Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M06L_opt_chloroform.com Output=Isavuconazole_GALJUC_2113413_M06L_opt_chloroform.log Initial command: /opt/g16/l1.exe "/tmp/Gau-14988.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= 14990. 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=chloroform) ---------------------------------------------------------------------- 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=7,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 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=7,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 = 0.00827 SCF Done: E(RM06L) = -1795.28462325 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.59227 -24.54479 -24.53346 -18.99446 -14.28153 Alpha occ. eigenvalues -- -14.21601 -14.21338 -14.19579 -14.18527 -10.15943 Alpha occ. eigenvalues -- -10.15579 -10.15388 -10.14788 -10.12884 -10.12251 Alpha occ. eigenvalues -- -10.11857 -10.11524 -10.11128 -10.11008 -10.10736 Alpha occ. eigenvalues -- -10.10349 -10.10048 -10.09580 -10.09489 -10.09403 Alpha occ. eigenvalues -- -10.08886 -10.08799 -10.08534 -10.08517 -10.08090 Alpha occ. eigenvalues -- -10.06641 -7.94639 -5.85784 -5.85369 -5.84980 Alpha occ. eigenvalues -- -1.21473 -1.20846 -1.04522 -1.01715 -0.95177 Alpha occ. eigenvalues -- -0.87631 -0.87215 -0.84761 -0.84619 -0.81321 Alpha occ. eigenvalues -- -0.79651 -0.78458 -0.77117 -0.74823 -0.73700 Alpha occ. eigenvalues -- -0.72771 -0.70951 -0.70218 -0.64461 -0.63344 Alpha occ. eigenvalues -- -0.61566 -0.60114 -0.59730 -0.58832 -0.57474 Alpha occ. eigenvalues -- -0.56289 -0.56060 -0.53177 -0.52821 -0.51151 Alpha occ. eigenvalues -- -0.50537 -0.50324 -0.49180 -0.48084 -0.46922 Alpha occ. eigenvalues -- -0.45867 -0.44917 -0.44171 -0.43875 -0.43099 Alpha occ. eigenvalues -- -0.42879 -0.42285 -0.41800 -0.41276 -0.40770 Alpha occ. eigenvalues -- -0.40510 -0.40290 -0.39849 -0.39425 -0.39217 Alpha occ. eigenvalues -- -0.38169 -0.38019 -0.37627 -0.36950 -0.35599 Alpha occ. eigenvalues -- -0.35316 -0.35045 -0.34534 -0.33973 -0.33532 Alpha occ. eigenvalues -- -0.32903 -0.32870 -0.32690 -0.31593 -0.31327 Alpha occ. eigenvalues -- -0.30695 -0.30210 -0.28637 -0.27513 -0.26916 Alpha occ. eigenvalues -- -0.26571 -0.25821 -0.25500 -0.25021 -0.24742 Alpha occ. eigenvalues -- -0.23751 -0.22389 -0.21723 Alpha virt. eigenvalues -- -0.09173 -0.06377 -0.04971 -0.04484 -0.02970 Alpha virt. eigenvalues -- -0.02231 -0.01558 0.00041 0.00268 0.02218 Alpha virt. eigenvalues -- 0.05604 0.06495 0.07250 0.08139 0.08755 Alpha virt. eigenvalues -- 0.09766 0.10015 0.11123 0.11310 0.11548 Alpha virt. eigenvalues -- 0.12514 0.12608 0.12966 0.13819 0.14521 Alpha virt. eigenvalues -- 0.14578 0.14846 0.15265 0.15866 0.16101 Alpha virt. eigenvalues -- 0.16839 0.17010 0.17357 0.18394 0.19334 Alpha virt. eigenvalues -- 0.20151 0.20404 0.20770 0.21346 0.21753 Alpha virt. eigenvalues -- 0.22824 0.23638 0.24275 0.24621 0.25491 Alpha virt. eigenvalues -- 0.26623 0.28184 0.28492 0.28999 0.29871 Alpha virt. eigenvalues -- 0.31114 0.31335 0.32299 0.33225 0.34469 Alpha virt. eigenvalues -- 0.35926 0.36777 0.37775 0.38060 0.39036 Alpha virt. eigenvalues -- 0.40283 0.41646 0.43216 0.44914 0.46589 Alpha virt. eigenvalues -- 0.47158 0.47972 0.48927 0.49338 0.49940 Alpha virt. eigenvalues -- 0.50408 0.51370 0.51866 0.51996 0.52525 Alpha virt. eigenvalues -- 0.53409 0.53590 0.53774 0.54415 0.54813 Alpha virt. eigenvalues -- 0.55260 0.55738 0.56045 0.56608 0.56885 Alpha virt. eigenvalues -- 0.56951 0.57402 0.57667 0.58382 0.58477 Alpha virt. eigenvalues -- 0.58799 0.59339 0.59848 0.60241 0.60811 Alpha virt. eigenvalues -- 0.61815 0.61987 0.62929 0.63689 0.63903 Alpha virt. eigenvalues -- 0.64616 0.64662 0.64965 0.65424 0.67064 Alpha virt. eigenvalues -- 0.68520 0.68659 0.69517 0.70250 0.71375 Alpha virt. eigenvalues -- 0.71481 0.71942 0.72612 0.73540 0.74495 Alpha virt. eigenvalues -- 0.75115 0.75458 0.76030 0.76237 0.76863 Alpha virt. eigenvalues -- 0.77561 0.77808 0.78223 0.78665 0.79436 Alpha virt. eigenvalues -- 0.79696 0.80111 0.80160 0.81083 0.81503 Alpha virt. eigenvalues -- 0.81801 0.82829 0.83055 0.83787 0.84230 Alpha virt. eigenvalues -- 0.84589 0.85099 0.85770 0.86353 0.86566 Alpha virt. eigenvalues -- 0.86893 0.87247 0.87937 0.88170 0.89394 Alpha virt. eigenvalues -- 0.90344 0.91055 0.91852 0.92363 0.92727 Alpha virt. eigenvalues -- 0.94096 0.94317 0.94956 0.96737 0.96855 Alpha virt. eigenvalues -- 0.98538 0.98915 1.00413 1.00757 1.01157 Alpha virt. eigenvalues -- 1.03473 1.03970 1.05276 1.07152 1.08649 Alpha virt. eigenvalues -- 1.09053 1.10143 1.10412 1.10850 1.12658 Alpha virt. eigenvalues -- 1.13256 1.13837 1.15491 1.16149 1.16598 Alpha virt. eigenvalues -- 1.17413 1.18893 1.19281 1.20069 1.20208 Alpha virt. eigenvalues -- 1.20946 1.22461 1.23285 1.25566 1.25852 Alpha virt. eigenvalues -- 1.26766 1.27208 1.27819 1.28247 1.29368 Alpha virt. eigenvalues -- 1.30112 1.31424 1.32549 1.33033 1.33140 Alpha virt. eigenvalues -- 1.33506 1.33691 1.34230 1.34323 1.35252 Alpha virt. eigenvalues -- 1.35973 1.37066 1.38191 1.38876 1.39772 Alpha virt. eigenvalues -- 1.41030 1.42280 1.42962 1.44009 1.44813 Alpha virt. eigenvalues -- 1.46193 1.46282 1.47265 1.48348 1.48754 Alpha virt. eigenvalues -- 1.49907 1.51079 1.51983 1.53592 1.54079 Alpha virt. eigenvalues -- 1.54812 1.56119 1.58691 1.60952 1.61077 Alpha virt. eigenvalues -- 1.61649 1.64139 1.65599 1.67417 1.67598 Alpha virt. eigenvalues -- 1.68945 1.72522 1.72809 1.73462 1.73864 Alpha virt. eigenvalues -- 1.75297 1.75665 1.76554 1.77327 1.78203 Alpha virt. eigenvalues -- 1.78472 1.79169 1.79974 1.80753 1.81098 Alpha virt. eigenvalues -- 1.81903 1.82190 1.83032 1.84484 1.84921 Alpha virt. eigenvalues -- 1.85622 1.86227 1.86638 1.88119 1.88345 Alpha virt. eigenvalues -- 1.89179 1.90199 1.90967 1.91373 1.91785 Alpha virt. eigenvalues -- 1.92109 1.92167 1.92454 1.93030 1.93705 Alpha virt. eigenvalues -- 1.94464 1.96013 1.96363 1.96528 1.97475 Alpha virt. eigenvalues -- 1.98107 1.99551 2.01130 2.01161 2.02738 Alpha virt. eigenvalues -- 2.03530 2.04336 2.04966 2.05970 2.06482 Alpha virt. eigenvalues -- 2.07276 2.07769 2.08557 2.08922 2.10618 Alpha virt. eigenvalues -- 2.10785 2.11786 2.13070 2.14547 2.15092 Alpha virt. eigenvalues -- 2.15944 2.17313 2.20415 2.21496 2.22512 Alpha virt. eigenvalues -- 2.22944 2.24379 2.24661 2.26274 2.26661 Alpha virt. eigenvalues -- 2.27020 2.27715 2.28757 2.29808 2.30297 Alpha virt. eigenvalues -- 2.30668 2.32110 2.32989 2.33333 2.33906 Alpha virt. eigenvalues -- 2.35914 2.36049 2.36400 2.37000 2.37568 Alpha virt. eigenvalues -- 2.39548 2.40112 2.40879 2.41517 2.41648 Alpha virt. eigenvalues -- 2.42462 2.44172 2.44895 2.46398 2.47178 Alpha virt. eigenvalues -- 2.48027 2.49069 2.49797 2.50286 2.51036 Alpha virt. eigenvalues -- 2.52371 2.53371 2.53577 2.55268 2.56016 Alpha virt. eigenvalues -- 2.57561 2.58220 2.58685 2.59517 2.61021 Alpha virt. eigenvalues -- 2.61235 2.61858 2.63163 2.64041 2.64553 Alpha virt. eigenvalues -- 2.65356 2.66222 2.66845 2.67190 2.68067 Alpha virt. eigenvalues -- 2.68970 2.71005 2.71398 2.72732 2.73067 Alpha virt. eigenvalues -- 2.74771 2.76672 2.77852 2.78472 2.78811 Alpha virt. eigenvalues -- 2.80127 2.81678 2.82872 2.84620 2.85368 Alpha virt. eigenvalues -- 2.86012 2.86180 2.87570 2.89922 2.91941 Alpha virt. eigenvalues -- 2.93024 2.94388 2.96169 2.96735 2.98446 Alpha virt. eigenvalues -- 2.99936 3.01149 3.06285 3.08304 3.10183 Alpha virt. eigenvalues -- 3.10724 3.11265 3.12465 3.13319 3.17035 Alpha virt. eigenvalues -- 3.18099 3.22330 3.22437 3.24763 3.26632 Alpha virt. eigenvalues -- 3.30737 3.30869 3.31278 3.34330 3.38514 Alpha virt. eigenvalues -- 3.40798 3.42692 3.43962 3.46338 3.49636 Alpha virt. eigenvalues -- 3.49743 3.51194 3.51622 3.52207 3.54278 Alpha virt. eigenvalues -- 3.57261 3.58304 3.65858 3.81116 3.86185 Alpha virt. eigenvalues -- 3.86544 4.02270 4.12171 4.14116 4.14344 Alpha virt. eigenvalues -- 4.17364 4.18549 4.21208 4.22845 4.23062 Alpha virt. eigenvalues -- 4.26784 4.30425 4.33157 4.34898 4.39091 Alpha virt. eigenvalues -- 4.41158 4.46236 4.48436 4.51030 4.52182 Alpha virt. eigenvalues -- 4.53446 4.55608 4.61586 4.72531 4.73194 Alpha virt. eigenvalues -- 4.76718 4.84239 4.95065 5.00203 5.35329 Alpha virt. eigenvalues -- 5.78026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.336953 -0.000066 0.000000 -0.000363 -0.000022 -0.000002 2 F -0.000066 9.155655 0.000000 0.000018 -0.000068 -0.000001 3 F 0.000000 0.000000 9.140913 0.000000 -0.000000 -0.000000 4 O -0.000363 0.000018 0.000000 8.274671 -0.002245 0.002570 5 N -0.000022 -0.000068 -0.000000 -0.002245 6.746453 0.273335 6 N -0.000002 -0.000001 -0.000000 0.002570 0.273335 6.827654 7 N -0.000000 -0.000000 0.000000 -0.000069 -0.082547 -0.067744 8 N -0.077992 -0.000000 0.000000 -0.011829 -0.000014 -0.000028 9 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000341 -0.120465 0.458757 11 C -0.000000 0.000020 -0.000001 0.000854 0.370301 -0.105496 12 C 0.000783 -0.005404 0.000000 -0.055948 0.235981 -0.050597 13 C 0.001819 0.001159 -0.000034 0.218907 -0.053482 -0.001838 14 C -0.060350 -0.006976 0.000000 -0.049604 0.003748 -0.000007 15 C 0.001070 -0.000074 -0.000000 -0.004919 -0.000089 0.000000 16 C 0.290713 0.000247 -0.000000 -0.007575 0.000012 -0.000039 17 C 0.306421 -0.000000 0.000000 -0.000034 0.000000 0.000001 18 C -0.086647 0.000000 -0.000000 0.000408 0.000001 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 20 C 0.002395 -0.000000 -0.000000 0.000068 0.000000 -0.000004 21 C 0.000251 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000004 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000048 -0.000000 -0.000000 -0.000081 -0.000000 0.000005 26 C -0.000235 -0.055542 0.003244 -0.050359 -0.003041 0.000028 27 C 0.000003 0.003004 -0.033337 -0.007630 0.000344 0.000044 28 C 0.000000 -0.000076 0.257379 0.000546 -0.000020 0.000001 29 C 0.000000 0.002989 -0.038962 -0.000006 0.000017 0.000000 30 C -0.000001 -0.040168 0.003178 -0.000069 0.000002 0.000000 31 C -0.000014 0.251376 0.000138 0.002240 -0.000781 -0.000012 32 H 0.000000 -0.000000 0.000000 0.000002 0.005056 -0.047070 33 H -0.000000 -0.000042 -0.000001 0.000027 -0.044435 0.002943 34 H 0.000739 0.000002 0.000000 0.281993 -0.000783 0.002700 35 H -0.004917 0.014199 -0.000000 0.003404 -0.000035 -0.000002 36 H -0.029434 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000029 -0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000018 -0.000000 -0.000000 0.000131 0.000000 -0.000006 41 H 0.000001 -0.000016 -0.000771 0.011922 -0.000060 0.000019 42 H -0.000000 -0.000020 -0.000895 0.000000 0.000000 0.000000 43 H 0.000000 -0.000159 -0.000020 0.000000 0.000000 0.000000 44 H 0.000138 0.012190 -0.000000 0.003234 -0.033022 0.002788 45 H -0.001792 0.000136 -0.000000 -0.002409 -0.033806 0.004001 46 H 0.000110 -0.000006 0.000000 0.011215 -0.000002 -0.000000 47 H 0.001267 -0.000002 0.000000 0.000177 0.000001 -0.000000 48 H -0.000223 0.000074 -0.000000 0.000066 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.077992 -0.000000 -0.000000 -0.000000 0.000783 2 F -0.000000 -0.000000 0.000000 0.000000 0.000020 -0.005404 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000069 -0.011829 0.000000 0.000341 0.000854 -0.055948 5 N -0.082547 -0.000014 -0.000000 -0.120465 0.370301 0.235981 6 N -0.067744 -0.000028 -0.000000 0.458757 -0.105496 -0.050597 7 N 6.778439 0.000000 0.000000 0.447570 0.504269 0.005965 8 N 0.000000 6.998642 -0.000000 0.000000 -0.000003 -0.005058 9 N 0.000000 -0.000000 6.732463 -0.000000 -0.000000 0.000000 10 C 0.447570 0.000000 -0.000000 4.734282 -0.129858 0.008954 11 C 0.504269 -0.000003 -0.000000 -0.129858 4.732386 -0.035268 12 C 0.005965 -0.005058 0.000000 0.008954 -0.035268 5.066203 13 C 0.000038 -0.001650 -0.000000 0.000237 -0.004338 0.331000 14 C -0.000000 -0.061142 0.000000 0.000006 0.000118 -0.071464 15 C 0.000000 -0.003506 -0.000000 -0.000000 -0.000001 0.004879 16 C -0.000000 0.400100 0.000000 0.000001 -0.000010 -0.006614 17 C 0.000000 -0.110473 -0.000000 0.000000 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-0.000043 -0.000020 35 H 0.000003 0.000065 0.000304 0.004838 -0.003311 -0.003794 36 H 0.000000 0.000000 -0.000003 -0.000000 0.000000 -0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 0.000001 0.000038 0.000000 -0.000000 41 H 0.000012 -0.000022 -0.000016 0.000017 0.000002 -0.000018 42 H -0.004118 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.498865 0.000003 -0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.534578 -0.022125 -0.000014 -0.000001 -0.000003 45 H -0.000000 -0.022125 0.535310 -0.000003 -0.000003 -0.000003 46 H 0.000000 -0.000014 -0.000003 0.547923 -0.027113 -0.026818 47 H 0.000000 -0.000001 -0.000003 -0.027113 0.553113 -0.026426 48 H -0.000001 -0.000003 -0.000003 -0.026818 -0.026426 0.557073 Mulliken charges: 1 1 S 0.319335 2 F -0.332447 3 F -0.330831 4 O -0.619652 5 N -0.260335 6 N -0.301997 7 N -0.517453 8 N -0.539225 9 N -0.519293 10 C 0.189537 11 C 0.263297 12 C -0.111907 13 C 0.312908 14 C -0.141304 15 C -0.371881 16 C 0.071434 17 C -0.414251 18 C 0.306911 19 C 0.270618 20 C 0.072224 21 C -0.161759 22 C -0.136701 23 C 0.060873 24 C -0.132697 25 C -0.147249 26 C -0.049837 27 C -0.213789 28 C 0.422575 29 C -0.214655 30 C -0.205087 31 C 0.365981 32 H 0.166458 33 H 0.178257 34 H 0.360688 35 H 0.147926 36 H 0.206993 37 H 0.153331 38 H 0.182033 39 H 0.182419 40 H 0.164009 41 H 0.189816 42 H 0.181791 43 H 0.184271 44 H 0.170359 45 H 0.165613 46 H 0.148219 47 H 0.144091 48 H 0.140385 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.319335 2 F -0.332447 3 F -0.330831 4 O -0.258964 5 N -0.260335 6 N -0.301997 7 N -0.517453 8 N -0.539225 9 N -0.519293 10 C 0.355995 11 C 0.441554 12 C 0.224065 13 C 0.312908 14 C 0.006622 15 C 0.060814 16 C 0.071434 17 C -0.207258 18 C 0.306911 19 C 0.270618 20 C 0.072224 21 C -0.008428 22 C 0.045333 23 C 0.060873 24 C 0.049722 25 C 0.016760 26 C -0.049837 27 C -0.023973 28 C 0.422575 29 C -0.032865 30 C -0.020816 31 C 0.365981 Electronic spatial extent (au): = 99960.8515 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.1064 Y= 1.0221 Z= -3.1905 Tot= 10.6472 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.9015 YY= -186.0693 ZZ= -234.1067 XY= -81.4867 XZ= -78.3746 YZ= -5.4988 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1243 YY= 19.9566 ZZ= -28.0809 XY= -81.4867 XZ= -78.3746 YZ= -5.4988 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -277.4257 YYY= -4918.0782 ZZZ= -3926.0315 XYY= -850.9769 XXY= -1652.0390 XXZ= -1189.7536 XZZ= -904.1513 YZZ= -1567.6034 YYZ= -1150.9947 XYZ= -473.7192 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4022.4031 YYYY= -90445.9370 ZZZZ= -59381.2534 XXXY= -2058.4304 XXXZ= -2633.1376 YYYX= -10094.5558 YYYZ= -26103.8221 ZZZX= -11565.6002 ZZZY= -24132.3532 XXYY= -15852.4121 XXZZ= -10675.8358 YYZZ= -21498.9568 XXYZ= -8286.4723 YYXZ= -4179.3158 ZZXY= -4770.0069 N-N= 3.125193200368D+03 E-N=-1.045267145895D+04 KE= 1.783701914973D+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 0.000764499 -0.000462230 0.000517983 2 9 0.001005754 -0.000323344 -0.000478857 3 9 0.002362987 -0.000630955 -0.001320993 4 8 0.002439623 0.000047524 0.000556718 5 7 0.000719196 0.001345465 -0.001577944 6 7 0.000589210 0.001287822 -0.001084655 7 7 0.002009659 0.000070930 0.000760551 8 7 0.001476280 -0.000009229 -0.000637145 9 7 0.000762720 -0.000403949 0.000663523 10 6 0.002309326 -0.000057698 0.001451360 11 6 -0.004177681 -0.001929943 -0.000107331 12 6 -0.002195884 -0.000598359 -0.000026611 13 6 -0.001649557 0.000434700 -0.000719627 14 6 -0.000076845 0.000391612 0.000069022 15 6 0.000086166 0.000151056 -0.000143208 16 6 -0.001239235 0.000334842 0.000348461 17 6 -0.000204643 0.000011594 0.000004926 18 6 -0.000402449 0.000245389 -0.000057650 19 6 -0.001362456 0.000784176 -0.001307219 20 6 -0.000285912 0.000058522 -0.000216522 21 6 -0.000802015 0.000277508 0.000731825 22 6 -0.000282906 -0.000117833 0.001177486 23 6 -0.000092169 0.000031087 -0.000009636 24 6 0.001334079 -0.000348179 -0.000643646 25 6 0.000417076 -0.000064503 -0.000218317 26 6 -0.000187794 0.000178936 0.000409665 27 6 0.000459645 0.000188141 -0.000313992 28 6 -0.002901781 0.000719996 0.001697957 29 6 0.000392647 -0.000073424 -0.000296135 30 6 -0.000193196 0.000047134 0.000019128 31 6 -0.000692459 0.000252648 0.000225953 32 1 0.000242276 0.000014466 0.000141644 33 1 -0.000076971 -0.000051504 0.000410015 34 1 -0.001046965 -0.001111064 0.000510575 35 1 0.000356220 -0.000330620 0.000102847 36 1 -0.000229499 0.000164702 -0.000027491 37 1 0.000344490 -0.000314689 0.000070578 38 1 -0.000368104 0.000170326 -0.000187362 39 1 -0.000135011 0.000070396 -0.000328653 40 1 0.000328223 -0.000174012 0.000100337 41 1 -0.000004749 -0.000163940 -0.000340053 42 1 -0.000271084 0.000087325 0.000019546 43 1 0.000233867 -0.000041910 -0.000135203 44 1 0.000527733 -0.000269691 0.000428065 45 1 -0.000297700 0.000164514 -0.000285414 46 1 -0.000011719 -0.000310741 0.000056712 47 1 0.000182417 0.000285831 0.000027416 48 1 -0.000155308 -0.000028827 -0.000038629 ------------------------------------------------------------------- Cartesian Forces: Max 0.004177681 RMS 0.000834657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003489515 RMS 0.000524425 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00387 0.00499 0.00766 Eigenvalues --- 0.01121 0.01245 0.01264 0.01465 0.01619 Eigenvalues --- 0.01679 0.01702 0.01755 0.01755 0.01804 Eigenvalues --- 0.01971 0.02048 0.02050 0.02124 0.02133 Eigenvalues --- 0.02154 0.02158 0.02174 0.02175 0.02193 Eigenvalues --- 0.02199 0.02209 0.02211 0.02218 0.02230 Eigenvalues --- 0.02235 0.02245 0.02256 0.02258 0.02320 Eigenvalues --- 0.02425 0.02474 0.02512 0.04030 0.04274 Eigenvalues --- 0.04724 0.04984 0.05383 0.05571 0.05667 Eigenvalues --- 0.05815 0.05942 0.07327 0.09492 0.12809 Eigenvalues --- 0.15997 0.15998 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16266 Eigenvalues --- 0.16627 0.17356 0.17936 0.22000 0.22001 Eigenvalues --- 0.22380 0.22962 0.23131 0.23499 0.23678 Eigenvalues --- 0.23944 0.24000 0.24598 0.24867 0.24974 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26538 0.27618 0.29547 Eigenvalues --- 0.30219 0.30348 0.32378 0.33517 0.34259 Eigenvalues --- 0.34441 0.34447 0.34492 0.34501 0.34556 Eigenvalues --- 0.35252 0.35393 0.35396 0.35438 0.35487 Eigenvalues --- 0.35532 0.35681 0.35685 0.35862 0.35938 Eigenvalues --- 0.36497 0.39159 0.41444 0.41686 0.42253 Eigenvalues --- 0.42786 0.43089 0.44726 0.45107 0.45160 Eigenvalues --- 0.46464 0.46651 0.46692 0.46920 0.47146 Eigenvalues --- 0.47660 0.48009 0.48343 0.48493 0.50717 Eigenvalues --- 0.52719 0.53017 0.53549 0.56566 0.57528 Eigenvalues --- 0.61021 0.62975 1.22351 RFO step: Lambda=-4.34315895D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05045897 RMS(Int)= 0.00052631 Iteration 2 RMS(Cart)= 0.00089663 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30093 -0.00033 0.00000 -0.00110 -0.00110 3.29983 R2 3.23871 -0.00072 0.00000 -0.00218 -0.00218 3.23653 R3 2.57217 -0.00115 0.00000 -0.00218 -0.00218 2.56999 R4 2.53766 0.00277 0.00000 0.00489 0.00489 2.54256 R5 2.65595 0.00190 0.00000 0.00424 0.00424 2.66019 R6 1.83638 0.00096 0.00000 0.00182 0.00182 1.83820 R7 2.56755 0.00134 0.00000 0.00227 0.00227 2.56982 R8 2.55514 -0.00213 0.00000 -0.00408 -0.00408 2.55106 R9 2.72712 0.00174 0.00000 0.00444 0.00444 2.73156 R10 2.50522 0.00014 0.00000 0.00026 0.00026 2.50548 R11 2.56785 0.00024 0.00000 0.00071 0.00071 2.56856 R12 2.49393 0.00349 0.00000 0.00574 0.00574 2.49967 R13 2.46688 0.00044 0.00000 0.00071 0.00071 2.46759 R14 2.60490 0.00041 0.00000 0.00090 0.00090 2.60580 R15 2.20826 0.00109 0.00000 0.00089 0.00089 2.20915 R16 2.04298 0.00028 0.00000 0.00078 0.00078 2.04377 R17 2.04577 -0.00027 0.00000 -0.00075 -0.00075 2.04502 R18 2.92980 0.00003 0.00000 0.00011 0.00011 2.92991 R19 2.06591 -0.00066 0.00000 -0.00192 -0.00192 2.06400 R20 2.06507 -0.00029 0.00000 -0.00085 -0.00085 2.06422 R21 2.95450 -0.00056 0.00000 -0.00209 -0.00209 2.95241 R22 2.87276 0.00057 0.00000 0.00189 0.00189 2.87465 R23 2.88876 -0.00002 0.00000 -0.00008 -0.00008 2.88868 R24 2.83457 -0.00008 0.00000 -0.00025 -0.00025 2.83432 R25 2.06894 -0.00049 0.00000 -0.00143 -0.00143 2.06751 R26 2.06403 0.00017 0.00000 0.00049 0.00049 2.06451 R27 2.06492 -0.00030 0.00000 -0.00088 -0.00088 2.06404 R28 2.06582 0.00003 0.00000 0.00008 0.00008 2.06590 R29 2.59845 0.00011 0.00000 0.00022 0.00022 2.59867 R30 2.04178 0.00007 0.00000 0.00019 0.00019 2.04197 R31 2.76611 -0.00019 0.00000 -0.00052 -0.00052 2.76559 R32 2.69325 -0.00096 0.00000 -0.00229 -0.00229 2.69096 R33 2.65173 0.00080 0.00000 0.00176 0.00176 2.65349 R34 2.65036 0.00096 0.00000 0.00211 0.00211 2.65247 R35 2.61437 -0.00024 0.00000 -0.00050 -0.00050 2.61386 R36 2.05268 -0.00037 0.00000 -0.00106 -0.00106 2.05162 R37 2.65268 0.00077 0.00000 0.00172 0.00172 2.65441 R38 2.05037 -0.00012 0.00000 -0.00033 -0.00033 2.05004 R39 2.65009 0.00066 0.00000 0.00146 0.00146 2.65155 R40 2.61732 -0.00032 0.00000 -0.00067 -0.00067 2.61664 R41 2.05041 -0.00003 0.00000 -0.00009 -0.00009 2.05032 R42 2.04970 -0.00005 0.00000 -0.00013 -0.00013 2.04957 R43 2.63728 0.00049 0.00000 0.00107 0.00107 2.63835 R44 2.63825 0.00007 0.00000 0.00019 0.00019 2.63843 R45 2.62122 -0.00013 0.00000 -0.00028 -0.00028 2.62093 R46 2.04584 -0.00004 0.00000 -0.00011 -0.00011 2.04572 R47 2.62163 -0.00018 0.00000 -0.00041 -0.00041 2.62122 R48 2.62815 -0.00017 0.00000 -0.00038 -0.00038 2.62777 R49 2.04820 -0.00002 0.00000 -0.00004 -0.00004 2.04816 R50 2.61789 0.00016 0.00000 0.00034 0.00034 2.61824 R51 2.04891 -0.00015 0.00000 -0.00042 -0.00042 2.04848 A1 1.55816 0.00026 0.00000 0.00073 0.00073 1.55889 A2 1.86458 -0.00086 0.00000 -0.00538 -0.00538 1.85920 A3 1.91419 -0.00047 0.00000 -0.00243 -0.00243 1.91176 A4 2.09560 0.00141 0.00000 0.00605 0.00605 2.10166 A5 2.26876 -0.00094 0.00000 -0.00337 -0.00337 2.26540 A6 1.77307 0.00186 0.00000 0.00695 0.00696 1.78002 A7 1.77867 0.00077 0.00000 0.00449 0.00449 1.78316 A8 1.95703 -0.00078 0.00000 -0.00275 -0.00274 1.95429 A9 2.02585 -0.00190 0.00000 -0.00789 -0.00789 2.01796 A10 2.11298 0.00094 0.00000 0.00390 0.00390 2.11688 A11 2.14433 0.00096 0.00000 0.00399 0.00399 2.14832 A12 1.93289 -0.00026 0.00000 -0.00108 -0.00109 1.93180 A13 2.14041 -0.00008 0.00000 -0.00081 -0.00081 2.13960 A14 2.20986 0.00035 0.00000 0.00187 0.00187 2.21172 A15 1.95561 -0.00050 0.00000 -0.00196 -0.00196 1.95365 A16 1.90850 -0.00021 0.00000 -0.00366 -0.00366 1.90484 A17 1.85688 0.00051 0.00000 0.00524 0.00524 1.86212 A18 1.92833 0.00044 0.00000 0.00170 0.00169 1.93002 A19 1.91797 0.00000 0.00000 0.00102 0.00102 1.91899 A20 1.89435 -0.00024 0.00000 -0.00229 -0.00228 1.89206 A21 1.91935 -0.00001 0.00000 -0.00220 -0.00222 1.91713 A22 1.92651 -0.00035 0.00000 -0.00400 -0.00402 1.92250 A23 1.86132 0.00035 0.00000 0.00557 0.00558 1.86690 A24 1.91467 -0.00020 0.00000 -0.00350 -0.00351 1.91116 A25 1.90861 -0.00010 0.00000 0.00078 0.00079 1.90940 A26 1.93274 0.00032 0.00000 0.00359 0.00359 1.93633 A27 1.93456 0.00036 0.00000 0.00111 0.00111 1.93566 A28 1.93186 -0.00080 0.00000 -0.00594 -0.00594 1.92591 A29 1.88346 0.00021 0.00000 0.00240 0.00241 1.88587 A30 1.92304 0.00030 0.00000 0.00075 0.00075 1.92379 A31 1.90527 -0.00028 0.00000 -0.00029 -0.00029 1.90498 A32 1.88435 0.00021 0.00000 0.00209 0.00209 1.88644 A33 1.92032 0.00031 0.00000 0.00247 0.00247 1.92278 A34 1.93721 -0.00033 0.00000 -0.00289 -0.00289 1.93431 A35 1.93096 0.00008 0.00000 0.00077 0.00077 1.93173 A36 1.89614 -0.00006 0.00000 -0.00093 -0.00093 1.89521 A37 1.88885 -0.00001 0.00000 0.00162 0.00161 1.89046 A38 1.88918 0.00001 0.00000 -0.00100 -0.00101 1.88818 A39 1.98562 0.00026 0.00000 0.00112 0.00112 1.98674 A40 2.12811 0.00073 0.00000 0.00287 0.00287 2.13097 A41 2.16943 -0.00098 0.00000 -0.00396 -0.00397 2.16547 A42 1.93292 -0.00020 0.00000 -0.00102 -0.00102 1.93190 A43 2.10565 -0.00017 0.00000 -0.00115 -0.00115 2.10450 A44 2.24442 0.00037 0.00000 0.00221 0.00221 2.24663 A45 1.99102 0.00045 0.00000 0.00191 0.00191 1.99293 A46 2.08855 -0.00014 0.00000 -0.00063 -0.00063 2.08791 A47 2.20357 -0.00030 0.00000 -0.00128 -0.00128 2.20230 A48 2.11664 -0.00031 0.00000 -0.00129 -0.00129 2.11535 A49 2.09737 -0.00011 0.00000 -0.00047 -0.00047 2.09690 A50 2.06917 0.00042 0.00000 0.00176 0.00176 2.07093 A51 2.11220 -0.00025 0.00000 -0.00100 -0.00100 2.11120 A52 2.09378 0.00039 0.00000 0.00213 0.00213 2.09591 A53 2.07712 -0.00013 0.00000 -0.00110 -0.00110 2.07602 A54 2.09435 -0.00045 0.00000 -0.00190 -0.00190 2.09245 A55 2.10291 -0.00022 0.00000 -0.00180 -0.00180 2.10111 A56 2.08591 0.00067 0.00000 0.00370 0.00370 2.08961 A57 2.09742 -0.00037 0.00000 -0.00153 -0.00153 2.09589 A58 2.10126 -0.00060 0.00000 -0.00245 -0.00245 2.09881 A59 2.08450 0.00096 0.00000 0.00398 0.00398 2.08848 A60 2.09621 -0.00069 0.00000 -0.00298 -0.00298 2.09323 A61 2.08583 0.00071 0.00000 0.00377 0.00377 2.08961 A62 2.10114 -0.00002 0.00000 -0.00079 -0.00079 2.10035 A63 2.10991 0.00001 0.00000 0.00014 0.00014 2.11006 A64 2.07752 0.00039 0.00000 0.00236 0.00236 2.07989 A65 2.09573 -0.00039 0.00000 -0.00250 -0.00250 2.09323 A66 2.10249 0.00059 0.00000 0.00235 0.00235 2.10484 A67 2.13634 -0.00009 0.00000 -0.00036 -0.00037 2.13597 A68 2.04355 -0.00050 0.00000 -0.00185 -0.00185 2.04170 A69 2.09396 0.00002 0.00000 0.00014 0.00013 2.09409 A70 2.08620 0.00027 0.00000 0.00173 0.00172 2.08792 A71 2.10293 -0.00029 0.00000 -0.00179 -0.00179 2.10114 A72 2.07306 -0.00046 0.00000 -0.00179 -0.00180 2.07126 A73 2.07489 0.00007 0.00000 0.00032 0.00032 2.07521 A74 2.13524 0.00039 0.00000 0.00148 0.00148 2.13671 A75 2.06458 -0.00026 0.00000 -0.00128 -0.00128 2.06330 A76 2.09634 0.00042 0.00000 0.00243 0.00243 2.09877 A77 2.12226 -0.00016 0.00000 -0.00115 -0.00115 2.12111 A78 2.08080 0.00004 0.00000 0.00016 0.00016 2.08096 A79 2.12232 -0.00025 0.00000 -0.00153 -0.00153 2.12079 A80 2.08005 0.00021 0.00000 0.00137 0.00137 2.08143 A81 2.08290 -0.00037 0.00000 -0.00150 -0.00150 2.08140 A82 2.05196 0.00005 0.00000 0.00014 0.00014 2.05210 A83 2.14824 0.00032 0.00000 0.00136 0.00136 2.14960 A84 3.13954 0.00008 0.00000 0.00424 0.00424 3.14377 A85 3.14417 -0.00009 0.00000 -0.00497 -0.00497 3.13920 D1 -0.00096 -0.00001 0.00000 -0.00127 -0.00128 -0.00224 D2 3.13321 0.00005 0.00000 0.00405 0.00406 3.13726 D3 0.00506 0.00000 0.00000 0.00043 0.00043 0.00549 D4 -3.11719 -0.00005 0.00000 -0.00159 -0.00159 -3.11877 D5 1.12709 0.00052 0.00000 0.03853 0.03854 1.16562 D6 -0.98783 0.00100 0.00000 0.04694 0.04693 -0.94090 D7 -3.08841 0.00059 0.00000 0.04149 0.04149 -3.04691 D8 0.01234 -0.00002 0.00000 -0.00157 -0.00157 0.01077 D9 3.06072 -0.00005 0.00000 0.00077 0.00077 3.06149 D10 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-3.11024 D47 -1.03410 0.00008 0.00000 -0.01709 -0.01709 -1.05119 D48 -0.04534 0.00005 0.00000 0.01559 0.01560 -0.02975 D49 3.14061 0.00000 0.00000 0.01199 0.01199 -3.13058 D50 2.02936 0.00018 0.00000 0.01655 0.01656 2.04592 D51 -1.06787 0.00013 0.00000 0.01295 0.01295 -1.05492 D52 -2.14191 0.00007 0.00000 0.01499 0.01499 -2.12692 D53 1.04405 0.00002 0.00000 0.01139 0.01138 1.05542 D54 1.00940 -0.00016 0.00000 0.00318 0.00318 1.01258 D55 3.10872 -0.00024 0.00000 0.00177 0.00177 3.11049 D56 -1.07684 -0.00039 0.00000 -0.00089 -0.00089 -1.07774 D57 -1.13500 0.00040 0.00000 0.00945 0.00945 -1.12555 D58 0.96432 0.00032 0.00000 0.00804 0.00804 0.97236 D59 3.06194 0.00017 0.00000 0.00538 0.00538 3.06732 D60 3.08170 0.00013 0.00000 0.00663 0.00663 3.08833 D61 -1.10216 0.00005 0.00000 0.00522 0.00522 -1.09695 D62 0.99546 -0.00010 0.00000 0.00256 0.00256 0.99802 D63 2.32850 -0.00001 0.00000 0.00985 0.00985 2.33835 D64 -0.82132 0.00007 0.00000 0.01577 0.01577 -0.80555 D65 -1.80870 0.00011 0.00000 0.00772 0.00773 -1.80098 D66 1.32466 0.00019 0.00000 0.01364 0.01364 1.33830 D67 0.27058 0.00007 0.00000 0.00906 0.00907 0.27964 D68 -2.87924 0.00015 0.00000 0.01498 0.01498 -2.86426 D69 -0.00817 0.00001 0.00000 0.00043 0.00043 -0.00774 D70 -3.13931 0.00001 0.00000 0.00014 0.00014 -3.13917 D71 3.11213 0.00005 0.00000 0.00260 0.00260 3.11473 D72 -0.01901 0.00005 0.00000 0.00231 0.00231 -0.01670 D73 2.98821 0.00007 0.00000 0.00573 0.00573 2.99393 D74 -0.15642 0.00008 0.00000 0.00602 0.00602 -0.15040 D75 -0.16436 0.00008 0.00000 0.00605 0.00605 -0.15832 D76 2.97419 0.00008 0.00000 0.00634 0.00634 2.98053 D77 3.13187 0.00002 0.00000 0.00108 0.00108 3.13295 D78 -0.02384 0.00007 0.00000 0.00341 0.00341 -0.02042 D79 -0.00673 0.00002 0.00000 0.00080 0.00079 -0.00594 D80 3.12074 0.00007 0.00000 0.00313 0.00313 3.12387 D81 -3.13348 -0.00002 0.00000 -0.00099 -0.00099 -3.13447 D82 0.00167 -0.00002 0.00000 -0.00116 -0.00116 0.00051 D83 0.00516 -0.00002 0.00000 -0.00072 -0.00072 0.00445 D84 3.14031 -0.00002 0.00000 -0.00088 -0.00088 3.13943 D85 0.00322 -0.00000 0.00000 -0.00015 -0.00015 0.00307 D86 3.13861 0.00001 0.00000 0.00056 0.00056 3.13917 D87 -3.12439 -0.00006 0.00000 -0.00249 -0.00249 -3.12687 D88 0.01101 -0.00004 0.00000 -0.00178 -0.00178 0.00923 D89 -3.14107 -0.00001 0.00000 -0.00065 -0.00065 3.14147 D90 0.00195 -0.00001 0.00000 -0.00058 -0.00058 0.00137 D91 0.00666 -0.00003 0.00000 -0.00133 -0.00133 0.00534 D92 -3.13351 -0.00003 0.00000 -0.00127 -0.00127 -3.13477 D93 3.13953 0.00002 0.00000 0.00072 0.00072 3.14025 D94 -0.00078 0.00003 0.00000 0.00148 0.00148 0.00070 D95 -0.00349 0.00001 0.00000 0.00066 0.00066 -0.00283 D96 3.13939 0.00003 0.00000 0.00142 0.00142 3.14081 D97 -0.00011 -0.00000 0.00000 -0.00001 -0.00001 -0.00012 D98 -3.13520 0.00000 0.00000 0.00014 0.00014 -3.13505 D99 3.14018 -0.00002 0.00000 -0.00076 -0.00076 3.13942 D100 0.00510 -0.00001 0.00000 -0.00061 -0.00061 0.00448 D101 -3.09966 -0.00006 0.00000 -0.00342 -0.00342 -3.10308 D102 0.02650 0.00007 0.00000 0.00230 0.00231 0.02881 D103 -0.00013 -0.00001 0.00000 0.00002 0.00002 -0.00011 D104 3.12603 0.00012 0.00000 0.00575 0.00576 3.13178 D105 -0.02954 0.00008 0.00000 0.00390 0.00390 -0.02564 D106 3.09761 0.00007 0.00000 0.00326 0.00326 3.10087 D107 -3.12819 0.00001 0.00000 0.00031 0.00032 -3.12787 D108 -0.00103 0.00000 0.00000 -0.00033 -0.00033 -0.00136 D109 3.14122 -0.00002 0.00000 -0.00081 -0.00081 3.14040 D110 0.00148 0.00001 0.00000 0.00025 0.00025 0.00173 D111 0.01521 -0.00015 0.00000 -0.00663 -0.00662 0.00859 D112 -3.12453 -0.00012 0.00000 -0.00556 -0.00556 -3.13008 D113 -3.14138 0.00002 0.00000 0.00084 0.00085 -3.14053 D114 -0.00175 0.00004 0.00000 0.00156 0.00156 -0.00019 D115 -0.00164 -0.00000 0.00000 -0.00023 -0.00022 -0.00186 D116 3.13799 0.00001 0.00000 0.00049 0.00049 3.13848 D117 0.00047 -0.00000 0.00000 -0.00007 -0.00008 0.00039 D118 3.14050 -0.00001 0.00000 -0.00033 -0.00033 3.14018 D119 -3.13913 -0.00002 0.00000 -0.00080 -0.00080 -3.13993 D120 0.00091 -0.00002 0.00000 -0.00106 -0.00105 -0.00015 D121 3.12827 -0.00001 0.00000 -0.00029 -0.00029 3.12798 D122 0.00087 0.00001 0.00000 0.00036 0.00036 0.00123 D123 -0.01181 -0.00000 0.00000 -0.00004 -0.00004 -0.01185 D124 -3.13921 0.00001 0.00000 0.00061 0.00061 -3.13860 Item Value Threshold Converged? Maximum Force 0.003490 0.000002 NO RMS Force 0.000524 0.000001 NO Maximum Displacement 0.250959 0.000006 NO RMS Displacement 0.050589 0.000004 NO Predicted change in Energy=-2.264345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961669 7.983086 6.694838 2 9 0 -2.005989 10.829284 2.883858 3 9 0 2.360410 9.502514 -0.055355 4 8 0 1.087056 8.371769 4.428493 5 7 0 1.127350 11.158540 5.049613 6 7 0 2.186947 10.888944 5.858233 7 7 0 2.711917 12.521063 4.366780 8 7 0 -0.480902 7.348747 6.494060 9 7 0 3.722341 4.229751 12.048204 10 6 0 3.101084 11.736075 5.405928 11 6 0 1.466199 12.123086 4.168002 12 6 0 -0.081249 10.370800 5.139984 13 6 0 -0.054367 9.156236 4.176666 14 6 0 -1.348207 8.303543 4.376215 15 6 0 -1.352358 7.092228 3.443803 16 6 0 -1.464920 7.859247 5.803996 17 6 0 -2.182735 7.299843 8.058573 18 6 0 -0.864139 7.027350 7.779081 19 6 0 2.939037 4.707151 11.323527 20 6 0 0.110073 6.438215 8.698664 21 6 0 -0.188833 6.260447 10.059080 22 6 0 0.731906 5.693776 10.921843 23 6 0 1.987916 5.290864 10.438992 24 6 0 2.299929 5.468329 9.082542 25 6 0 1.369503 6.035168 8.227963 26 6 0 0.054818 9.651202 2.742395 27 6 0 1.167895 9.330869 1.962844 28 6 0 1.275997 9.826747 0.672101 29 6 0 0.309927 10.645953 0.106738 30 6 0 -0.804328 10.973117 0.871623 31 6 0 -0.910465 10.474937 2.160107 32 1 0 4.085148 11.791002 5.851207 33 1 0 0.777794 12.499461 3.422651 34 1 0 0.969012 7.987950 5.314471 35 1 0 -2.210322 8.936592 4.145959 36 1 0 -2.730456 7.122680 8.973029 37 1 0 -1.149734 6.579008 10.451346 38 1 0 0.491936 5.562897 11.971675 39 1 0 3.270064 5.158160 8.708611 40 1 0 1.608419 6.166762 7.178237 41 1 0 1.947062 8.702477 2.375079 42 1 0 0.431698 11.016103 -0.904631 43 1 0 -1.590798 11.610213 0.483483 44 1 0 -0.941654 11.009534 4.928641 45 1 0 -0.153895 10.025137 6.173641 46 1 0 -0.468188 6.476023 3.622897 47 1 0 -2.242158 6.480011 3.606413 48 1 0 -1.343430 7.410120 2.397855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.851570 0.000000 3 F 8.729164 5.428143 0.000000 4 O 4.656132 4.241721 4.796344 0.000000 5 N 5.432343 3.823181 5.506683 2.855435 0.000000 6 N 5.970943 5.141126 6.076414 3.096787 1.359888 7 N 7.629067 5.226835 5.365676 4.456526 2.198540 8 N 2.568444 5.241525 7.456984 2.787765 4.380345 9 N 9.349976 12.663050 13.272265 9.064272 10.184419 10 C 7.245909 5.767608 5.946681 4.041070 2.087135 11 C 6.567383 3.921612 5.050125 3.779417 1.349965 12 C 4.051613 3.000823 5.805788 2.422247 1.445480 13 C 4.021179 2.877372 4.884778 1.407711 2.483488 14 C 2.842880 3.006521 5.901711 2.436779 3.838340 15 C 3.735337 3.834887 5.642538 2.925334 5.026178 16 C 1.746194 4.200128 7.187870 2.944022 4.263132 17 C 1.712698 6.266248 9.556555 5.001803 5.907626 18 C 2.547283 6.302518 8.826242 4.103786 5.336924 19 C 8.183816 11.539576 12.361605 8.025008 9.179577 20 C 3.979641 7.587567 9.543940 4.788265 6.052429 21 C 4.687668 8.698283 10.922977 6.147282 7.128704 22 C 6.062261 9.923644 11.732749 7.032878 8.031383 23 C 6.764994 10.183585 11.314065 6.813928 8.013464 24 C 6.301552 9.257670 9.988968 5.617935 7.072338 25 C 4.990382 7.933281 9.034254 4.469390 6.034027 26 C 5.244389 2.377985 3.628398 2.354865 2.957304 27 C 6.423518 3.628643 2.350465 2.646853 3.587501 28 C 7.591460 4.082692 1.345464 4.032759 4.578032 29 C 7.822868 3.620701 2.353340 4.945039 5.036163 30 C 6.892332 2.348141 3.610752 4.795380 4.606665 31 C 5.566016 1.359981 4.068477 3.682252 3.601284 32 H 8.054165 6.843392 6.565012 4.764854 3.129079 33 H 6.714792 3.290780 4.856222 4.259719 2.137115 34 H 4.166016 4.778251 5.750211 0.972733 3.185571 35 H 2.823204 2.284060 6.234011 3.357313 4.110194 36 H 2.446204 7.165317 10.634484 6.065181 6.823784 37 H 4.400671 8.721519 11.456822 6.670231 7.438814 38 H 6.754978 10.796429 12.793015 8.071154 8.923560 39 H 7.132320 9.691549 9.823848 5.780330 7.347384 40 H 4.941499 7.296899 8.001099 3.562999 5.447965 41 H 6.578259 4.517607 2.591896 2.250664 3.722540 42 H 8.858107 4.508866 2.594640 5.988674 5.996436 43 H 7.322313 2.558131 4.510520 5.763812 5.333093 44 H 4.044664 2.312237 6.165627 3.365058 2.077886 45 H 3.510729 3.859997 6.737601 2.705389 2.046859 46 H 4.233853 4.675670 5.539869 2.581012 5.148517 47 H 3.509316 4.415205 6.612692 3.916405 5.943487 48 H 4.627208 3.516513 4.910681 3.309912 5.214137 6 7 8 9 10 6 N 0.000000 7 N 2.272408 0.000000 8 N 4.478246 6.439896 0.000000 9 N 9.220522 11.347735 7.631770 0.000000 10 C 1.325842 1.359222 5.767435 10.042445 0.000000 11 C 2.213474 1.322766 5.656506 11.379477 2.086884 12 C 2.434967 3.608774 3.335573 9.995163 3.473031 13 C 3.294455 4.360106 2.969725 10.024714 4.257173 14 C 4.623634 5.854244 2.479742 10.058114 5.713036 15 C 5.724614 6.844155 3.182657 10.391441 6.726693 16 C 4.745328 6.422156 1.305791 8.892191 6.003053 17 C 6.067722 8.052830 2.312212 7.759674 7.391577 18 C 5.283056 7.390051 1.378929 6.862053 6.597495 19 C 8.285508 10.464470 6.480568 1.169031 9.189669 20 C 5.673661 7.907960 2.457356 5.398631 6.917772 21 C 6.686884 8.944939 3.738859 4.835041 7.903030 22 C 7.399125 9.669599 4.880071 3.514935 8.517494 23 C 7.236122 9.469514 5.088460 2.593021 8.252976 24 C 6.308090 8.494068 4.239013 3.514610 7.310539 25 C 5.462872 7.666657 2.855855 4.836282 6.592616 26 C 3.973213 4.234962 4.434330 11.377211 4.552015 27 C 4.317421 4.282552 5.213373 11.587108 4.623534 28 C 5.371598 4.792897 6.566764 12.912269 5.420849 29 C 6.054911 5.237705 7.231519 13.978943 6.087721 30 C 5.815591 5.193866 6.697198 13.815921 6.032766 31 C 4.841642 4.709319 5.361038 12.579336 5.312095 32 H 2.101649 2.149948 6.402789 9.782991 1.081514 33 H 3.242151 2.152366 6.127620 12.306853 3.148622 34 H 3.192931 4.948227 1.975414 8.188287 4.313066 35 H 5.106812 6.093080 3.320501 10.945151 6.134791 36 H 6.933076 8.943125 3.355128 7.711312 8.247089 37 H 7.127810 9.340359 4.086557 5.639688 8.373831 38 H 8.283357 10.544137 5.842940 3.495519 9.382154 39 H 6.491508 8.565942 4.875721 3.495623 7.362421 40 H 4.937216 7.035562 2.496087 5.651306 6.032112 41 H 4.119532 4.374183 4.969266 10.803992 4.440780 42 H 6.988091 5.937347 8.308007 14.988624 6.889640 43 H 6.609049 5.867112 7.451107 14.712017 6.801475 44 H 3.266010 3.993617 4.008016 10.881474 4.135141 45 H 2.514992 4.208000 2.715265 9.117138 3.756538 46 H 5.614298 6.870876 3.000898 9.674300 6.602049 47 H 6.642767 7.849543 3.492168 10.578410 7.708093 48 H 6.044832 6.815001 4.186480 11.353679 6.893192 11 12 13 14 15 11 C 0.000000 12 C 2.531768 0.000000 13 C 3.333826 1.550442 0.000000 14 C 4.749015 2.542062 1.562347 0.000000 15 C 5.811907 3.904073 2.545977 1.528625 0.000000 16 C 5.426625 2.943358 2.513970 1.499860 2.484250 17 C 7.191310 4.729184 4.800557 3.906867 4.693477 18 C 6.666101 4.330867 4.262075 3.666400 4.363164 19 C 10.409942 8.912646 8.934901 8.920743 9.284111 20 C 7.394845 5.307168 5.278555 4.928447 5.493632 21 C 8.474342 6.411246 6.557932 6.149256 6.768126 22 C 9.353587 7.481020 7.622616 7.347313 7.888023 23 C 9.288528 7.626708 7.637326 7.547398 7.958329 24 C 8.314662 6.726663 6.573507 6.595215 6.911702 25 C 7.318154 5.517064 5.308623 5.231389 5.604827 26 C 3.183483 2.506944 1.521199 2.540479 3.003409 27 C 3.570460 3.568758 2.534842 3.634629 3.681905 28 C 4.186965 4.701073 3.808074 4.788221 4.697678 29 C 4.473562 5.055917 4.349285 5.144388 5.150549 30 C 4.164594 4.370874 3.845362 4.438986 4.688043 31 C 3.520877 3.094852 2.557026 3.133321 3.644978 32 H 3.130871 4.458887 5.184753 6.622637 7.578954 33 H 1.082177 2.866773 3.526781 4.799468 5.811726 34 H 4.319831 2.609878 1.925304 2.519807 3.112953 35 H 4.865289 2.752815 2.167332 1.094080 2.151931 36 H 8.105816 5.679861 5.856783 4.943253 5.698458 37 H 8.778401 6.612860 6.871212 6.318278 7.029233 38 H 10.241220 8.373558 8.600739 8.281805 8.858040 39 H 8.507718 7.151085 6.897462 7.070468 7.268122 40 H 6.675293 4.968238 4.550960 4.599870 4.854758 41 H 3.891834 3.813404 2.730812 3.875887 3.823774 42 H 5.294074 6.100566 5.432766 6.197853 6.122788 43 H 4.814972 5.049543 4.692784 5.113343 5.406712 44 H 2.759769 1.092220 2.188026 2.791568 4.209360 45 H 3.323956 1.092340 2.180093 2.760618 4.182139 46 H 5.994024 4.197686 2.767933 2.163736 1.092492 47 H 6.775809 4.707399 3.503398 2.171868 1.092244 48 H 5.765370 4.228239 2.806203 2.170746 1.093226 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.225748 1.375159 0.000000 19 C 7.732773 6.604129 5.693028 0.000000 20 C 3.588737 2.531617 1.463489 4.229601 0.000000 21 C 4.721260 3.009654 2.498514 3.714179 1.404164 22 C 5.975589 4.390091 3.768651 2.450757 2.425571 23 C 6.324702 5.205451 4.269042 1.423993 2.805610 24 C 5.535291 4.949468 3.760436 2.451502 2.425595 25 C 4.151726 3.774452 2.484969 3.716125 1.403627 26 C 3.859288 6.228746 5.753024 10.314950 6.767826 27 C 4.883834 7.246357 6.577535 10.589528 7.406598 28 C 6.141663 8.538620 7.932589 11.934356 8.790178 29 C 6.585937 8.980061 8.563736 12.961403 9.569023 30 C 5.870338 8.188113 7.955227 12.748232 9.091976 31 C 4.519643 6.818488 6.592486 11.491487 7.751731 32 H 6.801778 8.020556 7.134740 9.024456 7.249935 33 H 5.677337 7.569183 7.184597 11.305526 8.063551 34 H 2.486005 4.235220 3.218306 7.124142 3.819975 35 H 2.113145 4.241257 4.319374 9.793955 5.687991 36 H 3.490971 1.080563 2.217598 6.595663 2.934684 37 H 4.830758 2.704082 2.724624 4.580676 2.163061 38 H 6.866060 5.048091 4.643426 2.672208 3.409488 39 H 6.176790 5.894266 4.631363 2.674093 3.409426 40 H 3.768084 4.053604 2.686106 4.591780 2.151842 41 H 4.910207 7.164126 6.317606 9.849943 6.963414 42 H 7.653011 10.049123 9.643454 13.986332 10.643485 43 H 6.511025 8.735655 8.646180 13.626380 9.855543 44 H 3.311248 5.009847 4.897837 9.781327 6.017986 45 H 2.558614 3.885407 3.473991 8.023000 4.394477 46 H 2.768389 4.826341 4.211248 8.604522 5.108740 47 H 2.708461 4.527404 4.428282 9.462646 5.609435 48 H 3.437771 5.723663 5.416071 10.262221 6.538919 21 22 23 24 25 21 C 0.000000 22 C 1.383198 0.000000 23 C 2.413018 1.404651 0.000000 24 C 2.788371 2.427458 1.403140 0.000000 25 C 2.414984 2.789278 2.413519 1.384668 0.000000 26 C 8.067866 9.111698 9.054668 7.920506 6.700414 27 C 8.764544 9.678956 9.425452 8.178681 7.081949 28 C 10.147886 11.065022 10.792276 9.527842 8.454340 29 C 10.887173 11.902463 11.757895 10.551444 9.398741 30 C 10.343957 11.455932 11.472540 10.361385 9.122752 31 C 8.982007 10.115577 10.188972 9.126492 7.856759 32 H 8.158440 8.609979 8.227876 7.321525 6.793623 33 H 9.159795 10.127060 10.131994 9.153583 8.076399 34 H 5.180365 6.063174 5.879894 4.724213 3.530182 35 H 6.798027 8.067538 8.397547 7.532667 6.155986 36 H 2.895307 4.222273 5.269500 5.296569 4.306677 37 H 1.085673 2.132034 3.391801 3.873940 3.403785 38 H 2.146636 1.084833 2.158952 3.409526 3.874086 39 H 3.873341 3.409916 2.157715 1.084984 2.147626 40 H 3.396784 3.873833 3.397608 2.142983 1.084584 41 H 8.340829 9.141995 8.755996 7.454817 6.457891 42 H 11.966799 12.972386 12.801483 11.576343 10.444782 43 H 11.057918 12.221233 12.322886 11.260742 9.991070 44 H 7.031498 8.183920 8.464604 7.646418 6.400881 45 H 5.410245 6.487739 6.722642 5.936957 4.739286 46 H 6.445848 7.438196 7.341403 6.203680 4.977760 47 H 6.775047 7.935915 8.123530 7.186241 5.882237 48 H 7.832573 8.939308 8.958180 7.856823 6.575763 26 27 28 29 30 26 C 0.000000 27 C 1.396156 0.000000 28 C 2.410023 1.386939 0.000000 29 C 2.828657 2.431190 1.387092 0.000000 30 C 2.446504 2.788800 2.383636 1.390557 0.000000 31 C 1.396199 2.380627 2.723037 2.394772 1.385511 32 H 5.521505 5.448118 6.210698 6.968670 7.026534 33 H 3.016293 3.510440 3.867445 3.827489 3.367578 34 H 3.196519 3.616129 5.002701 5.883864 5.638693 35 H 2.758898 4.041508 5.001448 5.058545 4.104330 36 H 7.278185 8.319611 9.605678 10.013416 9.174345 37 H 8.385538 9.219480 10.586105 11.210780 10.545075 38 H 10.103708 10.715934 12.102709 12.909196 12.416197 39 H 8.131480 8.205851 9.505657 10.624053 10.575102 40 H 5.850785 6.116041 7.472336 8.470852 8.288291 41 H 2.148392 1.082551 2.148126 3.406271 3.871218 42 H 3.912262 3.406526 2.147904 1.083839 2.164414 43 H 3.412984 3.872248 3.381544 2.164368 1.084011 44 H 2.760017 4.008000 4.943187 4.994938 4.059505 45 H 3.457866 4.467656 5.687785 6.116197 5.425231 46 H 3.336252 3.685470 4.793405 5.509733 5.282646 47 H 4.009872 4.738899 5.673468 6.009653 5.452928 48 H 2.663880 3.191436 3.959761 4.295745 3.913434 31 32 33 34 35 31 C 0.000000 32 H 6.349205 0.000000 33 H 2.922830 4.163940 0.000000 34 H 4.434811 4.945866 4.895843 0.000000 35 H 2.828380 7.119583 4.705958 3.517599 0.000000 36 H 7.808066 8.831277 8.486712 5.274447 5.182801 37 H 9.164069 8.702307 9.389871 5.732511 6.814761 38 H 11.061724 9.442489 11.012877 7.101187 8.940126 39 H 9.414236 7.267992 9.383362 4.982242 8.070253 40 H 7.077201 6.287071 7.409281 2.683131 5.607981 41 H 3.369464 5.117994 4.108732 3.179176 4.524894 42 H 3.389231 7.719425 4.587538 6.937986 6.067380 43 H 2.136065 7.814187 3.878105 6.558343 4.576657 44 H 2.819849 5.170160 2.728441 3.595758 2.553272 45 H 4.108914 4.603447 3.815530 2.479763 3.086311 46 H 4.280966 7.344878 6.154216 2.685683 3.059906 47 H 4.452486 8.560405 6.737036 3.937379 2.515336 48 H 3.104366 7.783780 5.608136 3.766686 2.477395 36 37 38 39 40 36 H 0.000000 37 H 2.231520 0.000000 38 H 4.669969 2.457430 0.000000 39 H 6.319454 4.958886 4.304578 0.000000 40 H 4.791753 4.300070 4.958653 2.473942 0.000000 41 H 8.240624 8.906479 10.201422 7.377408 5.441953 42 H 11.078183 12.294184 13.983575 11.609748 9.499134 43 H 9.670014 11.174339 13.148627 11.528647 9.202493 44 H 5.887658 7.083299 9.018058 8.140351 5.917431 45 H 4.785342 5.582675 7.344787 6.468156 4.359131 46 H 5.844650 6.863150 8.453268 6.447928 4.128969 47 H 5.426973 6.932266 8.848389 7.626553 5.261463 48 H 6.726022 8.098579 9.921635 8.135188 5.754251 41 42 43 44 45 41 H 0.000000 42 H 4.290186 0.000000 43 H 4.954747 2.523949 0.000000 44 H 4.493092 5.992763 4.532288 0.000000 45 H 4.537899 7.171253 6.079067 1.771899 0.000000 46 H 3.513913 6.474615 6.121771 4.741504 4.381928 47 H 4.899501 6.933625 6.041186 4.894505 4.849683 48 H 3.535258 5.201982 4.622423 4.418381 4.744457 46 47 48 46 H 0.000000 47 H 1.774051 0.000000 48 H 1.771810 1.770148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367224 0.0723002 0.0649821 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6579543243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.011476 -0.006893 0.009880 Rot= 1.000000 0.000312 0.000243 -0.000030 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3594 3428. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2827 1525. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1795.28475443 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000650753 -0.000226433 -0.000326707 2 9 0.000138287 -0.000260585 0.000014643 3 9 0.000695371 -0.000241707 -0.000408908 4 8 0.001778444 0.001646254 -0.001961536 5 7 0.002211070 0.000461570 0.000832636 6 7 -0.000129713 -0.000914110 0.000955468 7 7 0.000415797 0.001089570 -0.000637118 8 7 -0.000524164 -0.000621136 0.000904966 9 7 -0.000060483 -0.000146118 0.000131052 10 6 -0.002016123 -0.000175243 -0.000932502 11 6 0.000096503 -0.000158245 0.000422907 12 6 -0.000322486 -0.000197215 -0.000439706 13 6 -0.000378864 0.000145041 0.000166858 14 6 0.000483570 0.000043927 -0.000364464 15 6 -0.000128717 -0.000012914 -0.000048541 16 6 -0.001719543 0.000865818 0.000036306 17 6 0.000271009 -0.000028381 -0.000158957 18 6 0.000073756 -0.000159900 0.000593639 19 6 0.000273763 0.000217809 -0.000193994 20 6 0.000108503 -0.000060453 -0.000014139 21 6 -0.000089328 0.000065772 -0.000201080 22 6 0.000270696 -0.000137612 0.000066321 23 6 -0.000336504 -0.000016523 0.000101490 24 6 0.000264700 -0.000149689 0.000150549 25 6 -0.000332028 0.000195845 0.000054125 26 6 -0.000068340 -0.000493204 0.000139722 27 6 -0.000037361 -0.000091457 0.000181673 28 6 -0.001060546 0.000374723 0.000772552 29 6 0.000422416 -0.000108173 -0.000252417 30 6 -0.000094300 -0.000063050 0.000111972 31 6 -0.000411991 -0.000161098 0.000135739 32 1 -0.000197894 -0.000059315 -0.000072413 33 1 0.000226715 0.000168202 -0.000008242 34 1 -0.000494164 -0.000930704 0.000515415 35 1 -0.000127281 0.000119896 -0.000145780 36 1 -0.000002270 0.000062059 -0.000091436 37 1 0.000023807 -0.000049764 -0.000017023 38 1 0.000014185 0.000003130 -0.000065204 39 1 -0.000084385 0.000016414 0.000032201 40 1 0.000053783 -0.000092933 0.000058761 41 1 0.000058915 -0.000074730 0.000036273 42 1 -0.000088702 0.000029232 0.000038154 43 1 0.000025625 0.000003354 -0.000035749 44 1 0.000172681 0.000287977 -0.000032532 45 1 0.000058786 -0.000063279 -0.000144556 46 1 0.000002958 -0.000021637 0.000010233 47 1 -0.000047018 -0.000088090 0.000006198 48 1 -0.000039886 0.000007103 0.000083151 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211070 RMS 0.000509601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001710449 RMS 0.000414224 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= -1.31D-04 DEPred=-2.26D-04 R= 5.79D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 5.0454D-01 6.2169D-01 Trust test= 5.79D-01 RLast= 2.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00197 0.00312 0.00387 0.00545 0.00780 Eigenvalues --- 0.01032 0.01218 0.01274 0.01300 0.01472 Eigenvalues --- 0.01678 0.01702 0.01755 0.01774 0.01804 Eigenvalues --- 0.01971 0.02047 0.02049 0.02124 0.02133 Eigenvalues --- 0.02154 0.02159 0.02173 0.02174 0.02192 Eigenvalues --- 0.02200 0.02209 0.02210 0.02217 0.02230 Eigenvalues --- 0.02235 0.02245 0.02256 0.02258 0.02319 Eigenvalues --- 0.02426 0.02472 0.02513 0.04182 0.04387 Eigenvalues --- 0.04719 0.05071 0.05371 0.05586 0.05638 Eigenvalues --- 0.05820 0.06458 0.07274 0.09472 0.12654 Eigenvalues --- 0.15455 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16389 Eigenvalues --- 0.17128 0.17560 0.18313 0.21947 0.22053 Eigenvalues --- 0.22380 0.22866 0.23412 0.23506 0.23669 Eigenvalues --- 0.23849 0.24461 0.24503 0.24689 0.24971 Eigenvalues --- 0.24986 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26344 0.27594 0.29248 0.29551 Eigenvalues --- 0.30193 0.31545 0.33201 0.33835 0.34345 Eigenvalues --- 0.34442 0.34480 0.34486 0.34553 0.34962 Eigenvalues --- 0.35265 0.35393 0.35402 0.35439 0.35491 Eigenvalues --- 0.35533 0.35673 0.35694 0.35926 0.36031 Eigenvalues --- 0.36587 0.38537 0.41426 0.41695 0.42271 Eigenvalues --- 0.42971 0.43073 0.44247 0.45140 0.45262 Eigenvalues --- 0.46420 0.46648 0.46693 0.46926 0.47166 Eigenvalues --- 0.47666 0.48019 0.48368 0.48566 0.50946 Eigenvalues --- 0.52279 0.52935 0.53540 0.55569 0.58109 Eigenvalues --- 0.61458 0.63546 1.22243 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.64496547D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.09989 -0.09989 Iteration 1 RMS(Cart)= 0.07586565 RMS(Int)= 0.00108057 Iteration 2 RMS(Cart)= 0.00191755 RMS(Int)= 0.00000460 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000454 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29983 -0.00068 -0.00011 -0.00224 -0.00235 3.29748 R2 3.23653 0.00006 -0.00022 -0.00139 -0.00161 3.23492 R3 2.56999 -0.00017 -0.00022 -0.00164 -0.00185 2.56814 R4 2.54256 0.00084 0.00049 0.00422 0.00470 2.54726 R5 2.66019 0.00038 0.00042 0.00334 0.00377 2.66396 R6 1.83820 0.00090 0.00018 0.00238 0.00257 1.84076 R7 2.56982 -0.00086 0.00023 0.00030 0.00053 2.57035 R8 2.55106 0.00029 -0.00041 -0.00223 -0.00264 2.54843 R9 2.73156 0.00070 0.00044 0.00414 0.00458 2.73614 R10 2.50548 -0.00004 0.00003 0.00010 0.00013 2.50561 R11 2.56856 0.00009 0.00007 0.00057 0.00064 2.56920 R12 2.49967 -0.00071 0.00057 0.00288 0.00345 2.50312 R13 2.46759 0.00097 0.00007 0.00158 0.00165 2.46924 R14 2.60580 0.00028 0.00009 0.00102 0.00111 2.60690 R15 2.20915 0.00010 0.00009 0.00063 0.00072 2.20987 R16 2.04377 -0.00021 0.00008 0.00008 0.00016 2.04392 R17 2.04502 -0.00008 -0.00007 -0.00064 -0.00072 2.04430 R18 2.92991 0.00029 0.00001 0.00083 0.00084 2.93076 R19 2.06400 0.00004 -0.00019 -0.00115 -0.00135 2.06265 R20 2.06422 -0.00012 -0.00008 -0.00080 -0.00088 2.06334 R21 2.95241 0.00102 -0.00021 0.00142 0.00121 2.95362 R22 2.87465 -0.00107 0.00019 -0.00132 -0.00113 2.87352 R23 2.88868 0.00006 -0.00001 0.00010 0.00009 2.88877 R24 2.83432 0.00118 -0.00002 0.00246 0.00244 2.83676 R25 2.06751 0.00020 -0.00014 -0.00050 -0.00065 2.06686 R26 2.06451 0.00002 0.00005 0.00035 0.00040 2.06491 R27 2.06404 0.00009 -0.00009 -0.00038 -0.00047 2.06357 R28 2.06590 -0.00008 0.00001 -0.00011 -0.00011 2.06579 R29 2.59867 -0.00034 0.00002 -0.00040 -0.00038 2.59830 R30 2.04197 -0.00009 0.00002 -0.00005 -0.00003 2.04194 R31 2.76559 0.00019 -0.00005 0.00004 -0.00001 2.76559 R32 2.69096 0.00007 -0.00023 -0.00135 -0.00158 2.68938 R33 2.65349 -0.00006 0.00018 0.00103 0.00121 2.65469 R34 2.65247 -0.00013 0.00021 0.00116 0.00137 2.65384 R35 2.61386 0.00022 -0.00005 -0.00000 -0.00005 2.61381 R36 2.05162 -0.00004 -0.00011 -0.00076 -0.00087 2.05076 R37 2.65441 -0.00020 0.00017 0.00078 0.00096 2.65536 R38 2.05004 -0.00007 -0.00003 -0.00035 -0.00038 2.04965 R39 2.65155 -0.00011 0.00015 0.00075 0.00090 2.65245 R40 2.61664 0.00023 -0.00007 -0.00009 -0.00015 2.61649 R41 2.05032 -0.00009 -0.00001 -0.00024 -0.00025 2.05007 R42 2.04957 -0.00006 -0.00001 -0.00020 -0.00021 2.04936 R43 2.63835 -0.00040 0.00011 0.00004 0.00015 2.63850 R44 2.63843 -0.00024 0.00002 -0.00027 -0.00025 2.63818 R45 2.62093 -0.00023 -0.00003 -0.00055 -0.00057 2.62036 R46 2.04572 0.00010 -0.00001 0.00013 0.00012 2.04584 R47 2.62122 -0.00010 -0.00004 -0.00039 -0.00043 2.62079 R48 2.62777 0.00021 -0.00004 0.00012 0.00008 2.62785 R49 2.04816 -0.00004 -0.00000 -0.00010 -0.00010 2.04806 R50 2.61824 0.00001 0.00003 0.00026 0.00029 2.61853 R51 2.04848 -0.00000 -0.00004 -0.00028 -0.00032 2.04816 A1 1.55889 0.00050 0.00007 0.00171 0.00179 1.56068 A2 1.85920 -0.00009 -0.00054 -0.00384 -0.00438 1.85482 A3 1.91176 0.00073 -0.00024 0.00055 0.00031 1.91207 A4 2.10166 -0.00016 0.00060 0.00362 0.00422 2.10587 A5 2.26540 -0.00056 -0.00034 -0.00356 -0.00391 2.26149 A6 1.78002 -0.00139 0.00069 0.00021 0.00091 1.78093 A7 1.78316 -0.00122 0.00045 -0.00079 -0.00034 1.78282 A8 1.95429 0.00060 -0.00027 0.00027 -0.00000 1.95428 A9 2.01796 0.00159 -0.00079 -0.00008 -0.00087 2.01709 A10 2.11688 -0.00084 0.00039 -0.00020 0.00019 2.11707 A11 2.14832 -0.00075 0.00040 0.00027 0.00067 2.14899 A12 1.93180 0.00029 -0.00011 0.00014 0.00002 1.93183 A13 2.13960 0.00013 -0.00008 0.00027 0.00018 2.13978 A14 2.21172 -0.00042 0.00019 -0.00047 -0.00029 2.21144 A15 1.95365 0.00122 -0.00020 0.00287 0.00268 1.95632 A16 1.90484 -0.00056 -0.00037 -0.00328 -0.00365 1.90119 A17 1.86212 -0.00039 0.00052 0.00085 0.00138 1.86350 A18 1.93002 0.00003 0.00017 0.00325 0.00343 1.93345 A19 1.91899 -0.00056 0.00010 -0.00258 -0.00247 1.91652 A20 1.89206 0.00021 -0.00023 -0.00137 -0.00159 1.89047 A21 1.91713 -0.00032 -0.00022 -0.00044 -0.00066 1.91647 A22 1.92250 0.00143 -0.00040 0.00624 0.00584 1.92833 A23 1.86690 -0.00081 0.00056 -0.00246 -0.00190 1.86500 A24 1.91116 -0.00043 -0.00035 -0.00232 -0.00267 1.90849 A25 1.90940 0.00109 0.00008 0.00305 0.00312 1.91252 A26 1.93633 -0.00096 0.00036 -0.00403 -0.00367 1.93266 A27 1.93566 -0.00040 0.00011 0.00236 0.00244 1.93811 A28 1.92591 0.00171 -0.00059 0.00732 0.00672 1.93263 A29 1.88587 -0.00055 0.00024 -0.00397 -0.00372 1.88215 A30 1.92379 -0.00056 0.00007 0.00160 0.00165 1.92544 A31 1.90498 0.00037 -0.00003 -0.00267 -0.00270 1.90228 A32 1.88644 -0.00058 0.00021 -0.00507 -0.00486 1.88158 A33 1.92278 0.00001 0.00025 0.00163 0.00188 1.92466 A34 1.93431 0.00005 -0.00029 -0.00164 -0.00193 1.93238 A35 1.93173 -0.00005 0.00008 0.00028 0.00035 1.93208 A36 1.89521 -0.00004 -0.00009 -0.00078 -0.00087 1.89434 A37 1.89046 0.00003 0.00016 0.00121 0.00137 1.89183 A38 1.88818 -0.00001 -0.00010 -0.00070 -0.00080 1.88737 A39 1.98674 -0.00076 0.00011 -0.00127 -0.00117 1.98558 A40 2.13097 -0.00067 0.00029 -0.00020 0.00007 2.13104 A41 2.16547 0.00144 -0.00040 0.00145 0.00104 2.16651 A42 1.93190 0.00016 -0.00010 -0.00044 -0.00055 1.93136 A43 2.10450 -0.00015 -0.00011 -0.00115 -0.00127 2.10323 A44 2.24663 -0.00001 0.00022 0.00160 0.00182 2.24845 A45 1.99293 -0.00050 0.00019 -0.00026 -0.00007 1.99286 A46 2.08791 0.00041 -0.00006 0.00081 0.00075 2.08866 A47 2.20230 0.00008 -0.00013 -0.00056 -0.00068 2.20161 A48 2.11535 -0.00007 -0.00013 -0.00102 -0.00115 2.11419 A49 2.09690 0.00023 -0.00005 0.00035 0.00030 2.09720 A50 2.07093 -0.00016 0.00018 0.00068 0.00085 2.07179 A51 2.11120 0.00008 -0.00010 -0.00041 -0.00051 2.11069 A52 2.09591 -0.00003 0.00021 0.00128 0.00149 2.09741 A53 2.07602 -0.00004 -0.00011 -0.00085 -0.00097 2.07505 A54 2.09245 0.00004 -0.00019 -0.00112 -0.00131 2.09114 A55 2.10111 -0.00002 -0.00018 -0.00121 -0.00139 2.09972 A56 2.08961 -0.00002 0.00037 0.00233 0.00270 2.09232 A57 2.09589 0.00012 -0.00015 -0.00062 -0.00077 2.09512 A58 2.09881 -0.00007 -0.00024 -0.00176 -0.00200 2.09680 A59 2.08848 -0.00006 0.00040 0.00238 0.00278 2.09126 A60 2.09323 0.00001 -0.00030 -0.00190 -0.00220 2.09103 A61 2.08961 -0.00001 0.00038 0.00240 0.00278 2.09238 A62 2.10035 -0.00000 -0.00008 -0.00050 -0.00058 2.09977 A63 2.11006 0.00009 0.00001 0.00039 0.00040 2.11046 A64 2.07989 0.00005 0.00024 0.00180 0.00204 2.08192 A65 2.09323 -0.00014 -0.00025 -0.00219 -0.00244 2.09078 A66 2.10484 -0.00026 0.00023 0.00087 0.00109 2.10593 A67 2.13597 -0.00010 -0.00004 -0.00042 -0.00047 2.13550 A68 2.04170 0.00037 -0.00019 -0.00017 -0.00036 2.04134 A69 2.09409 -0.00020 0.00001 -0.00067 -0.00065 2.09344 A70 2.08792 0.00009 0.00017 0.00144 0.00161 2.08953 A71 2.10114 0.00011 -0.00018 -0.00076 -0.00094 2.10020 A72 2.07126 -0.00017 -0.00018 -0.00165 -0.00183 2.06944 A73 2.07521 -0.00001 0.00003 0.00017 0.00021 2.07541 A74 2.13671 0.00017 0.00015 0.00147 0.00162 2.13834 A75 2.06330 -0.00011 -0.00013 -0.00103 -0.00116 2.06215 A76 2.09877 0.00015 0.00024 0.00209 0.00233 2.10110 A77 2.12111 -0.00004 -0.00011 -0.00106 -0.00117 2.11994 A78 2.08096 -0.00006 0.00002 0.00002 0.00004 2.08100 A79 2.12079 -0.00002 -0.00015 -0.00115 -0.00131 2.11949 A80 2.08143 0.00008 0.00014 0.00113 0.00127 2.08270 A81 2.08140 -0.00016 -0.00015 -0.00143 -0.00158 2.07982 A82 2.05210 0.00034 0.00001 0.00108 0.00110 2.05319 A83 2.14960 -0.00018 0.00014 0.00037 0.00050 2.15010 A84 3.14377 -0.00028 0.00042 -0.00849 -0.00807 3.13571 A85 3.13920 0.00023 -0.00050 0.00593 0.00543 3.14463 D1 -0.00224 0.00008 -0.00013 0.00385 0.00372 0.00148 D2 3.13726 -0.00014 0.00041 -0.00527 -0.00486 3.13241 D3 0.00549 -0.00006 0.00004 -0.00274 -0.00270 0.00279 D4 -3.11877 -0.00003 -0.00016 -0.00279 -0.00295 -3.12172 D5 1.16562 0.00028 0.00385 0.04579 0.04965 1.21527 D6 -0.94090 0.00011 0.00469 0.04498 0.04966 -0.89124 D7 -3.04691 0.00094 0.00414 0.04778 0.05192 -2.99499 D8 0.01077 -0.00002 -0.00016 -0.00231 -0.00247 0.00830 D9 3.06149 0.00004 0.00008 0.00380 0.00389 3.06539 D10 -0.01243 -0.00004 0.00029 0.00165 0.00194 -0.01049 D11 3.14043 0.00006 0.00065 0.00682 0.00747 -3.13529 D12 -3.05199 -0.00015 -0.00004 -0.00573 -0.00576 -3.05775 D13 0.10086 -0.00005 0.00032 -0.00056 -0.00023 0.10063 D14 -1.58519 0.00028 0.00051 0.01116 0.01167 -1.57352 D15 2.55566 -0.00018 0.00069 0.00740 0.00808 2.56375 D16 0.51473 0.00006 0.00086 0.01022 0.01108 0.52581 D17 1.44487 0.00044 0.00082 0.01902 0.01984 1.46471 D18 -0.69747 -0.00002 0.00100 0.01526 0.01626 -0.68121 D19 -2.73841 0.00022 0.00117 0.01809 0.01926 -2.71915 D20 -0.00613 0.00006 -0.00001 0.00236 0.00235 -0.00379 D21 3.12794 0.00001 0.00003 0.00075 0.00078 3.12872 D22 -0.00094 -0.00008 0.00018 -0.00142 -0.00125 -0.00219 D23 -3.13486 -0.00003 0.00014 0.00021 0.00035 -3.13451 D24 0.00796 0.00006 -0.00027 -0.00019 -0.00046 0.00750 D25 3.13772 -0.00004 -0.00065 -0.00562 -0.00626 3.13145 D26 -0.00171 -0.00008 0.00017 -0.00381 -0.00363 -0.00533 D27 -3.14116 0.00015 -0.00037 0.00552 0.00515 -3.13601 D28 0.00614 0.00004 -0.00014 0.00164 0.00150 0.00764 D29 3.13830 0.00002 -0.00011 0.00088 0.00076 3.13906 D30 0.97464 -0.00076 0.00661 0.01039 0.01700 0.99164 D31 3.08800 0.00053 0.00575 0.01636 0.02210 3.11010 D32 -1.06962 -0.00024 0.00602 0.01184 0.01785 -1.05177 D33 3.10261 -0.00061 0.00612 0.01049 0.01662 3.11922 D34 -1.06722 0.00068 0.00526 0.01645 0.02172 -1.04550 D35 1.05834 -0.00009 0.00553 0.01194 0.01747 1.07581 D36 -1.09178 -0.00068 0.00601 0.00920 0.01521 -1.07657 D37 1.02157 0.00061 0.00515 0.01517 0.02032 1.04189 D38 -3.13605 -0.00016 0.00542 0.01065 0.01607 -3.11998 D39 -1.02773 0.00047 -0.00219 0.05916 0.05696 -0.97077 D40 1.10917 0.00067 -0.00243 0.06784 0.06542 1.17459 D41 -3.11496 0.00060 -0.00237 0.06351 0.06114 -3.05382 D42 -3.13784 0.00024 -0.00143 0.05724 0.05580 -3.08204 D43 -1.00094 0.00044 -0.00167 0.06592 0.06427 -0.93668 D44 1.05812 0.00037 -0.00161 0.06159 0.05998 1.11810 D45 1.03604 -0.00022 -0.00153 0.05754 0.05600 1.09204 D46 -3.11024 -0.00003 -0.00177 0.06623 0.06446 -3.04578 D47 -1.05119 -0.00009 -0.00171 0.06189 0.06018 -0.99101 D48 -0.02975 0.00016 0.00156 -0.01544 -0.01388 -0.04363 D49 -3.13058 0.00002 0.00120 -0.02386 -0.02266 3.12994 D50 2.04592 -0.00009 0.00165 -0.01572 -0.01406 2.03186 D51 -1.05492 -0.00023 0.00129 -0.02413 -0.02284 -1.07776 D52 -2.12692 -0.00053 0.00150 -0.01918 -0.01769 -2.14461 D53 1.05542 -0.00066 0.00114 -0.02760 -0.02647 1.02895 D54 1.01258 0.00073 0.00032 0.00796 0.00828 1.02085 D55 3.11049 0.00072 0.00018 0.00699 0.00716 3.11765 D56 -1.07774 0.00072 -0.00009 0.00521 0.00512 -1.07261 D57 -1.12555 -0.00078 0.00094 -0.00404 -0.00309 -1.12865 D58 0.97236 -0.00079 0.00080 -0.00501 -0.00421 0.96815 D59 3.06732 -0.00079 0.00054 -0.00678 -0.00624 3.06107 D60 3.08833 0.00004 0.00066 0.00283 0.00349 3.09182 D61 -1.09695 0.00003 0.00052 0.00186 0.00238 -1.09457 D62 0.99802 0.00003 0.00026 0.00008 0.00034 0.99835 D63 2.33835 -0.00007 0.00098 0.00025 0.00123 2.33958 D64 -0.80555 -0.00032 0.00158 -0.00981 -0.00825 -0.81380 D65 -1.80098 0.00020 0.00077 0.00929 0.01006 -1.79091 D66 1.33830 -0.00005 0.00136 -0.00078 0.00058 1.33889 D67 0.27964 -0.00003 0.00091 0.00391 0.00482 0.28446 D68 -2.86426 -0.00028 0.00150 -0.00616 -0.00466 -2.86892 D69 -0.00774 0.00003 0.00004 0.00128 0.00132 -0.00642 D70 -3.13917 0.00004 0.00001 0.00209 0.00210 -3.13707 D71 3.11473 -0.00000 0.00026 0.00129 0.00155 3.11628 D72 -0.01670 0.00002 0.00023 0.00211 0.00234 -0.01437 D73 2.99393 0.00004 0.00057 0.00587 0.00644 3.00038 D74 -0.15040 0.00003 0.00060 0.00575 0.00636 -0.14405 D75 -0.15832 0.00002 0.00060 0.00501 0.00562 -0.15270 D76 2.98053 0.00001 0.00063 0.00490 0.00553 2.98606 D77 3.13295 0.00001 0.00011 0.00111 0.00122 3.13417 D78 -0.02042 0.00002 0.00034 0.00280 0.00314 -0.01728 D79 -0.00594 0.00002 0.00008 0.00123 0.00131 -0.00463 D80 3.12387 0.00003 0.00031 0.00292 0.00323 3.12710 D81 -3.13447 -0.00001 -0.00010 -0.00100 -0.00110 -3.13557 D82 0.00051 -0.00003 -0.00012 -0.00162 -0.00174 -0.00122 D83 0.00445 -0.00002 -0.00007 -0.00112 -0.00119 0.00326 D84 3.13943 -0.00003 -0.00009 -0.00174 -0.00183 3.13761 D85 0.00307 -0.00000 -0.00002 -0.00021 -0.00022 0.00285 D86 3.13917 -0.00001 0.00006 0.00013 0.00019 3.13936 D87 -3.12687 -0.00001 -0.00025 -0.00189 -0.00214 -3.12901 D88 0.00923 -0.00001 -0.00018 -0.00155 -0.00173 0.00750 D89 3.14147 -0.00002 -0.00006 -0.00100 -0.00106 3.14041 D90 0.00137 -0.00002 -0.00006 -0.00094 -0.00099 0.00037 D91 0.00534 -0.00001 -0.00013 -0.00133 -0.00146 0.00388 D92 -3.13477 -0.00001 -0.00013 -0.00126 -0.00139 -3.13616 D93 3.14025 0.00002 0.00007 0.00110 0.00118 3.14143 D94 0.00070 0.00002 0.00015 0.00155 0.00170 0.00240 D95 -0.00283 0.00002 0.00007 0.00104 0.00111 -0.00172 D96 3.14081 0.00002 0.00014 0.00149 0.00163 -3.14075 D97 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13505 0.00002 0.00001 0.00060 0.00062 -3.13444 D99 3.13942 0.00000 -0.00008 -0.00045 -0.00053 3.13889 D100 0.00448 0.00002 -0.00006 0.00015 0.00009 0.00458 D101 -3.10308 -0.00002 -0.00034 -0.00392 -0.00426 -3.10735 D102 0.02881 -0.00005 0.00023 -0.00141 -0.00118 0.02763 D103 -0.00011 0.00010 0.00000 0.00405 0.00405 0.00394 D104 3.13178 0.00006 0.00057 0.00655 0.00713 3.13891 D105 -0.02564 -0.00003 0.00039 0.00290 0.00328 -0.02236 D106 3.10087 0.00005 0.00033 0.00482 0.00514 3.10600 D107 -3.12787 -0.00015 0.00003 -0.00526 -0.00522 -3.13310 D108 -0.00136 -0.00007 -0.00003 -0.00334 -0.00337 -0.00473 D109 3.14040 -0.00003 -0.00008 -0.00176 -0.00184 3.13857 D110 0.00173 -0.00006 0.00003 -0.00209 -0.00207 -0.00034 D111 0.00859 0.00000 -0.00066 -0.00429 -0.00495 0.00364 D112 -3.13008 -0.00003 -0.00056 -0.00463 -0.00518 -3.13527 D113 -3.14053 -0.00004 0.00008 -0.00119 -0.00111 3.14155 D114 -0.00019 -0.00000 0.00016 0.00086 0.00102 0.00083 D115 -0.00186 -0.00002 -0.00002 -0.00085 -0.00088 -0.00274 D116 3.13848 0.00003 0.00005 0.00120 0.00125 3.13973 D117 0.00039 0.00005 -0.00001 0.00164 0.00164 0.00203 D118 3.14018 0.00005 -0.00003 0.00173 0.00169 -3.14131 D119 -3.13993 0.00000 -0.00008 -0.00044 -0.00052 -3.14045 D120 -0.00015 0.00001 -0.00011 -0.00036 -0.00046 -0.00061 D121 3.12798 0.00007 -0.00003 0.00235 0.00232 3.13030 D122 0.00123 -0.00000 0.00004 0.00049 0.00052 0.00175 D123 -0.01185 0.00007 -0.00000 0.00227 0.00227 -0.00958 D124 -3.13860 -0.00001 0.00006 0.00041 0.00047 -3.13813 Item Value Threshold Converged? Maximum Force 0.001710 0.000002 NO RMS Force 0.000414 0.000001 NO Maximum Displacement 0.254179 0.000006 NO RMS Displacement 0.075811 0.000004 NO Predicted change in Energy=-1.912980D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.945241 7.972709 6.652806 2 9 0 -2.021668 10.792751 2.953956 3 9 0 2.291828 9.637019 -0.132306 4 8 0 1.140260 8.329473 4.335682 5 7 0 1.186783 11.109537 5.043345 6 7 0 2.290221 10.821394 5.784598 7 7 0 2.712209 12.535338 4.353899 8 7 0 -0.463508 7.335827 6.493781 9 7 0 3.644446 4.270660 12.149236 10 6 0 3.167067 11.706430 5.330847 11 6 0 1.463167 12.122988 4.197669 12 6 0 -0.008809 10.300354 5.153826 13 6 0 -0.010380 9.121520 4.146054 14 6 0 -1.302736 8.266706 4.351076 15 6 0 -1.303715 7.044292 3.433175 16 6 0 -1.437209 7.842219 5.784665 17 6 0 -2.187268 7.305256 8.034979 18 6 0 -0.865411 7.028280 7.777115 19 6 0 2.879917 4.743774 11.401451 20 6 0 0.093936 6.446795 8.716965 21 6 0 -0.229601 6.277454 10.073474 22 6 0 0.677139 5.719381 10.956390 23 6 0 1.942690 5.317208 10.496931 24 6 0 2.279895 5.484411 9.144720 25 6 0 1.362737 6.042883 8.270642 26 6 0 0.056708 9.664061 2.727121 27 6 0 1.153593 9.385399 1.909405 28 6 0 1.218597 9.921234 0.632138 29 6 0 0.224686 10.738693 0.115137 30 6 0 -0.875435 11.021560 0.917312 31 6 0 -0.938673 10.484433 2.193071 32 1 0 4.171321 11.757524 5.729239 33 1 0 0.730025 12.526413 3.512075 34 1 0 1.023663 7.879168 5.191533 35 1 0 -2.163109 8.896161 4.106520 36 1 0 -2.749379 7.140339 8.942951 37 1 0 -1.198305 6.593625 10.446754 38 1 0 0.417387 5.595283 12.002120 39 1 0 3.256383 5.173559 8.788709 40 1 0 1.621064 6.165835 7.224587 41 1 0 1.952828 8.755901 2.279550 42 1 0 0.311774 11.140348 -0.887698 43 1 0 -1.682937 11.653889 0.566873 44 1 0 -0.882572 10.937536 5.005748 45 1 0 -0.034720 9.914316 6.174851 46 1 0 -0.423787 6.425642 3.625515 47 1 0 -2.196991 6.438190 3.597952 48 1 0 -1.288226 7.349243 2.383515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.742058 0.000000 3 F 8.731241 5.428349 0.000000 4 O 4.710378 4.239656 4.795696 0.000000 5 N 5.431729 3.841882 5.493342 2.869095 0.000000 6 N 6.023193 5.158075 6.034277 3.103456 1.360168 7 N 7.622946 5.235078 5.357519 4.490062 2.198902 8 N 2.567082 5.187345 7.536073 2.866496 4.366705 9 N 9.345581 12.617277 13.470845 9.154045 10.163858 10 C 7.283444 5.779912 5.907161 4.062282 2.088172 11 C 6.533496 3.931975 5.061167 3.809734 1.348569 12 C 4.035778 3.022165 5.803114 2.423652 1.447903 13 C 4.027032 2.873915 4.885720 1.409705 2.488080 14 C 2.842924 2.974846 5.907568 2.443851 3.841696 15 C 3.731299 3.846564 5.688833 2.905034 5.032042 16 C 1.744952 4.130392 7.220635 2.996718 4.255615 17 C 1.711847 6.164968 9.602289 5.079987 5.899716 18 C 2.545920 6.226639 8.906886 4.190380 5.323688 19 C 8.179738 11.488073 12.542617 8.112259 9.155061 20 C 3.978161 7.521661 9.660117 4.882102 6.035806 21 C 4.685036 8.618988 11.036405 6.245764 7.117399 22 C 6.059700 9.851984 11.870733 7.131679 8.017332 23 C 6.761720 10.128878 11.478822 6.904972 7.991500 24 C 6.301056 9.219949 10.164030 5.702631 7.046858 25 C 4.990020 7.891932 9.186433 4.556523 6.009774 26 C 5.223349 2.375929 3.629437 2.354289 2.954889 27 C 6.426195 3.626845 2.351059 2.646124 3.577057 28 C 7.575139 4.080404 1.347953 4.031882 4.568570 29 C 7.774331 3.620486 2.355417 4.945261 5.034917 30 C 6.817292 2.348216 3.612507 4.795373 4.613527 31 C 5.497664 1.359000 4.069598 3.681928 3.610039 32 H 8.113153 6.854640 6.510510 4.783395 3.130144 33 H 6.641384 3.299832 4.906051 4.296617 2.135639 34 H 4.230398 4.771766 5.748178 0.974090 3.237878 35 H 2.819232 2.223839 6.193785 3.359448 4.122918 36 H 2.444579 7.052498 10.677428 6.145751 6.815777 37 H 4.398602 8.628592 11.548151 6.769583 7.434980 38 H 6.750895 10.715966 12.926464 8.171452 8.911987 39 H 7.131442 9.668375 10.021844 5.853821 7.317570 40 H 4.943973 7.274347 8.162287 3.641192 5.420941 41 H 6.612854 4.516658 2.590047 2.251618 3.710120 42 H 8.803481 4.508223 2.598312 5.989248 5.995320 43 H 7.223785 2.560168 4.511693 5.764208 5.345130 44 H 3.969585 2.351245 6.178006 3.367912 2.076831 45 H 3.531206 3.885070 6.728294 2.697192 2.049616 46 H 4.232686 4.698495 5.639923 2.564206 5.151995 47 H 3.499537 4.405414 6.655586 3.906205 5.946475 48 H 4.621823 3.566663 4.937617 3.266397 5.228784 6 7 8 9 10 6 N 0.000000 7 N 2.272131 0.000000 8 N 4.498348 6.457491 0.000000 9 N 9.233344 11.399177 7.632476 0.000000 10 C 1.325910 1.359563 5.799626 10.099950 0.000000 11 C 2.212806 1.324593 5.648107 11.386151 2.088274 12 C 2.440266 3.610953 3.284913 9.931729 3.477726 13 C 3.296538 4.371481 2.984267 10.046866 4.263996 14 C 4.635812 5.860121 2.482343 10.062519 5.724578 15 C 5.719446 6.864909 3.187201 10.399377 6.732354 16 C 4.771710 6.425740 1.306665 8.893088 6.028054 17 C 6.121711 8.056611 2.312483 7.755306 7.439863 18 C 5.321264 7.405772 1.379514 6.859935 6.643056 19 C 8.296640 10.507358 6.479387 1.169411 9.241930 20 C 5.706098 7.934863 2.458387 5.396496 6.969483 21 C 6.737310 8.973790 3.740197 4.831588 7.968918 22 C 7.441774 9.705239 4.881480 3.510923 8.584360 23 C 7.254165 9.509490 5.088204 2.592556 8.307207 24 C 6.306656 8.535481 4.240457 3.516007 7.351613 25 C 5.465785 7.701553 2.857290 4.836368 6.631272 26 C 3.959314 4.235838 4.458590 11.434023 4.541475 27 C 4.286155 4.280999 5.275629 11.714052 4.598644 28 C 5.339149 4.787058 6.623644 13.055928 5.390856 29 C 6.034572 5.232858 7.262245 14.083669 6.066115 30 C 5.809640 5.193539 6.697112 13.862181 6.024131 31 C 4.841319 4.712147 5.351225 12.599252 5.309992 32 H 2.101890 2.150712 6.451168 9.876593 1.081597 33 H 3.241244 2.153556 6.103874 12.298449 3.149520 34 H 3.257696 5.023220 2.050060 8.264348 4.388795 35 H 5.133674 6.088804 3.319985 10.945694 6.148769 36 H 6.994492 8.943956 3.355869 7.706900 8.300651 37 H 7.195800 9.365840 4.088617 5.634433 8.448062 38 H 8.335306 10.579502 5.843566 3.491444 9.455831 39 H 6.469636 8.611588 4.876441 3.501280 7.392103 40 H 4.918899 7.071211 2.499679 5.651365 6.055953 41 H 4.082334 4.377639 5.061129 10.972221 4.414794 42 H 6.966744 5.931477 8.340364 15.108307 6.866108 43 H 6.610876 5.868205 7.433768 14.732420 6.798584 44 H 3.269054 3.987522 3.919460 10.768962 4.134786 45 H 2.525952 4.210848 2.633284 9.004465 3.765030 46 H 5.599117 6.906041 3.009479 9.687532 6.609774 47 H 6.642963 7.864281 3.492354 10.580407 7.715594 48 H 6.035601 6.839699 4.192210 11.365660 6.893583 11 12 13 14 15 11 C 0.000000 12 C 2.530404 0.000000 13 C 3.344071 1.550889 0.000000 14 C 4.748122 2.540547 1.562986 0.000000 15 C 5.833802 3.903763 2.548684 1.528673 0.000000 16 C 5.408856 2.912166 2.521409 1.501150 2.486768 17 C 7.159690 4.692264 4.812629 3.908699 4.693120 18 C 6.647613 4.280407 4.277539 3.669155 4.366026 19 C 10.409344 8.846080 8.953171 8.922636 9.289165 20 C 7.383630 5.249422 5.297006 4.931912 5.498079 21 C 8.459363 6.358885 6.578076 6.152608 6.770180 22 C 9.343679 7.424661 7.643816 7.351119 7.891637 23 C 9.285972 7.562332 7.656430 7.550090 7.963581 24 C 8.319318 6.660233 6.592464 6.599654 6.920783 25 C 7.318939 5.451765 5.326883 5.235755 5.613722 26 C 3.191702 2.509593 1.520599 2.537305 3.035202 27 C 3.581394 3.565752 2.535165 3.639613 3.720352 28 C 4.197684 4.700630 3.807562 4.788014 4.741799 29 C 4.485217 5.063106 4.349574 5.136820 5.195574 30 C 4.176475 4.383974 3.844898 4.422956 4.725637 31 C 3.531588 3.108794 2.556051 3.115740 3.675008 32 H 3.132629 4.464071 5.190531 6.637051 7.580401 33 H 1.081798 2.862963 3.541669 4.793865 5.847732 34 H 4.380746 2.632406 1.925022 2.503735 3.034062 35 H 4.854956 2.776619 2.164853 1.093738 2.149737 36 H 8.067839 5.643924 5.868340 4.944370 5.697087 37 H 8.758330 6.570375 6.892042 6.321977 7.028834 38 H 10.228101 8.319764 8.621781 8.284552 8.859382 39 H 8.519849 7.082223 6.914650 7.074299 7.278453 40 H 6.683924 4.902937 4.568923 4.606445 4.868349 41 H 3.905922 3.807206 2.733441 3.889631 3.855584 42 H 5.305869 6.108058 5.433056 6.189443 6.169069 43 H 4.827080 5.067040 4.692640 5.092912 5.441313 44 H 2.749687 1.091508 2.190367 2.781810 4.219917 45 H 3.321316 1.091874 2.178333 2.765617 4.167035 46 H 6.028906 4.185849 2.776621 2.165296 1.092701 47 H 6.787735 4.703742 3.504560 2.170336 1.091995 48 H 5.800859 4.245066 2.807205 2.171001 1.093170 16 17 18 19 20 16 C 0.000000 17 C 2.432042 0.000000 18 C 2.226950 1.374960 0.000000 19 C 7.732155 6.600810 5.690541 0.000000 20 C 3.590264 2.530998 1.463485 4.227107 0.000000 21 C 4.722361 3.007375 2.498251 3.712788 1.404803 22 C 5.976926 4.387992 3.768350 2.449922 2.425754 23 C 6.324939 5.202893 4.267388 1.423157 2.803951 24 C 5.537697 4.950005 3.761226 2.449776 2.426432 25 C 4.154202 3.775137 2.485804 3.713689 1.404353 26 C 3.859983 6.226776 5.770623 10.364542 6.799295 27 C 4.910326 7.280865 6.637952 10.706251 7.490069 28 C 6.158258 8.558347 7.985172 12.064169 8.871359 29 C 6.579894 8.962695 8.582621 13.052593 9.613996 30 C 5.840798 8.135908 7.937460 12.783991 9.094104 31 C 4.486577 6.767129 6.567489 11.503523 7.741446 32 H 6.840197 8.097579 7.206123 9.112321 7.331809 33 H 5.639436 7.498515 7.139009 11.288656 8.028527 34 H 2.531613 4.327198 3.313283 7.199962 3.917238 35 H 2.110425 4.238438 4.318133 9.792367 5.687693 36 H 3.491303 1.080546 2.218348 6.593688 2.935390 37 H 4.832301 2.702060 2.725200 4.578787 2.164166 38 H 6.866222 5.044447 4.642167 2.673935 3.409097 39 H 6.178659 5.894538 4.631684 2.674483 3.409890 40 H 3.773152 4.056896 2.689174 4.588372 2.153659 41 H 4.961149 7.236693 6.414855 10.008283 7.087154 42 H 7.645719 10.028325 9.663014 14.090234 10.692354 43 H 6.466418 8.656648 8.605359 13.636620 9.833367 44 H 3.239649 4.906316 4.791978 9.665611 5.907068 45 H 2.532352 3.860147 3.403895 7.908664 4.301465 46 H 2.774102 4.829799 4.218292 8.614425 5.117748 47 H 2.707448 4.520963 4.425688 9.462591 5.608271 48 H 3.439919 5.722697 5.419660 10.270592 6.545026 21 22 23 24 25 21 C 0.000000 22 C 1.383171 0.000000 23 C 2.412516 1.405157 0.000000 24 C 2.790890 2.430264 1.403616 0.000000 25 C 2.416768 2.790689 2.412325 1.384587 0.000000 26 C 8.094442 9.146929 9.100660 7.974811 6.749020 27 C 8.844466 9.773159 9.535117 8.296749 7.188984 28 C 10.223172 11.159701 10.910339 9.657940 8.567912 29 C 10.921424 11.955374 11.837469 10.647287 9.479349 30 C 10.332422 11.458912 11.500024 10.407034 9.157953 31 C 8.961150 10.105064 10.195909 9.147941 7.871513 32 H 8.262667 8.717315 8.317172 7.388839 6.855946 33 H 9.111659 10.087433 10.110954 9.149785 8.067245 34 H 5.288621 6.165901 5.962843 4.789641 3.601087 35 H 6.797104 8.067197 8.396657 7.534174 6.157329 36 H 2.893430 4.220673 5.268223 5.298717 4.308818 37 H 1.085214 2.131037 3.390812 3.876018 3.405542 38 H 2.145606 1.084631 2.160896 3.412619 3.875302 39 H 3.875730 3.413102 2.159733 1.084851 2.147094 40 H 3.399055 3.875135 3.395857 2.141333 1.084472 41 H 8.464688 9.280915 8.907865 7.611844 6.603170 42 H 12.003671 13.030840 12.891028 11.683857 10.533938 43 H 11.017881 12.195508 12.324964 11.284766 10.005377 44 H 6.915533 8.066721 8.350047 7.541144 6.297506 45 H 5.335167 6.400573 6.612407 5.813916 4.618790 46 H 6.452584 7.446648 7.351544 6.217510 4.991530 47 H 6.769701 7.932459 8.123390 7.191581 5.887441 48 H 7.836128 8.945015 8.966354 7.869116 6.587294 26 27 28 29 30 26 C 0.000000 27 C 1.396234 0.000000 28 C 2.409373 1.386635 0.000000 29 C 2.829401 2.431804 1.386863 0.000000 30 C 2.446855 2.788947 2.382648 1.390599 0.000000 31 C 1.396067 2.380319 2.721676 2.394966 1.385664 32 H 5.506845 5.415237 6.170168 6.937729 7.011849 33 H 3.043447 3.551609 3.914039 3.871756 3.402188 34 H 3.192831 3.613582 4.999612 5.880905 5.634728 35 H 2.723967 4.008388 4.955606 5.002762 4.043076 36 H 7.271852 8.351302 9.620178 9.986166 9.109688 37 H 8.402105 9.285028 10.641479 11.222691 10.512902 38 H 10.134626 10.806011 12.191484 12.953462 12.409224 39 H 8.194228 8.335835 9.655187 10.742102 10.640955 40 H 5.908637 6.231796 7.597722 8.567682 8.342199 41 H 2.149499 1.082614 2.147339 3.406263 3.871431 42 H 3.912978 3.407681 2.149062 1.083784 2.163709 43 H 3.413569 3.872253 3.380126 2.163487 1.083839 44 H 2.774189 4.017765 4.957443 5.018330 4.089305 45 H 3.458009 4.459357 5.682650 6.121031 5.438244 46 H 3.394900 3.767403 4.886399 5.598722 5.353579 47 H 4.030353 4.771126 5.709106 6.040600 5.471711 48 H 2.699129 3.214528 3.995825 4.350036 3.975683 31 32 33 34 35 31 C 0.000000 32 H 6.343286 0.000000 33 H 2.948560 4.165276 0.000000 34 H 4.430456 5.023795 4.950120 0.000000 35 H 2.771847 7.137619 4.679991 3.516680 0.000000 36 H 7.747418 8.918656 8.403002 5.371671 5.178580 37 H 9.128476 8.817805 9.327711 5.848684 6.814036 38 H 11.043556 9.561081 10.964450 7.208869 8.938415 39 H 9.450202 7.317517 9.396265 5.024443 8.071651 40 H 7.107650 6.325098 7.418466 2.725015 5.612217 41 H 3.369879 5.082499 4.151039 3.179883 4.505378 42 H 3.388950 7.685106 4.631858 6.935353 6.008629 43 H 2.136838 7.805965 3.906136 6.554516 4.512729 44 H 2.849491 5.170846 2.712205 3.608582 2.572081 45 H 4.122709 4.613758 3.807658 2.495779 3.137622 46 H 4.334834 7.346403 6.209956 2.580748 3.059423 47 H 4.464206 8.566977 6.755831 3.871502 2.510261 48 H 3.160360 7.773896 5.670104 3.675680 2.475302 36 37 38 39 40 36 H 0.000000 37 H 2.228486 0.000000 38 H 4.666275 2.454854 0.000000 39 H 6.321486 4.960841 4.308569 0.000000 40 H 4.796165 4.302813 4.959757 2.470902 0.000000 41 H 8.313946 9.017111 10.338059 7.543313 5.592128 42 H 11.045921 12.305398 14.032331 11.743344 9.605685 43 H 9.574346 11.110949 13.110413 11.575411 9.239065 44 H 5.779727 6.969491 8.898246 8.041466 5.827570 45 H 4.767253 5.534445 7.267428 6.335486 4.230210 46 H 5.847588 6.867124 8.459585 6.462966 4.147558 47 H 5.419147 6.922978 8.841691 7.634299 5.272969 48 H 6.723452 8.099066 9.924871 8.149453 5.770650 41 42 43 44 45 41 H 0.000000 42 H 4.290700 0.000000 43 H 4.954835 2.521582 0.000000 44 H 4.497909 6.016668 4.566985 0.000000 45 H 4.523896 7.176545 6.098536 1.769925 0.000000 46 H 3.590269 6.567998 6.186705 4.740540 4.338356 47 H 4.932643 6.966006 6.054355 4.894252 4.837280 48 H 3.534676 5.256740 4.688919 4.462792 4.746062 46 47 48 46 H 0.000000 47 H 1.773462 0.000000 48 H 1.772811 1.769386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2401121 0.0718592 0.0644061 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.1623751805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.004121 0.005035 -0.000241 Rot= 1.000000 0.000153 0.000353 -0.000016 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 915 623. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3165 2658. Error on total polarization charges = 0.00824 SCF Done: E(RM06L) = -1795.28457224 A.U. after 11 cycles NFock= 11 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 -0.000168097 0.000477232 -0.000428770 2 9 -0.000239402 0.000995313 0.000180751 3 9 -0.000791168 0.000186438 0.000451759 4 8 -0.000779056 -0.000686715 0.001653266 5 7 0.001304123 -0.000506397 0.001202044 6 7 -0.000287773 -0.001690589 0.001087670 7 7 -0.000872814 0.000645777 -0.000801935 8 7 -0.000023116 -0.000239201 -0.001141165 9 7 -0.000265555 0.000316206 -0.000566409 10 6 -0.003004184 0.000138564 -0.001315012 11 6 0.002199837 0.001010798 0.000353444 12 6 0.001728170 0.000214779 -0.000333075 13 6 -0.000843541 0.000275956 0.000230715 14 6 0.000052052 0.000057486 0.000471766 15 6 0.000256205 0.000045656 0.000261398 16 6 -0.000303109 -0.000761523 0.000217033 17 6 -0.000008085 -0.000019372 -0.000196152 18 6 0.000781205 -0.000278676 -0.000227801 19 6 0.000567288 -0.000682137 0.001271142 20 6 0.000352934 -0.000101085 0.000092281 21 6 0.000525988 -0.000153027 -0.000767490 22 6 0.000553270 -0.000060361 -0.000692463 23 6 0.000095648 0.000092442 -0.000181401 24 6 -0.000807077 0.000142863 0.000613498 25 6 -0.000695008 0.000235560 0.000157541 26 6 -0.000161620 -0.001071213 -0.000463294 27 6 -0.000062357 -0.000037075 0.000347133 28 6 0.000740681 0.000013558 -0.000383377 29 6 0.000161785 -0.000112739 -0.000059555 30 6 0.000039740 -0.000109087 0.000169288 31 6 0.000074114 -0.000167935 -0.000097334 32 1 -0.000278441 -0.000062482 -0.000104392 33 1 0.000175678 0.000154980 -0.000323040 34 1 0.000329797 0.001054590 -0.000131336 35 1 0.000137921 -0.000115176 0.000071594 36 1 0.000101229 0.000011645 -0.000062707 37 1 -0.000228057 0.000145944 -0.000036781 38 1 0.000277328 -0.000116650 0.000083799 39 1 0.000009925 -0.000029802 0.000260292 40 1 -0.000226458 0.000158331 -0.000014129 41 1 0.000065628 0.000025803 0.000095392 42 1 0.000089816 -0.000039282 0.000033441 43 1 -0.000150914 0.000044785 0.000053855 44 1 -0.000534429 0.000517231 -0.000604812 45 1 0.000317620 0.000104534 -0.000185335 46 1 -0.000249634 0.000018696 -0.000218687 47 1 -0.000208665 -0.000157655 -0.000016198 48 1 0.000250577 0.000113011 -0.000006453 ------------------------------------------------------------------- Cartesian Forces: Max 0.003004184 RMS 0.000597787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002549558 RMS 0.000544993 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 1.82D-04 DEPred=-1.91D-04 R=-9.52D-01 Trust test=-9.52D-01 RLast= 2.22D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00204 0.00384 0.00419 0.00599 0.00792 Eigenvalues --- 0.01050 0.01219 0.01275 0.01418 0.01519 Eigenvalues --- 0.01681 0.01703 0.01758 0.01804 0.01816 Eigenvalues --- 0.01974 0.02047 0.02049 0.02124 0.02132 Eigenvalues --- 0.02154 0.02169 0.02173 0.02174 0.02194 Eigenvalues --- 0.02199 0.02208 0.02217 0.02230 0.02235 Eigenvalues --- 0.02244 0.02254 0.02257 0.02319 0.02339 Eigenvalues --- 0.02426 0.02473 0.02516 0.04212 0.04428 Eigenvalues --- 0.04854 0.05331 0.05411 0.05587 0.05626 Eigenvalues --- 0.05860 0.06456 0.07268 0.09490 0.12540 Eigenvalues --- 0.15079 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 0.16062 0.16409 Eigenvalues --- 0.17313 0.17786 0.19137 0.21813 0.22029 Eigenvalues --- 0.22375 0.22759 0.23313 0.23502 0.23726 Eigenvalues --- 0.23769 0.24358 0.24611 0.24909 0.24980 Eigenvalues --- 0.24993 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.26312 0.27524 0.28153 0.29164 0.29550 Eigenvalues --- 0.30172 0.31934 0.33546 0.33859 0.34432 Eigenvalues --- 0.34434 0.34484 0.34534 0.34628 0.34923 Eigenvalues --- 0.35255 0.35392 0.35402 0.35438 0.35492 Eigenvalues --- 0.35533 0.35672 0.35693 0.35926 0.36037 Eigenvalues --- 0.36599 0.38376 0.41421 0.41751 0.42283 Eigenvalues --- 0.42973 0.43032 0.43923 0.45142 0.45545 Eigenvalues --- 0.46390 0.46662 0.46700 0.46930 0.47160 Eigenvalues --- 0.47671 0.48024 0.48485 0.48647 0.51030 Eigenvalues --- 0.52163 0.52941 0.53539 0.55275 0.58420 Eigenvalues --- 0.62082 0.63760 1.22242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-5.71659367D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36826 0.34225 0.28950 Iteration 1 RMS(Cart)= 0.09051726 RMS(Int)= 0.00082683 Iteration 2 RMS(Cart)= 0.00237030 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29748 -0.00050 0.00180 -0.00356 -0.00175 3.29573 R2 3.23492 0.00055 0.00165 -0.00176 -0.00011 3.23481 R3 2.56814 0.00052 0.00180 -0.00229 -0.00049 2.56765 R4 2.54726 -0.00092 -0.00439 0.00598 0.00159 2.54885 R5 2.66396 -0.00037 -0.00361 0.00500 0.00140 2.66535 R6 1.84076 -0.00064 -0.00215 0.00301 0.00086 1.84162 R7 2.57035 -0.00150 -0.00099 0.00016 -0.00083 2.56952 R8 2.54843 0.00128 0.00285 -0.00309 -0.00025 2.54818 R9 2.73614 -0.00081 -0.00418 0.00561 0.00143 2.73757 R10 2.50561 -0.00003 -0.00016 0.00018 0.00002 2.50563 R11 2.56920 -0.00014 -0.00061 0.00076 0.00015 2.56935 R12 2.50312 -0.00255 -0.00384 0.00380 -0.00005 2.50307 R13 2.46924 -0.00049 -0.00125 0.00184 0.00060 2.46984 R14 2.60690 -0.00052 -0.00096 0.00113 0.00017 2.60707 R15 2.20987 -0.00066 -0.00071 0.00084 0.00013 2.21000 R16 2.04392 -0.00030 -0.00033 0.00005 -0.00027 2.04365 R17 2.04430 0.00014 0.00067 -0.00086 -0.00019 2.04411 R18 2.93076 -0.00027 -0.00056 0.00071 0.00015 2.93090 R19 2.06265 0.00081 0.00141 -0.00118 0.00022 2.06287 R20 2.06334 -0.00022 0.00080 -0.00141 -0.00061 2.06273 R21 2.95362 -0.00029 -0.00016 0.00073 0.00057 2.95418 R22 2.87352 -0.00041 0.00017 -0.00147 -0.00130 2.87222 R23 2.88877 -0.00002 -0.00003 0.00007 0.00003 2.88881 R24 2.83676 -0.00134 -0.00147 0.00153 0.00006 2.83682 R25 2.06686 -0.00019 0.00082 -0.00121 -0.00039 2.06648 R26 2.06491 -0.00025 -0.00039 0.00032 -0.00007 2.06484 R27 2.06357 0.00026 0.00055 -0.00048 0.00007 2.06364 R28 2.06579 0.00004 0.00004 -0.00007 -0.00003 2.06576 R29 2.59830 0.00049 0.00017 -0.00008 0.00010 2.59840 R30 2.04194 -0.00011 -0.00003 -0.00010 -0.00014 2.04180 R31 2.76559 0.00026 0.00016 0.00013 0.00029 2.76587 R32 2.68938 0.00079 0.00166 -0.00168 -0.00002 2.68936 R33 2.65469 -0.00061 -0.00127 0.00132 0.00005 2.65474 R34 2.65384 -0.00097 -0.00148 0.00132 -0.00016 2.65368 R35 2.61381 0.00042 0.00018 0.00014 0.00031 2.61413 R36 2.05076 0.00024 0.00085 -0.00101 -0.00016 2.05060 R37 2.65536 -0.00080 -0.00110 0.00087 -0.00023 2.65513 R38 2.04965 0.00003 0.00034 -0.00049 -0.00015 2.04950 R39 2.65245 -0.00055 -0.00099 0.00094 -0.00005 2.65240 R40 2.61649 0.00049 0.00029 0.00003 0.00032 2.61681 R41 2.05007 -0.00007 0.00018 -0.00038 -0.00020 2.04987 R42 2.04936 -0.00002 0.00017 -0.00030 -0.00013 2.04923 R43 2.63850 -0.00030 -0.00040 0.00016 -0.00024 2.63826 R44 2.63818 0.00046 0.00010 0.00008 0.00018 2.63836 R45 2.62036 -0.00012 0.00045 -0.00083 -0.00039 2.61997 R46 2.04584 0.00007 -0.00004 0.00019 0.00014 2.04599 R47 2.62079 -0.00020 0.00039 -0.00075 -0.00036 2.62044 R48 2.62785 0.00018 0.00006 0.00015 0.00021 2.62806 R49 2.04806 -0.00004 0.00008 -0.00017 -0.00009 2.04797 R50 2.61853 -0.00013 -0.00028 0.00034 0.00005 2.61858 R51 2.04816 0.00012 0.00033 -0.00036 -0.00003 2.04813 A1 1.56068 -0.00083 -0.00134 0.00124 -0.00010 1.56058 A2 1.85482 -0.00031 0.00432 -0.00683 -0.00250 1.85232 A3 1.91207 0.00092 0.00051 0.00121 0.00173 1.91379 A4 2.10587 -0.00061 -0.00442 0.00529 0.00088 2.10675 A5 2.26149 -0.00030 0.00345 -0.00572 -0.00227 2.25922 A6 1.78093 -0.00219 -0.00259 -0.00053 -0.00312 1.77781 A7 1.78282 -0.00136 -0.00108 -0.00171 -0.00279 1.78002 A8 1.95428 -0.00008 0.00080 -0.00072 0.00008 1.95436 A9 2.01709 0.00228 0.00283 0.00076 0.00359 2.02068 A10 2.11707 -0.00118 -0.00125 -0.00076 -0.00201 2.11506 A11 2.14899 -0.00110 -0.00158 -0.00000 -0.00158 2.14741 A12 1.93183 0.00035 0.00030 0.00029 0.00059 1.93242 A13 2.13978 0.00016 0.00012 0.00053 0.00065 2.14043 A14 2.21144 -0.00051 -0.00036 -0.00093 -0.00129 2.21015 A15 1.95632 0.00066 -0.00112 0.00366 0.00254 1.95886 A16 1.90119 -0.00023 0.00337 -0.00565 -0.00229 1.89891 A17 1.86350 -0.00033 -0.00239 0.00198 -0.00041 1.86308 A18 1.93345 -0.00034 -0.00265 0.00364 0.00099 1.93444 A19 1.91652 -0.00008 0.00127 -0.00266 -0.00139 1.91513 A20 1.89047 0.00031 0.00167 -0.00122 0.00045 1.89092 A21 1.91647 -0.00058 0.00106 -0.00296 -0.00190 1.91457 A22 1.92833 -0.00082 -0.00253 0.00420 0.00168 1.93002 A23 1.86500 0.00078 -0.00042 -0.00056 -0.00098 1.86402 A24 1.90849 0.00162 0.00270 -0.00019 0.00251 1.91100 A25 1.91252 -0.00074 -0.00220 0.00311 0.00091 1.91343 A26 1.93266 -0.00031 0.00128 -0.00361 -0.00233 1.93033 A27 1.93811 0.00033 -0.00186 0.00186 0.00001 1.93812 A28 1.93263 -0.00024 -0.00252 0.00541 0.00290 1.93553 A29 1.88215 -0.00003 0.00165 -0.00282 -0.00118 1.88097 A30 1.92544 -0.00077 -0.00126 -0.00085 -0.00209 1.92335 A31 1.90228 -0.00016 0.00179 -0.00353 -0.00174 1.90054 A32 1.88158 0.00091 0.00246 -0.00035 0.00211 1.88369 A33 1.92466 0.00031 -0.00190 0.00329 0.00139 1.92605 A34 1.93238 0.00009 0.00206 -0.00250 -0.00044 1.93194 A35 1.93208 -0.00024 -0.00045 -0.00005 -0.00049 1.93159 A36 1.89434 -0.00013 0.00082 -0.00124 -0.00042 1.89392 A37 1.89183 -0.00013 -0.00133 0.00136 0.00003 1.89186 A38 1.88737 0.00010 0.00080 -0.00089 -0.00009 1.88729 A39 1.98558 0.00096 0.00041 -0.00006 0.00035 1.98592 A40 2.13104 0.00158 -0.00087 0.00268 0.00179 2.13284 A41 2.16651 -0.00254 0.00049 -0.00275 -0.00227 2.16424 A42 1.93136 0.00047 0.00064 -0.00005 0.00059 1.93194 A43 2.10323 -0.00018 0.00113 -0.00200 -0.00087 2.10236 A44 2.24845 -0.00029 -0.00179 0.00208 0.00029 2.24874 A45 1.99286 -0.00052 -0.00051 -0.00042 -0.00093 1.99193 A46 2.08866 0.00027 -0.00029 0.00114 0.00085 2.08951 A47 2.20161 0.00025 0.00080 -0.00073 0.00008 2.20169 A48 2.11419 0.00030 0.00110 -0.00120 -0.00010 2.11410 A49 2.09720 0.00014 -0.00005 0.00047 0.00042 2.09762 A50 2.07179 -0.00044 -0.00105 0.00073 -0.00032 2.07147 A51 2.11069 0.00027 0.00061 -0.00043 0.00018 2.11087 A52 2.09741 -0.00027 -0.00156 0.00170 0.00014 2.09754 A53 2.07505 0.00001 0.00093 -0.00125 -0.00032 2.07473 A54 2.09114 0.00034 0.00138 -0.00144 -0.00006 2.09108 A55 2.09972 0.00014 0.00140 -0.00158 -0.00018 2.09954 A56 2.09232 -0.00049 -0.00278 0.00302 0.00024 2.09255 A57 2.09512 0.00022 0.00093 -0.00089 0.00004 2.09516 A58 2.09680 0.00056 0.00198 -0.00209 -0.00011 2.09669 A59 2.09126 -0.00078 -0.00291 0.00298 0.00008 2.09134 A60 2.09103 0.00053 0.00225 -0.00241 -0.00016 2.09087 A61 2.09238 -0.00053 -0.00285 0.00309 0.00025 2.09263 A62 2.09977 -0.00001 0.00059 -0.00068 -0.00008 2.09968 A63 2.11046 0.00007 -0.00029 0.00058 0.00029 2.11074 A64 2.08192 -0.00031 -0.00197 0.00226 0.00029 2.08221 A65 2.09078 0.00024 0.00227 -0.00284 -0.00057 2.09021 A66 2.10593 -0.00103 -0.00137 0.00028 -0.00107 2.10485 A67 2.13550 0.00084 0.00040 0.00039 0.00080 2.13630 A68 2.04134 0.00019 0.00076 -0.00053 0.00024 2.04158 A69 2.09344 0.00001 0.00037 -0.00075 -0.00037 2.09307 A70 2.08953 -0.00006 -0.00152 0.00213 0.00061 2.09014 A71 2.10020 0.00004 0.00111 -0.00135 -0.00023 2.09996 A72 2.06944 0.00008 0.00167 -0.00238 -0.00070 2.06873 A73 2.07541 -0.00009 -0.00022 0.00021 -0.00001 2.07540 A74 2.13834 0.00001 -0.00145 0.00217 0.00072 2.13905 A75 2.06215 0.00004 0.00110 -0.00159 -0.00048 2.06166 A76 2.10110 -0.00012 -0.00218 0.00301 0.00083 2.10193 A77 2.11994 0.00008 0.00107 -0.00142 -0.00035 2.11959 A78 2.08100 0.00009 -0.00007 0.00024 0.00017 2.08118 A79 2.11949 0.00007 0.00127 -0.00169 -0.00042 2.11906 A80 2.08270 -0.00016 -0.00120 0.00145 0.00025 2.08294 A81 2.07982 0.00081 0.00143 -0.00115 0.00028 2.08010 A82 2.05319 -0.00048 -0.00073 0.00066 -0.00007 2.05312 A83 2.15010 -0.00034 -0.00071 0.00045 -0.00027 2.14983 A84 3.13571 0.00046 0.00387 -0.00046 0.00341 3.13912 A85 3.14463 -0.00014 -0.00199 0.00300 0.00100 3.14563 D1 0.00148 -0.00001 -0.00198 0.00432 0.00234 0.00382 D2 3.13241 -0.00019 0.00189 -0.00867 -0.00679 3.12561 D3 0.00279 0.00003 0.00158 -0.00274 -0.00116 0.00163 D4 -3.12172 -0.00002 0.00232 -0.00426 -0.00194 -3.12366 D5 1.21527 0.00010 -0.04252 0.05574 0.01322 1.22849 D6 -0.89124 -0.00102 -0.04496 0.05521 0.01025 -0.88099 D7 -2.99499 -0.00066 -0.04481 0.05752 0.01271 -2.98228 D8 0.00830 0.00008 0.00202 -0.00220 -0.00017 0.00812 D9 3.06539 0.00008 -0.00268 0.00630 0.00361 3.06899 D10 -0.01049 -0.00010 -0.00207 0.00168 -0.00039 -0.01088 D11 -3.13529 -0.00012 -0.00659 0.00865 0.00207 -3.13322 D12 -3.05775 -0.00010 0.00375 -0.00856 -0.00483 -3.06258 D13 0.10063 -0.00011 -0.00077 -0.00158 -0.00237 0.09826 D14 -1.57352 -0.00003 -0.00885 0.01580 0.00696 -1.56657 D15 2.56375 0.00012 -0.00710 0.01271 0.00561 2.56936 D16 0.52581 0.00005 -0.00949 0.01596 0.00647 0.53228 D17 1.46471 0.00004 -0.01492 0.02675 0.01183 1.47654 D18 -0.68121 0.00019 -0.01316 0.02365 0.01049 -0.67072 D19 -2.71915 0.00011 -0.01555 0.02690 0.01135 -2.70780 D20 -0.00379 -0.00005 -0.00144 0.00213 0.00068 -0.00310 D21 3.12872 0.00000 -0.00057 0.00102 0.00045 3.12917 D22 -0.00219 -0.00000 0.00027 -0.00117 -0.00090 -0.00308 D23 -3.13451 -0.00005 -0.00062 -0.00004 -0.00066 -3.13517 D24 0.00750 0.00005 0.00108 -0.00035 0.00072 0.00822 D25 3.13145 0.00008 0.00583 -0.00767 -0.00184 3.12961 D26 -0.00533 -0.00001 0.00179 -0.00461 -0.00282 -0.00816 D27 -3.13601 0.00014 -0.00217 0.00864 0.00647 -3.12954 D28 0.00764 0.00003 -0.00054 0.00245 0.00191 0.00955 D29 3.13906 0.00006 -0.00015 0.00185 0.00170 3.14076 D30 0.99164 0.00019 -0.02990 0.02798 -0.00192 0.98972 D31 3.11010 -0.00016 -0.03062 0.03118 0.00056 3.11066 D32 -1.05177 0.00002 -0.02872 0.02857 -0.00015 -1.05192 D33 3.11922 0.00011 -0.02825 0.02587 -0.00238 3.11685 D34 -1.04550 -0.00024 -0.02897 0.02908 0.00010 -1.04540 D35 1.07581 -0.00006 -0.02707 0.02646 -0.00061 1.07520 D36 -1.07657 0.00023 -0.02704 0.02495 -0.00209 -1.07866 D37 1.04189 -0.00012 -0.02776 0.02816 0.00039 1.04228 D38 -3.11998 0.00006 -0.02586 0.02554 -0.00032 -3.12030 D39 -0.97077 -0.00069 -0.02965 -0.03780 -0.06744 -1.03821 D40 1.17459 -0.00161 -0.03430 -0.03377 -0.06807 1.10652 D41 -3.05382 -0.00066 -0.03176 -0.03282 -0.06458 -3.11841 D42 -3.08204 -0.00049 -0.03111 -0.03667 -0.06778 3.13337 D43 -0.93668 -0.00141 -0.03576 -0.03264 -0.06841 -1.00508 D44 1.11810 -0.00046 -0.03323 -0.03169 -0.06493 1.05317 D45 1.09204 -0.00043 -0.03095 -0.03811 -0.06906 1.02299 D46 -3.04578 -0.00135 -0.03560 -0.03408 -0.06969 -3.11547 D47 -0.99101 -0.00040 -0.03307 -0.03314 -0.06621 -1.05721 D48 -0.04363 0.00024 0.00425 0.00707 0.01133 -0.03230 D49 3.12994 0.00050 0.01085 0.00175 0.01260 -3.14064 D50 2.03186 -0.00041 0.00409 0.00491 0.00899 2.04085 D51 -1.07776 -0.00015 0.01068 -0.00041 0.01027 -1.06749 D52 -2.14461 0.00093 0.00684 0.00439 0.01122 -2.13339 D53 1.02895 0.00119 0.01343 -0.00093 0.01250 1.04145 D54 1.02085 -0.00024 -0.00615 0.01191 0.00575 1.02661 D55 3.11765 -0.00015 -0.00504 0.01088 0.00584 3.12349 D56 -1.07261 -0.00012 -0.00298 0.00810 0.00512 -1.06749 D57 -1.12865 0.00037 -0.00078 0.00430 0.00352 -1.12513 D58 0.96815 0.00047 0.00033 0.00327 0.00361 0.97176 D59 3.06107 0.00049 0.00239 0.00050 0.00289 3.06396 D60 3.09182 -0.00019 -0.00412 0.00735 0.00322 3.09504 D61 -1.09457 -0.00009 -0.00301 0.00632 0.00331 -1.09126 D62 0.99835 -0.00007 -0.00095 0.00355 0.00259 1.00095 D63 2.33958 0.00004 -0.00363 -0.00248 -0.00611 2.33347 D64 -0.81380 -0.00012 0.00065 -0.01682 -0.01617 -0.82997 D65 -1.79091 -0.00024 -0.00859 0.00304 -0.00555 -1.79647 D66 1.33889 -0.00041 -0.00432 -0.01129 -0.01561 1.32327 D67 0.28446 -0.00033 -0.00567 -0.00192 -0.00759 0.27687 D68 -2.86892 -0.00050 -0.00139 -0.01625 -0.01765 -2.88657 D69 -0.00642 -0.00004 -0.00096 0.00082 -0.00013 -0.00655 D70 -3.13707 -0.00007 -0.00137 0.00146 0.00009 -3.13698 D71 3.11628 0.00002 -0.00173 0.00245 0.00071 3.11700 D72 -0.01437 -0.00001 -0.00215 0.00308 0.00094 -0.01343 D73 3.00038 0.00004 -0.00573 0.00984 0.00411 3.00449 D74 -0.14405 0.00006 -0.00576 0.01010 0.00434 -0.13971 D75 -0.15270 0.00007 -0.00530 0.00917 0.00387 -0.14884 D76 2.98606 0.00009 -0.00533 0.00942 0.00409 2.99015 D77 3.13417 0.00001 -0.00108 0.00185 0.00077 3.13494 D78 -0.01728 -0.00001 -0.00297 0.00416 0.00119 -0.01610 D79 -0.00463 -0.00000 -0.00105 0.00160 0.00055 -0.00409 D80 3.12710 -0.00003 -0.00295 0.00391 0.00097 3.12807 D81 -3.13557 -0.00001 0.00098 -0.00165 -0.00066 -3.13623 D82 -0.00122 0.00002 0.00143 -0.00195 -0.00052 -0.00174 D83 0.00326 0.00001 0.00096 -0.00140 -0.00044 0.00281 D84 3.13761 0.00004 0.00141 -0.00171 -0.00030 3.13731 D85 0.00285 -0.00000 0.00018 -0.00034 -0.00015 0.00269 D86 3.13936 -0.00001 -0.00028 0.00014 -0.00014 3.13922 D87 -3.12901 0.00002 0.00207 -0.00264 -0.00057 -3.12958 D88 0.00750 0.00001 0.00161 -0.00216 -0.00055 0.00694 D89 3.14041 0.00000 0.00086 -0.00136 -0.00050 3.13991 D90 0.00037 0.00001 0.00080 -0.00114 -0.00035 0.00003 D91 0.00388 0.00001 0.00131 -0.00182 -0.00051 0.00336 D92 -3.13616 0.00002 0.00124 -0.00161 -0.00036 -3.13652 D93 3.14143 0.00000 -0.00095 0.00155 0.00060 -3.14116 D94 0.00240 -0.00002 -0.00150 0.00196 0.00046 0.00286 D95 -0.00172 -0.00000 -0.00089 0.00134 0.00045 -0.00128 D96 -3.14075 -0.00003 -0.00144 0.00175 0.00031 -3.14044 D97 -0.00013 -0.00000 0.00000 -0.00005 -0.00005 -0.00017 D98 -3.13444 -0.00003 -0.00043 0.00023 -0.00020 -3.13463 D99 3.13889 0.00002 0.00055 -0.00046 0.00009 3.13898 D100 0.00458 -0.00001 0.00012 -0.00017 -0.00006 0.00452 D101 -3.10735 0.00007 0.00369 -0.00355 0.00014 -3.10721 D102 0.02763 0.00008 0.00008 0.00141 0.00148 0.02911 D103 0.00394 -0.00016 -0.00257 0.00150 -0.00106 0.00288 D104 3.13891 -0.00015 -0.00617 0.00646 0.00029 3.13920 D105 -0.02236 0.00031 -0.00320 0.00814 0.00494 -0.01742 D106 3.10600 -0.00010 -0.00419 0.00445 0.00027 3.10627 D107 -3.13310 0.00059 0.00321 0.00299 0.00620 -3.12690 D108 -0.00473 0.00017 0.00222 -0.00070 0.00152 -0.00321 D109 3.13857 0.00007 0.00140 -0.00100 0.00040 3.13897 D110 -0.00034 0.00004 0.00123 -0.00146 -0.00022 -0.00056 D111 0.00364 0.00006 0.00505 -0.00600 -0.00096 0.00268 D112 -3.13527 0.00002 0.00488 -0.00646 -0.00158 -3.13685 D113 3.14155 0.00006 0.00045 0.00003 0.00048 -3.14115 D114 0.00083 -0.00006 -0.00110 0.00070 -0.00040 0.00043 D115 -0.00274 0.00010 0.00062 0.00049 0.00110 -0.00163 D116 3.13973 -0.00002 -0.00093 0.00116 0.00022 3.13995 D117 0.00203 -0.00009 -0.00101 0.00035 -0.00066 0.00136 D118 -3.14131 -0.00019 -0.00098 -0.00113 -0.00210 3.13977 D119 -3.14045 0.00003 0.00056 -0.00033 0.00023 -3.14022 D120 -0.00061 -0.00007 0.00060 -0.00180 -0.00121 -0.00181 D121 3.13030 -0.00044 -0.00139 -0.00389 -0.00527 3.12503 D122 0.00175 -0.00004 -0.00043 -0.00023 -0.00066 0.00109 D123 -0.00958 -0.00035 -0.00142 -0.00244 -0.00386 -0.01344 D124 -3.13813 0.00005 -0.00047 0.00122 0.00075 -3.13739 Item Value Threshold Converged? Maximum Force 0.002550 0.000002 NO RMS Force 0.000545 0.000001 NO Maximum Displacement 0.357729 0.000006 NO RMS Displacement 0.090805 0.000004 NO Predicted change in Energy=-2.926994D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.938671 8.015890 6.716366 2 9 0 -2.002940 10.804431 2.876254 3 9 0 2.366623 9.478086 -0.059153 4 8 0 1.123522 8.404272 4.441704 5 7 0 1.138266 11.214976 5.020031 6 7 0 2.227269 10.964988 5.794913 7 7 0 2.663806 12.629695 4.307367 8 7 0 -0.468198 7.349249 6.514447 9 7 0 3.670662 4.129299 12.061572 10 6 0 3.103750 11.841448 5.324100 11 6 0 1.422480 12.198127 4.142009 12 6 0 -0.055605 10.402927 5.137760 13 6 0 -0.028127 9.177743 4.187144 14 6 0 -1.320909 8.324530 4.398352 15 6 0 -1.335958 7.111290 3.468451 16 6 0 -1.443724 7.883411 5.827994 17 6 0 -2.172388 7.313302 8.076294 18 6 0 -0.857554 7.023472 7.797249 19 6 0 2.900966 4.626242 11.334729 20 6 0 0.105224 6.412089 8.714582 21 6 0 -0.206011 6.218106 10.070697 22 6 0 0.703923 5.632734 10.932660 23 6 0 1.960283 5.227113 10.451881 24 6 0 2.285218 5.418063 9.099837 25 6 0 1.364871 6.003889 8.247005 26 6 0 0.070485 9.651467 2.746314 27 6 0 1.183329 9.329826 1.967063 28 6 0 1.277878 9.803476 0.667487 29 6 0 0.299426 10.598384 0.089888 30 6 0 -0.815911 10.924331 0.853991 31 6 0 -0.908950 10.449894 2.152605 32 1 0 4.098903 11.917129 5.740613 33 1 0 0.699861 12.569331 3.427797 34 1 0 0.982155 7.986006 5.310500 35 1 0 -2.181016 8.958867 4.166739 36 1 0 -2.725738 7.140167 8.988023 37 1 0 -1.167516 6.535897 10.460604 38 1 0 0.453444 5.490033 11.978196 39 1 0 3.254431 5.104383 8.727138 40 1 0 1.614098 6.145215 7.201134 41 1 0 1.971257 8.714950 2.383372 42 1 0 0.409419 10.951045 -0.928943 43 1 0 -1.611711 11.543460 0.456426 44 1 0 -0.927722 11.028791 4.939392 45 1 0 -0.104573 10.064089 6.174231 46 1 0 -0.459283 6.484191 3.647640 47 1 0 -2.232240 6.509663 3.633564 48 1 0 -1.326162 7.427040 2.421937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.837149 0.000000 3 F 8.728792 5.428525 0.000000 4 O 4.671866 4.241010 4.791252 0.000000 5 N 5.452808 3.825114 5.506701 2.869624 0.000000 6 N 6.019401 5.141889 6.041555 3.099468 1.359730 7 N 7.647104 5.211352 5.393279 4.499413 2.199225 8 N 2.566791 5.246920 7.468626 2.818317 4.444981 9 N 9.346663 12.693195 13.312476 9.100863 10.305491 10 C 7.285886 5.757224 5.925222 4.063755 2.085199 11 C 6.567956 3.908711 5.093112 3.817399 1.348438 12 C 4.062266 3.011267 5.807790 2.422696 1.448658 13 C 4.027174 2.874793 4.884268 1.410444 2.490881 14 C 2.843519 2.988621 5.898977 2.446115 3.845608 15 C 3.733087 3.799323 5.635141 2.944158 5.036807 16 C 1.744024 4.190209 7.191678 2.963756 4.291714 17 C 1.711789 6.265549 9.564225 5.026279 5.960220 18 C 2.546419 6.310606 8.839880 4.134120 5.409708 19 C 8.180486 11.565643 12.395421 8.058946 9.294834 20 C 3.978736 7.604150 9.565181 4.823195 6.146919 21 C 4.685189 8.719137 10.948049 6.183247 7.230839 22 C 6.060121 9.948831 11.763131 7.070360 8.143050 23 C 6.762478 10.208023 11.345383 6.849579 8.126205 24 C 6.302274 9.280854 10.018858 5.653776 7.180844 25 C 4.991140 7.951875 9.059018 4.505596 6.133526 26 C 5.243227 2.375984 3.629457 2.353451 2.958801 27 C 6.424421 3.626762 2.351110 2.642740 3.588375 28 C 7.587073 4.079747 1.348796 4.028190 4.577823 29 C 7.814394 3.620384 2.355968 4.942830 5.038863 30 C 6.879867 2.347970 3.613029 4.794141 4.610766 31 C 5.556262 1.358742 4.070094 3.681778 3.605353 32 H 8.105504 6.831920 6.525873 4.783328 3.126921 33 H 6.692340 3.274783 4.949012 4.307577 2.135810 34 H 4.165360 4.772826 5.742493 0.974545 3.245765 35 H 2.822028 2.259020 6.229669 3.362017 4.103141 36 H 2.443902 7.162610 10.641870 6.089645 6.876013 37 H 4.398487 8.743036 11.480936 6.705731 7.537257 38 H 6.750797 10.822291 12.824297 8.108052 9.036593 39 H 7.132643 9.714080 9.854765 5.813345 7.453868 40 H 4.945920 7.314085 8.024094 3.599785 5.539504 41 H 6.585659 4.516980 2.589328 2.247645 3.727731 42 H 8.847350 4.507827 2.599383 5.986640 5.999264 43 H 7.306942 2.560233 4.512065 5.763544 5.338236 44 H 4.034739 2.337299 6.184080 3.367996 2.075927 45 H 3.538522 3.876668 6.730920 2.695340 2.049723 46 H 4.232084 4.652138 5.539808 2.611996 5.178412 47 H 3.503060 4.367050 6.602820 3.937482 5.951686 48 H 4.624829 3.474364 4.898903 3.321956 5.212672 6 7 8 9 10 6 N 0.000000 7 N 2.274776 0.000000 8 N 4.566929 6.524091 0.000000 9 N 9.385150 11.549813 7.633403 0.000000 10 C 1.325921 1.359643 5.861364 10.256323 0.000000 11 C 2.213687 1.324569 5.719681 11.527350 2.085960 12 C 2.441163 3.611543 3.374974 10.058958 3.476433 13 C 3.296358 4.379146 2.992222 10.058550 4.265752 14 C 4.638100 5.866913 2.481159 10.061843 5.727419 15 C 5.741080 6.866927 3.176118 10.382689 6.747506 16 C 4.793058 6.458430 1.306981 8.894257 6.049751 17 C 6.156012 8.115270 2.311908 7.756388 7.477720 18 C 5.390828 7.483914 1.379604 6.860425 6.709790 19 C 8.445302 10.653418 6.480829 1.169481 9.392975 20 C 5.810029 8.039186 2.459202 5.396834 7.068555 21 C 6.836379 9.086270 3.741008 4.832731 8.068871 22 C 7.559759 9.833265 4.882714 3.512307 8.704209 23 C 7.394717 9.646150 5.089633 2.592623 8.446957 24 C 6.457109 8.667106 4.242054 3.514576 7.495736 25 C 5.600802 7.817242 2.858652 4.835461 6.756047 26 C 3.958663 4.246415 4.448507 11.411820 4.543313 27 C 4.291387 4.307896 5.227708 11.624604 4.611502 28 C 5.342374 4.812176 6.577154 12.951713 5.401036 29 C 6.033099 5.244391 7.240241 14.019112 6.066829 30 C 5.803043 5.190616 6.703945 13.853219 6.015539 31 C 4.834005 4.707347 5.369723 12.613897 5.300619 32 H 2.100603 2.149755 6.505595 10.039333 1.081453 33 H 3.241933 2.152758 6.175842 12.433900 3.147135 34 H 3.264858 5.039649 1.989591 8.226739 4.400657 35 H 5.109643 6.080054 3.322100 10.949669 6.130050 36 H 7.025488 9.005034 3.355410 7.708824 8.337224 37 H 7.273931 9.469726 4.089345 5.635848 8.530900 38 H 8.447163 10.709906 5.844541 3.494143 9.572961 39 H 6.633227 8.747201 4.877847 3.498927 7.549266 40 H 5.058028 7.178040 2.501438 5.649534 6.179757 41 H 4.094732 4.416629 4.988172 10.843603 4.439078 42 H 6.965273 5.942985 8.315480 15.030816 6.866789 43 H 6.600897 5.855740 7.456450 14.749666 6.783702 44 H 3.269550 3.982640 4.028770 10.930397 4.130518 45 H 2.528436 4.210871 2.760132 9.172509 3.764978 46 H 5.648530 6.925037 2.994493 9.664171 6.648754 47 H 6.663975 7.866388 3.480838 10.561331 7.730370 48 H 6.043254 6.822192 4.182199 11.347507 6.894466 11 12 13 14 15 11 C 0.000000 12 C 2.529624 0.000000 13 C 3.350972 1.550967 0.000000 14 C 4.753593 2.543118 1.563287 0.000000 15 C 5.825682 3.906503 2.548955 1.528690 0.000000 16 C 5.447426 2.958253 2.524203 1.501182 2.485000 17 C 7.229328 4.760413 4.816584 3.908306 4.687498 18 C 6.733230 4.374553 4.285054 3.668780 4.356038 19 C 10.547729 8.972949 8.965696 8.922718 9.273905 20 C 7.491450 5.361558 5.307007 4.931646 5.485233 21 C 8.576829 6.470643 6.588421 6.152684 6.757530 22 C 9.472785 7.544037 7.655388 7.351387 7.877922 23 C 9.418002 7.687180 7.668649 7.550194 7.948813 24 C 8.443557 6.784274 6.604643 6.599672 6.905971 25 C 7.431211 5.571058 5.338189 5.235544 5.599588 26 C 3.203331 2.509901 1.519911 2.534949 2.992000 27 C 3.607593 3.569288 2.533676 3.632216 3.677346 28 C 4.222271 4.703282 3.805940 4.781247 4.682457 29 C 4.498901 5.064115 4.348910 5.134078 5.123377 30 C 4.176602 4.381849 3.844617 4.424532 4.652433 31 C 3.528401 3.105085 2.556085 3.119336 3.613871 32 H 3.130134 4.462754 5.191327 6.639487 7.602403 33 H 1.081697 2.861470 3.550978 4.800398 5.825498 34 H 4.393315 2.635961 1.924275 2.500143 3.087381 35 H 4.845473 2.746919 2.164084 1.093532 2.148318 36 H 8.140917 5.709618 5.871734 4.943819 5.691924 37 H 8.870940 6.672550 6.901728 6.322471 7.017809 38 H 10.360665 8.437252 8.633169 8.284729 8.845688 39 H 8.642955 7.205175 6.926687 7.074000 7.263135 40 H 6.784741 5.017323 4.580094 4.606437 4.854796 41 H 3.940366 3.813671 2.732272 3.879553 3.832335 42 H 5.319404 6.109138 5.432348 6.186493 6.093205 43 H 4.818550 5.063316 4.692826 5.097534 5.365861 44 H 2.743468 1.091625 2.191238 2.785739 4.204419 45 H 3.319026 1.091550 2.177146 2.767541 4.190057 46 H 6.036100 4.211877 2.780681 2.166291 1.092666 47 H 6.780421 4.707212 3.504742 2.170061 1.092034 48 H 5.768617 4.224442 2.804606 2.170652 1.093154 16 17 18 19 20 16 C 0.000000 17 C 2.431219 0.000000 18 C 2.227343 1.375011 0.000000 19 C 7.733667 6.601258 5.690953 0.000000 20 C 3.591159 2.531227 1.463636 4.227362 0.000000 21 C 4.722892 3.007281 2.498338 3.712831 1.404829 22 C 5.977922 4.388200 3.768709 2.449833 2.426047 23 C 6.326414 5.203323 4.267808 1.423148 2.804215 24 C 5.539667 4.950740 3.761793 2.449667 2.426703 25 C 4.156011 3.775700 2.486162 3.713696 1.404268 26 C 3.862072 6.237481 5.768843 10.345307 6.790803 27 C 4.888795 7.256025 6.593598 10.622012 7.429974 28 C 6.142036 8.543753 7.944935 11.967799 8.810923 29 C 6.582971 8.982444 8.574497 12.995419 9.588959 30 C 5.863621 8.187870 7.964123 12.779944 9.110308 31 C 4.514566 6.820892 6.603409 11.521362 7.771227 32 H 6.855599 8.122790 7.262513 9.267481 7.422899 33 H 5.684519 7.581832 7.230090 11.421781 8.137280 34 H 2.482583 4.248916 3.239586 7.159691 3.851493 35 H 2.111865 4.241765 4.321794 9.796849 5.691735 36 H 3.490237 1.080473 2.218485 6.594441 2.935850 37 H 4.832511 2.701677 2.725301 4.578583 2.164206 38 H 6.866767 5.044219 4.642249 2.674050 3.409196 39 H 6.180672 5.895192 4.632064 2.674526 3.409951 40 H 3.775859 4.058054 2.689935 4.588019 2.153706 41 H 4.921278 7.179399 6.338243 9.884770 6.990671 42 H 7.648577 10.049537 9.652848 14.021719 10.662657 43 H 6.502147 8.733325 8.653711 13.658317 9.872992 44 H 3.308971 5.019382 4.920858 9.826078 6.052518 45 H 2.582357 3.931988 3.527962 8.076768 4.453595 46 H 2.771440 4.820282 4.203414 8.592705 5.098801 47 H 2.706374 4.515226 4.414752 9.444841 5.593747 48 H 3.438505 5.718460 5.410770 10.254313 6.532716 21 22 23 24 25 21 C 0.000000 22 C 1.383337 0.000000 23 C 2.412509 1.405033 0.000000 24 C 2.790854 2.430189 1.403591 0.000000 25 C 2.416489 2.790583 2.412338 1.384757 0.000000 26 C 8.093887 9.141538 9.084162 7.949466 6.725909 27 C 8.791016 9.709801 9.456640 8.209294 7.108620 28 C 10.172373 11.094967 10.823269 9.557778 8.479005 29 C 10.911409 11.932602 11.788973 10.581034 9.422479 30 C 10.366687 11.484357 11.501523 10.388935 9.144573 31 C 9.005462 10.143755 10.217041 9.153473 7.879019 32 H 8.352292 8.830451 8.457308 7.537354 6.980210 33 H 9.235085 10.219558 10.238876 9.264234 8.171415 34 H 5.215044 6.101146 5.916251 4.759346 3.563470 35 H 6.802142 8.072405 8.401152 7.537904 6.160664 36 H 2.893338 4.220965 5.268914 5.299795 4.309678 37 H 1.085131 2.130921 3.390593 3.875902 3.405296 38 H 2.145582 1.084550 2.160863 3.412554 3.875117 39 H 3.875590 3.413001 2.159773 1.084746 2.147109 40 H 3.398898 3.874964 3.395602 2.141081 1.084404 41 H 8.370765 9.175866 8.790106 7.488587 6.488432 42 H 11.990478 13.002646 12.833228 11.606419 10.468298 43 H 11.080144 12.249503 12.351700 11.287829 10.011993 44 H 7.070633 8.227938 8.508089 7.688469 6.437851 45 H 5.475795 6.552345 6.779252 5.987974 4.789664 46 H 6.433553 7.426274 7.330228 6.196399 4.971155 47 H 6.754798 7.916240 8.106271 7.174898 5.871870 48 H 7.824308 8.931584 8.951000 7.853178 6.572552 26 27 28 29 30 26 C 0.000000 27 C 1.396105 0.000000 28 C 2.408823 1.386428 0.000000 29 C 2.829428 2.431936 1.386675 0.000000 30 C 2.446787 2.788967 2.382237 1.390709 0.000000 31 C 1.396162 2.380465 2.721332 2.395208 1.385693 32 H 5.507014 5.425346 6.177567 6.935835 7.001437 33 H 3.061775 3.586346 3.950111 3.897001 3.409995 34 H 3.190604 3.609002 4.994820 5.877536 5.632696 35 H 2.750738 4.036707 4.992202 5.045922 4.086669 36 H 7.285905 8.328823 9.610071 10.014374 9.172230 37 H 8.411283 9.245147 10.609532 11.234209 10.567355 38 H 10.133698 10.747070 12.133327 12.940279 12.445513 39 H 8.159886 8.236653 9.536573 10.654492 10.603109 40 H 5.875539 6.141889 7.495629 8.492873 8.308496 41 H 2.149820 1.082689 2.147074 3.406231 3.871521 42 H 3.912966 3.407953 2.149355 1.083737 2.163563 43 H 3.413650 3.872267 3.379617 2.163322 1.083825 44 H 2.775432 4.022158 4.961375 5.020839 4.088265 45 H 3.457096 4.460728 5.683601 6.121104 5.436080 46 H 3.335369 3.690550 4.787139 5.491796 5.257995 47 H 3.995082 4.732510 5.654002 5.973659 5.405673 48 H 2.646492 3.181988 3.937837 4.258921 3.866504 31 32 33 34 35 31 C 0.000000 32 H 6.332865 0.000000 33 H 2.950661 4.162688 0.000000 34 H 4.429371 5.035161 4.962976 0.000000 35 H 2.810347 7.117990 4.677707 3.501471 0.000000 36 H 7.808838 8.940960 8.492742 5.290377 5.181618 37 H 9.187441 8.886571 9.452502 5.766062 6.819875 38 H 11.090472 9.669766 11.103445 7.139158 8.943827 39 H 9.441013 7.486386 9.504436 5.014021 8.074551 40 H 7.098146 6.451541 7.506209 2.713367 5.614898 41 H 3.370294 5.104106 4.190887 3.174549 4.525624 42 H 3.388981 7.683007 4.656651 6.931821 6.053521 43 H 2.137003 7.789311 3.901900 6.553293 4.557483 44 H 2.846340 5.167017 2.703185 3.611633 2.540142 45 H 4.119386 4.614216 3.803452 2.499087 3.092435 46 H 4.261940 7.394215 6.198458 2.664263 3.059060 47 H 4.412454 8.588580 6.734919 3.914593 2.507089 48 H 3.063372 7.784975 5.617800 3.739595 2.474187 36 37 38 39 40 36 H 0.000000 37 H 2.227486 0.000000 38 H 4.665970 2.454472 0.000000 39 H 6.322571 4.960621 4.308554 0.000000 40 H 4.797612 4.302808 4.959506 2.470367 0.000000 41 H 8.256096 8.935426 10.235453 7.411215 5.471922 42 H 11.076923 12.316738 14.014951 11.641197 9.520789 43 H 9.665308 11.196274 13.178013 11.556199 9.221603 44 H 5.894546 7.122315 9.062573 8.181445 5.951944 45 H 4.830865 5.652520 7.410761 6.511446 4.400674 46 H 5.838391 6.849871 8.439169 6.441804 4.128090 47 H 5.413992 6.909616 8.825272 7.617275 5.258772 48 H 6.719717 8.089467 9.911664 8.132167 5.755773 41 42 43 44 45 41 H 0.000000 42 H 4.290792 0.000000 43 H 4.954922 2.520947 0.000000 44 H 4.504573 6.019248 4.563957 0.000000 45 H 4.527677 7.176766 6.095350 1.770043 0.000000 46 H 3.533014 6.453879 6.091645 4.747783 4.396038 47 H 4.908732 6.893527 5.984845 4.881543 4.859619 48 H 3.540222 5.163260 4.570523 4.412362 4.746158 46 47 48 46 H 0.000000 47 H 1.773195 0.000000 48 H 1.772792 1.769349 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363673 0.0714090 0.0645644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.9349575508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.035892 -0.000210 -0.002847 Rot= 0.999999 -0.000244 -0.000541 0.000956 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2748. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1279 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3587 1030. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28482008 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000243581 0.000614460 -0.000323487 2 9 -0.000562931 0.000324841 0.000388741 3 9 -0.001228611 0.000372482 0.000645595 4 8 -0.001614480 0.000226977 0.000611843 5 7 -0.000217819 -0.001328955 0.001031577 6 7 -0.000185198 -0.000801988 0.000277612 7 7 -0.001133151 -0.000345889 -0.000293515 8 7 -0.000328129 0.000383050 0.000207098 9 7 -0.000456528 0.000459464 -0.000551802 10 6 -0.001309979 0.000297776 -0.000699100 11 6 0.001823300 0.001273024 0.000182573 12 6 0.001293731 0.000035293 -0.000375883 13 6 0.000478832 -0.000059205 0.000127621 14 6 0.000526336 0.000063507 0.000244734 15 6 0.000057086 -0.000163180 0.000201699 16 6 0.000175020 -0.000259394 -0.000317309 17 6 0.000055370 -0.000125283 -0.000129244 18 6 0.000446904 -0.000133872 -0.000134604 19 6 0.000854508 -0.000918862 0.001132682 20 6 0.000318571 -0.000068235 0.000095913 21 6 0.000583968 -0.000209924 -0.000701260 22 6 0.000375668 0.000079420 -0.000878389 23 6 0.000083688 0.000115357 -0.000042443 24 6 -0.000980303 0.000244204 0.000585669 25 6 -0.000536584 0.000180375 0.000157934 26 6 0.000038338 -0.000033352 -0.000466541 27 6 -0.000106045 -0.000099345 0.000176909 28 6 0.001279817 -0.000300448 -0.000787275 29 6 0.000045956 -0.000115452 -0.000008427 30 6 0.000068580 -0.000105990 0.000172927 31 6 0.000575684 0.000169593 -0.000230184 32 1 -0.000090942 -0.000017220 -0.000044525 33 1 -0.000010324 0.000037488 -0.000380437 34 1 0.000677311 -0.000128403 -0.000367135 35 1 -0.000240424 0.000284733 -0.000086888 36 1 0.000066851 -0.000066191 -0.000027013 37 1 -0.000255938 0.000205951 -0.000010496 38 1 0.000277728 -0.000133235 0.000128806 39 1 0.000070212 -0.000049510 0.000243445 40 1 -0.000236723 0.000168890 -0.000128803 41 1 -0.000056554 0.000186713 0.000118449 42 1 0.000134653 -0.000050708 0.000018635 43 1 -0.000164881 0.000035067 0.000062244 44 1 -0.000405110 0.000295790 -0.000494703 45 1 0.000009882 -0.000332577 0.000542821 46 1 0.000093892 0.000130583 -0.000035139 47 1 -0.000124420 -0.000268545 0.000043546 48 1 0.000076768 -0.000069276 0.000115529 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823300 RMS 0.000490374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001938583 RMS 0.000345262 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.48D-04 DEPred=-2.93D-04 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 4.2426D-01 6.3059D-01 Trust test= 8.47D-01 RLast= 2.10D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00229 0.00385 0.00466 0.00660 0.00778 Eigenvalues --- 0.01084 0.01218 0.01301 0.01456 0.01522 Eigenvalues --- 0.01683 0.01711 0.01771 0.01804 0.01815 Eigenvalues --- 0.01979 0.02049 0.02052 0.02124 0.02133 Eigenvalues --- 0.02155 0.02171 0.02173 0.02176 0.02196 Eigenvalues --- 0.02208 0.02210 0.02218 0.02230 0.02236 Eigenvalues --- 0.02244 0.02254 0.02260 0.02319 0.02331 Eigenvalues --- 0.02434 0.02483 0.02517 0.04221 0.04488 Eigenvalues --- 0.04913 0.05318 0.05399 0.05610 0.05625 Eigenvalues --- 0.05898 0.06641 0.07298 0.09561 0.12551 Eigenvalues --- 0.15712 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16059 0.16299 0.16418 Eigenvalues --- 0.17562 0.18804 0.19417 0.21889 0.22021 Eigenvalues --- 0.22371 0.22802 0.23222 0.23519 0.23727 Eigenvalues --- 0.23757 0.24351 0.24613 0.24930 0.24984 Eigenvalues --- 0.24992 0.24999 0.25000 0.25000 0.25203 Eigenvalues --- 0.26565 0.27297 0.28067 0.29235 0.29554 Eigenvalues --- 0.30091 0.31690 0.33650 0.34212 0.34434 Eigenvalues --- 0.34485 0.34521 0.34593 0.34788 0.35197 Eigenvalues --- 0.35310 0.35398 0.35412 0.35475 0.35500 Eigenvalues --- 0.35532 0.35692 0.35790 0.35930 0.36116 Eigenvalues --- 0.36657 0.39955 0.41444 0.41980 0.42282 Eigenvalues --- 0.42985 0.43023 0.44196 0.45142 0.46067 Eigenvalues --- 0.46457 0.46661 0.46722 0.46934 0.47186 Eigenvalues --- 0.47692 0.48021 0.48471 0.48939 0.50993 Eigenvalues --- 0.52802 0.52918 0.53541 0.56183 0.58782 Eigenvalues --- 0.62977 0.64526 1.22584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.17061692D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.60019 0.17950 0.24414 -0.02382 Iteration 1 RMS(Cart)= 0.02713012 RMS(Int)= 0.00007576 Iteration 2 RMS(Cart)= 0.00019932 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29573 -0.00012 0.00119 -0.00094 0.00025 3.29598 R2 3.23481 0.00047 0.00035 0.00066 0.00101 3.23582 R3 2.56765 0.00074 0.00055 0.00046 0.00101 2.56866 R4 2.54885 -0.00143 -0.00156 -0.00053 -0.00209 2.54677 R5 2.66535 -0.00077 -0.00129 -0.00030 -0.00158 2.66377 R6 1.84162 -0.00037 -0.00087 0.00006 -0.00080 1.84082 R7 2.56952 -0.00080 0.00027 -0.00110 -0.00083 2.56868 R8 2.54818 0.00102 0.00058 0.00092 0.00151 2.54968 R9 2.73757 -0.00142 -0.00147 -0.00099 -0.00247 2.73510 R10 2.50563 0.00003 -0.00003 0.00001 -0.00002 2.50560 R11 2.56935 -0.00027 -0.00019 -0.00022 -0.00040 2.56895 R12 2.50307 -0.00194 -0.00061 -0.00167 -0.00227 2.50080 R13 2.46984 -0.00036 -0.00059 0.00005 -0.00053 2.46930 R14 2.60707 -0.00055 -0.00029 -0.00040 -0.00069 2.60638 R15 2.21000 -0.00084 -0.00019 -0.00026 -0.00045 2.20955 R16 2.04365 -0.00010 0.00009 -0.00030 -0.00021 2.04344 R17 2.04411 0.00027 0.00022 0.00025 0.00046 2.04458 R18 2.93090 -0.00086 -0.00024 -0.00111 -0.00135 2.92955 R19 2.06287 0.00058 0.00016 0.00088 0.00104 2.06391 R20 2.06273 0.00062 0.00042 0.00047 0.00089 2.06362 R21 2.95418 -0.00082 -0.00054 -0.00065 -0.00120 2.95299 R22 2.87222 0.00004 0.00081 -0.00079 0.00003 2.87224 R23 2.88881 0.00009 -0.00004 0.00015 0.00011 2.88892 R24 2.83682 -0.00082 -0.00057 -0.00078 -0.00135 2.83547 R25 2.06648 0.00037 0.00026 0.00037 0.00063 2.06711 R26 2.06484 -0.00001 -0.00005 -0.00006 -0.00011 2.06473 R27 2.06364 0.00026 0.00005 0.00039 0.00044 2.06408 R28 2.06576 -0.00013 0.00004 -0.00017 -0.00014 2.06562 R29 2.59840 0.00017 0.00005 0.00014 0.00019 2.59859 R30 2.04180 -0.00005 0.00007 -0.00013 -0.00006 2.04173 R31 2.76587 0.00005 -0.00012 0.00023 0.00010 2.76597 R32 2.68936 0.00082 0.00030 0.00090 0.00120 2.69056 R33 2.65474 -0.00064 -0.00024 -0.00064 -0.00089 2.65385 R34 2.65368 -0.00092 -0.00019 -0.00100 -0.00119 2.65249 R35 2.61413 0.00027 -0.00013 0.00040 0.00028 2.61440 R36 2.05060 0.00028 0.00023 0.00031 0.00053 2.05114 R37 2.65513 -0.00070 -0.00008 -0.00083 -0.00090 2.65422 R38 2.04950 0.00008 0.00014 0.00003 0.00017 2.04967 R39 2.65240 -0.00052 -0.00014 -0.00057 -0.00071 2.65169 R40 2.61681 0.00034 -0.00011 0.00048 0.00036 2.61718 R41 2.04987 -0.00001 0.00013 -0.00010 0.00003 2.04991 R42 2.04923 0.00009 0.00009 0.00005 0.00014 2.04937 R43 2.63826 -0.00024 0.00009 -0.00041 -0.00032 2.63794 R44 2.63836 0.00001 -0.00001 0.00005 0.00004 2.63840 R45 2.61997 0.00003 0.00028 -0.00015 0.00013 2.62010 R46 2.04599 -0.00010 -0.00009 -0.00003 -0.00012 2.04587 R47 2.62044 -0.00011 0.00023 -0.00022 0.00001 2.62044 R48 2.62806 0.00021 -0.00011 0.00031 0.00020 2.62826 R49 2.04797 -0.00002 0.00006 -0.00006 -0.00000 2.04796 R50 2.61858 -0.00017 -0.00008 -0.00014 -0.00021 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D80 3.12807 -0.00005 -0.00102 -0.00060 -0.00162 3.12644 D81 -3.13623 0.00001 0.00048 -0.00008 0.00041 -3.13583 D82 -0.00174 0.00002 0.00056 0.00014 0.00070 -0.00104 D83 0.00281 0.00002 0.00042 0.00015 0.00057 0.00339 D84 3.13731 0.00003 0.00050 0.00037 0.00087 3.13817 D85 0.00269 -0.00001 0.00011 -0.00017 -0.00007 0.00262 D86 3.13922 -0.00001 0.00003 -0.00022 -0.00019 3.13903 D87 -3.12958 0.00003 0.00064 0.00039 0.00103 -3.12855 D88 0.00694 0.00003 0.00056 0.00035 0.00091 0.00786 D89 3.13991 0.00002 0.00042 0.00023 0.00065 3.14056 D90 0.00003 0.00002 0.00034 0.00026 0.00061 0.00063 D91 0.00336 0.00002 0.00049 0.00027 0.00076 0.00412 D92 -3.13652 0.00002 0.00042 0.00030 0.00072 -3.13580 D93 -3.14116 -0.00002 -0.00048 -0.00011 -0.00059 3.14143 D94 0.00286 -0.00003 -0.00052 -0.00037 -0.00089 0.00197 D95 -0.00128 -0.00002 -0.00041 -0.00014 -0.00055 -0.00183 D96 -3.14044 -0.00003 -0.00045 -0.00041 -0.00085 -3.14130 D97 -0.00017 -0.00000 0.00002 -0.00007 -0.00005 -0.00022 D98 -3.13463 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-0.00000 -0.00035 0.00003 -0.00032 3.13963 D117 0.00136 -0.00005 -0.00010 -0.00107 -0.00117 0.00019 D118 3.13977 -0.00005 0.00046 -0.00181 -0.00136 3.13842 D119 -3.14022 0.00001 0.00000 0.00036 0.00037 -3.13985 D120 -0.00181 0.00001 0.00056 -0.00038 0.00018 -0.00163 D121 3.12503 -0.00006 0.00159 -0.00330 -0.00171 3.12332 D122 0.00109 -0.00004 0.00016 -0.00118 -0.00102 0.00007 D123 -0.01344 -0.00006 0.00104 -0.00257 -0.00153 -0.01497 D124 -3.13739 -0.00004 -0.00039 -0.00045 -0.00084 -3.13823 Item Value Threshold Converged? Maximum Force 0.001939 0.000002 NO RMS Force 0.000345 0.000001 NO Maximum Displacement 0.116615 0.000006 NO RMS Displacement 0.027158 0.000004 NO Predicted change in Energy=-5.875527D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.944282 8.009539 6.700591 2 9 0 -1.994510 10.832840 2.895832 3 9 0 2.343065 9.487947 -0.078228 4 8 0 1.117027 8.385794 4.419035 5 7 0 1.140626 11.181672 5.035699 6 7 0 2.222435 10.914752 5.814230 7 7 0 2.679656 12.592647 4.345430 8 7 0 -0.471652 7.348050 6.504099 9 7 0 3.686280 4.179887 12.067047 10 6 0 3.106279 11.791041 5.357098 11 6 0 1.437517 12.171805 4.168562 12 6 0 -0.058212 10.377253 5.138313 13 6 0 -0.033594 9.162717 4.175204 14 6 0 -1.324985 8.307634 4.382637 15 6 0 -1.330646 7.089178 3.459374 16 6 0 -1.448930 7.872639 5.813309 17 6 0 -2.176572 7.314234 8.064123 18 6 0 -0.860117 7.028243 7.788277 19 6 0 2.909593 4.666003 11.340702 20 6 0 0.105188 6.426620 8.709485 21 6 0 -0.203871 6.239738 10.066608 22 6 0 0.708817 5.663088 10.931767 23 6 0 1.966288 5.258800 10.454177 24 6 0 2.288567 5.443673 9.101045 25 6 0 1.365876 6.020818 8.244522 26 6 0 0.062425 9.652081 2.739419 27 6 0 1.168384 9.328052 1.951704 28 6 0 1.262897 9.816665 0.657605 29 6 0 0.291051 10.630134 0.094878 30 6 0 -0.816336 10.960834 0.868631 31 6 0 -0.909224 10.471412 2.161562 32 1 0 4.099431 11.855419 5.779954 33 1 0 0.722983 12.553680 3.451475 34 1 0 0.985028 7.964854 5.287535 35 1 0 -2.186548 8.938583 4.145660 36 1 0 -2.729589 7.143551 8.976476 37 1 0 -1.166318 6.557548 10.454959 38 1 0 0.460348 5.525743 11.978592 39 1 0 3.259237 5.131684 8.730676 40 1 0 1.613443 6.157692 7.197589 41 1 0 1.951396 8.700499 2.358094 42 1 0 0.401352 10.994095 -0.919936 43 1 0 -1.606303 11.595265 0.483440 44 1 0 -0.925874 11.010459 4.940686 45 1 0 -0.114425 10.027462 6.171266 46 1 0 -0.449454 6.470043 3.643661 47 1 0 -2.222799 6.481400 3.625854 48 1 0 -1.320308 7.399241 2.411242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832110 0.000000 3 F 8.723194 5.428474 0.000000 4 O 4.673468 4.241444 4.789915 0.000000 5 N 5.433302 3.811797 5.519676 2.863175 0.000000 6 N 5.993402 5.128974 6.063941 3.092592 1.359289 7 N 7.627604 5.200584 5.414906 4.488300 2.199076 8 N 2.567115 5.242371 7.471869 2.819274 4.410476 9 N 9.350371 12.674555 13.322441 9.098505 10.244276 10 C 7.260443 5.744043 5.952269 4.053738 2.082888 11 C 6.552541 3.897624 5.104737 3.807799 1.349235 12 C 4.046750 2.997587 5.811136 2.421665 1.447353 13 C 4.022376 2.875987 4.883234 1.409607 2.489061 14 C 2.843219 3.005914 5.894662 2.443534 3.842632 15 C 3.735823 3.843605 5.636033 2.931427 5.033934 16 C 1.744158 4.191911 7.190178 2.965041 4.273193 17 C 1.712322 6.254995 9.562951 5.028191 5.927245 18 C 2.547498 6.300621 8.842648 4.135679 5.369416 19 C 8.183992 11.549716 12.408226 8.059753 9.237762 20 C 3.980020 7.590920 9.570983 4.823914 6.097487 21 C 4.687443 8.701896 10.952417 6.184287 7.179166 22 C 6.062493 9.930285 11.769465 7.070746 8.087326 23 C 6.765329 10.192469 11.356020 6.849983 8.069822 24 C 6.303059 9.267823 10.030862 5.652416 7.125268 25 C 4.991613 7.940796 9.068851 4.504374 6.081258 26 C 5.237281 2.376898 3.628690 2.353036 2.962275 27 C 6.419068 3.627626 2.350758 2.641630 3.598293 28 C 7.581804 4.080806 1.347690 4.027037 4.587582 29 C 7.808351 3.620805 2.354850 4.941420 5.043579 30 C 6.873868 2.348196 3.612167 4.793130 4.609005 31 C 5.550231 1.359276 4.069551 3.681261 3.600975 32 H 8.077888 6.819087 6.558052 4.773378 3.124481 33 H 6.682425 3.264168 4.947948 4.296826 2.136960 34 H 4.175907 4.777367 5.740688 0.974119 3.230410 35 H 2.822225 2.277534 6.217751 3.360642 4.110195 36 H 2.444521 7.150205 10.640286 6.091789 6.842127 37 H 4.400535 8.723785 11.482640 6.707348 7.488183 38 H 6.754114 10.802229 12.830067 8.109133 8.980873 39 H 7.133509 9.703116 9.869813 5.811071 7.398901 40 H 4.944614 7.306124 8.034952 3.596002 5.489781 41 H 6.580454 4.517324 2.590202 2.245593 3.739404 42 H 8.841565 4.508464 2.597538 5.984984 6.004274 43 H 7.300725 2.559616 4.511515 5.762477 5.332893 44 H 4.022035 2.314078 6.180089 3.366665 2.075756 45 H 3.515720 3.861582 6.736951 2.698493 2.048625 46 H 4.235450 4.688331 5.546023 2.593293 5.163872 47 H 3.508526 4.418154 6.603534 3.925594 5.949189 48 H 4.626908 3.532561 4.896984 3.308342 5.220226 6 7 8 9 10 6 N 0.000000 7 N 2.276347 0.000000 8 N 4.522763 6.488173 0.000000 9 N 9.305856 11.463472 7.633612 0.000000 10 C 1.325908 1.359431 5.818708 10.163143 0.000000 11 C 2.214611 1.323367 5.689312 11.459221 2.083835 12 C 2.438672 3.610063 3.348489 10.021772 3.472847 13 C 3.293280 4.376656 2.984738 10.047250 4.261896 14 C 4.629331 5.865140 2.479835 10.059882 5.720122 15 C 5.727542 6.867007 3.174151 10.379092 6.737594 16 C 4.767952 6.440370 1.306698 8.894720 6.025938 17 C 6.113674 8.079187 2.311184 7.760191 7.434938 18 C 5.338908 7.439475 1.379237 6.862269 6.657866 19 C 8.370242 10.574422 6.482200 1.169242 9.306362 20 C 5.745308 7.980774 2.458761 5.398634 7.001575 21 C 6.769448 9.022530 3.740525 4.835082 7.997096 22 C 7.487336 9.761293 4.882299 3.514830 8.624185 23 C 7.320144 9.571364 5.090346 2.593024 8.363610 24 C 6.382808 8.595153 4.241413 3.513961 7.414504 25 C 5.530877 7.753572 2.857818 4.835804 6.682940 26 C 3.964144 4.251599 4.445966 11.405344 4.548895 27 C 4.306710 4.321047 5.228234 11.625987 4.628009 28 C 5.358851 4.828388 6.579074 12.954591 5.420466 29 C 6.043363 5.255861 7.240988 14.016636 6.079817 30 C 5.804757 5.193544 6.702949 13.844108 6.018512 31 C 4.831751 4.706269 5.366981 12.602403 5.298786 32 H 2.099797 2.148751 6.460307 9.930358 1.081343 33 H 3.243000 2.151567 6.151768 12.374555 3.145333 34 H 3.241987 5.017549 1.995592 8.220980 4.375415 35 H 5.111604 6.088680 3.321580 10.949139 6.133361 36 H 6.981712 8.966558 3.354512 7.713514 8.291949 37 H 7.211465 9.409584 4.088612 5.639132 8.463611 38 H 8.375305 10.636336 5.844613 3.496539 9.492055 39 H 6.559306 8.673654 4.877443 3.495662 7.466690 40 H 4.991410 7.119007 2.499100 5.649777 6.111512 41 H 4.113545 4.430426 4.988951 10.849402 4.458613 42 H 6.976505 5.955679 8.316975 15.029501 6.881345 43 H 6.598458 5.854842 7.454838 14.737001 6.782279 44 H 3.268652 3.982146 4.007970 10.895582 4.128070 45 H 2.525010 4.209601 2.723534 9.132345 3.761119 46 H 5.621903 6.911591 2.992239 9.659324 6.625113 47 H 6.648586 7.867604 3.478778 10.557836 7.719363 48 H 6.040710 6.834637 4.180230 11.343048 6.896423 11 12 13 14 15 11 C 0.000000 12 C 2.529434 0.000000 13 C 3.349451 1.550252 0.000000 14 C 4.754899 2.541473 1.562654 0.000000 15 C 5.830846 3.905043 2.548396 1.528751 0.000000 16 C 5.433194 2.943265 2.520092 1.500468 2.483709 17 C 7.199516 4.736022 4.809671 3.907094 4.687212 18 C 6.696095 4.345254 4.277080 3.667605 4.354826 19 C 10.485403 8.938450 8.956960 8.922320 9.271825 20 C 7.443267 5.327989 5.297658 4.930032 5.483089 21 C 8.524700 6.436485 6.578862 6.151472 6.756235 22 C 9.414635 7.508382 7.645242 7.349903 7.875900 23 C 9.358322 7.652161 7.659346 7.549269 7.946529 24 C 8.385788 6.749136 6.594515 6.597227 6.901800 25 C 7.379243 5.536704 5.328169 5.233012 5.595558 26 C 3.206608 2.509008 1.519926 2.536259 3.004572 27 C 3.615775 3.572092 2.532991 3.628715 3.678420 28 C 4.231312 4.704927 3.805528 4.780186 4.692074 29 C 4.504002 5.061835 4.348307 5.137164 5.146659 30 C 4.175625 4.375558 3.844391 4.432430 4.686810 31 C 3.525135 3.097440 2.556202 3.128573 3.647111 32 H 3.127695 4.459000 5.187269 6.630503 7.588668 33 H 1.081943 2.862258 3.548918 4.805220 5.837656 34 H 4.376675 2.632544 1.926070 2.504495 3.077552 35 H 4.856758 2.754078 2.164791 1.093867 2.150315 36 H 8.109510 5.685471 5.864950 4.942809 5.691961 37 H 8.821486 6.639636 6.892407 6.321476 7.017680 38 H 10.301533 8.402112 8.623481 8.284013 8.844720 39 H 8.584571 7.171230 6.916956 7.071576 7.258474 40 H 6.736135 4.983949 4.569213 4.602234 4.848668 41 H 3.948649 3.818330 2.730516 3.871406 3.818504 42 H 5.324796 6.106887 5.431720 6.189878 6.117724 43 H 4.814287 5.054501 4.692529 5.107974 5.407124 44 H 2.744178 1.092174 2.190041 2.788543 4.211243 45 H 3.319270 1.092019 2.176828 2.760880 4.179362 46 H 6.028787 4.201588 2.775963 2.165497 1.092607 47 H 6.787721 4.706447 3.504835 2.171157 1.092267 48 H 5.785425 4.230646 2.806608 2.170622 1.093081 16 17 18 19 20 16 C 0.000000 17 C 2.430523 0.000000 18 C 2.227152 1.375113 0.000000 19 C 7.735071 6.604406 5.693033 0.000000 20 C 3.590834 2.531952 1.463690 4.229393 0.000000 21 C 4.723038 3.009325 2.498638 3.713976 1.404359 22 C 5.978010 4.390346 3.769182 2.450474 2.426085 23 C 6.327205 5.205810 4.269253 1.423784 2.805610 24 C 5.538770 4.950926 3.761440 2.450818 2.426241 25 C 4.154898 3.775501 2.485580 3.715497 1.403638 26 C 3.859975 6.231461 5.764250 10.341635 6.785802 27 C 4.886773 7.252990 6.593142 10.626373 7.430767 28 C 6.141216 8.540997 7.945375 11.973700 8.812802 29 C 6.582687 8.977373 8.572467 12.996006 9.587259 30 C 5.864040 8.180651 7.959189 12.773869 9.104246 31 C 4.514439 6.812795 6.596798 11.512721 7.763032 32 H 6.829932 8.076386 7.206394 9.166533 7.349013 33 H 5.675174 7.558818 7.200313 11.368228 8.097481 34 H 2.491805 4.257753 3.245845 7.157318 3.853572 35 H 2.112194 4.241811 4.321744 9.797664 5.691265 36 H 3.489597 1.080439 2.218115 6.597589 2.936194 37 H 4.832623 2.703568 2.725161 4.579906 2.163457 38 H 6.867604 5.047288 4.643262 2.672987 3.409513 39 H 6.179863 5.895408 4.631861 2.674199 3.409594 40 H 3.772984 4.056192 2.687987 4.590265 2.152438 41 H 4.917935 7.177786 6.339395 9.893561 6.994224 42 H 7.648766 10.044918 9.651542 14.023525 10.661861 43 H 6.503092 8.724631 8.647261 13.648741 9.864680 44 H 3.298632 4.998219 4.896034 9.794036 6.023165 45 H 2.559746 3.898328 3.487993 8.038222 4.410992 46 H 2.770127 4.820382 4.202151 8.589656 5.096282 47 H 2.705435 4.515970 4.413808 9.442245 5.591586 48 H 3.437254 5.717996 5.409429 10.251727 6.530383 21 22 23 24 25 21 C 0.000000 22 C 1.383483 0.000000 23 C 2.412890 1.404555 0.000000 24 C 2.788956 2.428023 1.403213 0.000000 25 C 2.414959 2.789442 2.413243 1.384950 0.000000 26 C 8.087193 9.134794 9.079818 7.945860 6.722441 27 C 8.790474 9.710031 9.459784 8.213178 7.111706 28 C 10.172274 11.095838 10.827822 9.563825 8.484125 29 C 10.906692 11.928296 11.788669 10.583029 9.424317 30 C 10.356961 11.474272 11.495168 10.385189 9.141640 31 C 8.994128 10.131858 10.208200 9.146609 7.873136 32 H 8.272224 8.739703 8.361462 7.444419 6.898477 33 H 9.191567 10.170311 10.188175 9.215253 8.128031 34 H 5.218145 6.101784 5.914371 4.753780 3.559226 35 H 6.802381 8.072376 8.401442 7.536371 6.159036 36 H 2.895603 4.223454 5.271351 5.299716 4.309190 37 H 1.085414 2.131557 3.391160 3.874277 3.403838 38 H 2.146314 1.084640 2.159388 3.410190 3.874063 39 H 3.873708 3.410547 2.158316 1.084763 2.147492 40 H 3.397151 3.873896 3.396744 2.142140 1.084479 41 H 8.373870 9.180291 8.797276 7.495865 6.494117 42 H 11.986423 12.999117 12.834059 11.609859 10.471441 43 H 11.067321 12.235933 12.342195 11.281632 10.007132 44 H 7.039613 8.195099 8.476129 7.657045 6.408118 45 H 5.434017 6.510596 6.738905 5.947193 4.747934 46 H 6.431764 7.423561 7.327076 6.191384 4.966402 47 H 6.754093 7.914567 8.103653 7.169868 5.867096 48 H 7.822756 8.929218 8.948296 7.848675 6.568317 26 27 28 29 30 26 C 0.000000 27 C 1.395935 0.000000 28 C 2.408770 1.386495 0.000000 29 C 2.828861 2.431652 1.386678 0.000000 30 C 2.446407 2.788931 2.382617 1.390814 0.000000 31 C 1.396182 2.380707 2.721891 2.395211 1.385581 32 H 5.513345 5.443724 6.200073 6.951631 7.006151 33 H 3.059843 3.585021 3.948224 3.892729 3.402608 34 H 3.192307 3.608282 4.994264 5.877841 5.634495 35 H 2.746720 4.027493 4.983596 5.040702 4.087286 36 H 7.279351 8.325483 9.606722 10.008163 9.163479 37 H 8.403302 9.242936 10.607124 11.226805 10.555051 38 H 10.126566 10.746970 12.133461 12.934688 12.433881 39 H 8.157742 8.242308 9.545099 10.659273 10.601936 40 H 5.872962 6.145614 7.502157 8.497056 8.308412 41 H 2.149216 1.082628 2.147446 3.406227 3.871428 42 H 3.912385 3.407397 2.148775 1.083735 2.163988 43 H 3.413219 3.872330 3.380246 2.163888 1.083938 44 H 2.769025 4.018759 4.955870 5.010729 4.073830 45 H 3.456843 4.465365 5.686995 6.119650 5.429715 46 H 3.347393 3.694365 4.800892 5.518022 5.291749 47 H 4.007647 4.733532 5.664325 5.999936 5.444791 48 H 2.663633 3.181992 3.948688 4.289603 3.913897 31 32 33 34 35 31 C 0.000000 32 H 6.332051 0.000000 33 H 2.943436 4.160503 0.000000 34 H 4.432012 5.007842 4.949455 0.000000 35 H 2.813853 7.119858 4.692141 3.508691 0.000000 36 H 7.799452 8.891286 8.468493 5.299170 5.182067 37 H 9.174141 8.811993 9.411261 5.771573 6.820369 38 H 11.077430 9.577622 11.053172 7.141064 8.944739 39 H 9.436208 7.390623 9.454553 5.005407 8.072882 40 H 7.094617 6.376042 7.465584 2.703524 5.611377 41 H 3.370149 5.126081 4.189449 3.171225 4.513829 42 H 3.389165 7.701052 4.652418 6.931788 6.048357 43 H 2.136600 7.789490 3.892732 6.555472 4.561415 44 H 2.830968 5.164496 2.705181 3.612141 2.552261 45 H 4.111754 4.609896 3.805297 2.498826 3.095550 46 H 4.291732 7.366029 6.198563 2.644716 3.059932 47 H 4.448576 8.572679 6.751342 3.905377 2.511824 48 H 3.109593 7.783272 5.641398 3.729284 2.475511 36 37 38 39 40 36 H 0.000000 37 H 2.230050 0.000000 38 H 4.669658 2.456038 0.000000 39 H 6.322504 4.959009 4.305580 0.000000 40 H 4.795653 4.300862 4.958527 2.472183 0.000000 41 H 8.254616 8.937091 10.239936 7.420020 5.477297 42 H 11.071064 12.309702 14.009939 11.647733 9.526498 43 H 9.654594 11.180490 13.162396 11.552847 9.220291 44 H 5.873157 7.091787 9.029721 8.151024 5.923774 45 H 4.798461 5.612201 7.370270 6.473085 4.360504 46 H 5.838797 6.849476 8.437448 6.436095 4.121105 47 H 5.415205 6.910761 8.825010 7.611416 5.251555 48 H 6.719655 8.089100 9.910345 8.127072 5.749562 41 42 43 44 45 41 H 0.000000 42 H 4.290536 0.000000 43 H 4.954919 2.522211 0.000000 44 H 4.503818 6.009050 4.546649 0.000000 45 H 4.535276 7.175343 6.085644 1.771739 0.000000 46 H 3.520184 6.482078 6.131329 4.746012 4.376787 47 H 4.894437 6.922051 6.033776 4.891133 4.847568 48 H 3.521384 5.194597 4.626536 4.426575 4.743362 46 47 48 46 H 0.000000 47 H 1.773470 0.000000 48 H 1.772189 1.769803 0.000000 Symmetry turned off 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 0.0716984 0.0647262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.1042135245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.002695 0.000282 0.002324 Rot= 1.000000 0.000088 -0.000101 -0.000036 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2344 78. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2193 1149. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1795.28487515 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000385 0.000008843 -0.000168447 2 9 -0.000416600 -0.000115654 0.000126394 3 9 -0.000533012 0.000180007 0.000287030 4 8 -0.000574679 0.000069000 0.000215582 5 7 -0.000478293 -0.000875185 0.000249796 6 7 -0.000060304 0.000181857 -0.000205838 7 7 -0.000452829 -0.000340567 0.000158628 8 7 -0.000165242 -0.000093639 -0.000097945 9 7 -0.000346696 0.000095915 -0.000154735 10 6 0.000210204 0.000125600 -0.000105663 11 6 0.000421808 0.000528317 0.000078374 12 6 0.000468735 0.000224658 -0.000001965 13 6 0.000322228 0.000017312 0.000217271 14 6 0.000360713 0.000006483 0.000031068 15 6 -0.000014091 -0.000023723 0.000044373 16 6 -0.000162567 0.000010458 0.000039942 17 6 0.000084723 0.000098821 0.000104555 18 6 0.000101344 -0.000110492 -0.000077116 19 6 0.000638382 -0.000174462 0.000246951 20 6 0.000083471 -0.000027217 0.000049635 21 6 0.000214766 -0.000088939 -0.000207970 22 6 0.000047094 0.000063929 -0.000393533 23 6 -0.000095586 -0.000036527 0.000089293 24 6 -0.000377183 0.000094494 0.000166432 25 6 -0.000108887 0.000045388 0.000078442 26 6 0.000071421 0.000006756 -0.000130834 27 6 -0.000071862 -0.000132252 -0.000006902 28 6 0.000563226 -0.000167553 -0.000394266 29 6 -0.000002790 -0.000009998 0.000020584 30 6 0.000020115 -0.000051897 0.000052600 31 6 0.000291667 0.000037441 -0.000139904 32 1 0.000041452 0.000014785 0.000013336 33 1 -0.000045226 -0.000026966 -0.000141370 34 1 0.000143697 0.000117935 -0.000132269 35 1 -0.000162282 0.000252998 -0.000155145 36 1 0.000023987 -0.000004878 0.000018944 37 1 -0.000106904 0.000074879 0.000005167 38 1 0.000083474 -0.000050273 0.000061396 39 1 0.000050201 -0.000024164 0.000071844 40 1 -0.000061227 0.000041653 -0.000027811 41 1 -0.000044219 0.000083960 0.000063541 42 1 0.000051802 -0.000025286 0.000000417 43 1 -0.000069593 0.000014749 0.000027682 44 1 -0.000014396 0.000042955 -0.000134687 45 1 0.000028896 -0.000057747 0.000147549 46 1 0.000016525 0.000081030 -0.000006735 47 1 -0.000031674 -0.000079170 0.000012120 48 1 0.000056598 -0.000003636 0.000004188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875185 RMS 0.000201270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000626880 RMS 0.000121077 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= -5.51D-05 DEPred=-5.88D-05 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 7.23D-02 DXNew= 7.1352D-01 2.1698D-01 Trust test= 9.37D-01 RLast= 7.23D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00238 0.00384 0.00634 0.00667 0.00792 Eigenvalues --- 0.01072 0.01223 0.01297 0.01510 0.01569 Eigenvalues --- 0.01684 0.01733 0.01779 0.01805 0.01903 Eigenvalues --- 0.02030 0.02049 0.02056 0.02124 0.02133 Eigenvalues --- 0.02155 0.02173 0.02174 0.02177 0.02190 Eigenvalues --- 0.02201 0.02209 0.02217 0.02230 0.02236 Eigenvalues --- 0.02245 0.02254 0.02257 0.02320 0.02429 Eigenvalues --- 0.02469 0.02511 0.02675 0.04242 0.04502 Eigenvalues --- 0.04965 0.05339 0.05370 0.05595 0.05624 Eigenvalues --- 0.05892 0.06748 0.07327 0.09539 0.12566 Eigenvalues --- 0.15640 0.15821 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16011 0.16074 0.16434 Eigenvalues --- 0.17358 0.18850 0.20628 0.21816 0.21991 Eigenvalues --- 0.22385 0.22845 0.23246 0.23510 0.23667 Eigenvalues --- 0.23785 0.23977 0.24577 0.24903 0.24957 Eigenvalues --- 0.24987 0.24996 0.24999 0.25000 0.25219 Eigenvalues --- 0.26554 0.27499 0.28552 0.29526 0.29692 Eigenvalues --- 0.30088 0.32090 0.33379 0.34160 0.34437 Eigenvalues --- 0.34489 0.34506 0.34581 0.34811 0.35226 Eigenvalues --- 0.35388 0.35394 0.35428 0.35483 0.35531 Eigenvalues --- 0.35596 0.35673 0.35775 0.35933 0.36329 Eigenvalues --- 0.37091 0.38615 0.41419 0.41613 0.42273 Eigenvalues --- 0.43030 0.43095 0.44109 0.45069 0.45153 Eigenvalues --- 0.46410 0.46665 0.46692 0.46932 0.47164 Eigenvalues --- 0.47640 0.48004 0.48419 0.48736 0.51103 Eigenvalues --- 0.52274 0.52908 0.53521 0.55439 0.58231 Eigenvalues --- 0.62197 0.63693 1.22168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-3.80639835D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61572 0.39796 0.03856 -0.13083 0.07859 Iteration 1 RMS(Cart)= 0.01563166 RMS(Int)= 0.00004937 Iteration 2 RMS(Cart)= 0.00009024 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00010 -0.00016 -0.00065 -0.00080 3.29518 R2 3.23582 0.00018 -0.00030 0.00111 0.00081 3.23663 R3 2.56866 0.00037 -0.00032 0.00115 0.00083 2.56949 R4 2.54677 -0.00063 0.00069 -0.00188 -0.00119 2.54557 R5 2.66377 -0.00044 0.00049 -0.00140 -0.00091 2.66286 R6 1.84082 -0.00019 0.00031 -0.00058 -0.00027 1.84055 R7 2.56868 -0.00004 0.00016 -0.00070 -0.00054 2.56815 R8 2.54968 0.00028 -0.00040 0.00122 0.00082 2.55051 R9 2.73510 -0.00052 0.00086 -0.00261 -0.00175 2.73335 R10 2.50560 0.00006 -0.00000 0.00013 0.00012 2.50573 R11 2.56895 -0.00017 0.00013 -0.00056 -0.00043 2.56852 R12 2.50080 -0.00038 0.00060 -0.00191 -0.00131 2.49950 R13 2.46930 -0.00013 0.00024 -0.00046 -0.00022 2.46909 R14 2.60638 -0.00014 0.00026 -0.00078 -0.00053 2.60585 R15 2.20955 -0.00037 0.00014 -0.00054 -0.00040 2.20915 R16 2.04344 0.00005 0.00002 -0.00003 -0.00001 2.04344 R17 2.04458 0.00011 -0.00016 0.00059 0.00043 2.04500 R18 2.92955 -0.00012 0.00056 -0.00183 -0.00127 2.92828 R19 2.06391 0.00006 -0.00032 0.00095 0.00063 2.06454 R20 2.06362 0.00016 -0.00033 0.00110 0.00077 2.06438 R21 2.95299 -0.00022 0.00070 -0.00228 -0.00158 2.95141 R22 2.87224 0.00002 -0.00024 0.00014 -0.00009 2.87215 R23 2.88892 -0.00001 -0.00003 0.00009 0.00006 2.88898 R24 2.83547 -0.00015 0.00067 -0.00181 -0.00115 2.83432 R25 2.06711 0.00031 -0.00017 0.00112 0.00095 2.06806 R26 2.06473 -0.00003 0.00002 -0.00011 -0.00008 2.06464 R27 2.06408 0.00007 -0.00012 0.00051 0.00038 2.06447 R28 2.06562 -0.00000 0.00004 -0.00017 -0.00013 2.06549 R29 2.59859 0.00002 -0.00011 0.00030 0.00019 2.59878 R30 2.04173 0.00000 0.00001 -0.00005 -0.00005 2.04169 R31 2.76597 -0.00001 0.00001 0.00005 0.00005 2.76603 R32 2.69056 0.00028 -0.00036 0.00143 0.00107 2.69163 R33 2.65385 -0.00023 0.00027 -0.00105 -0.00079 2.65307 R34 2.65249 -0.00026 0.00036 -0.00142 -0.00106 2.65143 R35 2.61440 0.00002 -0.00007 0.00031 0.00025 2.61465 R36 2.05114 0.00012 -0.00017 0.00063 0.00046 2.05159 R37 2.65422 -0.00019 0.00026 -0.00106 -0.00080 2.65342 R38 2.04967 0.00005 -0.00006 0.00020 0.00014 2.04981 R39 2.65169 -0.00019 0.00021 -0.00086 -0.00065 2.65104 R40 2.61718 0.00004 -0.00009 0.00042 0.00033 2.61750 R41 2.04991 0.00003 -0.00002 0.00003 0.00001 2.04992 R42 2.04937 0.00002 -0.00006 0.00015 0.00009 2.04946 R43 2.63794 -0.00006 0.00004 -0.00032 -0.00028 2.63766 R44 2.63840 -0.00003 -0.00004 0.00002 -0.00002 2.63838 R45 2.62010 0.00006 -0.00006 0.00011 0.00005 2.62014 R46 2.04587 -0.00006 0.00006 -0.00025 -0.00019 2.04568 R47 2.62044 -0.00001 0.00000 -0.00016 -0.00016 2.62028 R48 2.62826 0.00007 -0.00004 0.00033 0.00029 2.62855 R49 2.04796 -0.00000 -0.00000 -0.00004 -0.00004 2.04792 R50 2.61837 -0.00008 0.00007 -0.00030 -0.00023 2.61814 R51 2.04835 0.00005 -0.00007 0.00026 0.00019 2.04854 A1 1.55963 -0.00008 0.00040 -0.00106 -0.00066 1.55897 A2 1.85645 0.00016 -0.00143 0.00395 0.00252 1.85897 A3 1.91461 -0.00018 -0.00008 0.00032 0.00024 1.91485 A4 2.10536 0.00028 0.00029 0.00084 0.00113 2.10649 A5 2.25970 -0.00009 -0.00015 -0.00101 -0.00116 2.25853 A6 1.77550 0.00012 0.00035 -0.00133 -0.00099 1.77451 A7 1.77880 0.00021 0.00006 -0.00052 -0.00046 1.77834 A8 1.95482 0.00009 0.00004 0.00027 0.00031 1.95513 A9 2.02315 -0.00015 -0.00033 0.00138 0.00105 2.02420 A10 2.11385 0.00009 0.00014 -0.00065 -0.00052 2.11334 A11 2.14616 0.00007 0.00018 -0.00071 -0.00053 2.14562 A12 1.93265 0.00000 0.00000 0.00016 0.00016 1.93282 A13 2.14082 -0.00000 -0.00007 0.00044 0.00038 2.14120 A14 2.20958 -0.00000 0.00004 -0.00054 -0.00050 2.20908 A15 1.95868 -0.00000 0.00040 -0.00011 0.00029 1.95896 A16 1.89967 -0.00003 -0.00023 -0.00083 -0.00106 1.89861 A17 1.86265 0.00001 -0.00018 0.00063 0.00045 1.86310 A18 1.93308 -0.00002 0.00058 -0.00111 -0.00053 1.93255 A19 1.91508 -0.00002 -0.00021 -0.00027 -0.00048 1.91460 A20 1.89228 0.00005 -0.00042 0.00184 0.00142 1.89370 A21 1.91485 -0.00020 0.00001 -0.00104 -0.00103 1.91381 A22 1.92838 0.00013 0.00127 -0.00151 -0.00024 1.92815 A23 1.86428 0.00010 -0.00065 0.00173 0.00107 1.86536 A24 1.91039 0.00010 0.00040 -0.00083 -0.00043 1.90997 A25 1.91307 0.00024 0.00025 0.00152 0.00177 1.91484 A26 1.93241 -0.00037 -0.00130 0.00020 -0.00110 1.93131 A27 1.93802 0.00003 0.00008 -0.00001 0.00007 1.93809 A28 1.93207 0.00007 0.00218 -0.00405 -0.00186 1.93021 A29 1.88233 -0.00011 -0.00092 0.00062 -0.00030 1.88203 A30 1.92247 -0.00014 0.00033 -0.00184 -0.00151 1.92097 A31 1.90284 0.00007 -0.00103 0.00276 0.00173 1.90457 A32 1.88464 0.00009 -0.00075 0.00277 0.00202 1.88666 A33 1.92494 -0.00010 0.00035 -0.00120 -0.00085 1.92410 A34 1.93314 0.00008 -0.00034 0.00127 0.00093 1.93407 A35 1.93155 0.00001 -0.00003 0.00005 0.00002 1.93157 A36 1.89413 0.00002 -0.00006 0.00006 0.00000 1.89413 A37 1.89109 -0.00000 0.00024 -0.00091 -0.00067 1.89042 A38 1.88779 0.00001 -0.00016 0.00072 0.00056 1.88835 A39 1.98645 0.00006 -0.00035 0.00093 0.00059 1.98704 A40 2.13308 0.00027 -0.00029 0.00200 0.00171 2.13479 A41 2.16358 -0.00033 0.00059 -0.00286 -0.00227 2.16131 A42 1.93257 0.00000 -0.00018 0.00068 0.00050 1.93307 A43 2.10260 0.00003 -0.00008 -0.00007 -0.00015 2.10245 A44 2.24791 -0.00003 0.00024 -0.00060 -0.00036 2.24755 A45 1.99126 -0.00007 0.00009 -0.00082 -0.00073 1.99054 A46 2.08927 0.00001 0.00019 -0.00018 0.00001 2.08928 A47 2.20260 0.00006 -0.00029 0.00101 0.00073 2.20333 A48 2.11503 0.00006 -0.00032 0.00099 0.00067 2.11570 A49 2.09750 0.00002 0.00011 -0.00004 0.00006 2.09756 A50 2.07065 -0.00009 0.00021 -0.00094 -0.00073 2.06993 A51 2.11134 0.00004 -0.00013 0.00050 0.00037 2.11171 A52 2.09663 -0.00007 0.00027 -0.00088 -0.00062 2.09601 A53 2.07517 0.00003 -0.00014 0.00038 0.00024 2.07541 A54 2.09204 0.00013 -0.00029 0.00115 0.00086 2.09290 A55 2.10041 0.00004 -0.00027 0.00088 0.00061 2.10102 A56 2.09072 -0.00017 0.00056 -0.00202 -0.00147 2.08926 A57 2.09587 0.00017 -0.00019 0.00107 0.00088 2.09675 A58 2.09800 0.00010 -0.00042 0.00126 0.00084 2.09885 A59 2.08931 -0.00027 0.00061 -0.00234 -0.00173 2.08759 A60 2.09240 0.00018 -0.00047 0.00172 0.00125 2.09364 A61 2.09078 -0.00018 0.00056 -0.00203 -0.00146 2.08932 A62 2.10001 -0.00000 -0.00009 0.00031 0.00022 2.10022 A63 2.11063 -0.00001 0.00006 -0.00008 -0.00002 2.11060 A64 2.08097 -0.00008 0.00040 -0.00121 -0.00081 2.08016 A65 2.09157 0.00008 -0.00046 0.00129 0.00084 2.09240 A66 2.10409 0.00007 0.00015 -0.00027 -0.00012 2.10397 A67 2.13643 -0.00014 -0.00003 -0.00024 -0.00027 2.13616 A68 2.04208 0.00008 -0.00006 0.00052 0.00046 2.04254 A69 2.09312 -0.00002 -0.00007 -0.00011 -0.00018 2.09293 A70 2.08949 -0.00006 0.00021 -0.00059 -0.00037 2.08911 A71 2.10056 0.00008 -0.00014 0.00069 0.00055 2.10111 A72 2.06950 0.00011 -0.00026 0.00069 0.00043 2.06993 A73 2.07515 -0.00006 0.00008 -0.00043 -0.00035 2.07480 A74 2.13853 -0.00005 0.00018 -0.00026 -0.00008 2.13845 A75 2.06207 0.00004 -0.00012 0.00023 0.00011 2.06218 A76 2.10097 -0.00008 0.00031 -0.00077 -0.00046 2.10051 A77 2.12015 0.00004 -0.00019 0.00054 0.00035 2.12050 A78 2.08119 -0.00001 -0.00001 0.00002 0.00001 2.08120 A79 2.11969 0.00006 -0.00020 0.00062 0.00043 2.12012 A80 2.08230 -0.00005 0.00021 -0.00064 -0.00043 2.08186 A81 2.08073 -0.00000 -0.00020 0.00043 0.00023 2.08095 A82 2.05294 0.00003 0.00012 0.00004 0.00015 2.05309 A83 2.14938 -0.00003 0.00009 -0.00041 -0.00032 2.14906 A84 3.14375 -0.00026 -0.00249 -0.00626 -0.00875 3.13500 A85 3.14049 0.00013 0.00266 -0.00005 0.00261 3.14310 D1 -0.00112 0.00007 0.00223 -0.00220 0.00002 -0.00110 D2 3.12727 0.00005 -0.00130 0.00350 0.00220 3.12947 D3 0.00577 -0.00007 -0.00178 0.00117 -0.00061 0.00515 D4 -3.12146 -0.00002 -0.00090 0.00070 -0.00020 -3.12166 D5 1.21746 -0.00011 0.00399 -0.00373 0.00026 1.21772 D6 -0.89041 -0.00018 0.00266 -0.00105 0.00161 -0.88879 D7 -2.99344 0.00013 0.00391 -0.00149 0.00243 -2.99102 D8 0.00980 -0.00003 -0.00065 0.00042 -0.00023 0.00956 D9 3.06952 -0.00000 -0.00001 0.00215 0.00214 3.07166 D10 -0.01194 0.00002 0.00027 0.00027 0.00055 -0.01139 D11 -3.13715 -0.00003 0.00142 -0.00364 -0.00222 -3.13937 D12 -3.06225 -0.00003 -0.00046 -0.00178 -0.00224 -3.06449 D13 0.09572 -0.00008 0.00068 -0.00569 -0.00501 0.09071 D14 -1.56659 0.00002 0.00031 0.00470 0.00502 -1.56157 D15 2.57064 0.00006 -0.00053 0.00678 0.00625 2.57689 D16 0.53181 0.00000 0.00017 0.00471 0.00489 0.53669 D17 1.47510 0.00005 0.00110 0.00691 0.00801 1.48312 D18 -0.67085 0.00009 0.00026 0.00899 0.00925 -0.66160 D19 -2.70969 0.00004 0.00097 0.00692 0.00789 -2.70180 D20 -0.00496 0.00002 0.00086 -0.00102 -0.00017 -0.00513 D21 3.12911 0.00000 0.00005 0.00025 0.00030 3.12941 D22 -0.00181 -0.00001 -0.00071 0.00119 0.00048 -0.00133 D23 -3.13573 0.00001 0.00012 -0.00011 0.00000 -3.13573 D24 0.00814 -0.00001 0.00023 -0.00083 -0.00060 0.00754 D25 3.13255 0.00005 -0.00097 0.00328 0.00231 3.13486 D26 -0.00388 -0.00004 -0.00201 0.00259 0.00058 -0.00330 D27 -3.13201 -0.00003 0.00160 -0.00327 -0.00167 -3.13368 D28 0.00855 -0.00002 0.00060 -0.00169 -0.00109 0.00746 D29 3.13980 0.00000 0.00052 -0.00072 -0.00020 3.13961 D30 0.98045 0.00005 -0.00077 0.00578 0.00500 0.98545 D31 3.09916 0.00014 0.00106 0.00272 0.00378 3.10294 D32 -1.06147 -0.00010 -0.00014 0.00341 0.00327 -1.05820 D33 3.10745 -0.00000 -0.00037 0.00383 0.00346 3.11091 D34 -1.05702 0.00009 0.00146 0.00078 0.00224 -1.05478 D35 1.06554 -0.00015 0.00027 0.00146 0.00173 1.06726 D36 -1.08724 0.00004 -0.00067 0.00524 0.00457 -1.08267 D37 1.03147 0.00013 0.00117 0.00218 0.00335 1.03482 D38 -3.12916 -0.00011 -0.00003 0.00287 0.00284 -3.12632 D39 -1.02014 -0.00001 -0.00317 0.00194 -0.00122 -1.02137 D40 1.12097 -0.00012 -0.00116 -0.00324 -0.00440 1.11657 D41 -3.10394 -0.00003 -0.00139 -0.00181 -0.00319 -3.10713 D42 -3.13066 0.00010 -0.00425 0.00474 0.00049 -3.13017 D43 -0.98955 -0.00001 -0.00224 -0.00045 -0.00269 -0.99223 D44 1.06872 0.00007 -0.00247 0.00099 -0.00148 1.06725 D45 1.04166 -0.00003 -0.00399 0.00326 -0.00073 1.04092 D46 -3.10041 -0.00014 -0.00198 -0.00193 -0.00391 -3.10432 D47 -1.04214 -0.00006 -0.00221 -0.00049 -0.00270 -1.04484 D48 -0.02293 -0.00008 -0.00540 -0.00616 -0.01155 -0.03448 D49 -3.12656 -0.00016 -0.00737 -0.00650 -0.01386 -3.14042 D50 2.05051 -0.00013 -0.00562 -0.00559 -0.01121 2.03930 D51 -1.05312 -0.00021 -0.00759 -0.00593 -0.01352 -1.06663 D52 -2.12339 -0.00008 -0.00579 -0.00550 -0.01130 -2.13469 D53 1.05617 -0.00017 -0.00776 -0.00584 -0.01360 1.04256 D54 1.01948 0.00000 0.00300 -0.00796 -0.00496 1.01452 D55 3.11669 0.00001 0.00293 -0.00785 -0.00492 3.11177 D56 -1.07290 0.00006 0.00249 -0.00608 -0.00360 -1.07649 D57 -1.12718 -0.00001 -0.00007 -0.00152 -0.00159 -1.12877 D58 0.97003 -0.00001 -0.00014 -0.00141 -0.00155 0.96848 D59 3.06363 0.00005 -0.00058 0.00036 -0.00023 3.06340 D60 3.09097 -0.00008 0.00127 -0.00548 -0.00421 3.08676 D61 -1.09501 -0.00007 0.00120 -0.00536 -0.00416 -1.09917 D62 0.99859 -0.00001 0.00076 -0.00360 -0.00284 0.99575 D63 2.32980 -0.00008 0.00062 -0.01096 -0.01034 2.31946 D64 -0.82635 -0.00009 -0.00328 -0.00463 -0.00791 -0.83426 D65 -1.80325 -0.00009 0.00245 -0.01502 -0.01257 -1.81582 D66 1.32379 -0.00011 -0.00145 -0.00868 -0.01014 1.31365 D67 0.27295 -0.00004 0.00094 -0.01107 -0.01013 0.26282 D68 -2.88321 -0.00005 -0.00296 -0.00474 -0.00770 -2.89090 D69 -0.00928 0.00007 0.00108 0.00000 0.00109 -0.00819 D70 -3.13974 0.00005 0.00116 -0.00103 0.00013 -3.13961 D71 3.11643 0.00001 0.00010 0.00052 0.00063 3.11706 D72 -0.01403 -0.00001 0.00019 -0.00051 -0.00033 -0.01436 D73 3.00356 0.00001 0.00030 0.00175 0.00205 3.00562 D74 -0.14047 0.00001 0.00021 0.00183 0.00204 -0.13843 D75 -0.14972 0.00003 0.00021 0.00284 0.00305 -0.14667 D76 2.98943 0.00002 0.00012 0.00292 0.00304 2.99247 D77 3.13459 -0.00001 0.00012 -0.00044 -0.00031 3.13428 D78 -0.01755 -0.00002 0.00047 -0.00141 -0.00094 -0.01849 D79 -0.00460 -0.00001 0.00021 -0.00051 -0.00030 -0.00490 D80 3.12644 -0.00001 0.00056 -0.00149 -0.00093 3.12551 D81 -3.13583 0.00001 -0.00014 0.00052 0.00037 -3.13546 D82 -0.00104 0.00001 -0.00027 0.00083 0.00056 -0.00049 D83 0.00339 0.00001 -0.00023 0.00059 0.00036 0.00375 D84 3.13817 0.00001 -0.00036 0.00091 0.00054 3.13872 D85 0.00262 0.00000 0.00002 -0.00004 -0.00002 0.00261 D86 3.13903 0.00000 0.00004 -0.00013 -0.00009 3.13894 D87 -3.12855 0.00001 -0.00032 0.00093 0.00061 -3.12794 D88 0.00786 0.00001 -0.00031 0.00085 0.00054 0.00839 D89 3.14056 0.00000 -0.00026 0.00054 0.00028 3.14084 D90 0.00063 0.00000 -0.00024 0.00053 0.00028 0.00092 D91 0.00412 0.00000 -0.00027 0.00061 0.00034 0.00447 D92 -3.13580 0.00000 -0.00025 0.00060 0.00035 -3.13545 D93 3.14143 -0.00000 0.00024 -0.00046 -0.00022 3.14122 D94 0.00197 -0.00001 0.00032 -0.00085 -0.00052 0.00144 D95 -0.00183 -0.00000 0.00022 -0.00045 -0.00022 -0.00205 D96 -3.14130 -0.00001 0.00031 -0.00084 -0.00053 3.14136 D97 -0.00022 -0.00000 0.00002 -0.00012 -0.00010 -0.00032 D98 -3.13496 -0.00000 0.00014 -0.00043 -0.00028 -3.13524 D99 3.13924 0.00000 -0.00007 0.00027 0.00020 3.13944 D100 0.00449 0.00000 0.00006 -0.00004 0.00003 0.00452 D101 -3.10575 -0.00003 -0.00051 -0.00112 -0.00163 -3.10738 D102 0.02930 -0.00007 -0.00030 -0.00297 -0.00326 0.02604 D103 -0.00013 0.00005 0.00135 -0.00081 0.00054 0.00041 D104 3.13492 0.00000 0.00157 -0.00266 -0.00109 3.13383 D105 -0.01818 -0.00011 0.00022 -0.00251 -0.00228 -0.02046 D106 3.10480 0.00005 0.00058 0.00192 0.00250 3.10730 D107 -3.12308 -0.00019 -0.00168 -0.00282 -0.00450 -3.12758 D108 -0.00010 -0.00003 -0.00132 0.00161 0.00028 0.00018 D109 3.14032 -0.00002 -0.00055 0.00051 -0.00004 3.14028 D110 0.00041 -0.00003 -0.00050 -0.00032 -0.00082 -0.00042 D111 0.00531 0.00003 -0.00076 0.00237 0.00161 0.00692 D112 -3.13460 0.00002 -0.00072 0.00154 0.00082 -3.13378 D113 -3.14035 -0.00002 -0.00043 -0.00011 -0.00054 -3.14088 D114 -0.00028 0.00001 0.00020 -0.00029 -0.00009 -0.00037 D115 -0.00043 -0.00002 -0.00047 0.00073 0.00025 -0.00018 D116 3.13963 0.00002 0.00015 0.00055 0.00070 3.14033 D117 0.00019 0.00003 0.00053 0.00003 0.00057 0.00076 D118 3.13842 0.00007 0.00061 0.00088 0.00149 3.13991 D119 -3.13985 -0.00000 -0.00010 0.00022 0.00012 -3.13974 D120 -0.00163 0.00003 -0.00003 0.00107 0.00104 -0.00059 D121 3.12332 0.00015 0.00073 0.00313 0.00386 3.12718 D122 0.00007 -0.00001 0.00038 -0.00123 -0.00085 -0.00078 D123 -0.01497 0.00012 0.00066 0.00230 0.00296 -0.01201 D124 -3.13823 -0.00004 0.00031 -0.00207 -0.00176 -3.13998 Item Value Threshold Converged? Maximum Force 0.000627 0.000002 NO RMS Force 0.000121 0.000001 NO Maximum Displacement 0.071760 0.000006 NO RMS Displacement 0.015643 0.000004 NO Predicted change in Energy=-1.905291D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.940268 8.034204 6.710364 2 9 0 -2.008218 10.804141 2.877757 3 9 0 2.364844 9.494392 -0.059934 4 8 0 1.114286 8.390762 4.431982 5 7 0 1.135144 11.189914 5.035731 6 7 0 2.219662 10.924727 5.810579 7 7 0 2.666413 12.608809 4.344696 8 7 0 -0.474659 7.350049 6.503380 9 7 0 3.678551 4.149662 12.055328 10 6 0 3.098305 11.806048 5.352902 11 6 0 1.425928 12.184148 4.170540 12 6 0 -0.061383 10.383896 5.139681 13 6 0 -0.034249 9.167374 4.180237 14 6 0 -1.326329 8.314444 4.385930 15 6 0 -1.329947 7.092986 3.466582 16 6 0 -1.450722 7.881937 5.816680 17 6 0 -2.171401 7.334560 8.071558 18 6 0 -0.859033 7.035407 7.789763 19 6 0 2.909967 4.643191 11.325711 20 6 0 0.105873 6.426658 8.706745 21 6 0 -0.197644 6.241729 10.064956 22 6 0 0.714774 5.657927 10.925802 23 6 0 1.966774 5.243874 10.443475 24 6 0 2.283024 5.427280 9.089079 25 6 0 1.360983 6.011688 8.236509 26 6 0 0.066101 9.650402 2.742654 27 6 0 1.180367 9.333700 1.963979 28 6 0 1.277305 9.815150 0.667349 29 6 0 0.299435 10.613261 0.093392 30 6 0 -0.816733 10.935922 0.858148 31 6 0 -0.911612 10.454552 2.153826 32 1 0 4.092484 11.873009 5.772926 33 1 0 0.708748 12.564351 3.454867 34 1 0 0.979904 7.971376 5.300710 35 1 0 -2.186865 8.946470 4.145795 36 1 0 -2.721182 7.170760 8.987092 37 1 0 -1.155852 6.567488 10.457856 38 1 0 0.470807 5.522082 11.973955 39 1 0 3.249881 5.108196 8.714783 40 1 0 1.604414 6.147539 7.188424 41 1 0 1.968180 8.718820 2.380075 42 1 0 0.411917 10.971297 -0.923263 43 1 0 -1.612662 11.557291 0.463762 44 1 0 -0.929680 11.015695 4.938520 45 1 0 -0.117828 10.036140 6.173738 46 1 0 -0.447073 6.476957 3.652958 47 1 0 -2.220569 6.483099 3.634863 48 1 0 -1.319520 7.399641 2.417520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.819767 0.000000 3 F 8.724294 5.428549 0.000000 4 O 4.664501 4.241467 4.791577 0.000000 5 N 5.419584 3.832284 5.509334 2.863599 0.000000 6 N 5.982443 5.146937 6.043994 3.089234 1.359004 7 N 7.613033 5.221198 5.402898 4.495402 2.198994 8 N 2.567127 5.237146 7.465794 2.810430 4.414751 9 N 9.352383 12.682635 13.306824 9.092733 10.262008 10 C 7.248026 5.762528 5.931317 4.055688 2.081878 11 C 6.537309 3.920339 5.100320 3.815134 1.349671 12 C 4.034362 3.013814 5.806359 2.419839 1.446426 13 C 4.016288 2.876111 4.882790 1.409125 2.487975 14 C 2.843647 2.989673 5.897690 2.442242 3.840497 15 C 3.741811 3.818303 5.643983 2.930954 5.032268 16 C 1.743733 4.181787 7.189795 2.958979 4.270749 17 C 1.712748 6.248215 9.558429 5.015756 5.917198 18 C 2.548380 6.296967 8.835029 4.123793 5.368553 19 C 8.186919 11.554816 12.388068 8.049364 9.250590 20 C 3.981044 7.590049 9.558693 4.811257 6.101176 21 C 4.689161 8.703425 10.938901 6.170080 7.180108 22 C 6.064316 9.933238 11.752770 7.056748 8.091509 23 C 6.767653 10.195941 11.337856 6.838690 8.080266 24 C 6.303739 9.268544 10.012619 5.642404 7.138291 25 C 4.992039 7.939480 9.053614 4.493915 6.091798 26 C 5.233839 2.377428 3.628094 2.353553 2.961614 27 C 6.418450 3.628258 2.350539 2.642828 3.589323 28 C 7.581406 4.081502 1.347059 4.028389 4.581806 29 C 7.805865 3.621378 2.353995 4.942352 5.045558 30 C 6.868611 2.348579 3.611553 4.793638 4.618067 31 C 5.543967 1.359717 4.069129 3.681506 3.610450 32 H 8.066896 6.836888 6.531831 4.774289 3.123448 33 H 6.666020 3.288358 4.951882 4.305585 2.137762 34 H 4.166392 4.777461 5.742312 0.973977 3.233156 35 H 2.824335 2.256275 6.221449 3.359808 4.106187 36 H 2.444795 7.143791 10.635583 6.078507 6.829210 37 H 4.402169 8.725460 11.471093 6.692459 7.484311 38 H 6.756595 10.806781 12.813318 8.094735 8.983574 39 H 7.134225 9.703724 9.849755 5.803308 7.415849 40 H 4.943903 7.301842 8.019874 3.587513 5.502713 41 H 6.581259 4.517520 2.590849 2.246571 3.721930 42 H 8.839453 4.509184 2.596249 5.985911 6.006702 43 H 7.293472 2.559506 4.511138 5.762806 5.346804 44 H 4.008889 2.335539 6.176795 3.365212 2.074440 45 H 3.501697 3.876453 6.731702 2.694269 2.048461 46 H 4.241318 4.665043 5.549537 2.589858 5.160178 47 H 3.518892 4.392005 6.614032 3.923753 5.947887 48 H 4.632279 3.503819 4.909205 3.311161 5.219825 6 7 8 9 10 6 N 0.000000 7 N 2.276956 0.000000 8 N 4.529643 6.494675 0.000000 9 N 9.328813 11.490667 7.636476 0.000000 10 C 1.325974 1.359203 5.826285 10.192127 0.000000 11 C 2.214922 1.322676 5.694110 11.480294 2.082734 12 C 2.438395 3.608755 3.351821 10.033890 3.471542 13 C 3.290353 4.377682 2.982218 10.048850 4.260357 14 C 4.627878 5.863895 2.477699 10.060512 5.718717 15 C 5.725058 6.867771 3.165397 10.368933 6.736510 16 C 4.767634 6.439011 1.306584 8.897194 6.025561 17 C 6.105961 8.069178 2.310488 7.761181 7.426647 18 C 5.340632 7.440435 1.378958 6.863835 6.660168 19 C 8.387544 10.594572 6.483645 1.169031 9.328260 20 C 5.752261 7.987667 2.458554 5.400162 7.010046 21 C 6.773002 9.025735 3.740312 4.833551 8.001773 22 C 7.494623 9.769064 4.882196 3.512075 8.633529 23 C 7.334833 9.587850 5.091259 2.593367 8.381911 24 C 6.401133 8.615713 4.241190 3.518300 7.437229 25 C 5.546208 7.769965 2.857364 4.839591 6.701350 26 C 3.959027 4.252098 4.441520 11.403238 4.544719 27 C 4.290436 4.313060 5.223040 11.616820 4.612569 28 C 5.345279 4.822554 6.573078 12.944103 5.406859 29 C 6.039082 5.259124 7.234343 14.010155 6.076089 30 C 5.809165 5.204506 6.696577 13.843329 6.023907 31 C 4.837126 4.716248 5.361668 12.604007 5.304721 32 H 2.099551 2.148236 6.469121 9.964437 1.081340 33 H 3.243549 2.150866 6.154904 12.393331 3.144446 34 H 3.243339 5.026336 1.987012 8.216633 4.381216 35 H 5.109060 6.083305 3.322412 10.953228 6.129218 36 H 6.970972 8.952675 3.353780 7.713475 8.280076 37 H 7.209494 9.406274 4.088313 5.636422 8.461732 38 H 8.380589 10.641803 5.844874 3.489954 9.498964 39 H 6.582385 8.700419 4.877336 3.501684 7.495762 40 H 5.009842 7.138812 2.497571 5.655114 6.133480 41 H 4.086274 4.413534 4.984239 10.835733 4.432365 42 H 6.972428 5.959496 8.309902 15.021632 6.877772 43 H 6.608730 5.871782 7.448015 14.738871 6.794026 44 H 3.269116 3.977753 4.011583 10.909957 4.125655 45 H 2.526922 4.209040 2.729666 9.146377 3.761629 46 H 5.616891 6.911722 2.981267 9.645564 6.622592 47 H 6.646613 7.868340 3.468169 10.542712 7.718541 48 H 6.038617 6.836454 4.172589 11.332715 6.895656 11 12 13 14 15 11 C 0.000000 12 C 2.528286 0.000000 13 C 3.351587 1.549580 0.000000 14 C 4.753516 2.539855 1.561816 0.000000 15 C 5.831837 3.903666 2.547787 1.528782 0.000000 16 C 5.430829 2.940815 2.517279 1.499860 2.481933 17 C 7.188686 4.727211 4.803021 3.906171 4.687452 18 C 6.695472 4.344141 4.272497 3.666113 4.349134 19 C 10.500708 8.947155 8.955135 8.921035 9.259821 20 C 7.447710 5.330258 5.293433 4.927919 5.474019 21 C 8.525987 6.436959 6.573889 6.149911 6.748724 22 C 9.419705 7.511085 7.640674 7.348000 7.866399 23 C 9.370679 7.659209 7.656768 7.547634 7.935025 24 C 8.401303 6.757369 6.592025 6.594146 6.887714 25 C 7.391588 5.543435 5.325258 5.229846 5.582339 26 C 3.210585 2.509981 1.519878 2.534561 3.002231 27 C 3.613069 3.567904 2.532736 3.631564 3.685144 28 C 4.231617 4.702904 3.805281 4.781095 4.695065 29 C 4.512184 5.064369 4.347900 5.133571 5.140586 30 C 4.190411 4.382558 3.843998 4.424600 4.672844 31 C 3.538747 3.105352 2.555960 3.119990 3.632968 32 H 3.126494 4.457922 5.185272 6.629531 7.587529 33 H 1.082169 2.861134 3.552135 4.803137 5.838857 34 H 4.384480 2.632577 1.927272 2.504642 3.077500 35 H 4.851334 2.751668 2.164195 1.094369 2.151986 36 H 8.095168 5.674623 5.857639 4.942097 5.693648 37 H 8.817187 6.636702 6.886647 6.320538 7.013157 38 H 10.304788 8.404032 8.618891 8.282820 8.836620 39 H 8.605001 7.181841 6.915529 7.068288 7.242777 40 H 6.751305 4.991889 4.566597 4.597685 4.832851 41 H 3.938058 3.808810 2.729744 3.878243 3.834250 42 H 5.333485 6.109693 5.431290 6.186105 6.111147 43 H 4.833858 5.064341 4.692044 5.097200 5.387660 44 H 2.739335 1.092509 2.189311 2.785578 4.208855 45 H 3.318120 1.092425 2.176186 2.760610 4.178526 46 H 6.028934 4.198009 2.772506 2.164879 1.092563 47 H 6.788656 4.705612 3.504677 2.172002 1.092469 48 H 5.788097 4.230703 2.807841 2.170611 1.093013 16 17 18 19 20 16 C 0.000000 17 C 2.429707 0.000000 18 C 2.227054 1.375213 0.000000 19 C 7.736570 6.607063 5.694821 0.000000 20 C 3.590724 2.532533 1.463719 4.231156 0.000000 21 C 4.723170 3.010586 2.498772 3.715115 1.403943 22 C 5.978187 4.391789 3.769490 2.451222 2.426092 23 C 6.328182 5.207826 4.270476 1.424350 2.806807 24 C 5.538484 4.951259 3.761225 2.451607 2.425886 25 C 4.154406 3.775571 2.485167 3.716895 1.403077 26 C 3.857182 6.226295 5.759112 10.335792 6.779711 27 C 4.886057 7.247995 6.586430 10.612937 7.420938 28 C 6.139629 8.536346 7.938494 11.958905 8.802614 29 C 6.578693 8.972516 8.566050 12.985438 9.578881 30 C 5.857969 8.175465 7.953810 12.769363 9.098634 31 C 4.508379 6.807420 6.592200 11.510858 7.758863 32 H 6.830644 8.069540 7.210239 9.192499 7.359559 33 H 5.671550 7.547172 7.198506 11.381579 8.100430 34 H 2.486397 4.244273 3.233127 7.148608 3.840724 35 H 2.113527 4.243832 4.323634 9.800363 5.692835 36 H 3.488747 1.080413 2.217999 6.600575 2.936754 37 H 4.832726 2.704470 2.725026 4.581154 2.162908 38 H 6.868277 5.049261 4.643930 2.672484 3.409706 39 H 6.179669 5.895823 4.631736 2.673709 3.409281 40 H 3.771429 4.055332 2.686724 4.591805 2.151472 41 H 4.919301 7.172537 6.331804 9.875329 6.982045 42 H 7.644632 10.040229 9.644862 14.011515 10.652908 43 H 6.495243 8.719072 8.642088 13.647011 9.860199 44 H 3.295921 4.990847 4.896660 9.805504 6.027533 45 H 2.558259 3.888112 3.487882 8.049488 4.415260 46 H 2.768207 4.820043 4.194608 8.573422 5.084196 47 H 2.703652 4.517928 4.407042 9.426389 5.580278 48 H 3.435711 5.718224 5.404231 10.239260 6.521717 21 22 23 24 25 21 C 0.000000 22 C 1.383614 0.000000 23 C 2.413234 1.404131 0.000000 24 C 2.787360 2.426141 1.402868 0.000000 25 C 2.413598 2.788374 2.413963 1.385124 0.000000 26 C 8.081133 9.128227 9.073736 7.938930 6.715608 27 C 8.779808 9.697544 9.447061 8.200184 7.100213 28 C 10.161683 11.083086 10.814091 9.549367 8.471452 29 C 10.899057 11.919267 11.778563 10.571254 9.413379 30 C 10.352972 11.469978 11.490249 10.377950 9.134043 31 C 8.991307 10.129180 10.205614 9.142040 7.867831 32 H 8.278770 8.751474 8.383204 7.471174 6.919929 33 H 9.191864 10.174164 10.198660 9.228244 8.137992 34 H 5.203492 6.088021 5.904338 4.745765 3.550284 35 H 6.805078 8.074808 8.403732 7.536622 6.159068 36 H 2.897090 4.225287 5.273602 5.300208 4.309397 37 H 1.085657 2.132021 3.391601 3.872918 3.402610 38 H 2.146857 1.084711 2.158168 3.408171 3.873065 39 H 3.872118 3.408457 2.157116 1.084769 2.147785 40 H 3.395691 3.872876 3.397539 2.142843 1.084526 41 H 8.359675 9.163490 8.780300 7.479579 6.480361 42 H 11.978369 12.989379 12.822780 11.596730 10.459439 43 H 11.065279 12.234122 12.339622 11.276059 10.000594 44 H 7.043222 8.201064 8.485747 7.666746 6.415915 45 H 5.435577 6.514912 6.748484 5.958598 4.757953 46 H 6.421157 7.410463 7.311516 6.173060 4.949190 47 H 6.745115 7.902843 8.088678 7.151614 5.850204 48 H 7.815538 8.919797 8.936611 7.834426 6.555314 26 27 28 29 30 26 C 0.000000 27 C 1.395788 0.000000 28 C 2.408537 1.386520 0.000000 29 C 2.828451 2.431545 1.386592 0.000000 30 C 2.446083 2.788975 2.382756 1.390967 0.000000 31 C 1.396173 2.380909 2.722096 2.395248 1.385461 32 H 5.507658 5.425550 6.182793 6.944875 7.009535 33 H 3.067792 3.589189 3.956212 3.908171 3.423715 34 H 3.193402 3.609694 4.995596 5.878669 5.634962 35 H 2.745938 4.030945 4.985445 5.038039 4.079681 36 H 7.273966 8.320127 9.602022 10.003641 9.158772 37 H 8.397729 9.233406 10.598187 11.220884 10.552375 38 H 10.120460 10.734595 12.121064 12.926610 12.430953 39 H 8.150731 8.228677 9.529305 10.646091 10.593699 40 H 5.865264 6.134025 7.488844 8.484405 8.298371 41 H 2.148771 1.082526 2.147714 3.406249 3.871374 42 H 3.911944 3.407111 2.148399 1.083711 2.164314 43 H 3.412891 3.872469 3.380594 2.164366 1.084041 44 H 2.770818 4.016129 4.955299 5.014772 4.082714 45 H 3.457594 4.461031 5.684676 6.121910 5.436320 46 H 3.341070 3.696240 4.799048 5.507884 5.275412 47 H 4.007081 4.741745 5.669552 5.995888 5.432176 48 H 2.663002 3.193073 3.954906 4.283683 3.897399 31 32 33 34 35 31 C 0.000000 32 H 6.336472 0.000000 33 H 2.961339 4.159450 0.000000 34 H 4.432480 5.013370 4.957427 0.000000 35 H 2.805088 7.116348 4.685191 3.508998 0.000000 36 H 7.794316 8.880769 8.453447 5.284737 5.184285 37 H 9.172013 8.811478 9.406432 5.755737 6.823831 38 H 11.075887 9.586635 11.055543 7.126739 8.948170 39 H 9.431209 7.424769 9.471976 5.000649 8.072559 40 H 7.087166 6.401183 7.477777 2.698121 5.609403 41 H 3.370038 5.096373 4.186819 3.172613 4.520397 42 H 3.389282 7.694063 4.668399 6.932530 6.045571 43 H 2.136311 7.799718 3.917885 6.555628 4.550106 44 H 2.840726 5.162688 2.698890 3.611866 2.547670 45 H 4.118841 4.611015 3.803596 2.496085 3.095294 46 H 4.276032 7.363370 6.199317 2.642847 3.060761 47 H 4.436133 8.571877 6.752402 3.902953 2.516026 48 H 3.093284 7.782002 5.644838 3.731892 2.476268 36 37 38 39 40 36 H 0.000000 37 H 2.230996 0.000000 38 H 4.672075 2.457122 0.000000 39 H 6.323126 4.957652 4.303110 0.000000 40 H 4.795099 4.299373 4.957577 2.473372 0.000000 41 H 8.248593 8.924032 10.222710 7.403235 5.464800 42 H 11.066866 12.303711 14.001273 11.632795 9.512631 43 H 9.649748 11.179836 13.162414 11.546190 9.210651 44 H 5.863783 7.092304 9.035402 8.162563 5.931496 45 H 4.785689 5.609163 7.373312 6.487141 4.372290 46 H 5.840028 6.842310 8.425751 6.415843 4.100809 47 H 5.419396 6.906083 8.815186 7.590900 5.231720 48 H 6.721334 8.084941 9.902320 8.110836 5.733993 41 42 43 44 45 41 H 0.000000 42 H 4.290413 0.000000 43 H 4.954958 2.523123 0.000000 44 H 4.496540 6.013514 4.558865 0.000000 45 H 4.525333 7.177922 6.095265 1.773245 0.000000 46 H 3.532651 6.471379 6.110594 4.741911 4.373844 47 H 4.911065 6.917399 6.014388 4.889821 4.846804 48 H 3.542683 5.188008 4.603168 4.425298 4.743876 46 47 48 46 H 0.000000 47 H 1.773599 0.000000 48 H 1.771670 1.770272 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367241 0.0717117 0.0647988 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7566248933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.004384 0.004525 -0.005527 Rot= 1.000000 -0.000174 0.000041 0.000164 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= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 971. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2405 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 971. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2221 1145. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1795.28487963 A.U. after 10 cycles NFock= 10 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 0.000165416 -0.000132242 0.000095236 2 9 0.000109356 0.000201789 0.000077407 3 9 -0.000109619 0.000047081 0.000078123 4 8 0.000104657 0.000163003 -0.000485673 5 7 -0.000455211 -0.000295758 -0.000129768 6 7 0.000002751 0.000509453 -0.000381283 7 7 -0.000079520 -0.000261035 0.000293141 8 7 -0.000073970 -0.000274693 0.000135684 9 7 0.000204669 -0.000031837 -0.000127541 10 6 0.000881283 -0.000007665 0.000262735 11 6 -0.000293229 0.000142187 -0.000137084 12 6 -0.000016394 0.000293648 -0.000021906 13 6 0.000374847 -0.000287968 0.000209927 14 6 -0.000218183 -0.000154275 0.000019829 15 6 -0.000064917 0.000004716 -0.000057430 16 6 -0.000169989 0.000116620 -0.000026665 17 6 0.000018144 0.000007761 0.000213225 18 6 -0.000195562 0.000098836 0.000035328 19 6 -0.000512287 0.000112308 0.000211404 20 6 -0.000111070 0.000043428 0.000004207 21 6 -0.000050605 -0.000037080 0.000227687 22 6 -0.000221439 0.000069703 0.000145267 23 6 0.000299416 -0.000048844 -0.000234141 24 6 0.000007165 0.000055726 -0.000191599 25 6 0.000290417 -0.000107385 -0.000062288 26 6 0.000037957 0.000061109 0.000063943 27 6 -0.000005309 0.000084657 0.000047899 28 6 0.000249007 -0.000120066 -0.000207845 29 6 -0.000159065 0.000080729 0.000105038 30 6 0.000006774 0.000045946 -0.000043728 31 6 0.000041966 -0.000113077 -0.000086393 32 1 0.000064243 0.000013762 0.000036242 33 1 -0.000054510 -0.000102999 0.000044172 34 1 -0.000108492 0.000079806 -0.000044857 35 1 0.000103187 -0.000270914 0.000073831 36 1 -0.000022972 -0.000022988 0.000033409 37 1 0.000043098 -0.000033873 0.000026733 38 1 -0.000061922 0.000017731 0.000013898 39 1 0.000037230 0.000005167 -0.000072604 40 1 0.000046735 -0.000040244 0.000007767 41 1 -0.000001666 -0.000016127 0.000035275 42 1 0.000014036 -0.000001921 -0.000011534 43 1 0.000013272 -0.000012467 0.000005174 44 1 -0.000075841 -0.000036009 -0.000060589 45 1 -0.000116696 0.000073614 -0.000069578 46 1 0.000019342 0.000033580 0.000026710 47 1 0.000060248 0.000062058 -0.000010449 48 1 -0.000016743 -0.000014948 -0.000066335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000881283 RMS 0.000169685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000714685 RMS 0.000146497 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.47D-06 DEPred=-1.91D-05 R= 2.35D-01 Trust test= 2.35D-01 RLast= 4.97D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00203 0.00368 0.00432 0.00763 0.00816 Eigenvalues --- 0.01066 0.01225 0.01302 0.01510 0.01575 Eigenvalues --- 0.01682 0.01736 0.01804 0.01834 0.01997 Eigenvalues --- 0.02037 0.02050 0.02059 0.02124 0.02133 Eigenvalues --- 0.02155 0.02169 0.02174 0.02174 0.02201 Eigenvalues --- 0.02208 0.02217 0.02218 0.02230 0.02237 Eigenvalues --- 0.02246 0.02256 0.02260 0.02321 0.02428 Eigenvalues --- 0.02460 0.02506 0.03388 0.04274 0.04485 Eigenvalues --- 0.04989 0.05340 0.05401 0.05581 0.05629 Eigenvalues --- 0.05907 0.07078 0.07660 0.09514 0.12628 Eigenvalues --- 0.15413 0.15954 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16069 0.16098 0.17096 Eigenvalues --- 0.18291 0.18872 0.20843 0.21545 0.21979 Eigenvalues --- 0.22364 0.22784 0.23274 0.23477 0.23599 Eigenvalues --- 0.23790 0.23986 0.24561 0.24914 0.24979 Eigenvalues --- 0.24994 0.24998 0.24999 0.25207 0.25394 Eigenvalues --- 0.26641 0.27705 0.29468 0.29563 0.29996 Eigenvalues --- 0.30686 0.33194 0.33985 0.34304 0.34461 Eigenvalues --- 0.34474 0.34572 0.34713 0.34978 0.35219 Eigenvalues --- 0.35393 0.35427 0.35461 0.35486 0.35533 Eigenvalues --- 0.35657 0.35686 0.35928 0.36242 0.36907 Eigenvalues --- 0.37646 0.38954 0.41436 0.41659 0.42266 Eigenvalues --- 0.43042 0.43191 0.43856 0.45148 0.46003 Eigenvalues --- 0.46575 0.46663 0.46743 0.46932 0.47160 Eigenvalues --- 0.47644 0.48011 0.48587 0.50020 0.51346 Eigenvalues --- 0.52143 0.52922 0.53575 0.55153 0.58409 Eigenvalues --- 0.63201 0.64077 1.22078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.82269616D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04645 0.47040 -0.33968 -0.06376 -0.03291 RFO-DIIS coefs: -0.08050 Iteration 1 RMS(Cart)= 0.00991353 RMS(Int)= 0.00001582 Iteration 2 RMS(Cart)= 0.00002816 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29518 0.00008 -0.00057 0.00042 -0.00015 3.29503 R2 3.23663 -0.00006 0.00018 -0.00021 -0.00003 3.23659 R3 2.56949 0.00000 0.00009 -0.00005 0.00004 2.56953 R4 2.54557 -0.00014 0.00007 -0.00011 -0.00004 2.54554 R5 2.66286 -0.00023 0.00016 -0.00030 -0.00014 2.66272 R6 1.84055 -0.00006 0.00016 -0.00013 0.00003 1.84058 R7 2.56815 0.00029 -0.00036 0.00054 0.00018 2.56833 R8 2.55051 -0.00009 0.00015 -0.00025 -0.00011 2.55040 R9 2.73335 0.00006 -0.00023 0.00024 0.00002 2.73336 R10 2.50573 0.00005 0.00003 0.00004 0.00007 2.50580 R11 2.56852 -0.00000 -0.00007 0.00004 -0.00004 2.56849 R12 2.49950 0.00040 -0.00039 0.00066 0.00027 2.49976 R13 2.46909 0.00015 0.00006 0.00006 0.00012 2.46921 R14 2.60585 0.00018 -0.00016 0.00026 0.00011 2.60596 R15 2.20915 0.00007 -0.00008 0.00007 -0.00001 2.20914 R16 2.04344 0.00008 -0.00008 0.00018 0.00010 2.04354 R17 2.04500 -0.00003 0.00008 -0.00008 0.00000 2.04500 R18 2.92828 0.00015 -0.00063 0.00068 0.00006 2.92834 R19 2.06454 0.00005 0.00030 -0.00023 0.00006 2.06461 R20 2.06438 -0.00008 0.00022 -0.00025 -0.00003 2.06435 R21 2.95141 0.00071 -0.00062 0.00137 0.00075 2.95215 R22 2.87215 0.00004 -0.00020 0.00022 0.00003 2.87218 R23 2.88898 -0.00001 0.00007 -0.00008 -0.00001 2.88897 R24 2.83432 0.00050 -0.00048 0.00094 0.00046 2.83479 R25 2.06806 -0.00025 0.00011 -0.00027 -0.00016 2.06790 R26 2.06464 0.00000 0.00001 -0.00001 0.00000 2.06464 R27 2.06447 -0.00008 0.00013 -0.00020 -0.00006 2.06440 R28 2.06549 0.00006 -0.00009 0.00014 0.00005 2.06554 R29 2.59878 -0.00014 0.00010 -0.00018 -0.00008 2.59869 R30 2.04169 0.00004 -0.00005 0.00009 0.00004 2.04173 R31 2.76603 -0.00006 0.00006 -0.00013 -0.00006 2.76596 R32 2.69163 -0.00019 0.00030 -0.00039 -0.00009 2.69154 R33 2.65307 0.00017 -0.00021 0.00029 0.00008 2.65315 R34 2.65143 0.00028 -0.00037 0.00051 0.00014 2.65158 R35 2.61465 -0.00020 0.00016 -0.00030 -0.00013 2.61452 R36 2.05159 -0.00004 0.00009 -0.00010 -0.00001 2.05158 R37 2.65342 0.00022 -0.00030 0.00042 0.00012 2.65354 R38 2.04981 0.00003 -0.00000 0.00004 0.00003 2.04984 R39 2.65104 0.00015 -0.00019 0.00026 0.00008 2.65111 R40 2.61750 -0.00020 0.00019 -0.00031 -0.00012 2.61738 R41 2.04992 0.00006 -0.00005 0.00011 0.00005 2.04997 R42 2.04946 -0.00000 0.00002 -0.00002 -0.00000 2.04945 R43 2.63766 0.00002 -0.00012 0.00012 0.00000 2.63766 R44 2.63838 -0.00002 0.00004 -0.00006 -0.00002 2.63837 R45 2.62014 0.00009 -0.00009 0.00015 0.00006 2.62020 R46 2.04568 0.00002 -0.00004 0.00003 -0.00001 2.04567 R47 2.62028 0.00010 -0.00015 0.00017 0.00002 2.62030 R48 2.62855 -0.00007 0.00013 -0.00015 -0.00002 2.62853 R49 2.04792 0.00001 -0.00004 0.00004 0.00000 2.04792 R50 2.61814 -0.00001 -0.00005 0.00002 -0.00003 2.61811 R51 2.04854 -0.00002 0.00004 -0.00005 -0.00001 2.04853 A1 1.55897 0.00030 -0.00028 0.00067 0.00040 1.55937 A2 1.85897 -0.00024 0.00088 -0.00141 -0.00053 1.85844 A3 1.91485 -0.00031 0.00058 -0.00106 -0.00049 1.91436 A4 2.10649 0.00031 0.00045 0.00053 0.00098 2.10747 A5 2.25853 -0.00000 -0.00092 0.00053 -0.00040 2.25814 A6 1.77451 0.00059 -0.00113 0.00209 0.00097 1.77547 A7 1.77834 0.00042 -0.00083 0.00155 0.00072 1.77906 A8 1.95513 0.00008 0.00005 0.00009 0.00014 1.95527 A9 2.02420 -0.00062 0.00123 -0.00230 -0.00107 2.02313 A10 2.11334 0.00031 -0.00067 0.00120 0.00053 2.11387 A11 2.14562 0.00031 -0.00056 0.00109 0.00054 2.14616 A12 1.93282 -0.00008 0.00015 -0.00027 -0.00012 1.93270 A13 2.14120 -0.00008 0.00029 -0.00045 -0.00017 2.14103 A14 2.20908 0.00016 -0.00043 0.00073 0.00030 2.20938 A15 1.95896 -0.00003 0.00051 -0.00042 0.00009 1.95906 A16 1.89861 0.00003 -0.00077 0.00029 -0.00048 1.89812 A17 1.86310 0.00006 0.00030 0.00038 0.00068 1.86379 A18 1.93255 -0.00008 -0.00002 -0.00036 -0.00038 1.93217 A19 1.91460 0.00004 -0.00049 0.00065 0.00015 1.91476 A20 1.89370 -0.00003 0.00048 -0.00052 -0.00004 1.89366 A21 1.91381 0.00027 -0.00049 0.00105 0.00055 1.91437 A22 1.92815 -0.00001 -0.00022 0.00088 0.00066 1.92880 A23 1.86536 -0.00019 0.00025 -0.00084 -0.00059 1.86476 A24 1.90997 -0.00001 -0.00047 0.00068 0.00021 1.91017 A25 1.91484 -0.00032 0.00047 -0.00125 -0.00077 1.91407 A26 1.93131 0.00026 0.00048 -0.00056 -0.00007 1.93123 A27 1.93809 -0.00025 0.00032 -0.00037 -0.00005 1.93804 A28 1.93021 0.00047 -0.00107 0.00257 0.00149 1.93170 A29 1.88203 -0.00004 0.00025 -0.00077 -0.00052 1.88151 A30 1.92097 -0.00004 -0.00065 0.00069 0.00004 1.92101 A31 1.90457 0.00007 0.00063 -0.00106 -0.00043 1.90414 A32 1.88666 -0.00021 0.00058 -0.00117 -0.00059 1.88608 A33 1.92410 -0.00007 0.00005 -0.00023 -0.00018 1.92392 A34 1.93407 -0.00002 0.00014 -0.00016 -0.00003 1.93404 A35 1.93157 0.00006 -0.00000 0.00018 0.00017 1.93174 A36 1.89413 0.00004 -0.00014 0.00016 0.00002 1.89414 A37 1.89042 0.00001 -0.00014 0.00014 -0.00000 1.89042 A38 1.88835 -0.00002 0.00010 -0.00008 0.00002 1.88838 A39 1.98704 -0.00033 0.00032 -0.00068 -0.00037 1.98667 A40 2.13479 -0.00014 0.00076 -0.00056 0.00020 2.13498 A41 2.16131 0.00047 -0.00105 0.00121 0.00015 2.16146 A42 1.93307 -0.00020 0.00031 -0.00062 -0.00032 1.93276 A43 2.10245 0.00010 -0.00028 0.00036 0.00009 2.10254 A44 2.24755 0.00010 -0.00001 0.00022 0.00021 2.24776 A45 1.99054 0.00015 -0.00040 0.00055 0.00015 1.99069 A46 2.08928 -0.00004 0.00006 -0.00008 -0.00002 2.08925 A47 2.20333 -0.00012 0.00034 -0.00047 -0.00013 2.20320 A48 2.11570 -0.00010 0.00026 -0.00038 -0.00012 2.11558 A49 2.09756 -0.00002 0.00001 -0.00001 -0.00000 2.09756 A50 2.06993 0.00011 -0.00027 0.00040 0.00012 2.07005 A51 2.11171 -0.00005 0.00015 -0.00021 -0.00005 2.11166 A52 2.09601 0.00007 -0.00014 0.00028 0.00014 2.09615 A53 2.07541 -0.00002 -0.00002 -0.00007 -0.00009 2.07533 A54 2.09290 -0.00009 0.00022 -0.00030 -0.00008 2.09281 A55 2.10102 -0.00002 0.00014 -0.00020 -0.00006 2.10096 A56 2.08926 0.00011 -0.00037 0.00051 0.00014 2.08940 A57 2.09675 -0.00020 0.00020 -0.00041 -0.00020 2.09655 A58 2.09885 0.00003 0.00027 -0.00022 0.00005 2.09890 A59 2.08759 0.00018 -0.00048 0.00063 0.00015 2.08774 A60 2.09364 -0.00009 0.00033 -0.00040 -0.00008 2.09357 A61 2.08932 0.00011 -0.00036 0.00050 0.00014 2.08946 A62 2.10022 -0.00001 0.00003 -0.00010 -0.00006 2.10016 A63 2.11060 -0.00006 0.00005 -0.00011 -0.00007 2.11053 A64 2.08016 0.00009 -0.00020 0.00037 0.00017 2.08033 A65 2.09240 -0.00003 0.00016 -0.00026 -0.00010 2.09230 A66 2.10397 -0.00002 -0.00028 0.00030 0.00002 2.10398 A67 2.13616 0.00005 0.00011 -0.00012 -0.00001 2.13615 A68 2.04254 -0.00003 0.00014 -0.00017 -0.00003 2.04251 A69 2.09293 0.00003 -0.00011 0.00013 0.00001 2.09295 A70 2.08911 -0.00005 0.00007 -0.00016 -0.00008 2.08903 A71 2.10111 0.00002 0.00004 0.00003 0.00007 2.10119 A72 2.06993 0.00004 -0.00006 0.00010 0.00004 2.06996 A73 2.07480 0.00004 -0.00010 0.00010 0.00000 2.07481 A74 2.13845 -0.00008 0.00016 -0.00020 -0.00004 2.13841 A75 2.06218 0.00004 -0.00011 0.00013 0.00003 2.06220 A76 2.10051 -0.00004 0.00009 -0.00011 -0.00002 2.10049 A77 2.12050 -0.00001 0.00002 -0.00002 -0.00000 2.12049 A78 2.08120 -0.00001 0.00006 -0.00008 -0.00002 2.08117 A79 2.12012 0.00000 0.00000 0.00001 0.00001 2.12013 A80 2.08186 0.00001 -0.00006 0.00007 0.00002 2.08188 A81 2.08095 -0.00002 0.00008 -0.00015 -0.00007 2.08089 A82 2.05309 -0.00004 0.00003 -0.00004 -0.00001 2.05308 A83 2.14906 0.00005 -0.00013 0.00019 0.00006 2.14912 A84 3.13500 0.00051 0.00202 0.00650 0.00852 3.14352 A85 3.14310 -0.00004 -0.00214 0.00235 0.00021 3.14331 D1 -0.00110 0.00006 -0.00182 0.00370 0.00188 0.00077 D2 3.12947 0.00003 -0.00047 0.00097 0.00050 3.12998 D3 0.00515 -0.00005 0.00163 -0.00326 -0.00162 0.00353 D4 -3.12166 -0.00000 0.00032 -0.00085 -0.00053 -3.12219 D5 1.21772 0.00017 0.00538 -0.00226 0.00312 1.22084 D6 -0.88879 0.00002 0.00643 -0.00435 0.00208 -0.88671 D7 -2.99102 -0.00018 0.00582 -0.00366 0.00216 -2.98886 D8 0.00956 -0.00004 0.00042 -0.00135 -0.00093 0.00863 D9 3.07166 -0.00003 0.00151 -0.00137 0.00016 3.07182 D10 -0.01139 0.00003 -0.00014 0.00080 0.00066 -0.01073 D11 -3.13937 0.00001 -0.00040 0.00056 0.00016 -3.13921 D12 -3.06449 -0.00001 -0.00147 0.00083 -0.00064 -3.06513 D13 0.09071 -0.00002 -0.00174 0.00060 -0.00114 0.08958 D14 -1.56157 -0.00004 0.00319 -0.00178 0.00141 -1.56016 D15 2.57689 0.00005 0.00342 -0.00124 0.00218 2.57907 D16 0.53669 0.00004 0.00308 -0.00098 0.00210 0.53880 D17 1.48312 -0.00003 0.00464 -0.00188 0.00276 1.48588 D18 -0.66160 0.00006 0.00487 -0.00134 0.00353 -0.65808 D19 -2.70180 0.00004 0.00453 -0.00108 0.00345 -2.69835 D20 -0.00513 0.00005 -0.00059 0.00156 0.00097 -0.00417 D21 3.12941 -0.00000 0.00017 -0.00011 0.00006 3.12947 D22 -0.00133 -0.00004 0.00052 -0.00112 -0.00060 -0.00193 D23 -3.13573 0.00002 -0.00026 0.00058 0.00032 -3.13540 D24 0.00754 0.00001 -0.00022 0.00016 -0.00006 0.00748 D25 3.13486 0.00002 0.00007 0.00039 0.00046 3.13532 D26 -0.00330 -0.00006 0.00147 -0.00305 -0.00158 -0.00487 D27 -3.13368 -0.00002 0.00008 -0.00026 -0.00018 -3.13386 D28 0.00746 0.00002 -0.00017 0.00046 0.00029 0.00775 D29 3.13961 0.00001 -0.00021 0.00050 0.00029 3.13990 D30 0.98545 -0.00009 0.00235 0.00165 0.00400 0.98945 D31 3.10294 0.00006 0.00147 0.00382 0.00529 3.10823 D32 -1.05820 0.00017 0.00206 0.00278 0.00484 -1.05335 D33 3.11091 -0.00012 0.00170 0.00146 0.00317 3.11408 D34 -1.05478 0.00003 0.00082 0.00364 0.00446 -1.05032 D35 1.06726 0.00014 0.00142 0.00260 0.00401 1.07128 D36 -1.08267 -0.00018 0.00198 0.00100 0.00298 -1.07969 D37 1.03482 -0.00002 0.00109 0.00318 0.00427 1.03910 D38 -3.12632 0.00008 0.00169 0.00214 0.00383 -3.12249 D39 -1.02137 0.00011 0.00203 0.00024 0.00227 -1.01910 D40 1.11657 0.00021 0.00067 0.00266 0.00333 1.11990 D41 -3.10713 0.00019 0.00091 0.00224 0.00315 -3.10399 D42 -3.13017 -0.00021 0.00309 -0.00206 0.00103 -3.12914 D43 -0.99223 -0.00011 0.00173 0.00036 0.00209 -0.99014 D44 1.06725 -0.00013 0.00197 -0.00006 0.00191 1.06915 D45 1.04092 0.00003 0.00250 -0.00060 0.00190 1.04283 D46 -3.10432 0.00013 0.00114 0.00182 0.00296 -3.10136 D47 -1.04484 0.00012 0.00138 0.00140 0.00278 -1.04206 D48 -0.03448 0.00010 0.00600 0.00039 0.00638 -0.02810 D49 -3.14042 0.00017 0.00726 -0.00013 0.00713 -3.13329 D50 2.03930 0.00013 0.00580 0.00048 0.00629 2.04559 D51 -1.06663 0.00020 0.00707 -0.00004 0.00703 -1.05960 D52 -2.13469 0.00007 0.00583 0.00016 0.00599 -2.12869 D53 1.04256 0.00014 0.00710 -0.00036 0.00674 1.04930 D54 1.01452 0.00019 -0.00170 0.00219 0.00049 1.01501 D55 3.11177 0.00018 -0.00176 0.00213 0.00038 3.11215 D56 -1.07649 0.00018 -0.00155 0.00205 0.00050 -1.07599 D57 -1.12877 -0.00021 -0.00010 -0.00130 -0.00140 -1.13017 D58 0.96848 -0.00022 -0.00015 -0.00136 -0.00151 0.96697 D59 3.06340 -0.00022 0.00005 -0.00145 -0.00139 3.06201 D60 3.08676 0.00003 -0.00080 0.00035 -0.00045 3.08631 D61 -1.09917 0.00002 -0.00086 0.00029 -0.00056 -1.09974 D62 0.99575 0.00002 -0.00065 0.00021 -0.00044 0.99531 D63 2.31946 -0.00000 -0.00253 -0.00248 -0.00501 2.31445 D64 -0.83426 -0.00005 -0.00103 -0.00550 -0.00653 -0.84079 D65 -1.81582 -0.00003 -0.00331 -0.00072 -0.00403 -1.81984 D66 1.31365 -0.00008 -0.00181 -0.00374 -0.00554 1.30811 D67 0.26282 -0.00010 -0.00257 -0.00231 -0.00488 0.25794 D68 -2.89090 -0.00014 -0.00107 -0.00533 -0.00639 -2.89730 D69 -0.00819 0.00003 -0.00120 0.00233 0.00113 -0.00706 D70 -3.13961 0.00004 -0.00116 0.00229 0.00113 -3.13848 D71 3.11706 -0.00002 0.00025 -0.00034 -0.00009 3.11697 D72 -0.01436 -0.00001 0.00029 -0.00037 -0.00008 -0.01444 D73 3.00562 0.00001 0.00154 -0.00069 0.00085 3.00647 D74 -0.13843 0.00000 0.00168 -0.00099 0.00069 -0.13773 D75 -0.14667 -0.00001 0.00149 -0.00064 0.00085 -0.14582 D76 2.99247 -0.00001 0.00163 -0.00094 0.00069 2.99316 D77 3.13428 -0.00000 0.00017 -0.00026 -0.00009 3.13418 D78 -0.01849 -0.00000 0.00005 -0.00005 -0.00000 -0.01850 D79 -0.00490 0.00000 0.00003 0.00003 0.00006 -0.00484 D80 3.12551 0.00001 -0.00009 0.00025 0.00015 3.12567 D81 -3.13546 0.00000 -0.00010 0.00016 0.00007 -3.13539 D82 -0.00049 -0.00000 0.00000 -0.00004 -0.00003 -0.00052 D83 0.00375 -0.00000 0.00004 -0.00013 -0.00009 0.00366 D84 3.13872 -0.00001 0.00014 -0.00033 -0.00019 3.13853 D85 0.00261 -0.00000 -0.00010 0.00008 -0.00002 0.00258 D86 3.13894 0.00001 -0.00006 0.00015 0.00009 3.13903 D87 -3.12794 -0.00001 0.00002 -0.00013 -0.00011 -3.12805 D88 0.00839 0.00000 0.00006 -0.00006 -0.00000 0.00839 D89 3.14084 0.00001 0.00009 0.00005 0.00013 3.14097 D90 0.00092 0.00000 0.00011 -0.00010 0.00001 0.00092 D91 0.00447 0.00000 0.00005 -0.00002 0.00003 0.00449 D92 -3.13545 -0.00000 0.00006 -0.00017 -0.00010 -3.13556 D93 3.14122 -0.00001 -0.00002 -0.00014 -0.00016 3.14106 D94 0.00144 -0.00000 -0.00009 0.00003 -0.00006 0.00138 D95 -0.00205 -0.00000 -0.00004 0.00000 -0.00003 -0.00208 D96 3.14136 0.00000 -0.00011 0.00018 0.00006 3.14142 D97 -0.00032 0.00001 -0.00004 0.00011 0.00008 -0.00025 D98 -3.13524 0.00001 -0.00014 0.00031 0.00018 -3.13507 D99 3.13944 -0.00000 0.00004 -0.00006 -0.00002 3.13942 D100 0.00452 0.00000 -0.00006 0.00014 0.00008 0.00460 D101 -3.10738 0.00001 -0.00006 -0.00009 -0.00015 -3.10753 D102 0.02604 0.00004 0.00026 0.00000 0.00027 0.02630 D103 0.00041 -0.00006 -0.00126 0.00040 -0.00086 -0.00044 D104 3.13383 -0.00003 -0.00094 0.00050 -0.00044 3.13339 D105 -0.02046 0.00012 0.00106 0.00029 0.00135 -0.01911 D106 3.10730 -0.00003 0.00025 -0.00034 -0.00009 3.10721 D107 -3.12758 0.00018 0.00229 -0.00022 0.00207 -3.12550 D108 0.00018 0.00003 0.00148 -0.00085 0.00063 0.00082 D109 3.14028 0.00002 0.00050 -0.00029 0.00021 3.14049 D110 -0.00042 0.00004 0.00021 0.00031 0.00051 0.00010 D111 0.00692 -0.00001 0.00017 -0.00038 -0.00021 0.00671 D112 -3.13378 0.00001 -0.00012 0.00022 0.00010 -3.13368 D113 -3.14088 0.00003 0.00042 -0.00000 0.00042 -3.14047 D114 -0.00037 0.00000 -0.00020 0.00028 0.00008 -0.00029 D115 -0.00018 0.00001 0.00071 -0.00060 0.00011 -0.00007 D116 3.14033 -0.00002 0.00009 -0.00031 -0.00023 3.14010 D117 0.00076 -0.00003 -0.00052 0.00017 -0.00035 0.00041 D118 3.13991 -0.00005 -0.00084 0.00025 -0.00059 3.13932 D119 -3.13974 -0.00000 0.00011 -0.00012 -0.00001 -3.13975 D120 -0.00059 -0.00002 -0.00021 -0.00004 -0.00025 -0.00084 D121 3.12718 -0.00014 -0.00140 -0.00005 -0.00145 3.12574 D122 -0.00078 0.00001 -0.00060 0.00057 -0.00003 -0.00081 D123 -0.01201 -0.00011 -0.00108 -0.00013 -0.00121 -0.01323 D124 -3.13998 0.00003 -0.00028 0.00049 0.00021 -3.13978 Item Value Threshold Converged? Maximum Force 0.000715 0.000002 NO RMS Force 0.000146 0.000001 NO Maximum Displacement 0.044715 0.000006 NO RMS Displacement 0.009917 0.000004 NO Predicted change in Energy=-1.321226D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.935537 8.038211 6.711696 2 9 0 -1.999410 10.814855 2.885706 3 9 0 2.358454 9.487616 -0.066631 4 8 0 1.121432 8.393751 4.430404 5 7 0 1.133400 11.196878 5.029091 6 7 0 2.224200 10.937993 5.797394 7 7 0 2.652454 12.625333 4.330903 8 7 0 -0.472453 7.345762 6.506170 9 7 0 3.673201 4.133804 12.054774 10 6 0 3.095692 11.824246 5.335483 11 6 0 1.413256 12.193812 4.163495 12 6 0 -0.058348 10.384603 5.139177 13 6 0 -0.029359 9.167478 4.180503 14 6 0 -1.319881 8.311734 4.387297 15 6 0 -1.320580 7.088995 3.469653 16 6 0 -1.446181 7.881072 5.818691 17 6 0 -2.169303 7.338809 8.074477 18 6 0 -0.858183 7.034177 7.792953 19 6 0 2.900474 4.630884 11.331981 20 6 0 0.104227 6.422699 8.710687 21 6 0 -0.200637 6.239733 10.068906 22 6 0 0.709266 5.653270 10.930493 23 6 0 1.960025 5.234464 10.448868 24 6 0 2.277632 5.415837 9.094474 25 6 0 1.358085 6.002918 8.241151 26 6 0 0.068621 9.650883 2.742870 27 6 0 1.179464 9.330515 1.960807 28 6 0 1.274346 9.812145 0.664058 29 6 0 0.297917 10.614477 0.093511 30 6 0 -0.814480 10.941432 0.861911 31 6 0 -0.907395 10.459627 2.157553 32 1 0 4.091932 11.896672 5.749821 33 1 0 0.689641 12.570352 3.452375 34 1 0 0.987954 7.972333 5.298304 35 1 0 -2.181340 8.941600 4.145186 36 1 0 -2.719880 7.178253 8.990134 37 1 0 -1.157864 6.569029 10.461230 38 1 0 0.464249 5.518907 11.978610 39 1 0 3.243495 5.093029 8.720727 40 1 0 1.602497 6.137036 7.193072 41 1 0 1.966057 8.712332 2.374299 42 1 0 0.408790 10.972677 -0.923263 43 1 0 -1.608844 11.566645 0.470463 44 1 0 -0.930569 11.011907 4.940762 45 1 0 -0.109154 10.037529 6.173737 46 1 0 -0.436532 6.475102 3.657505 47 1 0 -2.210011 6.477559 3.638399 48 1 0 -1.310179 7.394033 2.420092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.819158 0.000000 3 F 8.721974 5.428521 0.000000 4 O 4.667944 4.241167 4.790626 0.000000 5 N 5.418909 3.815042 5.512596 2.866372 0.000000 6 N 5.988954 5.131470 6.042219 3.091590 1.359101 7 N 7.611538 5.196755 5.410176 4.501135 2.198972 8 N 2.566809 5.241562 7.470160 2.819141 4.426242 9 N 9.352448 12.684115 13.316168 9.098883 10.280944 10 C 7.252844 5.742852 5.931796 4.060193 2.082800 11 C 6.532561 3.896224 5.109879 3.820585 1.349613 12 C 4.031946 3.005158 5.809127 2.420275 1.446434 13 C 4.015974 2.876014 4.882857 1.409051 2.488086 14 C 2.843939 2.997024 5.894940 2.443071 3.841164 15 C 3.744321 3.831950 5.638615 2.930675 5.032750 16 C 1.743655 4.185158 7.189802 2.963582 4.274608 17 C 1.712731 6.247808 9.560104 5.022062 5.921732 18 C 2.548057 6.298968 8.839637 4.132076 5.378979 19 C 8.186325 11.558111 12.402015 8.059523 9.271528 20 C 3.980704 7.592544 9.566429 4.820847 6.116055 21 C 4.688823 8.704349 10.946543 6.179026 7.193933 22 C 6.063892 9.934661 11.762601 7.066206 8.107898 23 C 6.767124 10.198986 11.350055 6.848812 8.099855 24 C 6.303301 9.273149 10.025556 5.653168 7.159402 25 C 4.991676 7.944074 9.064386 4.504872 6.111057 26 C 5.232327 2.377391 3.628125 2.352991 2.958152 27 C 6.416715 3.628215 2.350575 2.641933 3.591629 28 C 7.579174 4.081498 1.347039 4.027480 4.581579 29 C 7.803380 3.621355 2.353991 4.941502 5.039561 30 C 6.866408 2.348579 3.611549 4.792972 4.607047 31 C 5.542277 1.359739 4.069099 3.681011 3.599183 32 H 8.074543 6.817473 6.529901 4.778617 3.124432 33 H 6.656229 3.260963 4.967052 4.311262 2.137612 34 H 4.170827 4.777542 5.740808 0.973991 3.239030 35 H 2.823455 2.264614 6.216693 3.360029 4.105492 36 H 2.444855 7.141988 10.637087 6.084755 6.832786 37 H 4.402002 8.724896 11.476869 6.700423 7.494999 38 H 6.756168 10.807293 12.822889 8.103827 8.999051 39 H 7.133775 9.709523 9.864753 5.814188 7.438928 40 H 4.943677 7.308156 8.031261 3.599517 5.523121 41 H 6.579748 4.517419 2.590980 2.245541 3.730176 42 H 8.836754 4.509166 2.596231 5.985021 6.000487 43 H 7.291292 2.559517 4.511129 5.762187 5.332703 44 H 3.999871 2.324760 6.181838 3.365400 2.074123 45 H 3.503586 3.871493 6.733029 2.693614 2.048961 46 H 4.244575 4.676721 5.545844 2.589564 5.161502 47 H 3.522382 4.407157 6.607463 3.923975 5.948478 48 H 4.634071 3.520491 4.901607 3.309610 5.219155 6 7 8 9 10 6 N 0.000000 7 N 2.276207 0.000000 8 N 4.547354 6.509279 0.000000 9 N 9.356890 11.524157 7.634797 0.000000 10 C 1.326011 1.359185 5.844569 10.228650 0.000000 11 C 2.214574 1.322818 5.705052 11.504059 2.083441 12 C 2.439163 3.608687 3.357784 10.041037 3.472618 13 C 3.290530 4.378527 2.987258 10.052411 4.261260 14 C 4.630995 5.864278 2.478076 10.058637 5.721371 15 C 5.727009 6.868609 3.163177 10.362206 6.738501 16 C 4.776706 6.443628 1.306649 8.896000 6.034130 17 C 6.118995 8.075335 2.310613 7.762067 7.439181 18 C 5.359395 7.454622 1.379015 6.863580 6.679600 19 C 8.418350 10.629573 6.483490 1.169028 9.366993 20 C 5.776629 8.009285 2.458556 5.399957 7.036872 21 C 6.797006 9.046585 3.740357 4.835827 8.028565 22 C 7.521438 9.794909 4.882174 3.515351 8.664878 23 C 7.364525 9.619454 5.091109 2.593330 8.417937 24 C 6.431780 8.649216 4.241096 3.514911 7.474419 25 C 5.574680 7.798834 2.857316 4.837052 6.734244 26 C 3.953896 4.247988 4.446209 11.408011 4.539638 27 C 4.288923 4.317740 5.227658 11.623799 4.612924 28 C 5.340496 4.822754 6.577586 12.951698 5.402598 29 C 6.029056 5.248130 7.238796 14.016543 6.063774 30 C 5.795911 5.185466 6.701007 13.847861 6.006801 31 C 4.825367 4.699602 5.366173 12.607652 5.290192 32 H 2.099941 2.148575 6.489719 10.009490 1.081395 33 H 3.243236 2.151154 6.162181 12.412825 3.145131 34 H 3.251543 5.035557 1.996077 8.221602 4.391033 35 H 5.111180 6.080292 3.322836 10.952266 6.129724 36 H 6.983778 8.957739 3.353962 7.715709 8.292322 37 H 7.230323 9.422222 4.088472 5.639937 8.484299 38 H 8.406625 10.666628 5.844861 3.495953 9.529582 39 H 6.614261 8.738164 4.877226 3.495801 7.535981 40 H 5.038216 7.168852 2.497653 5.651274 6.166412 41 H 4.091184 4.428433 4.988608 10.843840 4.441700 42 H 6.961620 5.947399 8.314300 15.028507 6.864147 43 H 6.592695 5.846578 7.452315 14.742570 6.772550 44 H 3.269840 3.976572 4.012604 10.913852 4.126316 45 H 2.529231 4.209423 2.736441 9.151326 3.763783 46 H 5.619254 6.915248 2.978965 9.637723 6.626128 47 H 6.649734 7.868815 3.463668 10.532841 7.721246 48 H 6.038017 6.835214 4.171349 11.326529 6.894780 11 12 13 14 15 11 C 0.000000 12 C 2.528005 0.000000 13 C 3.352629 1.549609 0.000000 14 C 4.752963 2.540389 1.562213 0.000000 15 C 5.832190 3.904046 2.548069 1.528778 0.000000 16 C 5.432843 2.942021 2.519104 1.500104 2.482165 17 C 7.190380 4.727471 4.804833 3.906840 4.689045 18 C 6.704792 4.348289 4.276414 3.666580 4.348303 19 C 10.526010 8.956044 8.961486 8.921249 9.256123 20 C 7.462993 5.336553 5.298511 4.928310 5.471971 21 C 8.539882 6.442237 6.578322 6.150332 6.747271 22 C 9.437508 7.517585 7.645756 7.348353 7.864205 23 C 9.393476 7.667501 7.662809 7.547848 7.931651 24 C 8.426307 6.766817 6.598797 6.594379 6.883691 25 C 7.413332 5.552268 5.331819 5.230136 5.578710 26 C 3.208225 2.509334 1.519891 2.534836 3.003558 27 C 3.620078 3.570058 2.532763 3.629393 3.681202 28 C 4.235291 4.704304 3.805343 4.779514 4.692606 29 C 4.505890 5.063448 4.347921 5.133857 5.142654 30 C 4.175131 4.379132 3.844006 4.427085 4.679500 31 C 3.523723 3.101063 2.555959 3.123355 3.640534 32 H 3.127303 4.459154 5.186163 6.632945 7.590007 33 H 1.082170 2.860470 3.553404 4.800842 5.838370 34 H 4.391988 2.634220 1.926856 2.504242 3.074668 35 H 4.847509 2.752703 2.164091 1.094285 2.151604 36 H 8.095375 5.674002 5.859050 4.942761 5.695763 37 H 8.826682 6.640165 6.890065 6.321071 7.012774 38 H 10.321385 8.409872 8.623583 8.283178 8.834769 39 H 8.633613 7.192387 6.922885 7.068457 7.237986 40 H 6.774858 5.001872 4.574069 4.598041 4.828505 41 H 3.953166 3.813038 2.729692 3.874278 3.825834 42 H 5.326841 6.108783 5.431312 6.186353 6.113217 43 H 4.812994 5.059461 4.692033 5.100934 5.396998 44 H 2.737620 1.092542 2.189084 2.783670 4.207792 45 H 3.317885 1.092408 2.176313 2.763258 4.180129 46 H 6.031699 4.197925 2.772762 2.164745 1.092563 47 H 6.788176 4.706058 3.504966 2.171952 1.092436 48 H 5.787437 4.231313 2.807963 2.170752 1.093039 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.227259 1.375170 0.000000 19 C 7.736504 6.606575 5.694562 0.000000 20 C 3.590857 2.532382 1.463685 4.230931 0.000000 21 C 4.723315 3.010210 2.498694 3.714921 1.403987 22 C 5.978258 4.391359 3.769345 2.451093 2.426033 23 C 6.328136 5.207432 4.270263 1.424304 2.806628 24 C 5.538494 4.951106 3.761159 2.451636 2.425851 25 C 4.154477 3.775560 2.485200 3.716809 1.403153 26 C 3.858436 6.227360 5.762764 10.343723 6.785077 27 C 4.886529 7.249696 6.590835 10.623903 7.427813 28 C 6.140078 8.537589 7.942665 11.970561 8.809413 29 C 6.579595 8.972903 8.569511 12.995379 9.584583 30 C 5.859566 8.175301 7.956625 12.776786 9.103090 31 C 4.510341 6.807489 6.594988 11.517128 7.762972 32 H 6.841088 8.085865 7.233387 9.239684 7.391407 33 H 5.670144 7.543635 7.203166 11.402241 8.110868 34 H 2.490812 4.251677 3.242165 7.157393 3.850545 35 H 2.113243 4.243631 4.323795 9.800873 5.693195 36 H 3.489171 1.080435 2.218088 6.600129 2.936755 37 H 4.832986 2.704101 2.725046 4.580908 2.163028 38 H 6.868345 5.048752 4.643769 2.672435 3.409659 39 H 6.179649 5.895724 4.631694 2.673927 3.409271 40 H 3.771607 4.055565 2.686944 4.591710 2.151644 41 H 4.919167 7.174943 6.336746 9.887943 6.989896 42 H 7.645449 10.040462 9.648286 14.022048 10.658708 43 H 6.497188 8.718356 8.644398 13.653252 9.863877 44 H 3.292224 4.984604 4.895157 9.810302 6.028595 45 H 2.562032 3.891030 3.493283 8.055876 4.421384 46 H 2.768911 4.822667 4.194315 8.569383 5.082304 47 H 2.703138 4.519092 4.404268 9.419048 5.575555 48 H 3.436012 5.719546 5.403834 10.236520 6.520400 21 22 23 24 25 21 C 0.000000 22 C 1.383544 0.000000 23 C 2.413171 1.404194 0.000000 24 C 2.787497 2.426337 1.402908 0.000000 25 C 2.413790 2.788509 2.413890 1.385060 0.000000 26 C 8.085744 9.133921 9.081000 7.947214 6.723203 27 C 8.786290 9.705591 9.456960 8.210962 7.109679 28 C 10.168032 11.091224 10.824409 9.560650 8.481130 29 C 10.903919 11.925727 11.787304 10.581232 9.422020 30 C 10.356232 11.474441 11.496830 10.385974 9.141233 31 C 8.994250 10.133072 10.211284 9.149049 7.874314 32 H 8.311534 8.789873 8.426807 7.515292 6.958231 33 H 9.200424 10.186690 10.216654 9.248896 8.155389 34 H 5.212801 6.097317 5.913472 4.754982 3.560329 35 H 6.805419 8.075216 8.404175 7.537167 6.159570 36 H 2.896749 4.224880 5.273303 5.300200 4.309545 37 H 1.085651 2.131900 3.391526 3.873049 3.402827 38 H 2.146772 1.084728 2.158325 3.408404 3.873217 39 H 3.872281 3.408703 2.157260 1.084797 2.147712 40 H 3.395918 3.873010 3.397450 2.142723 1.084525 41 H 8.367514 9.173105 8.791716 7.491643 6.490802 42 H 11.983320 12.996073 12.831944 11.607157 10.468340 43 H 11.067482 12.237396 12.345116 11.283204 10.007063 44 H 7.043032 8.202495 8.489617 7.672149 6.420317 45 H 5.440953 6.520603 6.754826 5.965525 4.764984 46 H 6.420055 7.408415 7.307891 6.168416 4.945039 47 H 6.741333 7.897865 8.081891 7.143875 5.843109 48 H 7.814592 8.918259 8.934159 7.831540 6.552828 26 27 28 29 30 26 C 0.000000 27 C 1.395791 0.000000 28 C 2.408576 1.386553 0.000000 29 C 2.828461 2.431558 1.386605 0.000000 30 C 2.446097 2.788985 2.382778 1.390958 0.000000 31 C 1.396163 2.380879 2.722087 2.395208 1.385444 32 H 5.502032 5.424413 6.176490 6.930542 6.991211 33 H 3.067958 3.600173 3.965388 3.906515 3.409731 34 H 3.192639 3.608355 4.994314 5.877665 5.634350 35 H 2.744430 4.027130 4.981754 5.036001 4.080138 36 H 7.274472 8.321572 9.602852 10.003231 9.157514 37 H 8.400903 9.238296 10.602738 11.223838 10.553803 38 H 10.125642 10.742265 12.128777 12.932442 12.434625 39 H 8.160186 8.240937 9.542407 10.657940 10.603394 40 H 5.874027 6.144418 7.499476 8.494303 8.307082 41 H 2.148718 1.082523 2.147784 3.406294 3.871381 42 H 3.911955 3.407124 2.148397 1.083711 2.164304 43 H 3.412897 3.872475 3.380612 2.164360 1.084037 44 H 2.771551 4.019882 4.958960 5.016270 4.081111 45 H 3.457159 4.461971 5.685194 6.121088 5.434153 46 H 3.343250 3.693727 4.798301 5.511434 5.282641 47 H 4.008006 4.737322 5.666297 5.997501 5.438984 48 H 2.664328 3.187354 3.951037 4.286048 3.906108 31 32 33 34 35 31 C 0.000000 32 H 6.321610 0.000000 33 H 2.946566 4.160250 0.000000 34 H 4.432076 5.023841 4.963690 0.000000 35 H 2.806783 7.117671 4.678714 3.509072 0.000000 36 H 7.793374 8.897409 8.447860 5.292278 5.183911 37 H 9.173361 8.839769 9.410271 5.764513 6.824149 38 H 11.079047 9.624644 11.066632 7.135829 8.948547 39 H 9.439572 7.472328 9.496740 5.009076 8.073160 40 H 7.095126 6.438453 7.497578 2.708529 5.610046 41 H 3.369978 5.104264 4.204261 3.170819 4.515475 42 H 3.389246 7.677848 4.666653 6.931478 6.043445 43 H 2.136303 7.776849 3.896442 6.555188 4.552165 44 H 2.837570 5.163614 2.696132 3.612143 2.546279 45 H 4.116442 4.613593 3.802509 2.497010 3.100006 46 H 4.283458 7.367374 6.201808 2.638766 3.060360 47 H 4.443712 8.575510 6.750164 3.900848 2.515780 48 H 3.103068 7.780980 5.644392 3.728263 2.475850 36 37 38 39 40 36 H 0.000000 37 H 2.230509 0.000000 38 H 4.671519 2.456918 0.000000 39 H 6.323178 4.957811 4.303415 0.000000 40 H 4.795467 4.299659 4.957727 2.473167 0.000000 41 H 8.251102 8.930347 10.232115 7.416762 5.475848 42 H 11.066240 12.306633 14.007320 11.645272 9.522776 43 H 9.647651 11.180115 13.164736 11.555075 9.218831 44 H 5.856274 7.089880 9.036031 8.169704 5.937482 45 H 4.787843 5.613634 7.378569 6.494266 4.379799 46 H 5.843374 6.842501 8.424161 6.410066 4.095383 47 H 5.421439 6.904086 8.810777 7.582065 5.223684 48 H 6.723040 8.084784 9.901007 8.107316 5.731061 41 42 43 44 45 41 H 0.000000 42 H 4.290473 0.000000 43 H 4.954959 2.523117 0.000000 44 H 4.501691 6.015165 4.555366 0.000000 45 H 4.527514 7.177059 6.092175 1.773235 0.000000 46 H 3.524806 6.475044 6.120079 4.740614 4.373727 47 H 4.902214 6.919029 6.024617 4.888090 4.849219 48 H 3.531817 5.190334 4.615295 4.425708 4.745564 46 47 48 46 H 0.000000 47 H 1.773584 0.000000 48 H 1.771690 1.770281 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2369805 0.0715239 0.0647363 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0420264126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.011132 0.001990 -0.001547 Rot= 1.000000 -0.000039 -0.000126 0.000257 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 856. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3446 3371. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 856. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2199 1154. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1795.28489258 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000046274 0.000073759 0.000131481 2 9 -0.000012458 0.000064583 0.000016492 3 9 -0.000109743 0.000039116 0.000077247 4 8 -0.000099137 -0.000059194 0.000002944 5 7 -0.000122346 -0.000148418 0.000045293 6 7 -0.000003309 0.000107551 -0.000187675 7 7 -0.000091878 -0.000113364 0.000059998 8 7 0.000127093 -0.000055278 -0.000035915 9 7 -0.000009304 0.000005932 0.000137972 10 6 0.000287379 0.000028739 0.000129622 11 6 -0.000022869 0.000193042 -0.000106923 12 6 -0.000016375 0.000214956 0.000077027 13 6 0.000244921 -0.000115219 0.000128475 14 6 -0.000210594 -0.000140453 -0.000026299 15 6 0.000010099 0.000019266 -0.000046404 16 6 -0.000004509 -0.000039334 -0.000014391 17 6 -0.000054709 -0.000055240 0.000090693 18 6 -0.000091809 0.000125419 -0.000070337 19 6 -0.000010867 0.000018950 -0.000343856 20 6 -0.000084380 0.000036660 0.000015421 21 6 -0.000068439 -0.000011184 0.000173856 22 6 -0.000160610 0.000060728 0.000067840 23 6 0.000000366 0.000003185 0.000113813 24 6 0.000081545 0.000002005 -0.000128067 25 6 0.000208209 -0.000085710 -0.000032795 26 6 0.000001110 0.000057483 0.000009619 27 6 -0.000039343 0.000033828 -0.000004372 28 6 0.000238586 -0.000096020 -0.000166831 29 6 -0.000148724 0.000074161 0.000100626 30 6 0.000001401 0.000035265 -0.000054720 31 6 0.000073833 -0.000124460 -0.000088658 32 1 0.000000724 -0.000001848 0.000012968 33 1 -0.000036718 -0.000053471 0.000053942 34 1 -0.000018538 0.000081743 -0.000098899 35 1 0.000041964 -0.000121991 0.000019442 36 1 -0.000022762 -0.000030315 0.000006046 37 1 0.000038607 -0.000023722 0.000009911 38 1 -0.000044463 0.000014785 0.000002467 39 1 0.000026292 0.000003044 -0.000044603 40 1 0.000025884 -0.000011769 0.000002669 41 1 0.000003143 -0.000011506 0.000013411 42 1 0.000012307 -0.000002533 -0.000012252 43 1 0.000013253 -0.000007882 0.000005935 44 1 0.000031913 -0.000081620 0.000021006 45 1 -0.000084048 0.000037326 -0.000035138 46 1 0.000008743 0.000007696 0.000014743 47 1 0.000049446 0.000054637 -0.000003633 48 1 -0.000005158 -0.000003328 -0.000039192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343856 RMS 0.000089312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249920 RMS 0.000057203 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.29D-05 DEPred=-1.32D-05 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 2.89D-02 DXNew= 7.1352D-01 8.6847D-02 Trust test= 9.80D-01 RLast= 2.89D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00143 0.00361 0.00401 0.00751 0.00820 Eigenvalues --- 0.01066 0.01228 0.01303 0.01512 0.01588 Eigenvalues --- 0.01684 0.01735 0.01804 0.01894 0.02027 Eigenvalues --- 0.02049 0.02058 0.02124 0.02133 0.02153 Eigenvalues --- 0.02160 0.02173 0.02174 0.02201 0.02207 Eigenvalues --- 0.02210 0.02217 0.02230 0.02236 0.02245 Eigenvalues --- 0.02256 0.02259 0.02320 0.02400 0.02434 Eigenvalues --- 0.02487 0.02604 0.03952 0.04427 0.04667 Eigenvalues --- 0.04993 0.05398 0.05425 0.05598 0.05643 Eigenvalues --- 0.05908 0.07052 0.08119 0.09524 0.12648 Eigenvalues --- 0.15732 0.15969 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16008 0.16064 0.16302 0.17705 Eigenvalues --- 0.18606 0.18897 0.21003 0.21635 0.22033 Eigenvalues --- 0.22374 0.22912 0.23321 0.23475 0.23694 Eigenvalues --- 0.23945 0.24344 0.24595 0.24908 0.24981 Eigenvalues --- 0.24996 0.24999 0.25136 0.25299 0.25548 Eigenvalues --- 0.26604 0.28362 0.29496 0.29570 0.30123 Eigenvalues --- 0.30633 0.32799 0.33766 0.34420 0.34455 Eigenvalues --- 0.34513 0.34588 0.34696 0.34992 0.35276 Eigenvalues --- 0.35391 0.35417 0.35440 0.35501 0.35535 Eigenvalues --- 0.35682 0.35717 0.35932 0.36114 0.36602 Eigenvalues --- 0.38445 0.39107 0.41443 0.41915 0.42274 Eigenvalues --- 0.43079 0.43145 0.44216 0.45150 0.46355 Eigenvalues --- 0.46419 0.46665 0.46738 0.46932 0.47212 Eigenvalues --- 0.47719 0.48037 0.48941 0.49415 0.51162 Eigenvalues --- 0.52150 0.53064 0.53569 0.55385 0.58468 Eigenvalues --- 0.63023 0.64391 1.22390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.54632564D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.70878 -0.15607 0.10616 -0.42717 -0.08136 RFO-DIIS coefs: -0.03357 -0.11677 Iteration 1 RMS(Cart)= 0.01793349 RMS(Int)= 0.00006338 Iteration 2 RMS(Cart)= 0.00010537 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29503 0.00010 -0.00127 0.00081 -0.00046 3.29457 R2 3.23659 -0.00005 0.00056 -0.00041 0.00015 3.23674 R3 2.56953 0.00003 0.00051 -0.00014 0.00037 2.56990 R4 2.54554 -0.00014 -0.00041 -0.00007 -0.00048 2.54505 R5 2.66272 -0.00013 -0.00026 -0.00024 -0.00050 2.66222 R6 1.84058 -0.00012 0.00014 -0.00026 -0.00013 1.84045 R7 2.56833 0.00005 -0.00056 0.00042 -0.00014 2.56819 R8 2.55040 0.00005 0.00044 -0.00015 0.00029 2.55069 R9 2.73336 0.00003 -0.00104 0.00059 -0.00046 2.73291 R10 2.50580 0.00002 0.00016 -0.00001 0.00015 2.50595 R11 2.56849 0.00003 -0.00031 0.00019 -0.00012 2.56837 R12 2.49976 0.00006 -0.00085 0.00059 -0.00026 2.49950 R13 2.46921 0.00001 0.00009 0.00005 0.00014 2.46934 R14 2.60596 0.00004 -0.00036 0.00031 -0.00005 2.60591 R15 2.20914 0.00008 -0.00028 0.00019 -0.00009 2.20905 R16 2.04354 0.00001 -0.00001 0.00007 0.00005 2.04360 R17 2.04500 -0.00003 0.00030 -0.00023 0.00007 2.04508 R18 2.92834 0.00017 -0.00138 0.00139 0.00001 2.92835 R19 2.06461 -0.00008 0.00070 -0.00055 0.00015 2.06476 R20 2.06435 -0.00004 0.00061 -0.00045 0.00016 2.06451 R21 2.95215 0.00019 -0.00106 0.00163 0.00057 2.95272 R22 2.87218 0.00012 -0.00026 0.00044 0.00017 2.87235 R23 2.88897 -0.00002 0.00012 -0.00014 -0.00003 2.88895 R24 2.83479 0.00008 -0.00085 0.00094 0.00009 2.83488 R25 2.06790 -0.00011 0.00047 -0.00054 -0.00007 2.06783 R26 2.06464 0.00000 -0.00002 0.00001 -0.00001 2.06463 R27 2.06440 -0.00007 0.00030 -0.00036 -0.00006 2.06434 R28 2.06554 0.00004 -0.00014 0.00020 0.00006 2.06560 R29 2.59869 -0.00000 0.00016 -0.00014 0.00003 2.59872 R30 2.04173 0.00002 -0.00005 0.00010 0.00005 2.04177 R31 2.76596 -0.00003 0.00006 -0.00012 -0.00007 2.76590 R32 2.69154 -0.00015 0.00081 -0.00077 0.00004 2.69159 R33 2.65315 0.00012 -0.00056 0.00055 -0.00002 2.65313 R34 2.65158 0.00021 -0.00085 0.00092 0.00007 2.65164 R35 2.61452 -0.00012 0.00023 -0.00041 -0.00018 2.61434 R36 2.05158 -0.00004 0.00031 -0.00024 0.00006 2.05165 R37 2.65354 0.00018 -0.00066 0.00076 0.00009 2.65363 R38 2.04984 0.00001 0.00008 0.00001 0.00009 2.04993 R39 2.65111 0.00009 -0.00048 0.00045 -0.00003 2.65108 R40 2.61738 -0.00013 0.00031 -0.00046 -0.00015 2.61723 R41 2.04997 0.00004 -0.00003 0.00014 0.00011 2.05008 R42 2.04945 0.00000 0.00006 -0.00004 0.00003 2.04948 R43 2.63766 0.00004 -0.00027 0.00020 -0.00007 2.63759 R44 2.63837 -0.00000 0.00003 -0.00005 -0.00002 2.63835 R45 2.62020 0.00006 -0.00006 0.00019 0.00013 2.62033 R46 2.04567 0.00001 -0.00015 0.00011 -0.00004 2.04564 R47 2.62030 0.00008 -0.00026 0.00030 0.00004 2.62034 R48 2.62853 -0.00008 0.00029 -0.00031 -0.00001 2.62852 R49 2.04792 0.00001 -0.00007 0.00007 -0.00000 2.04791 R50 2.61811 0.00000 -0.00019 0.00007 -0.00012 2.61799 R51 2.04853 -0.00002 0.00014 -0.00011 0.00003 2.04856 A1 1.55937 0.00007 -0.00038 0.00066 0.00029 1.55965 A2 1.85844 -0.00008 0.00187 -0.00179 0.00009 1.85853 A3 1.91436 -0.00009 0.00049 -0.00078 -0.00030 1.91407 A4 2.10747 0.00011 0.00194 -0.00004 0.00190 2.10936 A5 2.25814 -0.00002 -0.00212 0.00076 -0.00136 2.25677 A6 1.77547 0.00018 -0.00116 0.00164 0.00049 1.77596 A7 1.77906 0.00014 -0.00072 0.00119 0.00047 1.77953 A8 1.95527 -0.00007 0.00027 -0.00027 -0.00000 1.95527 A9 2.02313 -0.00019 0.00123 -0.00180 -0.00057 2.02255 A10 2.11387 0.00008 -0.00068 0.00087 0.00018 2.11405 A11 2.14616 0.00011 -0.00054 0.00093 0.00039 2.14655 A12 1.93270 -0.00003 0.00017 -0.00025 -0.00008 1.93262 A13 2.14103 -0.00006 0.00043 -0.00067 -0.00025 2.14078 A14 2.20938 0.00009 -0.00056 0.00091 0.00034 2.20972 A15 1.95906 0.00003 0.00087 0.00004 0.00091 1.95997 A16 1.89812 -0.00001 -0.00193 0.00074 -0.00120 1.89693 A17 1.86379 0.00004 0.00117 0.00015 0.00132 1.86511 A18 1.93217 -0.00001 -0.00052 0.00003 -0.00048 1.93169 A19 1.91476 -0.00003 -0.00076 0.00016 -0.00060 1.91416 A20 1.89366 -0.00002 0.00125 -0.00117 0.00008 1.89374 A21 1.91437 0.00006 -0.00079 0.00105 0.00025 1.91462 A22 1.92880 -0.00005 0.00006 0.00022 0.00027 1.92907 A23 1.86476 -0.00003 0.00049 -0.00096 -0.00048 1.86429 A24 1.91017 -0.00002 -0.00072 0.00066 -0.00006 1.91011 A25 1.91407 -0.00002 0.00097 -0.00057 0.00040 1.91447 A26 1.93123 0.00005 0.00004 -0.00042 -0.00038 1.93085 A27 1.93804 -0.00007 0.00044 -0.00058 -0.00015 1.93789 A28 1.93170 -0.00007 -0.00126 0.00147 0.00020 1.93191 A29 1.88151 0.00006 -0.00019 -0.00020 -0.00039 1.88112 A30 1.92101 0.00013 -0.00153 0.00155 0.00002 1.92103 A31 1.90414 -0.00003 0.00133 -0.00117 0.00016 1.90430 A32 1.88608 -0.00003 0.00133 -0.00118 0.00015 1.88623 A33 1.92392 -0.00002 -0.00043 -0.00002 -0.00046 1.92346 A34 1.93404 -0.00003 0.00055 -0.00047 0.00009 1.93413 A35 1.93174 0.00003 0.00014 0.00019 0.00032 1.93207 A36 1.89414 0.00002 -0.00019 0.00019 0.00000 1.89415 A37 1.89042 0.00000 -0.00048 0.00031 -0.00017 1.89025 A38 1.88838 -0.00000 0.00040 -0.00018 0.00022 1.88859 A39 1.98667 -0.00003 0.00045 -0.00055 -0.00011 1.98656 A40 2.13498 0.00005 0.00201 -0.00069 0.00131 2.13629 A41 2.16146 -0.00001 -0.00242 0.00125 -0.00117 2.16029 A42 1.93276 -0.00010 0.00040 -0.00076 -0.00036 1.93240 A43 2.10254 0.00004 -0.00039 0.00042 0.00002 2.10256 A44 2.24776 0.00006 0.00000 0.00034 0.00034 2.24810 A45 1.99069 0.00014 -0.00074 0.00092 0.00018 1.99087 A46 2.08925 -0.00008 0.00006 -0.00030 -0.00024 2.08902 A47 2.20320 -0.00006 0.00068 -0.00063 0.00005 2.20325 A48 2.11558 -0.00003 0.00055 -0.00047 0.00008 2.11566 A49 2.09756 -0.00005 0.00004 -0.00019 -0.00015 2.09740 A50 2.07005 0.00008 -0.00059 0.00066 0.00007 2.07012 A51 2.11166 -0.00006 0.00033 -0.00041 -0.00008 2.11158 A52 2.09615 0.00006 -0.00034 0.00049 0.00015 2.09630 A53 2.07533 0.00000 0.00001 -0.00009 -0.00007 2.07525 A54 2.09281 -0.00005 0.00061 -0.00052 0.00009 2.09291 A55 2.10096 -0.00002 0.00041 -0.00041 -0.00000 2.10096 A56 2.08940 0.00007 -0.00102 0.00093 -0.00009 2.08931 A57 2.09655 -0.00001 0.00053 -0.00033 0.00020 2.09675 A58 2.09890 -0.00012 0.00075 -0.00085 -0.00010 2.09880 A59 2.08774 0.00013 -0.00128 0.00118 -0.00010 2.08764 A60 2.09357 -0.00009 0.00092 -0.00084 0.00009 2.09365 A61 2.08946 0.00008 -0.00101 0.00093 -0.00008 2.08937 A62 2.10016 0.00001 0.00009 -0.00010 -0.00001 2.10015 A63 2.11053 -0.00002 0.00001 -0.00008 -0.00008 2.11046 A64 2.08033 0.00004 -0.00050 0.00052 0.00002 2.08035 A65 2.09230 -0.00002 0.00049 -0.00044 0.00005 2.09235 A66 2.10398 -0.00000 -0.00037 0.00018 -0.00019 2.10379 A67 2.13615 0.00006 -0.00000 0.00021 0.00020 2.13635 A68 2.04251 -0.00006 0.00035 -0.00036 -0.00001 2.04250 A69 2.09295 0.00004 -0.00023 0.00027 0.00005 2.09299 A70 2.08903 -0.00003 -0.00012 -0.00015 -0.00027 2.08876 A71 2.10119 -0.00001 0.00035 -0.00012 0.00022 2.10141 A72 2.06996 0.00003 0.00012 0.00008 0.00020 2.07016 A73 2.07481 0.00003 -0.00029 0.00025 -0.00004 2.07477 A74 2.13841 -0.00006 0.00017 -0.00033 -0.00016 2.13825 A75 2.06220 0.00004 -0.00009 0.00021 0.00012 2.06232 A76 2.10049 -0.00003 -0.00008 -0.00014 -0.00022 2.10026 A77 2.12049 -0.00000 0.00017 -0.00006 0.00010 2.12060 A78 2.08117 -0.00001 0.00006 -0.00013 -0.00006 2.08111 A79 2.12013 0.00000 0.00018 -0.00005 0.00014 2.12027 A80 2.08188 0.00001 -0.00025 0.00017 -0.00007 2.08181 A81 2.08089 0.00000 0.00014 -0.00009 0.00005 2.08094 A82 2.05308 -0.00006 0.00012 -0.00026 -0.00014 2.05294 A83 2.14912 0.00006 -0.00026 0.00033 0.00007 2.14919 A84 3.14352 -0.00025 0.00433 -0.01431 -0.00998 3.13354 A85 3.14331 -0.00005 -0.00133 -0.00083 -0.00216 3.14115 D1 0.00077 -0.00004 -0.00096 -0.00039 -0.00136 -0.00058 D2 3.12998 0.00001 0.00084 0.00038 0.00122 3.13120 D3 0.00353 0.00004 0.00061 0.00072 0.00133 0.00486 D4 -3.12219 0.00003 -0.00011 0.00110 0.00098 -3.12120 D5 1.22084 -0.00001 0.01011 -0.00400 0.00612 1.22695 D6 -0.88671 0.00000 0.01149 -0.00563 0.00586 -0.88085 D7 -2.98886 -0.00001 0.01111 -0.00466 0.00645 -2.98240 D8 0.00863 0.00000 -0.00028 -0.00044 -0.00073 0.00790 D9 3.07182 0.00000 0.00315 -0.00105 0.00213 3.07395 D10 -0.01073 0.00000 0.00062 0.00017 0.00079 -0.00994 D11 -3.13921 0.00001 -0.00134 0.00114 -0.00021 -3.13942 D12 -3.06513 -0.00001 -0.00350 0.00091 -0.00258 -3.06771 D13 0.08958 -0.00000 -0.00546 0.00187 -0.00358 0.08600 D14 -1.56016 0.00004 0.00772 0.00065 0.00837 -1.55179 D15 2.57907 0.00003 0.00916 0.00006 0.00922 2.58829 D16 0.53880 0.00005 0.00805 0.00097 0.00902 0.54782 D17 1.48588 0.00005 0.01213 -0.00018 0.01194 1.49782 D18 -0.65808 0.00004 0.01357 -0.00077 0.01279 -0.64528 D19 -2.69835 0.00005 0.01245 0.00014 0.01260 -2.68575 D20 -0.00417 -0.00000 -0.00014 0.00061 0.00047 -0.00369 D21 3.12947 -0.00000 0.00042 -0.00025 0.00018 3.12965 D22 -0.00193 0.00000 0.00049 -0.00052 -0.00003 -0.00196 D23 -3.13540 0.00000 -0.00008 0.00035 0.00027 -3.13513 D24 0.00748 -0.00000 -0.00065 0.00019 -0.00045 0.00703 D25 3.13532 -0.00001 0.00142 -0.00083 0.00059 3.13591 D26 -0.00487 0.00002 0.00103 -0.00005 0.00098 -0.00390 D27 -3.13386 -0.00002 -0.00084 -0.00082 -0.00166 -3.13552 D28 0.00775 0.00001 -0.00055 0.00064 0.00009 0.00784 D29 3.13990 -0.00001 -0.00016 -0.00049 -0.00066 3.13924 D30 0.98945 0.00003 0.00933 0.00121 0.01053 0.99998 D31 3.10823 0.00000 0.00843 0.00255 0.01099 3.11922 D32 -1.05335 0.00004 0.00863 0.00210 0.01073 -1.04262 D33 3.11408 0.00004 0.00708 0.00221 0.00928 3.12336 D34 -1.05032 0.00001 0.00618 0.00355 0.00974 -1.04059 D35 1.07128 0.00005 0.00638 0.00310 0.00948 1.08076 D36 -1.07969 -0.00002 0.00782 0.00088 0.00870 -1.07099 D37 1.03910 -0.00004 0.00692 0.00223 0.00915 1.04825 D38 -3.12249 -0.00001 0.00712 0.00177 0.00890 -3.11359 D39 -1.01910 -0.00001 0.00321 -0.00037 0.00285 -1.01625 D40 1.11990 0.00007 0.00068 0.00224 0.00291 1.12282 D41 -3.10399 0.00003 0.00146 0.00152 0.00298 -3.10101 D42 -3.12914 -0.00005 0.00463 -0.00223 0.00241 -3.12674 D43 -0.99014 0.00003 0.00210 0.00037 0.00247 -0.98767 D44 1.06915 -0.00001 0.00288 -0.00034 0.00254 1.07169 D45 1.04283 -0.00004 0.00388 -0.00168 0.00219 1.04502 D46 -3.10136 0.00003 0.00134 0.00092 0.00226 -3.09910 D47 -1.04206 -0.00001 0.00212 0.00020 0.00232 -1.03974 D48 -0.02810 -0.00001 0.00667 -0.00054 0.00613 -0.02197 D49 -3.13329 -0.00001 0.00759 -0.00153 0.00606 -3.12723 D50 2.04559 0.00004 0.00653 -0.00015 0.00638 2.05196 D51 -1.05960 0.00004 0.00744 -0.00114 0.00630 -1.05330 D52 -2.12869 0.00003 0.00628 0.00003 0.00631 -2.12238 D53 1.04930 0.00003 0.00720 -0.00096 0.00624 1.05555 D54 1.01501 -0.00001 -0.00414 0.00296 -0.00118 1.01383 D55 3.11215 -0.00002 -0.00430 0.00288 -0.00142 3.11073 D56 -1.07599 -0.00002 -0.00334 0.00247 -0.00088 -1.07687 D57 -1.13017 0.00003 -0.00177 0.00041 -0.00135 -1.13152 D58 0.96697 0.00002 -0.00192 0.00033 -0.00159 0.96538 D59 3.06201 0.00002 -0.00097 -0.00008 -0.00105 3.06096 D60 3.08631 0.00000 -0.00328 0.00164 -0.00164 3.08467 D61 -1.09974 -0.00000 -0.00344 0.00156 -0.00188 -1.10162 D62 0.99531 -0.00001 -0.00249 0.00114 -0.00134 0.99397 D63 2.31445 -0.00004 -0.01177 -0.00352 -0.01529 2.29916 D64 -0.84079 0.00001 -0.00976 -0.00268 -0.01244 -0.85323 D65 -1.81984 -0.00008 -0.01314 -0.00218 -0.01532 -1.83516 D66 1.30811 -0.00003 -0.01113 -0.00134 -0.01247 1.29563 D67 0.25794 -0.00005 -0.01162 -0.00341 -0.01503 0.24292 D68 -2.89730 -0.00001 -0.00961 -0.00257 -0.01218 -2.90948 D69 -0.00706 -0.00004 -0.00018 -0.00092 -0.00110 -0.00817 D70 -3.13848 -0.00002 -0.00060 0.00029 -0.00030 -3.13878 D71 3.11697 -0.00002 0.00062 -0.00134 -0.00072 3.11625 D72 -0.01444 -0.00000 0.00020 -0.00012 0.00008 -0.01436 D73 3.00647 0.00001 0.00372 -0.00080 0.00292 3.00939 D74 -0.13773 0.00001 0.00378 -0.00112 0.00266 -0.13507 D75 -0.14582 -0.00001 0.00415 -0.00207 0.00208 -0.14374 D76 2.99316 -0.00001 0.00422 -0.00239 0.00182 2.99499 D77 3.13418 -0.00000 0.00002 -0.00029 -0.00027 3.13391 D78 -0.01850 -0.00000 -0.00034 0.00006 -0.00028 -0.01877 D79 -0.00484 -0.00000 -0.00005 0.00003 -0.00002 -0.00486 D80 3.12567 0.00000 -0.00040 0.00038 -0.00002 3.12564 D81 -3.13539 0.00000 0.00009 0.00020 0.00028 -3.13511 D82 -0.00052 0.00000 0.00023 -0.00001 0.00022 -0.00030 D83 0.00366 0.00000 0.00015 -0.00011 0.00004 0.00370 D84 3.13853 -0.00000 0.00029 -0.00032 -0.00003 3.13850 D85 0.00258 -0.00000 -0.00016 0.00005 -0.00011 0.00248 D86 3.13903 0.00000 -0.00005 0.00023 0.00018 3.13920 D87 -3.12805 -0.00000 0.00019 -0.00030 -0.00011 -3.12816 D88 0.00839 0.00000 0.00030 -0.00012 0.00018 0.00857 D89 3.14097 0.00001 0.00032 0.00017 0.00049 3.14146 D90 0.00092 0.00000 0.00026 -0.00004 0.00022 0.00115 D91 0.00449 0.00000 0.00022 -0.00000 0.00021 0.00470 D92 -3.13556 -0.00000 0.00015 -0.00021 -0.00006 -3.13561 D93 3.14106 -0.00001 -0.00022 -0.00026 -0.00048 3.14058 D94 0.00138 -0.00000 -0.00039 0.00000 -0.00039 0.00099 D95 -0.00208 -0.00000 -0.00016 -0.00005 -0.00021 -0.00229 D96 3.14142 0.00000 -0.00033 0.00021 -0.00012 3.14131 D97 -0.00025 0.00000 -0.00005 0.00013 0.00008 -0.00016 D98 -3.13507 0.00000 -0.00018 0.00033 0.00015 -3.13492 D99 3.13942 -0.00000 0.00012 -0.00013 -0.00001 3.13941 D100 0.00460 -0.00000 -0.00002 0.00007 0.00006 0.00466 D101 -3.10753 -0.00000 -0.00105 0.00023 -0.00082 -3.10835 D102 0.02630 0.00000 -0.00105 0.00036 -0.00070 0.02561 D103 -0.00044 0.00000 -0.00193 0.00118 -0.00075 -0.00119 D104 3.13339 0.00001 -0.00193 0.00130 -0.00062 3.13277 D105 -0.01911 0.00003 0.00129 0.00110 0.00239 -0.01671 D106 3.10721 -0.00001 0.00157 -0.00095 0.00062 3.10783 D107 -3.12550 0.00003 0.00219 0.00014 0.00233 -3.12318 D108 0.00082 -0.00001 0.00246 -0.00191 0.00055 0.00137 D109 3.14049 -0.00000 0.00074 -0.00049 0.00025 3.14074 D110 0.00010 0.00001 0.00021 0.00025 0.00046 0.00055 D111 0.00671 -0.00000 0.00074 -0.00061 0.00013 0.00684 D112 -3.13368 0.00000 0.00021 0.00012 0.00033 -3.13335 D113 -3.14047 0.00000 0.00057 -0.00029 0.00029 -3.14018 D114 -0.00029 0.00000 -0.00022 0.00023 0.00001 -0.00028 D115 -0.00007 -0.00001 0.00111 -0.00102 0.00008 0.00001 D116 3.14010 -0.00001 0.00031 -0.00051 -0.00019 3.13991 D117 0.00041 -0.00000 -0.00062 0.00033 -0.00029 0.00012 D118 3.13932 -0.00001 -0.00076 0.00020 -0.00056 3.13876 D119 -3.13975 -0.00000 0.00018 -0.00019 -0.00001 -3.13976 D120 -0.00084 -0.00001 0.00004 -0.00032 -0.00028 -0.00112 D121 3.12574 -0.00003 -0.00092 -0.00085 -0.00177 3.12396 D122 -0.00081 0.00001 -0.00120 0.00116 -0.00003 -0.00084 D123 -0.01323 -0.00003 -0.00079 -0.00072 -0.00152 -0.01475 D124 -3.13978 0.00002 -0.00106 0.00129 0.00023 -3.13955 Item Value Threshold Converged? Maximum Force 0.000250 0.000002 NO RMS Force 0.000057 0.000001 NO Maximum Displacement 0.080405 0.000006 NO RMS Displacement 0.017948 0.000004 NO Predicted change in Energy=-7.241828D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.925381 8.059403 6.720056 2 9 0 -1.988193 10.823816 2.889515 3 9 0 2.359099 9.473504 -0.067841 4 8 0 1.128830 8.397892 4.434321 5 7 0 1.126735 11.210234 5.020768 6 7 0 2.230156 10.958838 5.773241 7 7 0 2.620302 12.661099 4.313991 8 7 0 -0.470584 7.340653 6.508871 9 7 0 3.652645 4.101944 12.060339 10 6 0 3.085870 11.858120 5.306805 11 6 0 1.384057 12.216971 4.159295 12 6 0 -0.056039 10.386699 5.140362 13 6 0 -0.023493 9.168458 4.183214 14 6 0 -1.312523 8.309945 4.390102 15 6 0 -1.307978 7.084309 3.476366 16 6 0 -1.441079 7.883528 5.822617 17 6 0 -2.162726 7.355054 8.082394 18 6 0 -0.855517 7.036793 7.797711 19 6 0 2.889566 4.602661 11.329927 20 6 0 0.103513 6.417855 8.713925 21 6 0 -0.199934 6.238635 10.072953 22 6 0 0.706666 5.644824 10.932837 23 6 0 1.952590 5.214452 10.448739 24 6 0 2.268721 5.392146 9.093532 25 6 0 1.352574 5.986674 8.241840 26 6 0 0.074228 9.649771 2.744764 27 6 0 1.182877 9.324286 1.961771 28 6 0 1.277515 9.803047 0.663870 29 6 0 0.303022 10.607847 0.093439 30 6 0 -0.806896 10.940442 0.862990 31 6 0 -0.899554 10.461265 2.159556 32 1 0 4.086460 11.938944 5.709005 33 1 0 0.647093 12.589939 3.460041 34 1 0 0.993704 7.972635 5.300015 35 1 0 -2.174767 8.937088 4.143913 36 1 0 -2.712451 7.202221 8.999911 37 1 0 -1.153319 6.576651 10.467305 38 1 0 0.462799 5.513249 11.981623 39 1 0 3.230908 5.060505 8.717876 40 1 0 1.595775 6.117818 7.193088 41 1 0 1.967847 8.704276 2.375563 42 1 0 0.413773 10.963758 -0.924150 43 1 0 -1.599423 11.568219 0.471883 44 1 0 -0.934977 11.006186 4.946630 45 1 0 -0.097513 10.040074 6.175579 46 1 0 -0.421973 6.474311 3.667623 47 1 0 -2.195390 6.470266 3.646052 48 1 0 -1.296973 7.385707 2.425730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815947 0.000000 3 F 8.717853 5.428467 0.000000 4 O 4.666454 4.241152 4.789569 0.000000 5 N 5.406937 3.793987 5.516239 2.872837 0.000000 6 N 5.990221 5.111612 6.028357 3.092582 1.359027 7 N 7.597325 5.161682 5.424891 4.518174 2.198928 8 N 2.566559 5.247409 7.470562 2.824826 4.442920 9 N 9.351499 12.692779 13.327403 9.109389 10.318119 10 C 7.250012 5.714822 5.924645 4.069939 2.083214 11 C 6.512613 3.863327 5.132835 3.837466 1.349767 12 C 4.018067 2.998434 5.813106 2.420281 1.446191 13 C 4.010801 2.876441 4.882752 1.408785 2.488649 14 C 2.844779 3.004636 5.891344 2.443337 3.841796 15 C 3.753442 3.845908 5.631795 2.929371 5.033514 16 C 1.743410 4.188999 7.187967 2.965868 4.278271 17 C 1.712809 6.247301 9.558299 5.022977 5.920855 18 C 2.547825 6.301975 8.839583 4.135531 5.390580 19 C 8.186183 11.564422 12.406273 8.065566 9.304466 20 C 3.980502 7.596807 9.567867 4.825643 6.136228 21 C 4.688835 8.707671 10.947544 6.182408 7.211201 22 C 6.063785 9.938776 11.764534 7.070242 8.130364 23 C 6.766936 10.204735 11.353556 6.854641 8.129841 24 C 6.302884 9.279773 10.029776 5.660575 7.193170 25 C 4.991286 7.950223 9.067627 4.512342 6.141001 26 C 5.227798 2.377586 3.628010 2.352444 2.953474 27 C 6.412409 3.628359 2.350551 2.640952 3.594080 28 C 7.575092 4.081705 1.346783 4.026521 4.580990 29 C 7.799307 3.621374 2.353763 4.940558 5.031892 30 C 6.862477 2.348589 3.611354 4.792286 4.593346 31 C 5.538148 1.359934 4.068880 3.680544 3.585155 32 H 8.077065 6.789289 6.514148 4.786589 3.124846 33 H 6.626917 3.223263 5.008901 4.330652 2.137641 34 H 4.169326 4.778228 5.738535 0.973924 3.252341 35 H 2.823166 2.273338 6.211486 3.359885 4.103168 36 H 2.444962 7.139849 10.635012 6.085202 6.829137 37 H 4.402344 8.726873 11.476852 6.702389 7.505565 38 H 6.756238 10.810917 12.824553 8.107190 9.019421 39 H 7.133342 9.717230 9.870331 5.822862 7.477655 40 H 4.943113 7.315189 8.035196 3.609373 5.556229 41 H 6.575269 4.517395 2.591334 2.244171 3.739573 42 H 8.832843 4.509220 2.595846 5.983994 5.992588 43 H 7.287634 2.559340 4.510990 5.761532 5.315302 44 H 3.973698 2.318242 6.192332 3.365257 2.073111 45 H 3.495190 3.871323 6.733219 2.689360 2.049792 46 H 4.254047 4.687931 5.539243 2.587080 5.163184 47 H 3.536628 4.423650 6.599683 3.922697 5.949257 48 H 4.641855 3.537440 4.893225 3.308093 5.218773 6 7 8 9 10 6 N 0.000000 7 N 2.275811 0.000000 8 N 4.574539 6.532857 0.000000 9 N 9.411061 11.590115 7.636037 0.000000 10 C 1.326091 1.359121 5.873741 10.299986 0.000000 11 C 2.214408 1.322679 5.721772 11.551046 2.083679 12 C 2.440198 3.608128 3.364975 10.056767 3.473381 13 C 3.288249 4.382385 2.991561 10.061444 4.262028 14 C 4.634682 5.865615 2.477412 10.059458 5.725011 15 C 5.727653 6.872669 3.156426 10.353109 6.741341 16 C 4.789357 6.449492 1.306721 8.896942 6.046214 17 C 6.133259 8.076653 2.310742 7.760497 7.451795 18 C 5.385378 7.473315 1.378989 6.863443 6.707036 19 C 8.468327 10.688044 6.483039 1.168978 9.431766 20 C 5.812982 8.041874 2.458334 5.399840 7.078093 21 C 6.831777 9.075649 3.740371 4.832962 8.067917 22 C 7.561825 9.833577 4.881929 3.511485 8.713088 23 C 7.411835 9.671273 5.090684 2.593283 8.477154 24 C 6.481812 8.706624 4.240395 3.518780 7.537629 25 C 5.620191 7.847488 2.856632 4.839780 6.789154 26 C 3.941238 4.244180 4.449421 11.417679 4.528890 27 C 4.277365 4.328215 5.229230 11.634160 4.607705 28 C 5.324383 4.826482 6.579002 12.962381 5.389835 29 C 6.008093 5.234376 7.240910 14.026883 6.040415 30 C 5.773611 5.159046 6.704294 13.857604 5.978566 31 C 4.806390 4.676563 5.370175 12.617012 5.266876 32 H 2.100143 2.148765 6.523091 10.096842 1.081424 33 H 3.243065 2.151243 6.172485 12.451688 3.145430 34 H 3.266522 5.059620 2.001219 8.231294 4.412958 35 H 5.113270 6.073703 3.323533 10.954778 6.128544 36 H 6.996638 8.955191 3.354163 7.713130 8.302828 37 H 7.258491 9.440550 4.088890 5.635532 8.514422 38 H 8.445235 10.702297 5.844795 3.488995 9.575546 39 H 6.668037 8.805457 4.876456 3.502679 7.606839 40 H 5.084671 7.221730 2.496662 5.655493 6.223304 41 H 4.086083 4.454172 4.988953 10.854257 4.448470 42 H 6.939331 5.931935 8.316176 15.039007 6.838478 43 H 6.568212 5.810530 7.455991 14.752009 6.738878 44 H 3.271634 3.972276 4.011532 10.923355 4.125861 45 H 2.534570 4.209726 2.745385 9.162722 3.767490 46 H 5.619466 6.924563 2.970792 9.626439 6.631537 47 H 6.652644 7.871686 3.453731 10.517066 7.725204 48 H 6.034379 6.836690 4.166172 11.318459 6.892923 11 12 13 14 15 11 C 0.000000 12 C 2.527107 0.000000 13 C 3.357857 1.549614 0.000000 14 C 4.752859 2.540580 1.562512 0.000000 15 C 5.835895 3.904102 2.548178 1.528764 0.000000 16 C 5.433854 2.941032 2.519570 1.500152 2.482209 17 C 7.183914 4.720651 4.802953 3.907388 4.692483 18 C 6.714761 4.350004 4.277949 3.666274 4.345227 19 C 10.567036 8.968968 8.967046 8.919791 9.244261 20 C 7.484264 5.342989 5.301819 4.927536 5.465207 21 C 8.556920 6.446517 6.580578 6.150038 6.742246 22 C 9.462180 7.524617 7.648957 7.347610 7.856836 23 C 9.429508 7.678906 7.667847 7.546531 7.920963 24 C 8.468032 6.780680 6.604998 6.592505 6.870862 25 C 7.448810 5.564492 5.337579 5.228405 5.567143 26 C 3.210462 2.509765 1.519984 2.534827 3.004552 27 C 3.638297 3.573104 2.532670 3.626665 3.676391 28 C 4.249279 4.707228 3.805405 4.777285 4.688970 29 C 4.504342 5.064510 4.347955 5.133386 5.143426 30 C 4.158777 4.377937 3.844156 4.428961 4.685145 31 C 3.506614 3.098755 2.556174 3.126349 3.647552 32 H 3.127600 4.460170 5.186073 6.637632 7.592899 33 H 1.082209 2.858696 3.560786 4.798276 5.842477 34 H 4.412256 2.637263 1.926636 2.502080 3.067990 35 H 4.839742 2.753778 2.164037 1.094250 2.151682 36 H 8.084595 5.665116 5.856377 4.943399 5.700527 37 H 8.834165 6.640542 6.890846 6.321554 7.011053 38 H 10.342989 8.415614 8.626252 8.282781 8.828549 39 H 8.683693 7.209089 6.930336 7.066205 7.222928 40 H 6.815306 5.016524 4.581241 4.595688 4.814551 41 H 3.982655 3.817169 2.729195 3.869715 3.816686 42 H 5.324791 6.109994 5.431342 6.185798 6.113844 43 H 4.787383 5.056948 4.692162 5.104027 5.405303 44 H 2.731999 1.092624 2.188801 2.778845 4.204989 45 H 3.316524 1.092493 2.175939 2.767223 4.181809 46 H 6.040002 4.196385 2.771831 2.164396 1.092557 47 H 6.789733 4.706190 3.505127 2.171977 1.092402 48 H 5.790879 4.232623 2.808683 2.170995 1.093068 16 17 18 19 20 16 C 0.000000 17 C 2.430361 0.000000 18 C 2.227295 1.375184 0.000000 19 C 7.736216 6.606647 5.694488 0.000000 20 C 3.590770 2.532393 1.463650 4.230897 0.000000 21 C 4.723502 3.010194 2.498713 3.715025 1.403979 22 C 5.978207 4.391278 3.769219 2.451293 2.425890 23 C 6.327872 5.207455 4.270169 1.424326 2.806572 24 C 5.537914 4.951074 3.760968 2.451570 2.425759 25 C 4.153937 3.775609 2.485088 3.716735 1.403188 26 C 3.858620 6.225752 5.764057 10.349129 6.788006 27 C 4.885392 7.247963 6.591348 10.628681 7.429936 28 C 6.139053 8.535949 7.943152 11.975287 8.811424 29 C 6.579307 8.971286 8.570323 13.000428 9.586898 30 C 5.860444 8.173927 7.958090 12.782334 9.106032 31 C 4.511762 6.806186 6.596798 11.522863 7.766277 32 H 6.856602 8.105390 7.267524 9.319247 7.441494 33 H 5.665027 7.527633 7.204904 11.435051 8.123632 34 H 2.491832 4.252775 3.245598 7.163159 3.855459 35 H 2.113370 4.244363 4.324556 9.801711 5.694042 36 H 3.489379 1.080460 2.218301 6.600703 2.937120 37 H 4.833617 2.704184 2.725279 4.581012 2.163142 38 H 6.868503 5.048724 4.643734 2.672653 3.409582 39 H 6.178952 5.895768 4.631553 2.673751 3.409254 40 H 3.770731 4.055607 2.686804 4.591626 2.151701 41 H 4.916969 7.172863 6.336527 9.892090 6.991302 42 H 7.645074 10.038871 9.648990 14.026956 10.660862 43 H 6.498643 8.717106 8.646095 13.658958 9.866990 44 H 3.282451 4.967006 4.887848 9.817267 6.026919 45 H 2.565237 3.887208 3.496510 8.065693 4.427650 46 H 2.769201 4.826607 4.190701 8.554547 5.073903 47 H 2.702541 4.523831 4.399145 9.401418 5.565163 48 H 3.436195 5.722615 5.401371 10.225320 6.514560 21 22 23 24 25 21 C 0.000000 22 C 1.383451 0.000000 23 C 2.413198 1.404243 0.000000 24 C 2.787484 2.426295 1.402890 0.000000 25 C 2.413864 2.788463 2.413867 1.384980 0.000000 26 C 8.087853 9.136965 9.085788 7.952989 6.728320 27 C 8.787757 9.707999 9.461069 8.216008 7.113910 28 C 10.169500 11.093619 10.828416 9.565445 8.485043 29 C 10.905671 11.928414 11.791608 10.586273 9.426199 30 C 10.358513 11.477642 11.501666 10.391575 9.146067 31 C 8.996773 10.136494 10.216376 9.154997 7.879608 32 H 8.361264 8.850276 8.499252 7.590768 7.022742 33 H 9.207992 10.202002 10.244219 9.283002 8.183301 34 H 5.216557 6.101621 5.919155 4.761866 3.567515 35 H 6.806991 8.076581 8.404995 7.537237 6.159553 36 H 2.897008 4.225169 5.273797 5.300681 4.310065 37 H 1.085685 2.131799 3.391549 3.873069 3.402979 38 H 2.146724 1.084774 2.158353 3.408385 3.873217 39 H 3.872325 3.408707 2.157240 1.084853 2.147682 40 H 3.395996 3.872979 3.397448 2.142696 1.084540 41 H 8.368301 9.174844 8.795185 7.496121 6.494392 42 H 11.984977 12.998653 12.836085 11.611961 10.472253 43 H 11.069939 12.240760 12.350093 11.288899 10.012000 44 H 7.039106 8.202065 8.494435 7.679708 6.425480 45 H 5.445269 6.526594 6.763834 5.976349 4.775169 46 H 6.413509 7.399001 7.294473 6.152350 4.930544 47 H 6.733539 7.886730 8.065938 7.125003 5.826077 48 H 7.810204 8.911572 8.924275 7.819722 6.542517 26 27 28 29 30 26 C 0.000000 27 C 1.395751 0.000000 28 C 2.408633 1.386620 0.000000 29 C 2.828388 2.431530 1.386626 0.000000 30 C 2.446075 2.788992 2.382873 1.390951 0.000000 31 C 1.396152 2.380831 2.722123 2.395101 1.385380 32 H 5.488629 5.413778 6.156754 6.900783 6.958865 33 H 3.079672 3.632680 3.997846 3.921872 3.402881 34 H 3.191791 3.606469 4.992474 5.876207 5.633581 35 H 2.742902 4.023113 4.977834 5.033608 4.080313 36 H 7.272066 8.319384 9.600714 10.000830 9.155049 37 H 8.401700 9.238582 10.603109 11.224462 10.554882 38 H 10.128246 10.744298 12.130856 12.934812 12.437466 39 H 8.167255 8.247376 9.548532 10.664259 10.610219 40 H 5.880254 6.149682 7.504191 8.499210 8.312681 41 H 2.148503 1.082504 2.147964 3.406364 3.871371 42 H 3.911877 3.407041 2.148280 1.083710 2.164358 43 H 3.412848 3.872492 3.380748 2.164446 1.084051 44 H 2.776071 4.027837 4.968370 5.024418 4.086177 45 H 3.457213 4.461830 5.685580 6.121700 5.434840 46 H 3.343865 3.688879 4.794921 5.512397 5.287765 47 H 4.009082 4.732327 5.662324 5.998558 5.445716 48 H 2.666076 3.181667 3.946602 4.287394 3.913882 31 32 33 34 35 31 C 0.000000 32 H 6.296226 0.000000 33 H 2.935069 4.160634 0.000000 34 H 4.431725 5.046188 4.982483 0.000000 35 H 2.808373 7.117838 4.666250 3.507985 0.000000 36 H 7.790920 8.915818 8.426399 5.293237 5.184553 37 H 9.174601 8.879802 9.407595 5.767093 6.826442 38 H 11.082052 9.683296 11.078396 7.139631 8.950371 39 H 9.446718 7.556335 9.540089 5.016707 8.072816 40 H 7.101313 6.503193 7.531533 2.717823 5.609166 41 H 3.369816 5.105236 4.244864 3.168071 4.510268 42 H 3.389183 7.644499 4.681884 6.929889 6.040959 43 H 2.136212 7.739131 3.875543 6.554646 4.553863 44 H 2.840066 5.163921 2.687223 3.612080 2.542165 45 H 4.116930 4.618336 3.798736 2.496331 3.107930 46 H 4.289307 7.372613 6.211835 2.629415 3.060133 47 H 4.451622 8.580434 6.750164 3.893973 2.516645 48 H 3.112531 7.777738 5.650949 3.721989 2.475775 36 37 38 39 40 36 H 0.000000 37 H 2.230577 0.000000 38 H 4.671771 2.456791 0.000000 39 H 6.323765 4.957887 4.303423 0.000000 40 H 4.795973 4.299831 4.957742 2.473166 0.000000 41 H 8.248840 8.929991 10.233485 7.422757 5.480579 42 H 11.063879 12.307222 14.009619 11.651322 9.527319 43 H 9.645104 11.181377 13.167746 11.561956 9.224464 44 H 5.835979 7.081405 9.034227 8.180954 5.945369 45 H 4.782067 5.615063 7.383512 6.506748 4.391656 46 H 5.848884 6.839665 8.416000 6.391201 4.077658 47 H 5.428344 6.901211 8.801340 7.560128 5.203711 48 H 6.727340 8.083448 9.895352 8.093168 5.718674 41 42 43 44 45 41 H 0.000000 42 H 4.290514 0.000000 43 H 4.954955 2.523338 0.000000 44 H 4.509497 6.023868 4.558588 0.000000 45 H 4.526609 7.177796 6.092873 1.773424 0.000000 46 H 3.514740 6.475954 6.127563 4.736763 4.371474 47 H 4.892595 6.919968 6.034869 4.884129 4.852126 48 H 3.521390 5.191415 4.626272 4.426494 4.748235 46 47 48 46 H 0.000000 47 H 1.773553 0.000000 48 H 1.771600 1.770416 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2373146 0.0712566 0.0647126 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.4614423656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.019971 0.004036 -0.001941 Rot= 1.000000 -0.000060 -0.000150 0.000518 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2024 954. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2438 2175. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1795.28489652 A.U. after 10 cycles NFock= 10 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 -0.000111612 -0.000011680 0.000098572 2 9 -0.000016096 -0.000094528 -0.000049708 3 9 0.000044795 -0.000016341 -0.000008586 4 8 -0.000085036 -0.000249677 0.000263736 5 7 0.000084602 0.000153753 -0.000001503 6 7 0.000002506 -0.000094620 -0.000028530 7 7 0.000023503 0.000058735 -0.000077174 8 7 0.000196701 -0.000005022 -0.000115587 9 7 0.000302488 -0.000164958 -0.000102837 10 6 -0.000006917 -0.000031798 0.000087518 11 6 -0.000031112 0.000058914 -0.000101975 12 6 -0.000142376 0.000051531 0.000160293 13 6 0.000156370 0.000070262 -0.000023515 14 6 -0.000297817 -0.000134549 -0.000085095 15 6 0.000078366 0.000047725 -0.000037345 16 6 0.000204936 0.000058429 0.000031084 17 6 -0.000047400 0.000068885 0.000024387 18 6 -0.000061080 0.000049545 -0.000124996 19 6 -0.000614499 0.000329828 0.000266609 20 6 -0.000060054 0.000005820 -0.000015412 21 6 -0.000074461 0.000038666 0.000137723 22 6 -0.000068304 -0.000040747 0.000247356 23 6 0.000268049 -0.000101460 -0.000273182 24 6 0.000099413 -0.000017074 -0.000116673 25 6 0.000157522 -0.000053580 -0.000077014 26 6 -0.000062970 0.000117701 0.000047346 27 6 -0.000035375 0.000023919 -0.000076026 28 6 0.000066215 -0.000033313 -0.000009425 29 6 -0.000148396 0.000056782 0.000079171 30 6 0.000000636 0.000032646 -0.000089909 31 6 0.000059302 -0.000101720 -0.000012083 32 1 -0.000035082 -0.000009343 -0.000003415 33 1 -0.000038400 -0.000016963 0.000110028 34 1 0.000042879 0.000064297 -0.000058903 35 1 -0.000009176 -0.000026875 -0.000012676 36 1 -0.000009435 -0.000010199 -0.000009771 37 1 0.000064990 -0.000034731 -0.000002360 38 1 -0.000034767 0.000016174 -0.000023849 39 1 -0.000010229 0.000010946 -0.000038652 40 1 0.000005284 0.000005686 0.000004942 41 1 0.000016303 -0.000020297 -0.000032281 42 1 -0.000002135 0.000005109 -0.000016766 43 1 0.000029911 -0.000006647 0.000000576 44 1 0.000152500 -0.000133707 0.000106358 45 1 -0.000070399 0.000037232 -0.000041071 46 1 -0.000010526 -0.000030897 0.000003896 47 1 0.000036241 0.000062669 -0.000002484 48 1 -0.000009861 0.000015472 -0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614499 RMS 0.000110910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000639429 RMS 0.000078964 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.95D-06 DEPred=-7.24D-06 R= 5.45D-01 TightC=F SS= 1.41D+00 RLast= 5.78D-02 DXNew= 7.1352D-01 1.7339D-01 Trust test= 5.45D-01 RLast= 5.78D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00046 0.00353 0.00392 0.00771 0.00894 Eigenvalues --- 0.01088 0.01237 0.01299 0.01581 0.01589 Eigenvalues --- 0.01688 0.01764 0.01805 0.01899 0.02040 Eigenvalues --- 0.02049 0.02062 0.02124 0.02133 0.02155 Eigenvalues --- 0.02173 0.02174 0.02194 0.02203 0.02207 Eigenvalues --- 0.02211 0.02217 0.02230 0.02236 0.02245 Eigenvalues --- 0.02256 0.02260 0.02319 0.02434 0.02484 Eigenvalues --- 0.02554 0.03203 0.04317 0.04513 0.04994 Eigenvalues --- 0.05347 0.05430 0.05600 0.05649 0.05894 Eigenvalues --- 0.06860 0.07385 0.08098 0.09539 0.12664 Eigenvalues --- 0.15714 0.15967 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16008 0.16039 0.16072 0.16345 0.17855 Eigenvalues --- 0.18677 0.19539 0.21079 0.21796 0.22030 Eigenvalues --- 0.22378 0.22977 0.23323 0.23452 0.23718 Eigenvalues --- 0.23926 0.24495 0.24806 0.24960 0.24993 Eigenvalues --- 0.24999 0.25057 0.25315 0.25547 0.26240 Eigenvalues --- 0.26633 0.28498 0.29555 0.29586 0.30166 Eigenvalues --- 0.31048 0.33141 0.33740 0.34433 0.34463 Eigenvalues --- 0.34524 0.34604 0.34775 0.35046 0.35357 Eigenvalues --- 0.35387 0.35407 0.35447 0.35510 0.35538 Eigenvalues --- 0.35681 0.35839 0.35942 0.36179 0.36699 Eigenvalues --- 0.38875 0.39591 0.41450 0.42201 0.42273 Eigenvalues --- 0.42989 0.43136 0.44789 0.45203 0.46350 Eigenvalues --- 0.46668 0.46688 0.46919 0.47051 0.47360 Eigenvalues --- 0.47906 0.48205 0.49420 0.50658 0.51276 Eigenvalues --- 0.52111 0.53386 0.53868 0.56338 0.58521 Eigenvalues --- 0.63036 0.64403 1.23180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.83138331D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90148 1.08751 -0.26240 -0.47986 -0.18001 RFO-DIIS coefs: -0.00734 0.04134 -0.10071 Iteration 1 RMS(Cart)= 0.01520182 RMS(Int)= 0.00005641 Iteration 2 RMS(Cart)= 0.00008847 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29457 0.00013 -0.00099 0.00062 -0.00037 3.29420 R2 3.23674 -0.00008 0.00046 -0.00038 0.00009 3.23683 R3 2.56990 -0.00004 0.00050 -0.00023 0.00027 2.57017 R4 2.54505 0.00005 -0.00049 0.00020 -0.00029 2.54476 R5 2.66222 0.00010 -0.00040 0.00016 -0.00023 2.66198 R6 1.84045 -0.00009 0.00004 -0.00013 -0.00009 1.84036 R7 2.56819 -0.00003 -0.00020 -0.00003 -0.00023 2.56796 R8 2.55069 0.00000 0.00025 -0.00000 0.00025 2.55094 R9 2.73291 0.00008 -0.00101 0.00069 -0.00032 2.73259 R10 2.50595 -0.00001 0.00017 -0.00006 0.00011 2.50606 R11 2.56837 0.00011 -0.00032 0.00028 -0.00004 2.56833 R12 2.49950 0.00003 -0.00044 0.00016 -0.00028 2.49922 R13 2.46934 -0.00003 0.00003 0.00007 0.00010 2.46945 R14 2.60591 -0.00001 -0.00028 0.00019 -0.00008 2.60583 R15 2.20905 0.00020 -0.00026 0.00022 -0.00004 2.20901 R16 2.04360 -0.00003 0.00011 -0.00012 -0.00001 2.04358 R17 2.04508 -0.00005 0.00029 -0.00026 0.00003 2.04511 R18 2.92835 0.00017 -0.00113 0.00118 0.00005 2.92839 R19 2.06476 -0.00022 0.00051 -0.00055 -0.00004 2.06472 R20 2.06451 -0.00005 0.00055 -0.00042 0.00013 2.06464 R21 2.95272 -0.00004 -0.00086 0.00101 0.00015 2.95287 R22 2.87235 0.00015 -0.00002 0.00022 0.00020 2.87255 R23 2.88895 -0.00006 0.00007 -0.00014 -0.00007 2.88887 R24 2.83488 -0.00014 -0.00060 0.00040 -0.00020 2.83468 R25 2.06783 -0.00000 0.00049 -0.00046 0.00003 2.06786 R26 2.06463 0.00001 -0.00002 0.00002 -0.00000 2.06463 R27 2.06434 -0.00006 0.00022 -0.00028 -0.00006 2.06428 R28 2.06560 0.00000 -0.00009 0.00010 0.00002 2.06562 R29 2.59872 0.00007 0.00011 -0.00002 0.00009 2.59881 R30 2.04177 -0.00000 -0.00001 0.00002 0.00002 2.04179 R31 2.76590 0.00001 -0.00003 0.00001 -0.00001 2.76589 R32 2.69159 -0.00018 0.00066 -0.00067 -0.00001 2.69157 R33 2.65313 0.00014 -0.00046 0.00048 0.00003 2.65316 R34 2.65164 0.00017 -0.00064 0.00070 0.00005 2.65169 R35 2.61434 -0.00004 0.00010 -0.00020 -0.00010 2.61424 R36 2.05165 -0.00007 0.00028 -0.00027 0.00001 2.05166 R37 2.65363 0.00011 -0.00048 0.00053 0.00005 2.65368 R38 2.04993 -0.00002 0.00010 -0.00005 0.00004 2.04997 R39 2.65108 0.00013 -0.00037 0.00039 0.00001 2.65109 R40 2.61723 -0.00004 0.00017 -0.00024 -0.00008 2.61716 R41 2.05008 -0.00000 0.00002 0.00004 0.00006 2.05013 R42 2.04948 -0.00000 0.00006 -0.00004 0.00002 2.04950 R43 2.63759 0.00009 -0.00017 0.00015 -0.00002 2.63757 R44 2.63835 -0.00005 -0.00000 -0.00005 -0.00005 2.63829 R45 2.62033 0.00002 0.00002 0.00005 0.00008 2.62041 R46 2.04564 0.00001 -0.00017 0.00014 -0.00003 2.04561 R47 2.62034 0.00007 -0.00019 0.00022 0.00004 2.62038 R48 2.62852 -0.00010 0.00022 -0.00026 -0.00004 2.62848 R49 2.04791 0.00002 -0.00005 0.00005 0.00000 2.04792 R50 2.61799 0.00004 -0.00018 0.00011 -0.00007 2.61791 R51 2.04856 -0.00003 0.00012 -0.00011 0.00001 2.04857 A1 1.55965 -0.00006 -0.00017 0.00022 0.00004 1.55970 A2 1.85853 0.00003 0.00135 -0.00100 0.00035 1.85888 A3 1.91407 0.00007 -0.00019 0.00021 0.00002 1.91409 A4 2.10936 -0.00005 0.00217 -0.00076 0.00140 2.11076 A5 2.25677 -0.00001 -0.00171 0.00047 -0.00125 2.25553 A6 1.77596 -0.00004 0.00017 -0.00021 -0.00004 1.77592 A7 1.77953 -0.00004 0.00028 -0.00023 0.00005 1.77958 A8 1.95527 -0.00016 0.00020 -0.00038 -0.00018 1.95509 A9 2.02255 0.00003 -0.00024 0.00024 0.00000 2.02255 A10 2.11405 -0.00003 0.00010 -0.00022 -0.00011 2.11393 A11 2.14655 -0.00000 0.00013 -0.00002 0.00011 2.14666 A12 1.93262 -0.00002 -0.00000 -0.00002 -0.00003 1.93260 A13 2.14078 -0.00007 0.00020 -0.00043 -0.00023 2.14054 A14 2.20972 0.00008 -0.00016 0.00043 0.00026 2.20998 A15 1.95997 0.00000 0.00030 0.00057 0.00086 1.96083 A16 1.89693 -0.00004 -0.00168 0.00059 -0.00109 1.89584 A17 1.86511 0.00005 0.00135 -0.00025 0.00110 1.86621 A18 1.93169 0.00007 -0.00061 0.00056 -0.00006 1.93163 A19 1.91416 -0.00006 -0.00028 -0.00048 -0.00077 1.91339 A20 1.89374 -0.00004 0.00103 -0.00107 -0.00004 1.89371 A21 1.91462 -0.00007 -0.00055 0.00033 -0.00022 1.91440 A22 1.92907 -0.00002 0.00010 -0.00016 -0.00006 1.92901 A23 1.86429 0.00008 0.00069 -0.00054 0.00015 1.86444 A24 1.91011 -0.00004 -0.00059 0.00020 -0.00039 1.90972 A25 1.91447 0.00016 0.00072 0.00041 0.00113 1.91560 A26 1.93085 -0.00010 -0.00033 -0.00025 -0.00058 1.93028 A27 1.93789 0.00004 0.00025 -0.00031 -0.00006 1.93783 A28 1.93191 -0.00034 -0.00076 -0.00009 -0.00085 1.93105 A29 1.88112 0.00010 -0.00042 0.00031 -0.00011 1.88101 A30 1.92103 0.00024 -0.00124 0.00143 0.00019 1.92122 A31 1.90430 -0.00009 0.00108 -0.00073 0.00035 1.90465 A32 1.88623 0.00005 0.00117 -0.00066 0.00051 1.88674 A33 1.92346 0.00005 -0.00057 0.00039 -0.00018 1.92328 A34 1.93413 -0.00005 0.00050 -0.00053 -0.00003 1.93410 A35 1.93207 -0.00002 0.00021 -0.00004 0.00017 1.93223 A36 1.89415 0.00000 -0.00010 0.00008 -0.00003 1.89412 A37 1.89025 0.00001 -0.00042 0.00033 -0.00008 1.89016 A38 1.88859 0.00002 0.00038 -0.00022 0.00016 1.88875 A39 1.98656 0.00012 0.00027 -0.00011 0.00016 1.98672 A40 2.13629 0.00003 0.00178 -0.00060 0.00117 2.13747 A41 2.16029 -0.00015 -0.00203 0.00073 -0.00131 2.15898 A42 1.93240 -0.00001 0.00015 -0.00031 -0.00016 1.93224 A43 2.10256 -0.00001 -0.00022 0.00013 -0.00009 2.10247 A44 2.24810 0.00001 0.00006 0.00019 0.00025 2.24835 A45 1.99087 0.00010 -0.00044 0.00057 0.00014 1.99101 A46 2.08902 -0.00005 -0.00002 -0.00018 -0.00020 2.08882 A47 2.20325 -0.00005 0.00046 -0.00040 0.00006 2.20330 A48 2.11566 -0.00002 0.00038 -0.00029 0.00009 2.11575 A49 2.09740 -0.00004 0.00002 -0.00017 -0.00014 2.09726 A50 2.07012 0.00006 -0.00041 0.00046 0.00005 2.07017 A51 2.11158 -0.00001 0.00022 -0.00024 -0.00002 2.11156 A52 2.09630 0.00003 -0.00024 0.00036 0.00012 2.09642 A53 2.07525 -0.00002 0.00001 -0.00011 -0.00010 2.07515 A54 2.09291 -0.00009 0.00050 -0.00049 0.00001 2.09291 A55 2.10096 -0.00000 0.00032 -0.00030 0.00002 2.10097 A56 2.08931 0.00009 -0.00082 0.00079 -0.00002 2.08929 A57 2.09675 -0.00022 0.00040 -0.00050 -0.00010 2.09665 A58 2.09880 0.00007 0.00062 -0.00050 0.00012 2.09892 A59 2.08764 0.00015 -0.00102 0.00100 -0.00002 2.08762 A60 2.09365 -0.00008 0.00076 -0.00070 0.00006 2.09371 A61 2.08937 0.00008 -0.00081 0.00078 -0.00003 2.08934 A62 2.10015 -0.00000 0.00006 -0.00008 -0.00003 2.10013 A63 2.11046 -0.00003 -0.00005 -0.00003 -0.00008 2.11038 A64 2.08035 0.00002 -0.00035 0.00033 -0.00003 2.08033 A65 2.09235 0.00001 0.00040 -0.00030 0.00010 2.09245 A66 2.10379 0.00010 -0.00001 -0.00002 -0.00003 2.10376 A67 2.13635 -0.00001 -0.00020 0.00034 0.00013 2.13648 A68 2.04250 -0.00009 0.00024 -0.00029 -0.00006 2.04245 A69 2.09299 0.00004 -0.00016 0.00021 0.00005 2.09304 A70 2.08876 0.00002 -0.00018 0.00006 -0.00012 2.08864 A71 2.10141 -0.00005 0.00035 -0.00027 0.00007 2.10148 A72 2.07016 -0.00001 0.00018 -0.00007 0.00011 2.07027 A73 2.07477 0.00004 -0.00026 0.00025 -0.00001 2.07476 A74 2.13825 -0.00003 0.00008 -0.00018 -0.00010 2.13816 A75 2.06232 0.00001 -0.00003 0.00010 0.00007 2.06239 A76 2.10026 -0.00001 -0.00014 0.00000 -0.00014 2.10013 A77 2.12060 -0.00001 0.00017 -0.00010 0.00007 2.12066 A78 2.08111 -0.00001 0.00002 -0.00008 -0.00006 2.08105 A79 2.12027 -0.00001 0.00020 -0.00012 0.00008 2.12035 A80 2.08181 0.00002 -0.00022 0.00020 -0.00002 2.08178 A81 2.08094 -0.00005 0.00002 -0.00003 -0.00001 2.08093 A82 2.05294 -0.00003 0.00015 -0.00025 -0.00010 2.05284 A83 2.14919 0.00008 -0.00014 0.00025 0.00010 2.14929 A84 3.13354 0.00064 0.00437 0.00184 0.00621 3.13975 A85 3.14115 0.00010 0.00093 -0.00033 0.00061 3.14176 D1 -0.00058 0.00002 0.00103 -0.00184 -0.00080 -0.00138 D2 3.13120 0.00006 0.00206 0.00002 0.00208 3.13328 D3 0.00486 -0.00002 -0.00136 0.00199 0.00063 0.00549 D4 -3.12120 -0.00000 -0.00068 0.00130 0.00062 -3.12059 D5 1.22695 -0.00013 0.00766 -0.00289 0.00477 1.23172 D6 -0.88085 -0.00002 0.00869 -0.00325 0.00544 -0.87541 D7 -2.98240 0.00007 0.00862 -0.00253 0.00609 -2.97632 D8 0.00790 0.00001 -0.00092 0.00052 -0.00041 0.00750 D9 3.07395 -0.00001 0.00218 -0.00042 0.00179 3.07574 D10 -0.00994 -0.00000 0.00110 -0.00054 0.00055 -0.00939 D11 -3.13942 0.00003 -0.00117 0.00141 0.00024 -3.13918 D12 -3.06771 0.00001 -0.00262 0.00057 -0.00204 -3.06975 D13 0.08600 0.00005 -0.00489 0.00253 -0.00235 0.08365 D14 -1.55179 0.00010 0.00588 0.00301 0.00889 -1.54291 D15 2.58829 0.00003 0.00765 0.00151 0.00916 2.59744 D16 0.54782 0.00007 0.00658 0.00259 0.00917 0.55699 D17 1.49782 0.00009 0.00982 0.00184 0.01165 1.50948 D18 -0.64528 0.00002 0.01159 0.00033 0.01192 -0.63336 D19 -2.68575 0.00006 0.01052 0.00141 0.01193 -2.67381 D20 -0.00369 -0.00001 0.00050 -0.00035 0.00015 -0.00354 D21 3.12965 0.00000 0.00035 -0.00013 0.00022 3.12987 D22 -0.00196 0.00001 0.00012 0.00005 0.00016 -0.00179 D23 -3.13513 -0.00000 0.00027 -0.00018 0.00009 -3.13504 D24 0.00703 -0.00001 -0.00072 0.00030 -0.00042 0.00661 D25 3.13591 -0.00004 0.00166 -0.00176 -0.00010 3.13581 D26 -0.00390 -0.00001 -0.00041 0.00114 0.00073 -0.00316 D27 -3.13552 -0.00005 -0.00148 -0.00074 -0.00221 -3.13773 D28 0.00784 -0.00000 -0.00068 0.00045 -0.00023 0.00760 D29 3.13924 0.00000 0.00001 -0.00047 -0.00046 3.13878 D30 0.99998 0.00011 0.01181 0.00022 0.01203 1.01201 D31 3.11922 0.00002 0.01121 0.00035 0.01156 3.13078 D32 -1.04262 -0.00003 0.01087 0.00044 0.01131 -1.03131 D33 3.12336 0.00013 0.00942 0.00177 0.01119 3.13455 D34 -1.04059 0.00003 0.00881 0.00191 0.01072 -1.02986 D35 1.08076 -0.00002 0.00848 0.00199 0.01047 1.09123 D36 -1.07099 0.00008 0.01012 0.00049 0.01062 -1.06037 D37 1.04825 -0.00001 0.00952 0.00063 0.01015 1.05840 D38 -3.11359 -0.00007 0.00918 0.00071 0.00990 -3.10369 D39 -1.01625 -0.00009 0.00221 -0.00039 0.00182 -1.01443 D40 1.12282 0.00000 0.00027 0.00116 0.00143 1.12424 D41 -3.10101 -0.00007 0.00101 0.00049 0.00150 -3.09951 D42 -3.12674 0.00004 0.00321 -0.00082 0.00239 -3.12435 D43 -0.98767 0.00013 0.00127 0.00072 0.00200 -0.98568 D44 1.07169 0.00006 0.00201 0.00005 0.00207 1.07376 D45 1.04502 -0.00007 0.00292 -0.00131 0.00160 1.04662 D46 -3.09910 0.00002 0.00098 0.00023 0.00121 -3.09789 D47 -1.03974 -0.00005 0.00172 -0.00043 0.00128 -1.03846 D48 -0.02197 -0.00007 0.00113 -0.00136 -0.00023 -0.02220 D49 -3.12723 -0.00012 0.00056 -0.00225 -0.00169 -3.12892 D50 2.05196 -0.00002 0.00126 -0.00105 0.00021 2.05217 D51 -1.05330 -0.00007 0.00069 -0.00194 -0.00125 -1.05455 D52 -2.12238 -0.00003 0.00077 -0.00069 0.00009 -2.12229 D53 1.05555 -0.00008 0.00021 -0.00158 -0.00137 1.05417 D54 1.01383 -0.00009 -0.00357 0.00264 -0.00092 1.01291 D55 3.11073 -0.00009 -0.00375 0.00265 -0.00110 3.10963 D56 -1.07687 -0.00012 -0.00281 0.00201 -0.00081 -1.07768 D57 -1.13152 0.00014 -0.00191 0.00198 0.00007 -1.13145 D58 0.96538 0.00014 -0.00209 0.00199 -0.00010 0.96527 D59 3.06096 0.00012 -0.00115 0.00134 0.00019 3.06115 D60 3.08467 -0.00000 -0.00325 0.00238 -0.00087 3.08379 D61 -1.10162 -0.00000 -0.00343 0.00238 -0.00105 -1.10267 D62 0.99397 -0.00003 -0.00250 0.00174 -0.00076 0.99321 D63 2.29916 -0.00003 -0.01121 -0.00093 -0.01214 2.28702 D64 -0.85323 0.00001 -0.01006 0.00110 -0.00896 -0.86219 D65 -1.83516 -0.00005 -0.01227 -0.00040 -0.01267 -1.84783 D66 1.29563 -0.00001 -0.01113 0.00163 -0.00949 1.28614 D67 0.24292 0.00001 -0.01098 -0.00086 -0.01183 0.23109 D68 -2.90948 0.00005 -0.00983 0.00118 -0.00865 -2.91813 D69 -0.00817 0.00002 0.00145 -0.00182 -0.00037 -0.00854 D70 -3.13878 0.00001 0.00071 -0.00083 -0.00013 -3.13891 D71 3.11625 -0.00000 0.00070 -0.00106 -0.00036 3.11589 D72 -0.01436 -0.00001 -0.00004 -0.00007 -0.00012 -0.01448 D73 3.00939 -0.00002 0.00305 -0.00107 0.00198 3.01137 D74 -0.13507 -0.00001 0.00299 -0.00107 0.00192 -0.13315 D75 -0.14374 -0.00001 0.00383 -0.00211 0.00173 -0.14201 D76 2.99499 -0.00001 0.00377 -0.00211 0.00166 2.99665 D77 3.13391 0.00000 -0.00015 0.00000 -0.00015 3.13376 D78 -0.01877 0.00000 -0.00041 0.00029 -0.00012 -0.01889 D79 -0.00486 -0.00000 -0.00009 0.00000 -0.00009 -0.00495 D80 3.12564 -0.00000 -0.00035 0.00029 -0.00006 3.12559 D81 -3.13511 -0.00000 0.00020 -0.00005 0.00015 -3.13495 D82 -0.00030 -0.00000 0.00027 -0.00012 0.00014 -0.00016 D83 0.00370 0.00000 0.00014 -0.00005 0.00009 0.00379 D84 3.13850 0.00000 0.00021 -0.00012 0.00008 3.13858 D85 0.00248 0.00000 -0.00008 0.00007 -0.00001 0.00247 D86 3.13920 0.00000 0.00002 0.00012 0.00014 3.13934 D87 -3.12816 0.00000 0.00018 -0.00022 -0.00004 -3.12820 D88 0.00857 -0.00000 0.00027 -0.00017 0.00011 0.00867 D89 3.14146 -0.00001 0.00028 -0.00006 0.00022 -3.14150 D90 0.00115 -0.00000 0.00020 -0.00010 0.00010 0.00124 D91 0.00470 -0.00000 0.00019 -0.00011 0.00008 0.00478 D92 -3.13561 -0.00000 0.00010 -0.00015 -0.00005 -3.13566 D93 3.14058 0.00001 -0.00023 0.00002 -0.00021 3.14036 D94 0.00099 0.00000 -0.00035 0.00014 -0.00020 0.00079 D95 -0.00229 0.00000 -0.00015 0.00006 -0.00009 -0.00238 D96 3.14131 0.00000 -0.00026 0.00018 -0.00008 3.14123 D97 -0.00016 -0.00000 -0.00002 0.00002 -0.00001 -0.00017 D98 -3.13492 -0.00000 -0.00009 0.00009 0.00000 -3.13492 D99 3.13941 -0.00000 0.00009 -0.00011 -0.00002 3.13939 D100 0.00466 -0.00000 0.00002 -0.00003 -0.00001 0.00465 D101 -3.10835 -0.00001 -0.00148 0.00032 -0.00116 -3.10951 D102 0.02561 -0.00001 -0.00173 0.00056 -0.00117 0.02443 D103 -0.00119 0.00004 -0.00095 0.00118 0.00023 -0.00096 D104 3.13277 0.00004 -0.00120 0.00141 0.00021 3.13298 D105 -0.01671 -0.00003 0.00017 0.00124 0.00141 -0.01530 D106 3.10783 0.00002 0.00196 -0.00079 0.00117 3.10900 D107 -3.12318 -0.00008 -0.00037 0.00037 0.00000 -3.12317 D108 0.00137 -0.00004 0.00141 -0.00166 -0.00024 0.00113 D109 3.14074 -0.00001 0.00032 -0.00033 -0.00000 3.14074 D110 0.00055 -0.00001 -0.00001 -0.00007 -0.00008 0.00048 D111 0.00684 -0.00001 0.00058 -0.00056 0.00002 0.00686 D112 -3.13335 -0.00001 0.00024 -0.00030 -0.00006 -3.13341 D113 -3.14018 -0.00002 0.00024 -0.00040 -0.00015 -3.14033 D114 -0.00028 0.00000 0.00003 -0.00004 -0.00001 -0.00028 D115 0.00001 -0.00001 0.00058 -0.00066 -0.00008 -0.00007 D116 3.13991 0.00001 0.00036 -0.00030 0.00007 3.13998 D117 0.00012 0.00001 -0.00015 0.00022 0.00007 0.00019 D118 3.13876 0.00002 0.00015 -0.00006 0.00009 3.13885 D119 -3.13976 -0.00000 0.00007 -0.00015 -0.00008 -3.13984 D120 -0.00112 0.00001 0.00037 -0.00042 -0.00005 -0.00117 D121 3.12396 0.00006 0.00088 -0.00103 -0.00015 3.12381 D122 -0.00084 0.00001 -0.00087 0.00097 0.00009 -0.00075 D123 -0.01475 0.00005 0.00059 -0.00076 -0.00017 -0.01492 D124 -3.13955 0.00000 -0.00116 0.00124 0.00007 -3.13948 Item Value Threshold Converged? Maximum Force 0.000639 0.000002 NO RMS Force 0.000079 0.000001 NO Maximum Displacement 0.073133 0.000006 NO RMS Displacement 0.015213 0.000004 NO Predicted change in Energy=-8.243363D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.917893 8.079011 6.727059 2 9 0 -1.983766 10.820247 2.888015 3 9 0 2.367374 9.468362 -0.062891 4 8 0 1.133184 8.398466 4.439849 5 7 0 1.121624 11.219989 5.015469 6 7 0 2.236912 10.972949 5.751493 7 7 0 2.591992 12.690944 4.301709 8 7 0 -0.470458 7.337222 6.510217 9 7 0 3.645238 4.073663 12.050714 10 6 0 3.078009 11.884208 5.281563 11 6 0 1.358116 12.236625 4.159461 12 6 0 -0.053278 10.386819 5.143589 13 6 0 -0.018857 9.168511 4.186550 14 6 0 -1.307992 8.309717 4.392230 15 6 0 -1.300490 7.082114 3.481222 16 6 0 -1.438411 7.886601 5.825446 17 6 0 -2.157612 7.371109 8.088940 18 6 0 -0.854152 7.040420 7.801021 19 6 0 2.880067 4.581034 11.327145 20 6 0 0.102198 6.415223 8.715776 21 6 0 -0.199241 6.240202 10.075812 22 6 0 0.704739 5.640314 10.934150 23 6 0 1.945979 5.199364 10.447469 24 6 0 2.260099 5.372876 9.091245 25 6 0 1.346632 5.973576 8.241071 26 6 0 0.080181 9.648186 2.747531 27 6 0 1.189777 9.322179 1.966119 28 6 0 1.285021 9.798265 0.667236 29 6 0 0.310067 10.600791 0.094347 30 6 0 -0.800886 10.933735 0.862216 31 6 0 -0.894034 10.457193 2.159675 32 1 0 4.082963 11.971050 5.671426 33 1 0 0.608393 12.608325 3.473192 34 1 0 0.995069 7.969686 5.303278 35 1 0 -2.169929 8.936049 4.142848 36 1 0 -2.706075 7.225536 9.008399 37 1 0 -1.148882 6.586270 10.472225 38 1 0 0.462454 5.511926 11.983721 39 1 0 3.218709 5.033124 8.713613 40 1 0 1.588185 6.101514 7.191532 41 1 0 1.974982 8.703867 2.381963 42 1 0 0.421317 10.954567 -0.923934 43 1 0 -1.593857 11.559734 0.469155 44 1 0 -0.937959 10.999918 4.955896 45 1 0 -0.085508 10.039421 6.178947 46 1 0 -0.414068 6.473675 3.675479 47 1 0 -2.187393 6.467388 3.650879 48 1 0 -1.287900 7.381045 2.429890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808870 0.000000 3 F 8.715949 5.428431 0.000000 4 O 4.663111 4.241295 4.789840 0.000000 5 N 5.395645 3.785405 5.514511 2.879665 0.000000 6 N 5.991546 5.102641 6.007318 3.092991 1.358907 7 N 7.583607 5.141556 5.430030 4.535701 2.198897 8 N 2.566556 5.248038 7.469993 2.825655 4.454758 9 N 9.351942 12.694769 13.321980 9.107119 10.340856 10 C 7.247056 5.699355 5.908004 4.079366 2.083132 11 C 6.493270 3.845890 5.148800 3.854955 1.349898 12 C 4.004919 3.000376 5.814684 2.420018 1.446023 13 C 4.005696 2.876681 4.882803 1.408662 2.489250 14 C 2.845423 3.003680 5.890575 2.443252 3.842023 15 C 3.761018 3.846089 5.630998 2.928226 5.034139 16 C 1.743214 4.187147 7.187384 2.965634 4.280341 17 C 1.712855 6.243108 9.556480 5.020026 5.917219 18 C 2.547763 6.300853 8.838227 4.134159 5.397387 19 C 8.186146 11.567349 12.404909 8.065931 9.327653 20 C 3.980470 7.597255 9.566487 4.824908 6.149576 21 C 4.688969 8.707798 10.945402 6.180415 7.221498 22 C 6.063854 9.939822 11.762365 7.068728 8.144775 23 C 6.766910 10.206986 11.352074 6.854662 8.150713 24 C 6.302709 9.282473 10.029094 5.662121 7.217812 25 C 4.991119 7.952168 9.067041 4.513861 6.162791 26 C 5.223735 2.377675 3.627955 2.352564 2.949358 27 C 6.409756 3.628426 2.350529 2.641172 3.592334 28 C 7.572436 4.081822 1.346629 4.026798 4.577677 29 C 7.795637 3.621382 2.353643 4.940763 5.025880 30 C 6.857664 2.348605 3.611234 4.792460 4.585575 31 C 5.532879 1.360075 4.068706 3.680647 3.577749 32 H 8.079252 6.773250 6.487610 4.793885 3.124724 33 H 6.598260 3.202958 5.045520 4.351178 2.137639 34 H 4.165379 4.778352 5.738033 0.973878 3.265474 35 H 2.823492 2.271446 6.209567 3.359726 4.100265 36 H 2.444954 7.134619 10.632896 6.081721 6.822787 37 H 4.402720 8.726043 11.474283 6.699361 7.510175 38 H 6.756417 10.811759 12.821973 8.105061 9.031779 39 H 7.133142 9.720809 9.870316 5.825805 7.506753 40 H 4.942769 7.317481 8.035512 3.613139 5.581373 41 H 6.573472 4.517393 2.591474 2.244279 3.740915 42 H 8.829317 4.509259 2.595638 5.984193 5.986433 43 H 7.282161 2.559249 4.510905 5.761664 5.306433 44 H 3.948272 2.324247 6.201542 3.365039 2.072163 45 H 3.487985 3.878570 6.730771 2.683730 2.050509 46 H 4.261266 4.687936 5.538951 2.585163 5.165406 47 H 3.548781 4.423891 6.598776 3.921450 5.949699 48 H 4.648623 3.538675 4.892022 3.307072 5.218095 6 7 8 9 10 6 N 0.000000 7 N 2.275844 0.000000 8 N 4.596088 6.551217 0.000000 9 N 9.447948 11.636751 7.634585 0.000000 10 C 1.326149 1.359099 5.897142 10.351221 0.000000 11 C 2.214435 1.322532 5.733574 11.581742 2.083589 12 C 2.440915 3.607660 3.367751 10.061975 3.473639 13 C 3.285353 4.386039 2.992823 10.061220 4.262001 14 C 4.637536 5.866278 2.476505 10.056393 5.727556 15 C 5.727647 6.876306 3.151007 10.341528 6.743336 16 C 4.799897 6.453499 1.306775 8.895839 6.055966 17 C 6.144001 8.074807 2.310844 7.761564 7.460640 18 C 5.405555 7.486623 1.378945 6.863385 6.728435 19 C 8.506358 10.733611 6.482700 1.168959 9.482858 20 C 5.840963 8.066458 2.458152 5.399801 7.110490 21 C 6.858095 9.096336 3.740385 4.834683 8.098147 22 C 7.592397 9.862170 4.881780 3.513922 8.750449 23 C 7.447894 9.711410 5.090340 2.593276 8.523803 24 C 6.520375 8.752367 4.239847 3.516394 7.588155 25 C 5.655469 7.886225 2.856082 4.838042 6.833149 26 C 3.928139 4.240642 4.449895 11.416399 4.517531 27 C 4.260351 4.332409 5.229269 11.630790 4.595823 28 C 5.304305 4.825470 6.578668 12.958599 5.371963 29 C 5.987865 5.222817 7.240406 14.024318 6.017963 30 C 5.756282 5.140964 6.704029 13.856807 5.956497 31 C 4.792701 4.661580 5.370368 12.616938 5.249732 32 H 2.100123 2.148806 6.550539 10.161479 1.081418 33 H 3.243021 2.151263 6.178346 12.475447 3.145402 34 H 3.280649 5.083658 2.001120 8.229842 4.434252 35 H 5.114386 6.066331 3.323986 10.954146 6.126106 36 H 7.005973 8.949477 3.354307 7.715515 8.309522 37 H 7.279551 9.451797 4.089217 5.638122 8.536845 38 H 8.474205 10.727840 5.844765 3.493309 9.610725 39 H 6.709665 8.860017 4.875836 3.498391 7.663949 40 H 5.121078 7.264937 2.495831 5.652902 6.269538 41 H 4.070759 4.467987 4.989025 10.849576 4.442850 42 H 6.917951 5.918967 8.315470 15.036024 6.813988 43 H 6.551504 5.787006 7.455606 14.752014 6.714975 44 H 3.273149 3.968386 4.006221 10.923147 4.125049 45 H 2.539257 4.209941 2.749510 9.164409 3.770461 46 H 5.619698 6.934191 2.963888 9.611587 6.636865 47 H 6.654859 7.873929 3.446780 10.502702 7.728230 48 H 6.029853 6.837565 4.161634 11.306410 6.889970 11 12 13 14 15 11 C 0.000000 12 C 2.526326 0.000000 13 C 3.363051 1.549640 0.000000 14 C 4.752148 2.540314 1.562593 0.000000 15 C 5.839278 3.903853 2.548160 1.528725 0.000000 16 C 5.433119 2.938471 2.518811 1.500049 2.482259 17 C 7.174565 4.711456 4.799330 3.907493 4.695662 18 C 6.719794 4.347612 4.276785 3.665644 4.342997 19 C 10.597174 8.974855 8.968657 8.918294 9.235311 20 C 7.498403 5.343994 5.301805 4.926540 5.460113 21 C 8.566542 6.445351 6.579584 6.149416 6.738707 22 C 9.478113 7.525589 7.648652 7.346667 7.851488 23 C 9.455562 7.683610 7.669017 7.545101 7.912832 24 C 8.499830 6.787880 6.607308 6.590679 6.860878 25 C 7.475657 5.570535 5.339598 5.226678 5.558082 26 C 3.213515 2.510873 1.520090 2.534474 3.004876 27 C 3.651450 3.574208 2.532731 3.626285 3.676256 28 C 4.259880 4.709053 3.805557 4.776513 4.688375 29 C 4.505498 5.066818 4.348073 5.132147 5.142558 30 C 4.150980 4.380433 3.844318 4.427598 4.684419 31 C 3.498242 3.100897 2.556337 3.125270 3.647307 32 H 3.127516 4.460592 5.184979 6.641091 7.594751 33 H 1.082225 2.857118 3.568564 4.795330 5.846615 34 H 4.432480 2.639519 1.926735 2.499944 3.062231 35 H 4.831271 2.754347 2.164037 1.094266 2.151917 36 H 8.070989 5.654007 5.852053 4.943592 5.704904 37 H 8.835300 6.636179 6.888732 6.321544 7.010204 38 H 10.355811 8.415341 8.625436 8.282080 8.824169 39 H 8.723103 7.218935 6.933798 7.064095 7.211063 40 H 6.847333 5.025167 4.584645 4.593484 4.803375 41 H 4.002549 3.817426 2.729070 3.869683 3.816696 42 H 5.325614 6.112480 5.431464 6.184443 6.112766 43 H 4.773959 5.059590 4.692291 5.102435 5.404414 44 H 2.726850 1.092602 2.188765 2.773413 4.201818 45 H 3.315128 1.092561 2.175448 2.771047 4.183248 46 H 6.048675 4.195022 2.771196 2.164228 1.092556 47 H 6.790684 4.705802 3.505076 2.171895 1.092369 48 H 5.793917 4.233572 2.809156 2.171086 1.093077 16 17 18 19 20 16 C 0.000000 17 C 2.430305 0.000000 18 C 2.227168 1.375231 0.000000 19 C 7.735937 6.606717 5.694429 0.000000 20 C 3.590604 2.532466 1.463644 4.230846 0.000000 21 C 4.723534 3.010286 2.498785 3.714945 1.403992 22 C 5.978106 4.391347 3.769209 2.451239 2.425845 23 C 6.327593 5.207552 4.270118 1.424319 2.806528 24 C 5.537439 4.951133 3.760843 2.451658 2.425696 25 C 4.153477 3.775707 2.485005 3.716780 1.403215 26 C 3.857832 6.222817 5.762915 10.350130 6.787672 27 C 4.884943 7.245731 6.590156 10.628469 7.429071 28 C 6.138296 8.533727 7.941830 11.974863 8.810394 29 C 6.577956 8.968489 8.568808 13.000697 9.585991 30 C 5.858765 8.170590 7.956617 12.783621 9.105543 31 C 4.510230 6.802700 6.595507 11.524565 7.766110 32 H 6.869644 8.120874 7.295299 9.383307 7.482096 33 H 5.658373 7.508951 7.202132 11.457857 8.129910 34 H 2.490259 4.249424 3.243744 7.164019 3.854701 35 H 2.113669 4.245094 4.325148 9.802180 5.694628 36 H 3.489293 1.080468 2.218479 6.601134 2.937454 37 H 4.833967 2.704358 2.725517 4.580862 2.163231 38 H 6.868531 5.048824 4.643783 2.672547 3.409574 39 H 6.178398 5.895864 4.631442 2.673876 3.409229 40 H 3.770014 4.055638 2.686639 4.591745 2.151718 41 H 4.916986 7.171064 6.335396 9.891067 6.990164 42 H 7.643634 10.036131 9.647394 14.026985 10.659807 43 H 6.496609 8.713410 8.644514 13.660681 9.866578 44 H 3.270980 4.946894 4.876410 9.816935 6.019805 45 H 2.567089 3.880925 3.495132 8.067997 4.427815 46 H 2.769115 4.829490 4.187479 8.542916 5.067006 47 H 2.702570 4.529237 4.396542 9.389492 5.558609 48 H 3.436283 5.725499 5.399372 10.216319 6.509804 21 22 23 24 25 21 C 0.000000 22 C 1.383399 0.000000 23 C 2.413182 1.404269 0.000000 24 C 2.787469 2.426307 1.402897 0.000000 25 C 2.413936 2.788506 2.413879 1.384940 0.000000 26 C 8.086787 9.136403 9.086378 7.954434 6.729461 27 C 8.786072 9.706543 9.460589 8.216447 7.114265 28 C 10.167800 11.092106 10.827729 9.565499 8.484988 29 C 10.904300 11.927423 11.791470 10.586684 9.426277 30 C 10.357682 11.477416 11.502407 10.392771 9.146722 31 C 8.996164 10.136558 10.217532 9.156718 7.880786 32 H 8.401101 8.898701 8.557629 7.652051 7.075329 33 H 9.208683 10.209229 10.262670 9.308189 8.203510 34 H 5.214841 6.100573 5.919596 4.763656 3.569129 35 H 6.808175 8.077584 8.405460 7.537107 6.159373 36 H 2.897321 4.225530 5.274268 5.301141 4.310526 37 H 1.085690 2.131694 3.391502 3.873058 3.403091 38 H 2.146706 1.084797 2.158382 3.408414 3.873283 39 H 3.872339 3.408740 2.157251 1.084883 2.147654 40 H 3.396056 3.873031 3.397502 2.142730 1.084550 41 H 8.366134 9.172719 8.794019 7.496082 6.494494 42 H 11.983519 12.997529 12.835722 11.612071 10.472048 43 H 11.069337 12.240882 12.351174 11.290289 10.012708 44 H 7.029518 8.195324 8.492402 7.680643 6.424628 45 H 5.443579 6.525994 6.765602 5.979966 4.778543 46 H 6.408192 7.391517 7.283786 6.139499 4.918820 47 H 6.729348 7.880008 8.055203 7.111662 5.814039 48 H 7.806844 8.906357 8.916237 7.809910 6.533877 26 27 28 29 30 26 C 0.000000 27 C 1.395739 0.000000 28 C 2.408690 1.386660 0.000000 29 C 2.828372 2.431516 1.386645 0.000000 30 C 2.446084 2.788988 2.382922 1.390931 0.000000 31 C 1.396124 2.380754 2.722102 2.395007 1.385341 32 H 5.474223 5.395956 6.131182 6.871401 6.932279 33 H 3.093221 3.661699 4.028357 3.941546 3.406981 34 H 3.191587 3.606075 4.992060 5.875789 5.633300 35 H 2.741723 4.021800 4.975940 5.031114 4.077693 36 H 7.268489 8.316688 9.598062 9.997489 9.150999 37 H 8.399811 9.236253 10.600878 11.222533 10.553380 38 H 10.127290 10.742411 12.128981 12.933560 12.437038 39 H 8.169657 8.248711 9.549341 10.665405 10.612200 40 H 5.882356 6.151126 7.504953 8.499830 8.313739 41 H 2.148406 1.082489 2.148033 3.406384 3.871355 42 H 3.911861 3.406997 2.148218 1.083711 2.164381 43 H 3.412831 3.872489 3.380820 2.164481 1.084055 44 H 2.782205 4.034952 4.977773 5.035030 4.096509 45 H 3.457620 4.459676 5.684669 6.123232 5.438675 46 H 3.344083 3.688930 4.794719 5.511984 5.287364 47 H 4.009415 4.732180 5.661672 5.997603 5.444933 48 H 2.666921 3.181504 3.945862 4.286610 3.913616 31 32 33 34 35 31 C 0.000000 32 H 6.276515 0.000000 33 H 2.934277 4.160647 0.000000 34 H 4.431550 5.067695 5.001570 0.000000 35 H 2.806201 7.116631 4.653292 3.506803 0.000000 36 H 7.786663 8.930080 8.402299 5.289627 5.185257 37 H 9.173193 8.911550 9.398916 5.764406 6.828250 38 H 11.081859 9.730028 11.081935 7.138108 8.951723 39 H 9.449301 7.624740 9.573894 5.019797 8.072307 40 H 7.103023 6.556378 7.558085 2.721646 5.608251 41 H 3.369691 5.092998 4.278218 3.167543 4.509425 42 H 3.389126 7.611810 4.701556 6.929421 6.038316 43 H 2.136166 7.710972 3.869585 6.554367 4.551001 44 H 2.848742 5.163791 2.678916 3.611035 2.537391 45 H 4.121018 4.622219 3.794980 2.493641 3.115757 46 H 4.289108 7.377548 6.222563 2.621726 3.060191 47 H 4.451406 8.584304 6.749749 3.887852 2.517266 48 H 3.113010 7.773150 5.657638 3.716827 2.475932 36 37 38 39 40 36 H 0.000000 37 H 2.230761 0.000000 38 H 4.672106 2.456673 0.000000 39 H 6.324290 4.957906 4.303464 0.000000 40 H 4.796364 4.299938 4.957818 2.473216 0.000000 41 H 8.246661 8.927210 10.230835 7.423678 5.482135 42 H 11.060628 12.305282 14.008269 11.652090 9.527565 43 H 9.640591 11.180105 13.167750 11.564105 9.225395 44 H 5.813344 7.067861 9.026047 8.185411 5.947590 45 H 4.774005 5.611350 7.381997 6.511942 4.397009 46 H 5.853088 6.837279 8.409527 6.376131 4.063268 47 H 5.435701 6.900971 8.796071 7.544159 5.188938 48 H 6.731433 8.082706 9.891058 8.081302 5.708091 41 42 43 44 45 41 H 0.000000 42 H 4.290511 0.000000 43 H 4.954940 2.523460 0.000000 44 H 4.514666 6.035072 4.568856 0.000000 45 H 4.521770 7.179504 6.098212 1.773437 0.000000 46 H 3.514897 6.475405 6.127023 4.732949 4.369193 47 H 4.892582 6.918747 6.033875 4.879343 4.854737 48 H 3.521158 5.190339 4.625963 4.427121 4.750593 46 47 48 46 H 0.000000 47 H 1.773507 0.000000 48 H 1.771552 1.770500 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2374361 0.0711098 0.0647265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.3334957557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.010906 0.003776 -0.003252 Rot= 1.000000 -0.000087 -0.000061 0.000309 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 625. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 2828 2381. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 625. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2419 622. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28490588 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 -0.000148627 -0.000077464 0.000071762 2 9 0.000093721 -0.000050480 -0.000032887 3 9 0.000140898 -0.000048465 -0.000061902 4 8 0.000006781 -0.000280765 0.000183933 5 7 0.000063813 0.000338787 -0.000072546 6 7 0.000014331 -0.000103076 0.000003796 7 7 0.000096855 0.000120281 -0.000089556 8 7 0.000135429 -0.000026198 -0.000065487 9 7 0.000172530 -0.000133497 0.000112346 10 6 0.000000962 -0.000088231 0.000100272 11 6 -0.000117552 -0.000057035 -0.000099047 12 6 -0.000167341 -0.000059388 0.000115210 13 6 0.000122061 0.000113410 -0.000094104 14 6 -0.000394590 -0.000158174 -0.000086939 15 6 0.000104225 0.000060475 -0.000023463 16 6 0.000287969 0.000117319 0.000013818 17 6 -0.000024797 0.000111213 0.000000374 18 6 -0.000058741 0.000010066 -0.000084096 19 6 -0.000294365 0.000253376 -0.000182191 20 6 -0.000064092 -0.000004421 -0.000005105 21 6 -0.000108465 0.000071394 0.000117815 22 6 -0.000028842 -0.000055104 0.000228976 23 6 0.000041393 -0.000041214 -0.000022654 24 6 0.000207141 -0.000062571 -0.000097404 25 6 0.000108597 -0.000047110 -0.000052760 26 6 -0.000096892 0.000113254 0.000090322 27 6 -0.000004814 0.000061682 -0.000070492 28 6 -0.000046891 0.000005474 0.000087486 29 6 -0.000139567 0.000037408 0.000056213 30 6 0.000005602 0.000030708 -0.000099183 31 6 0.000011976 -0.000087359 0.000050299 32 1 -0.000035386 -0.000005836 -0.000007978 33 1 -0.000038438 -0.000006575 0.000139221 34 1 0.000051998 0.000072488 -0.000004228 35 1 0.000010167 -0.000069045 0.000017928 36 1 0.000002534 -0.000006372 -0.000012538 37 1 0.000063840 -0.000035641 -0.000021184 38 1 -0.000033956 0.000021885 -0.000040510 39 1 -0.000023737 0.000013956 -0.000026008 40 1 0.000006010 0.000001434 0.000010855 41 1 0.000028488 -0.000032490 -0.000043600 42 1 -0.000009027 0.000010860 -0.000016624 43 1 0.000036677 -0.000006732 -0.000002431 44 1 0.000120667 -0.000108653 0.000067595 45 1 -0.000080007 0.000048889 -0.000056237 46 1 -0.000023265 -0.000045342 -0.000003987 47 1 0.000020395 0.000059710 -0.000007139 48 1 -0.000015671 0.000023167 0.000014060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394590 RMS 0.000099779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292317 RMS 0.000062503 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -9.35D-06 DEPred=-8.24D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.16D-02 DXNew= 7.1352D-01 1.5466D-01 Trust test= 1.13D+00 RLast= 5.16D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00030 0.00391 0.00408 0.00713 0.00940 Eigenvalues --- 0.01102 0.01214 0.01281 0.01554 0.01602 Eigenvalues --- 0.01730 0.01791 0.01810 0.01909 0.02044 Eigenvalues --- 0.02049 0.02123 0.02132 0.02133 0.02158 Eigenvalues --- 0.02174 0.02174 0.02187 0.02203 0.02209 Eigenvalues --- 0.02217 0.02230 0.02236 0.02244 0.02255 Eigenvalues --- 0.02259 0.02317 0.02393 0.02469 0.02529 Eigenvalues --- 0.02735 0.03167 0.04320 0.04502 0.04991 Eigenvalues --- 0.05401 0.05444 0.05619 0.05664 0.05905 Eigenvalues --- 0.07060 0.07837 0.08542 0.09548 0.12641 Eigenvalues --- 0.15683 0.15975 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16007 Eigenvalues --- 0.16012 0.16055 0.16149 0.16308 0.17695 Eigenvalues --- 0.18647 0.19201 0.21168 0.21953 0.22142 Eigenvalues --- 0.22477 0.23086 0.23215 0.23559 0.23771 Eigenvalues --- 0.23924 0.24392 0.24741 0.24981 0.24994 Eigenvalues --- 0.25000 0.25067 0.25302 0.25744 0.26486 Eigenvalues --- 0.26864 0.28133 0.29285 0.29616 0.30100 Eigenvalues --- 0.30973 0.33597 0.33970 0.34414 0.34477 Eigenvalues --- 0.34526 0.34570 0.34789 0.34933 0.35311 Eigenvalues --- 0.35396 0.35428 0.35458 0.35503 0.35532 Eigenvalues --- 0.35679 0.35788 0.35936 0.36328 0.37229 Eigenvalues --- 0.38466 0.39676 0.41456 0.42110 0.42275 Eigenvalues --- 0.42902 0.43129 0.45076 0.45176 0.46113 Eigenvalues --- 0.46665 0.46705 0.46894 0.47146 0.47413 Eigenvalues --- 0.47960 0.48479 0.48796 0.50207 0.51503 Eigenvalues --- 0.52574 0.53385 0.53803 0.58084 0.59341 Eigenvalues --- 0.63068 0.64953 1.23552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.65881309D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.91603 -0.57469 1.04851 -0.64802 -0.63610 RFO-DIIS coefs: -0.14033 0.03083 0.13587 -0.13209 Iteration 1 RMS(Cart)= 0.03854218 RMS(Int)= 0.00037384 Iteration 2 RMS(Cart)= 0.00059715 RMS(Int)= 0.00000555 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29420 0.00013 -0.00135 0.00050 -0.00084 3.29335 R2 3.23683 -0.00008 0.00051 -0.00031 0.00020 3.23703 R3 2.57017 -0.00011 0.00089 -0.00027 0.00062 2.57078 R4 2.54476 0.00016 -0.00102 0.00033 -0.00069 2.54407 R5 2.66198 0.00019 -0.00093 0.00037 -0.00056 2.66143 R6 1.84036 -0.00004 -0.00017 -0.00005 -0.00022 1.84015 R7 2.56796 -0.00000 -0.00016 -0.00028 -0.00044 2.56752 R8 2.55094 -0.00007 0.00043 0.00009 0.00052 2.55146 R9 2.73259 0.00012 -0.00147 0.00068 -0.00078 2.73180 R10 2.50606 -0.00002 0.00037 -0.00010 0.00027 2.50633 R11 2.56833 0.00014 -0.00040 0.00033 -0.00007 2.56825 R12 2.49922 0.00012 -0.00043 -0.00010 -0.00054 2.49869 R13 2.46945 0.00001 0.00016 0.00012 0.00028 2.46973 R14 2.60583 0.00001 -0.00030 0.00014 -0.00016 2.60567 R15 2.20901 0.00024 -0.00031 0.00023 -0.00008 2.20894 R16 2.04358 -0.00003 0.00024 -0.00023 0.00001 2.04359 R17 2.04511 -0.00007 0.00033 -0.00027 0.00006 2.04517 R18 2.92839 0.00010 -0.00095 0.00099 0.00004 2.92843 R19 2.06472 -0.00017 0.00043 -0.00048 -0.00005 2.06466 R20 2.06464 -0.00007 0.00070 -0.00042 0.00028 2.06492 R21 2.95287 0.00007 -0.00023 0.00100 0.00077 2.95364 R22 2.87255 0.00005 0.00051 -0.00013 0.00038 2.87294 R23 2.88887 -0.00008 -0.00004 -0.00019 -0.00023 2.88864 R24 2.83468 -0.00009 -0.00055 0.00024 -0.00031 2.83437 R25 2.06786 -0.00005 0.00038 -0.00037 0.00001 2.06788 R26 2.06463 0.00000 -0.00001 -0.00000 -0.00002 2.06461 R27 2.06428 -0.00005 0.00005 -0.00019 -0.00015 2.06413 R28 2.06562 -0.00001 0.00000 0.00003 0.00003 2.06565 R29 2.59881 0.00004 0.00016 0.00000 0.00017 2.59898 R30 2.04179 -0.00001 0.00007 -0.00004 0.00004 2.04182 R31 2.76589 0.00003 -0.00015 0.00013 -0.00002 2.76587 R32 2.69157 -0.00018 0.00050 -0.00056 -0.00006 2.69152 R33 2.65316 0.00012 -0.00032 0.00037 0.00005 2.65321 R34 2.65169 0.00016 -0.00036 0.00052 0.00015 2.65185 R35 2.61424 0.00001 -0.00020 -0.00003 -0.00022 2.61402 R36 2.05166 -0.00007 0.00028 -0.00026 0.00002 2.05168 R37 2.65368 0.00011 -0.00022 0.00036 0.00015 2.65383 R38 2.04997 -0.00003 0.00020 -0.00010 0.00009 2.05006 R39 2.65109 0.00011 -0.00026 0.00029 0.00003 2.65112 R40 2.61716 -0.00001 -0.00011 -0.00008 -0.00018 2.61697 R41 2.05013 -0.00002 0.00017 -0.00004 0.00013 2.05026 R42 2.04950 -0.00001 0.00009 -0.00005 0.00004 2.04954 R43 2.63757 0.00010 -0.00013 0.00010 -0.00003 2.63753 R44 2.63829 -0.00010 -0.00007 -0.00013 -0.00021 2.63809 R45 2.62041 -0.00001 0.00022 -0.00004 0.00018 2.62059 R46 2.04561 0.00002 -0.00022 0.00017 -0.00006 2.04555 R47 2.62038 0.00007 -0.00008 0.00019 0.00011 2.62049 R48 2.62848 -0.00009 0.00012 -0.00022 -0.00010 2.62838 R49 2.04792 0.00002 -0.00003 0.00005 0.00002 2.04793 R50 2.61791 0.00006 -0.00030 0.00013 -0.00017 2.61775 R51 2.04857 -0.00003 0.00012 -0.00011 0.00001 2.04858 A1 1.55970 -0.00005 0.00019 0.00001 0.00021 1.55990 A2 1.85888 0.00003 0.00132 -0.00053 0.00079 1.85967 A3 1.91409 0.00009 -0.00087 0.00077 -0.00011 1.91398 A4 2.11076 -0.00011 0.00473 -0.00127 0.00344 2.11420 A5 2.25553 0.00002 -0.00332 0.00039 -0.00295 2.25257 A6 1.77592 -0.00004 0.00152 -0.00126 0.00026 1.77618 A7 1.77958 -0.00006 0.00143 -0.00105 0.00038 1.77996 A8 1.95509 -0.00012 -0.00006 -0.00026 -0.00032 1.95477 A9 2.02255 0.00003 -0.00181 0.00141 -0.00040 2.02215 A10 2.11393 -0.00002 0.00077 -0.00082 -0.00005 2.11389 A11 2.14666 -0.00001 0.00104 -0.00059 0.00045 2.14711 A12 1.93260 -0.00002 -0.00023 0.00012 -0.00011 1.93248 A13 2.14054 -0.00007 -0.00035 -0.00031 -0.00066 2.13988 A14 2.20998 0.00008 0.00063 0.00016 0.00079 2.21077 A15 1.96083 -0.00001 0.00107 0.00089 0.00195 1.96278 A16 1.89584 -0.00003 -0.00317 0.00042 -0.00275 1.89309 A17 1.86621 0.00006 0.00340 -0.00046 0.00294 1.86915 A18 1.93163 0.00006 -0.00111 0.00076 -0.00035 1.93127 A19 1.91339 -0.00004 -0.00086 -0.00081 -0.00169 1.91170 A20 1.89371 -0.00004 0.00083 -0.00090 -0.00006 1.89364 A21 1.91440 0.00000 -0.00031 0.00015 -0.00016 1.91424 A22 1.92901 -0.00005 -0.00001 0.00009 0.00007 1.92908 A23 1.86444 0.00006 0.00076 -0.00053 0.00023 1.86467 A24 1.90972 -0.00005 -0.00102 0.00008 -0.00094 1.90877 A25 1.91560 0.00004 0.00144 0.00062 0.00205 1.91765 A26 1.93028 0.00001 -0.00079 -0.00040 -0.00119 1.92908 A27 1.93783 0.00002 0.00000 -0.00016 -0.00016 1.93767 A28 1.93105 -0.00029 -0.00130 -0.00027 -0.00157 1.92949 A29 1.88101 0.00011 -0.00066 0.00030 -0.00036 1.88066 A30 1.92122 0.00023 -0.00080 0.00136 0.00055 1.92177 A31 1.90465 -0.00009 0.00134 -0.00069 0.00065 1.90530 A32 1.88674 0.00002 0.00152 -0.00060 0.00092 1.88766 A33 1.92328 0.00008 -0.00105 0.00067 -0.00038 1.92290 A34 1.93410 -0.00006 0.00041 -0.00051 -0.00010 1.93400 A35 1.93223 -0.00004 0.00063 -0.00029 0.00034 1.93257 A36 1.89412 -0.00001 -0.00008 0.00004 -0.00004 1.89408 A37 1.89016 0.00001 -0.00051 0.00033 -0.00018 1.88998 A38 1.88875 0.00002 0.00060 -0.00023 0.00036 1.88912 A39 1.98672 0.00008 0.00023 -0.00000 0.00022 1.98693 A40 2.13747 -0.00006 0.00340 -0.00078 0.00261 2.14007 A41 2.15898 -0.00001 -0.00359 0.00079 -0.00281 2.15618 A42 1.93224 0.00002 -0.00042 0.00000 -0.00042 1.93182 A43 2.10247 -0.00001 -0.00015 -0.00001 -0.00016 2.10231 A44 2.24835 -0.00001 0.00056 0.00001 0.00056 2.24891 A45 1.99101 0.00007 0.00007 0.00025 0.00032 1.99133 A46 2.08882 -0.00002 -0.00043 0.00002 -0.00041 2.08841 A47 2.20330 -0.00005 0.00036 -0.00027 0.00009 2.20339 A48 2.11575 -0.00003 0.00037 -0.00020 0.00018 2.11593 A49 2.09726 -0.00002 -0.00023 -0.00007 -0.00031 2.09695 A50 2.07017 0.00005 -0.00014 0.00027 0.00013 2.07030 A51 2.11156 -0.00002 0.00007 -0.00014 -0.00007 2.11149 A52 2.09642 0.00002 0.00007 0.00019 0.00026 2.09668 A53 2.07515 0.00000 -0.00015 -0.00004 -0.00019 2.07496 A54 2.09291 -0.00008 0.00042 -0.00039 0.00003 2.09294 A55 2.10097 -0.00001 0.00024 -0.00023 0.00001 2.10098 A56 2.08929 0.00009 -0.00066 0.00063 -0.00003 2.08925 A57 2.09665 -0.00009 0.00022 -0.00029 -0.00007 2.09658 A58 2.09892 -0.00006 0.00060 -0.00051 0.00009 2.09902 A59 2.08762 0.00015 -0.00082 0.00080 -0.00002 2.08759 A60 2.09371 -0.00010 0.00068 -0.00060 0.00009 2.09380 A61 2.08934 0.00008 -0.00066 0.00060 -0.00006 2.08928 A62 2.10013 0.00001 -0.00002 -0.00001 -0.00003 2.10010 A63 2.11038 0.00000 -0.00021 0.00006 -0.00015 2.11023 A64 2.08033 0.00000 -0.00022 0.00015 -0.00007 2.08026 A65 2.09245 -0.00000 0.00043 -0.00022 0.00022 2.09267 A66 2.10376 0.00011 0.00010 -0.00008 0.00002 2.10378 A67 2.13648 -0.00004 -0.00008 0.00026 0.00018 2.13667 A68 2.04245 -0.00007 0.00004 -0.00017 -0.00013 2.04232 A69 2.09304 0.00003 -0.00002 0.00013 0.00011 2.09315 A70 2.08864 0.00004 -0.00047 0.00020 -0.00027 2.08836 A71 2.10148 -0.00006 0.00049 -0.00032 0.00017 2.10165 A72 2.07027 -0.00003 0.00041 -0.00015 0.00026 2.07053 A73 2.07476 0.00005 -0.00026 0.00025 -0.00000 2.07476 A74 2.13816 -0.00002 -0.00015 -0.00011 -0.00026 2.13790 A75 2.06239 0.00000 0.00012 0.00006 0.00018 2.06257 A76 2.10013 0.00001 -0.00039 0.00006 -0.00034 2.09979 A77 2.12066 -0.00001 0.00028 -0.00011 0.00016 2.12083 A78 2.08105 -0.00001 -0.00009 -0.00007 -0.00016 2.08089 A79 2.12035 -0.00002 0.00033 -0.00013 0.00020 2.12055 A80 2.08178 0.00003 -0.00024 0.00020 -0.00004 2.08174 A81 2.08093 -0.00008 -0.00005 -0.00008 -0.00014 2.08079 A82 2.05284 0.00001 -0.00004 -0.00011 -0.00015 2.05269 A83 2.14929 0.00007 0.00010 0.00017 0.00027 2.14956 A84 3.13975 0.00008 0.00859 -0.00523 0.00336 3.14310 A85 3.14176 0.00006 0.00079 0.00056 0.00135 3.14311 D1 -0.00138 0.00005 0.00064 -0.00042 0.00022 -0.00116 D2 3.13328 0.00007 0.00562 0.00023 0.00588 3.13916 D3 0.00549 -0.00005 -0.00114 0.00065 -0.00049 0.00501 D4 -3.12059 -0.00001 0.00012 0.00060 0.00072 -3.11987 D5 1.23172 -0.00010 0.01426 -0.00356 0.01070 1.24242 D6 -0.87541 -0.00001 0.01574 -0.00381 0.01193 -0.86348 D7 -2.97632 -0.00002 0.01624 -0.00305 0.01320 -2.96312 D8 0.00750 -0.00000 -0.00211 0.00061 -0.00150 0.00599 D9 3.07574 -0.00003 0.00419 -0.00082 0.00341 3.07915 D10 -0.00939 0.00000 0.00238 -0.00077 0.00160 -0.00779 D11 -3.13918 0.00005 -0.00093 0.00177 0.00083 -3.13835 D12 -3.06975 0.00004 -0.00512 0.00090 -0.00419 -3.07393 D13 0.08365 0.00008 -0.00843 0.00345 -0.00496 0.07870 D14 -1.54291 0.00010 0.01707 0.00522 0.02228 -1.52062 D15 2.59744 0.00005 0.02002 0.00337 0.02337 2.62082 D16 0.55699 0.00008 0.01885 0.00445 0.02330 0.58029 D17 1.50948 0.00007 0.02498 0.00348 0.02847 1.53794 D18 -0.63336 0.00002 0.02793 0.00162 0.02956 -0.60380 D19 -2.67381 0.00005 0.02676 0.00271 0.02948 -2.64433 D20 -0.00354 0.00001 0.00127 -0.00028 0.00100 -0.00255 D21 3.12987 0.00001 0.00058 0.00003 0.00061 3.13048 D22 -0.00179 -0.00000 0.00007 -0.00016 -0.00009 -0.00188 D23 -3.13504 -0.00000 0.00077 -0.00047 0.00031 -3.13473 D24 0.00661 -0.00000 -0.00145 0.00054 -0.00091 0.00570 D25 3.13581 -0.00005 0.00201 -0.00213 -0.00011 3.13570 D26 -0.00316 -0.00004 0.00004 0.00008 0.00011 -0.00305 D27 -3.13773 -0.00006 -0.00508 -0.00058 -0.00563 3.13982 D28 0.00760 -0.00000 -0.00095 0.00044 -0.00050 0.00710 D29 3.13878 0.00001 -0.00070 0.00016 -0.00055 3.13823 D30 1.01201 0.00011 0.03165 -0.00096 0.03068 1.04269 D31 3.13078 0.00001 0.03078 -0.00071 0.03007 -3.12233 D32 -1.03131 0.00001 0.03007 -0.00077 0.02930 -1.00202 D33 3.13455 0.00010 0.02751 0.00075 0.02826 -3.12038 D34 -1.02986 0.00000 0.02665 0.00099 0.02764 -1.00222 D35 1.09123 0.00001 0.02594 0.00093 0.02687 1.11810 D36 -1.06037 0.00006 0.02729 -0.00040 0.02689 -1.03349 D37 1.05840 -0.00003 0.02642 -0.00015 0.02627 1.08467 D38 -3.10369 -0.00003 0.02571 -0.00022 0.02550 -3.07820 D39 -1.01443 -0.00008 0.00602 -0.00045 0.00557 -1.00886 D40 1.12424 0.00002 0.00409 0.00098 0.00507 1.12932 D41 -3.09951 -0.00005 0.00480 0.00029 0.00509 -3.09442 D42 -3.12435 -0.00001 0.00707 -0.00074 0.00633 -3.11802 D43 -0.98568 0.00009 0.00514 0.00069 0.00584 -0.97984 D44 1.07376 0.00001 0.00585 0.00000 0.00586 1.07961 D45 1.04662 -0.00004 0.00645 -0.00130 0.00515 1.05177 D46 -3.09789 0.00006 0.00452 0.00013 0.00465 -3.09324 D47 -1.03846 -0.00001 0.00523 -0.00056 0.00467 -1.03378 D48 -0.02220 -0.00002 0.00489 -0.00027 0.00462 -0.01758 D49 -3.12892 -0.00004 0.00287 -0.00084 0.00203 -3.12689 D50 2.05217 0.00003 0.00574 -0.00006 0.00568 2.05785 D51 -1.05455 0.00002 0.00372 -0.00063 0.00309 -1.05146 D52 -2.12229 0.00000 0.00490 0.00018 0.00508 -2.11722 D53 1.05417 -0.00002 0.00288 -0.00039 0.00248 1.05666 D54 1.01291 -0.00008 -0.00481 0.00316 -0.00165 1.01125 D55 3.10963 -0.00007 -0.00533 0.00331 -0.00202 3.10761 D56 -1.07768 -0.00011 -0.00390 0.00249 -0.00141 -1.07908 D57 -1.13145 0.00012 -0.00260 0.00267 0.00007 -1.13139 D58 0.96527 0.00013 -0.00312 0.00282 -0.00030 0.96497 D59 3.06115 0.00009 -0.00169 0.00200 0.00031 3.06146 D60 3.08379 0.00001 -0.00479 0.00300 -0.00179 3.08201 D61 -1.10267 0.00002 -0.00531 0.00316 -0.00215 -1.10482 D62 0.99321 -0.00002 -0.00387 0.00233 -0.00154 0.99167 D63 2.28702 -0.00000 -0.02986 0.00058 -0.02928 2.25774 D64 -0.86219 0.00002 -0.02434 0.00129 -0.02305 -0.88524 D65 -1.84783 -0.00002 -0.03130 0.00113 -0.03017 -1.87800 D66 1.28614 0.00000 -0.02578 0.00184 -0.02394 1.26220 D67 0.23109 0.00002 -0.02923 0.00072 -0.02851 0.20258 D68 -2.91813 0.00004 -0.02371 0.00144 -0.02228 -2.94040 D69 -0.00854 0.00004 0.00143 -0.00076 0.00066 -0.00787 D70 -3.13891 0.00002 0.00116 -0.00045 0.00071 -3.13820 D71 3.11589 -0.00000 0.00002 -0.00070 -0.00068 3.11521 D72 -0.01448 -0.00002 -0.00024 -0.00039 -0.00063 -0.01511 D73 3.01137 -0.00003 0.00601 -0.00191 0.00410 3.01547 D74 -0.13315 -0.00002 0.00568 -0.00166 0.00402 -0.12913 D75 -0.14201 -0.00001 0.00629 -0.00223 0.00405 -0.13796 D76 2.99665 -0.00001 0.00596 -0.00198 0.00398 3.00063 D77 3.13376 0.00001 -0.00052 0.00024 -0.00028 3.13348 D78 -0.01889 0.00001 -0.00066 0.00046 -0.00021 -0.01909 D79 -0.00495 -0.00000 -0.00020 -0.00001 -0.00021 -0.00515 D80 3.12559 0.00000 -0.00034 0.00021 -0.00013 3.12545 D81 -3.13495 -0.00001 0.00054 -0.00029 0.00026 -3.13470 D82 -0.00016 -0.00000 0.00052 -0.00028 0.00024 0.00008 D83 0.00379 0.00000 0.00023 -0.00004 0.00018 0.00397 D84 3.13858 0.00000 0.00020 -0.00003 0.00017 3.13875 D85 0.00247 0.00001 -0.00011 0.00013 0.00002 0.00249 D86 3.13934 0.00000 0.00030 0.00003 0.00032 3.13966 D87 -3.12820 0.00000 0.00003 -0.00009 -0.00006 -3.12826 D88 0.00867 -0.00000 0.00044 -0.00019 0.00025 0.00892 D89 -3.14150 -0.00001 0.00077 -0.00026 0.00051 -3.14099 D90 0.00124 -0.00001 0.00038 -0.00019 0.00019 0.00143 D91 0.00478 -0.00000 0.00036 -0.00016 0.00020 0.00499 D92 -3.13566 -0.00000 -0.00002 -0.00009 -0.00011 -3.13577 D93 3.14036 0.00001 -0.00074 0.00021 -0.00053 3.13983 D94 0.00079 0.00001 -0.00072 0.00025 -0.00047 0.00031 D95 -0.00238 0.00000 -0.00035 0.00014 -0.00021 -0.00260 D96 3.14123 0.00000 -0.00034 0.00018 -0.00016 3.14107 D97 -0.00017 -0.00000 0.00005 -0.00002 0.00003 -0.00015 D98 -3.13492 -0.00000 0.00008 -0.00003 0.00004 -3.13487 D99 3.13939 -0.00000 0.00003 -0.00006 -0.00003 3.13936 D100 0.00465 -0.00000 0.00006 -0.00007 -0.00001 0.00464 D101 -3.10951 -0.00001 -0.00304 0.00026 -0.00278 -3.11228 D102 0.02443 0.00000 -0.00309 0.00068 -0.00241 0.02202 D103 -0.00096 0.00001 -0.00113 0.00081 -0.00032 -0.00128 D104 3.13298 0.00002 -0.00117 0.00122 0.00005 3.13303 D105 -0.01530 0.00001 0.00255 0.00163 0.00418 -0.01112 D106 3.10900 0.00001 0.00326 -0.00057 0.00268 3.11168 D107 -3.12317 -0.00001 0.00059 0.00108 0.00167 -3.12150 D108 0.00113 -0.00001 0.00130 -0.00113 0.00018 0.00130 D109 3.14074 0.00000 0.00037 -0.00007 0.00030 3.14104 D110 0.00048 -0.00000 0.00034 -0.00016 0.00018 0.00065 D111 0.00686 -0.00001 0.00042 -0.00049 -0.00007 0.00679 D112 -3.13341 -0.00002 0.00039 -0.00058 -0.00019 -3.13360 D113 -3.14033 -0.00000 0.00033 -0.00033 -0.00000 -3.14033 D114 -0.00028 -0.00000 0.00018 -0.00028 -0.00010 -0.00038 D115 -0.00007 0.00000 0.00036 -0.00024 0.00012 0.00005 D116 3.13998 0.00000 0.00022 -0.00019 0.00002 3.14000 D117 0.00019 -0.00000 -0.00022 -0.00005 -0.00027 -0.00007 D118 3.13885 -0.00000 0.00006 -0.00047 -0.00041 3.13844 D119 -3.13984 -0.00000 -0.00007 -0.00009 -0.00017 -3.14000 D120 -0.00117 -0.00000 0.00020 -0.00052 -0.00031 -0.00149 D121 3.12381 0.00001 0.00006 -0.00142 -0.00136 3.12246 D122 -0.00075 0.00001 -0.00063 0.00075 0.00012 -0.00063 D123 -0.01492 0.00001 -0.00021 -0.00100 -0.00121 -0.01613 D124 -3.13948 0.00001 -0.00091 0.00117 0.00026 -3.13922 Item Value Threshold Converged? Maximum Force 0.000292 0.000002 NO RMS Force 0.000063 0.000001 NO Maximum Displacement 0.191771 0.000006 NO RMS Displacement 0.038658 0.000004 NO Predicted change in Energy=-1.104440D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897742 8.123230 6.742221 2 9 0 -1.965749 10.822653 2.891810 3 9 0 2.380689 9.451330 -0.056849 4 8 0 1.146655 8.399715 4.450753 5 7 0 1.108240 11.244210 5.000226 6 7 0 2.253651 11.010108 5.692483 7 7 0 2.517367 12.765029 4.267961 8 7 0 -0.468845 7.326412 6.513682 9 7 0 3.616018 4.006293 12.041398 10 6 0 3.056489 11.950669 5.213058 11 6 0 1.290420 12.284361 4.158879 12 6 0 -0.045023 10.385719 5.151082 13 6 0 -0.005613 9.167687 4.193853 14 6 0 -1.294411 8.307031 4.396927 15 6 0 -1.278902 7.074687 3.492650 16 6 0 -1.429723 7.892029 5.831890 17 6 0 -2.143490 7.408919 8.104242 18 6 0 -0.849800 7.047277 7.809141 19 6 0 2.855149 4.527972 11.323553 20 6 0 0.099261 6.407163 8.721152 21 6 0 -0.197563 6.243689 10.083665 22 6 0 0.699325 5.629388 10.939054 23 6 0 1.928688 5.161801 10.446895 24 6 0 2.238200 5.323801 9.088176 25 6 0 1.331945 5.939104 8.240890 26 6 0 0.095300 9.645010 2.753968 27 6 0 1.204082 9.314479 1.973330 28 6 0 1.299658 9.785623 0.672568 29 6 0 0.325627 10.587704 0.097344 30 6 0 -0.784315 10.925431 0.864487 31 6 0 -0.877573 10.453583 2.163558 32 1 0 4.072109 12.053732 5.569945 33 1 0 0.508084 12.651351 3.507306 34 1 0 1.002968 7.962464 5.308880 35 1 0 -2.156033 8.930602 4.139632 36 1 0 -2.688876 7.281661 9.028261 37 1 0 -1.137720 6.610093 10.484414 38 1 0 0.460682 5.509792 11.990548 39 1 0 3.187722 4.963587 8.706374 40 1 0 1.569669 6.058193 7.189415 41 1 0 1.988191 8.696235 2.391259 42 1 0 0.437167 10.937460 -0.922303 43 1 0 -1.576336 11.551619 0.469796 44 1 0 -0.944713 10.981493 4.979825 45 1 0 -0.052306 10.036580 6.186488 46 1 0 -0.391288 6.470452 3.694392 47 1 0 -2.164357 6.457930 3.662003 48 1 0 -1.262340 7.367660 2.439678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.793867 0.000000 3 F 8.709365 5.428318 0.000000 4 O 4.656653 4.241225 4.790324 0.000000 5 N 5.368702 3.751338 5.514304 2.897336 0.000000 6 N 5.997738 5.067765 5.958250 3.095398 1.358672 7 N 7.549283 5.075918 5.450069 4.579108 2.198804 8 N 2.566455 5.251893 7.470408 2.831518 4.486301 9 N 9.351980 12.701726 13.324490 9.111410 10.404543 10 C 7.241581 5.646546 5.871569 4.103395 2.083280 11 C 6.444329 3.787439 5.194912 3.898247 1.350173 12 C 3.973486 2.997400 5.820628 2.419664 1.445607 13 C 3.993680 2.876867 4.882966 1.408368 2.490553 14 C 2.846903 3.007395 5.886587 2.443418 3.842359 15 C 3.778862 3.857462 5.624943 2.925233 5.035490 16 C 1.742767 4.185684 7.185256 2.966986 4.286029 17 C 1.712962 6.233347 9.552122 5.015447 5.909156 18 C 2.547560 6.299123 8.836816 4.134452 5.416473 19 C 8.185979 11.574038 12.408792 8.071228 9.388505 20 C 3.980337 7.598819 9.566878 4.827381 6.185496 21 C 4.689232 8.707248 10.943782 6.179407 7.249255 22 C 6.063955 9.941365 11.761976 7.069148 8.183099 23 C 6.766764 10.212306 11.354866 6.859255 8.205793 24 C 6.302239 9.290076 10.034354 5.670838 7.282815 25 C 4.990658 7.958422 9.071276 4.522618 6.220619 26 C 5.213470 2.377765 3.627838 2.352697 2.937544 27 C 6.402058 3.628501 2.350481 2.641536 3.590981 28 C 7.564549 4.082077 1.346265 4.027261 4.570858 29 C 7.785764 3.621414 2.353381 4.941007 5.008166 30 C 6.845923 2.348699 3.610967 4.792619 4.559356 31 C 5.520487 1.360400 4.068291 3.680643 3.551792 32 H 8.087145 6.718906 6.426057 4.812766 3.124808 33 H 6.524432 3.137327 5.142955 4.401622 2.137532 34 H 4.158828 4.778722 5.736365 0.973764 3.297910 35 H 2.824084 2.274450 6.201891 3.359522 4.092540 36 H 2.444963 7.121627 10.627661 6.075765 6.807713 37 H 4.403552 8.722323 11.470398 6.695235 7.523011 38 H 6.756775 10.812081 12.820371 8.103747 9.064629 39 H 7.132609 9.731191 9.878523 5.838085 7.583272 40 H 4.941875 7.325890 8.042355 3.627938 5.648030 41 H 6.567461 4.517283 2.591805 2.244464 3.751426 42 H 8.819661 4.509394 2.595164 5.984417 5.968314 43 H 7.269338 2.559138 4.510722 5.761701 5.275059 44 H 3.884588 2.329711 6.226378 3.364419 2.069795 45 H 3.473651 3.890254 6.726161 2.670133 2.052427 46 H 4.278229 4.697310 5.535458 2.580582 5.171321 47 H 3.577544 4.436603 6.591491 3.918604 5.950564 48 H 4.664472 3.554741 4.883235 3.303455 5.215717 6 7 8 9 10 6 N 0.000000 7 N 2.275644 0.000000 8 N 4.653597 6.598430 0.000000 9 N 9.550821 11.762177 7.633147 0.000000 10 C 1.326292 1.359060 5.958469 10.490586 0.000000 11 C 2.214379 1.322248 5.763798 11.664858 2.083661 12 C 2.442720 3.606502 3.375747 10.078529 3.474519 13 C 3.277908 4.394518 2.997747 10.066785 4.261482 14 C 4.644764 5.866858 2.474637 10.052194 5.733454 15 C 5.727629 6.884240 3.137865 10.317770 6.747638 16 C 4.827949 6.463089 1.306923 8.894741 6.081250 17 C 6.174139 8.070226 2.311087 7.762151 7.485066 18 C 5.460374 7.521334 1.378861 6.863171 6.785425 19 C 8.607487 10.851018 6.481903 1.168919 9.616398 20 C 5.916192 8.130228 2.457781 5.399610 7.195997 21 C 6.928902 9.149925 3.740409 4.835500 8.178097 22 C 7.674280 9.936102 4.881436 3.515210 8.848832 23 C 7.544052 9.815031 5.089584 2.593207 8.646023 24 C 6.623070 8.870416 4.238698 3.515072 7.720201 25 C 5.749695 7.986403 2.854945 4.837005 6.948433 26 C 3.893179 4.230024 4.453044 11.421337 4.486850 27 C 4.220053 4.346992 5.231242 11.634443 4.569108 28 C 5.254428 4.825611 6.579813 12.962117 5.328220 29 C 5.933066 5.190232 7.241313 14.028616 5.956997 30 C 5.704906 5.086144 6.705660 13.862206 5.891771 31 C 4.750536 4.614857 5.373066 12.622663 5.197841 32 H 2.100228 2.149029 6.622572 10.336779 1.081423 33 H 3.242789 2.151450 6.192549 12.539020 3.145618 34 H 3.316548 5.142134 2.005578 8.234447 4.486859 35 H 5.116738 6.046484 3.325078 10.954602 6.119104 36 H 7.032589 8.934917 3.354646 7.717429 8.328542 37 H 7.336493 9.480885 4.089892 5.639326 8.596530 38 H 8.551832 10.793830 5.844672 3.495603 9.703477 39 H 6.820296 9.000632 4.874558 3.496031 7.812796 40 H 5.218247 7.376630 2.494100 5.651511 6.390453 41 H 4.040118 4.511886 4.990772 10.852214 4.437922 42 H 6.860049 5.882693 8.315912 15.040070 6.747599 43 H 6.499115 5.714615 7.457042 14.757861 6.642352 44 H 3.276924 3.959009 3.992340 10.923346 4.123507 45 H 2.551321 4.210511 2.761444 9.170656 3.778347 46 H 5.621080 6.957798 2.947385 9.581392 6.650285 47 H 6.660628 7.878148 3.429446 10.470794 7.735191 48 H 6.017504 6.838157 4.150764 11.282295 6.880980 11 12 13 14 15 11 C 0.000000 12 C 2.524424 0.000000 13 C 3.375586 1.549659 0.000000 14 C 4.749439 2.539816 1.563000 0.000000 15 C 5.846878 3.903305 2.548255 1.528604 0.000000 16 C 5.430536 2.932471 2.517650 1.499885 2.482507 17 C 7.150354 4.688929 4.791130 3.907905 4.703829 18 C 6.732905 4.342596 4.275406 3.664405 4.337854 19 C 10.674385 8.990195 8.974605 8.915060 9.214075 20 C 7.534895 5.347441 5.303577 4.924504 5.448133 21 C 8.591094 6.442830 6.578487 6.148125 6.730627 22 C 9.518866 7.528436 7.649459 7.344670 7.839082 23 C 9.522468 7.696135 7.673928 7.542079 7.893623 24 C 8.581704 6.807116 6.615478 6.586867 6.837069 25 C 7.544986 5.587069 5.347084 5.223109 5.536411 26 C 3.219978 2.512866 1.520292 2.533929 3.006766 27 C 3.688397 3.578537 2.532909 3.623705 3.672902 28 C 4.289305 4.714380 3.805920 4.773498 4.685191 29 C 4.506166 5.071336 4.348282 5.129562 5.142364 30 C 4.123619 4.383234 3.844571 4.426551 4.688293 31 C 3.468897 3.102103 2.556549 3.125600 3.653011 32 H 3.127633 4.461893 5.181766 6.649307 7.598643 33 H 1.082257 2.853246 3.587638 4.786808 5.855999 34 H 4.481509 2.644873 1.926936 2.495664 3.048569 35 H 4.808961 2.756222 2.164130 1.094273 2.152293 36 H 8.035713 5.626513 5.841960 4.944206 5.716105 37 H 8.837736 6.625237 6.884338 6.321522 7.008605 38 H 10.388373 8.414791 8.624736 8.280578 8.814155 39 H 8.824579 7.245016 6.945120 7.059707 7.182645 40 H 6.930173 5.048715 4.596070 4.588924 4.776368 41 H 4.060297 3.821641 2.728894 3.866479 3.810036 42 H 5.325466 6.117428 5.431685 6.181563 6.112096 43 H 4.729116 5.061490 4.692431 5.101881 5.410086 44 H 2.714266 1.092573 2.188505 2.759493 4.193627 45 H 3.311591 1.092711 2.174339 2.781491 4.187375 46 H 6.070043 4.191797 2.770069 2.163841 1.092547 47 H 6.791883 4.704940 3.505114 2.171657 1.092291 48 H 5.800533 4.235830 2.810087 2.171237 1.093095 16 17 18 19 20 16 C 0.000000 17 C 2.430317 0.000000 18 C 2.226979 1.375319 0.000000 19 C 7.735332 6.606830 5.694264 0.000000 20 C 3.590327 2.532592 1.463635 4.230694 0.000000 21 C 4.723646 3.010400 2.498925 3.714843 1.404019 22 C 5.977918 4.391410 3.769158 2.451231 2.425716 23 C 6.327032 5.207705 4.269984 1.424289 2.806406 24 C 5.536501 4.951267 3.760591 2.451710 2.425580 25 C 4.152589 3.775933 2.484847 3.716754 1.403296 26 C 3.856454 6.215924 5.761615 10.355608 6.789031 27 C 4.883521 7.240544 6.589031 10.633125 7.430088 28 C 6.136272 8.528410 7.940365 11.979396 8.811053 29 C 6.575176 8.961675 8.566684 13.005638 9.586356 30 C 5.856038 8.162553 7.954407 12.789263 9.106187 31 C 4.508114 6.794428 6.593656 11.530463 7.767223 32 H 6.903517 8.162758 7.369110 9.551024 7.589293 33 H 5.640030 7.459609 7.194115 11.514848 8.145011 34 H 2.489274 4.245074 3.243705 7.169561 3.857363 35 H 2.114214 4.246623 4.326483 9.803256 5.696001 36 H 3.489241 1.080487 2.218871 6.602074 2.938157 37 H 4.834728 2.704609 2.726006 4.580654 2.163422 38 H 6.868606 5.048937 4.643855 2.672513 3.409523 39 H 6.177315 5.896103 4.631239 2.673947 3.409211 40 H 3.768578 4.055727 2.686295 4.591855 2.151766 41 H 4.915976 7.167017 6.334564 9.895045 6.991098 42 H 7.640618 10.029402 9.645098 14.031720 10.659924 43 H 6.493547 8.704504 8.641929 13.666518 9.867012 44 H 3.241302 4.895133 4.846864 9.814773 6.000991 45 H 2.573347 3.867225 3.493556 8.073877 4.429465 46 H 2.769138 4.837117 4.180205 8.515672 5.051035 47 H 2.702728 4.542940 4.390233 9.360531 5.542701 48 H 3.436580 5.732836 5.394809 10.195135 6.498725 21 22 23 24 25 21 C 0.000000 22 C 1.383280 0.000000 23 C 2.413164 1.404347 0.000000 24 C 2.787496 2.426369 1.402911 0.000000 25 C 2.414123 2.788588 2.413869 1.384843 0.000000 26 C 8.085741 9.137050 9.090742 7.961598 6.735676 27 C 8.784753 9.706640 9.464201 8.222891 7.119818 28 C 10.166402 11.092133 10.831107 9.571373 8.489773 29 C 10.902789 11.927582 11.795060 10.592529 9.430773 30 C 10.356459 11.478073 11.506623 10.399179 9.151685 31 C 8.995205 10.137494 10.222119 9.163680 7.886472 32 H 8.506490 9.026361 8.710776 7.812371 7.213260 33 H 9.208940 10.226212 10.308704 9.371894 8.254685 34 H 5.214790 6.101991 5.924514 4.771941 3.577554 35 H 6.810774 8.079803 8.406567 7.537001 6.159169 36 H 2.897913 4.226232 5.275246 5.302158 4.311544 37 H 1.085701 2.131482 3.391433 3.873095 3.403362 38 H 2.146647 1.084848 2.158472 3.408508 3.873415 39 H 3.872434 3.408851 2.157283 1.084951 2.147608 40 H 3.396204 3.873133 3.397586 2.142792 1.084571 41 H 8.364545 9.172323 8.797104 7.502300 6.500046 42 H 11.981890 12.997543 12.839063 11.617511 10.476081 43 H 11.068045 12.241601 12.355463 11.296587 10.017400 44 H 7.003870 8.176814 8.486112 7.682379 6.422101 45 H 5.440139 6.524965 6.770441 5.989699 4.788113 46 H 6.396230 7.374411 7.258867 6.109166 4.891063 47 H 6.719518 7.864008 8.029180 7.078991 5.784420 48 H 7.799205 8.894330 8.897415 7.786762 6.513458 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.408833 1.386757 0.000000 29 C 2.828317 2.431483 1.386706 0.000000 30 C 2.446087 2.788982 2.383053 1.390877 0.000000 31 C 1.396015 2.380552 2.722051 2.394769 1.385253 32 H 5.435686 5.353945 6.067545 6.792255 6.855600 33 H 3.126659 3.737941 4.107886 3.989958 3.410805 34 H 3.190986 3.604758 4.990724 5.874588 5.632601 35 H 2.738420 4.016291 4.969245 5.024412 4.072779 36 H 7.259739 8.310206 9.591446 9.988915 9.140658 37 H 8.395883 9.232350 10.597034 11.218466 10.549409 38 H 10.126595 10.741180 12.127790 12.932584 12.436575 39 H 8.179849 8.258267 9.558183 10.674159 10.621481 40 H 5.891707 6.159919 7.512386 8.506561 8.320816 41 H 2.148200 1.082459 2.148196 3.406438 3.871323 42 H 3.911811 3.406892 2.148076 1.083720 2.164435 43 H 3.412766 3.872483 3.381005 2.164558 1.084061 44 H 2.796829 4.054043 5.001977 5.060381 4.118845 45 H 3.457934 4.455405 5.682790 6.125703 5.445144 46 H 3.346488 3.687242 4.793859 5.514027 5.292417 47 H 4.010992 4.728411 5.657709 5.996820 5.448778 48 H 2.669885 3.176605 3.941200 4.286823 3.920137 31 32 33 34 35 31 C 0.000000 32 H 6.217982 0.000000 33 H 2.925045 4.160998 0.000000 34 H 4.431158 5.121158 5.047399 0.000000 35 H 2.803355 7.112629 4.619668 3.504814 0.000000 36 H 7.775992 8.969032 8.338769 5.284600 5.186678 37 H 9.169336 8.995973 9.374727 5.761736 6.832128 38 H 11.081594 9.853411 11.089162 7.138232 8.954665 39 H 9.459129 7.803172 9.659839 5.030843 8.071435 40 H 7.111096 6.695624 7.625918 2.735656 5.606494 41 H 3.369380 5.071444 4.367977 3.165690 4.504034 42 H 3.388984 7.523839 4.750146 6.928085 6.031197 43 H 2.136067 7.626832 3.844566 6.553745 4.546809 44 H 2.866105 5.163956 2.658451 3.607807 2.525743 45 H 4.127822 4.632476 3.785378 2.487118 3.136634 46 H 4.294795 7.390036 6.248791 2.603194 3.060212 47 H 4.457174 8.593414 6.747173 3.873987 2.518393 48 H 3.122053 7.759780 5.673766 3.703746 2.476150 36 37 38 39 40 36 H 0.000000 37 H 2.231023 0.000000 38 H 4.672727 2.456419 0.000000 39 H 6.325462 4.958009 4.303589 0.000000 40 H 4.797232 4.300182 4.957971 2.473342 0.000000 41 H 8.241709 8.923141 10.229029 7.433183 5.491514 42 H 11.052182 12.301201 14.007207 11.660366 9.533613 43 H 9.628999 11.176029 13.167416 11.573229 9.231921 44 H 5.755058 7.031847 9.003603 8.196302 5.953426 45 H 4.755707 5.602776 7.378488 6.525555 4.411829 46 H 5.864054 6.832353 8.394934 6.340340 4.028709 47 H 5.454391 6.900900 8.783761 7.504898 5.152221 48 H 6.741797 8.081287 9.881275 8.053204 5.682867 41 42 43 44 45 41 H 0.000000 42 H 4.290508 0.000000 43 H 4.954905 2.523751 0.000000 44 H 4.530453 6.061901 4.589593 0.000000 45 H 4.512639 7.182344 6.107256 1.773495 0.000000 46 H 3.509157 6.477219 6.133565 4.723146 4.363796 47 H 4.885535 6.917368 6.040002 4.866910 4.862152 48 H 3.511895 5.189866 4.635142 4.428660 4.756669 46 47 48 46 H 0.000000 47 H 1.773409 0.000000 48 H 1.771446 1.770684 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2380691 0.0706734 0.0647282 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.9038751760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.027839 0.008678 -0.006863 Rot= 1.000000 -0.000179 -0.000136 0.000788 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= 39858075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2916 2751. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3301 3011. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28491319 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000222133 -0.000043268 0.000067590 2 9 0.000248344 -0.000024829 -0.000030651 3 9 0.000362074 -0.000123655 -0.000186209 4 8 0.000134663 -0.000456856 0.000170349 5 7 0.000143007 0.000863462 -0.000127302 6 7 0.000081290 -0.000302804 0.000091711 7 7 0.000281284 0.000329950 -0.000210768 8 7 0.000116201 0.000064815 -0.000023570 9 7 0.000164410 -0.000115617 0.000280099 10 6 -0.000218967 -0.000209189 0.000131324 11 6 -0.000228276 -0.000326448 -0.000098511 12 6 -0.000245227 -0.000297850 0.000104382 13 6 -0.000023095 0.000293287 -0.000256958 14 6 -0.000555323 -0.000219990 -0.000144073 15 6 0.000173271 0.000097344 0.000001112 16 6 0.000475162 0.000077668 0.000000313 17 6 -0.000020305 0.000089259 -0.000122645 18 6 -0.000028426 -0.000012930 -0.000017104 19 6 -0.000180533 0.000179467 -0.000475906 20 6 -0.000048299 -0.000019816 -0.000004078 21 6 -0.000144942 0.000128980 0.000056188 22 6 0.000079066 -0.000117766 0.000276796 23 6 -0.000115976 0.000043522 0.000123306 24 6 0.000344119 -0.000130175 -0.000056321 25 6 -0.000002298 -0.000017854 -0.000035847 26 6 -0.000145890 0.000079245 0.000161627 27 6 0.000034233 0.000103614 -0.000072555 28 6 -0.000324676 0.000105157 0.000317578 29 6 -0.000097679 -0.000001738 0.000004296 30 6 0.000003812 0.000020432 -0.000113410 31 6 -0.000084580 -0.000085630 0.000132559 32 1 -0.000059253 -0.000001876 -0.000025736 33 1 -0.000005296 0.000017009 0.000215037 34 1 0.000078029 0.000099518 0.000079526 35 1 0.000024596 -0.000067000 0.000043648 36 1 0.000019225 -0.000009770 -0.000027436 37 1 0.000062423 -0.000045766 -0.000054200 38 1 -0.000025870 0.000031501 -0.000073691 39 1 -0.000056595 0.000024606 -0.000000800 40 1 -0.000007027 0.000004153 0.000017340 41 1 0.000054363 -0.000056916 -0.000069783 42 1 -0.000028488 0.000022145 -0.000014878 43 1 0.000050881 -0.000004070 -0.000010739 44 1 0.000116532 -0.000057640 0.000053026 45 1 -0.000088413 0.000065188 -0.000083361 46 1 -0.000054658 -0.000083610 -0.000021767 47 1 -0.000012603 0.000049714 -0.000017041 48 1 -0.000022157 0.000043028 0.000047535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000863462 RMS 0.000170710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000427964 RMS 0.000097268 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -7.32D-06 DEPred=-1.10D-05 R= 6.63D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 7.1352D-01 3.8555D-01 Trust test= 6.63D-01 RLast= 1.29D-01 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00078 0.00389 0.00392 0.00593 0.00936 Eigenvalues --- 0.01124 0.01165 0.01281 0.01542 0.01590 Eigenvalues --- 0.01740 0.01790 0.01827 0.01902 0.02048 Eigenvalues --- 0.02057 0.02113 0.02126 0.02133 0.02158 Eigenvalues --- 0.02174 0.02175 0.02183 0.02203 0.02209 Eigenvalues --- 0.02217 0.02230 0.02236 0.02243 0.02255 Eigenvalues --- 0.02259 0.02321 0.02350 0.02458 0.02502 Eigenvalues --- 0.02612 0.03226 0.04327 0.04507 0.04987 Eigenvalues --- 0.05391 0.05418 0.05621 0.05663 0.05909 Eigenvalues --- 0.07079 0.07631 0.08384 0.09565 0.12662 Eigenvalues --- 0.15611 0.15976 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16014 0.16052 0.16160 0.16293 0.17606 Eigenvalues --- 0.18618 0.19184 0.21213 0.21905 0.22113 Eigenvalues --- 0.22495 0.23129 0.23140 0.23598 0.23780 Eigenvalues --- 0.23979 0.24365 0.24740 0.24993 0.24998 Eigenvalues --- 0.25013 0.25033 0.25335 0.25664 0.26256 Eigenvalues --- 0.26579 0.28130 0.29337 0.29682 0.30107 Eigenvalues --- 0.30976 0.33581 0.34359 0.34396 0.34483 Eigenvalues --- 0.34560 0.34625 0.34793 0.35033 0.35295 Eigenvalues --- 0.35396 0.35431 0.35469 0.35494 0.35529 Eigenvalues --- 0.35680 0.35777 0.35936 0.36360 0.37574 Eigenvalues --- 0.38396 0.40249 0.41457 0.42017 0.42275 Eigenvalues --- 0.42947 0.43076 0.45172 0.45420 0.46018 Eigenvalues --- 0.46666 0.46704 0.46889 0.47168 0.47455 Eigenvalues --- 0.47973 0.48313 0.48748 0.50588 0.51827 Eigenvalues --- 0.52658 0.53478 0.53970 0.58569 0.61913 Eigenvalues --- 0.63631 0.65974 1.23636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.83812191D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28103 -0.75072 0.14082 0.65693 -0.23387 RFO-DIIS coefs: -0.04374 -0.05999 -0.01703 0.00333 0.02323 Iteration 1 RMS(Cart)= 0.00567319 RMS(Int)= 0.00000578 Iteration 2 RMS(Cart)= 0.00001114 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29335 0.00014 0.00008 0.00026 0.00034 3.29370 R2 3.23703 -0.00008 0.00018 -0.00019 -0.00001 3.23702 R3 2.57078 -0.00022 0.00017 -0.00018 -0.00000 2.57078 R4 2.54407 0.00042 -0.00038 0.00032 -0.00007 2.54401 R5 2.66143 0.00041 -0.00030 0.00028 -0.00002 2.66141 R6 1.84015 0.00001 -0.00015 -0.00002 -0.00017 1.83997 R7 2.56752 -0.00002 -0.00006 0.00011 0.00005 2.56756 R8 2.55146 -0.00021 0.00022 -0.00024 -0.00003 2.55143 R9 2.73180 0.00024 -0.00044 0.00043 -0.00001 2.73179 R10 2.50633 -0.00008 -0.00000 -0.00006 -0.00006 2.50627 R11 2.56825 0.00022 -0.00007 0.00021 0.00014 2.56839 R12 2.49869 0.00022 -0.00031 0.00039 0.00008 2.49876 R13 2.46973 0.00002 -0.00009 0.00007 -0.00002 2.46971 R14 2.60567 0.00001 -0.00009 0.00011 0.00001 2.60568 R15 2.20894 0.00033 -0.00008 0.00014 0.00006 2.20900 R16 2.04359 -0.00006 -0.00001 -0.00003 -0.00003 2.04356 R17 2.04517 -0.00012 0.00008 -0.00022 -0.00014 2.04503 R18 2.92843 0.00007 -0.00021 0.00056 0.00035 2.92878 R19 2.06466 -0.00014 0.00016 -0.00028 -0.00012 2.06455 R20 2.06492 -0.00010 0.00012 -0.00022 -0.00010 2.06482 R21 2.95364 0.00007 0.00001 0.00057 0.00058 2.95422 R22 2.87294 -0.00009 -0.00004 -0.00010 -0.00014 2.87279 R23 2.88864 -0.00010 -0.00001 -0.00016 -0.00017 2.88847 R24 2.83437 -0.00013 -0.00011 0.00024 0.00013 2.83450 R25 2.06788 -0.00007 0.00013 -0.00016 -0.00002 2.06785 R26 2.06461 -0.00001 -0.00003 -0.00001 -0.00004 2.06457 R27 2.06413 -0.00002 0.00008 -0.00011 -0.00003 2.06410 R28 2.06565 -0.00004 -0.00002 0.00002 -0.00000 2.06565 R29 2.59898 0.00004 0.00000 -0.00004 -0.00004 2.59894 R30 2.04182 -0.00003 -0.00001 -0.00000 -0.00001 2.04182 R31 2.76587 0.00008 0.00002 0.00004 0.00006 2.76593 R32 2.69152 -0.00016 0.00021 -0.00032 -0.00012 2.69140 R33 2.65321 0.00008 -0.00016 0.00020 0.00004 2.65325 R34 2.65185 0.00011 -0.00020 0.00031 0.00012 2.65196 R35 2.61402 0.00013 0.00005 -0.00001 0.00003 2.61405 R36 2.05168 -0.00009 0.00010 -0.00015 -0.00005 2.05163 R37 2.65383 0.00006 -0.00016 0.00024 0.00008 2.65391 R38 2.05006 -0.00007 0.00003 -0.00007 -0.00004 2.05003 R39 2.65112 0.00008 -0.00012 0.00018 0.00006 2.65118 R40 2.61697 0.00008 0.00006 -0.00006 0.00000 2.61698 R41 2.05026 -0.00006 0.00000 -0.00003 -0.00002 2.05024 R42 2.04954 -0.00002 0.00002 -0.00003 -0.00001 2.04953 R43 2.63753 0.00009 -0.00004 0.00009 0.00005 2.63758 R44 2.63809 -0.00015 -0.00003 -0.00015 -0.00018 2.63790 R45 2.62059 -0.00008 0.00003 -0.00002 0.00001 2.62060 R46 2.04555 0.00005 -0.00002 0.00008 0.00006 2.04561 R47 2.62049 0.00005 0.00002 0.00011 0.00013 2.62062 R48 2.62838 -0.00009 0.00003 -0.00013 -0.00010 2.62828 R49 2.04793 0.00002 0.00000 0.00003 0.00003 2.04797 R50 2.61775 0.00009 -0.00003 0.00007 0.00004 2.61779 R51 2.04858 -0.00004 0.00004 -0.00006 -0.00003 2.04855 A1 1.55990 -0.00011 -0.00010 0.00008 -0.00002 1.55988 A2 1.85967 0.00004 0.00057 -0.00057 -0.00000 1.85967 A3 1.91398 0.00022 -0.00001 -0.00002 -0.00003 1.91395 A4 2.11420 -0.00036 -0.00022 -0.00040 -0.00061 2.11359 A5 2.25257 0.00013 0.00019 0.00029 0.00048 2.25306 A6 1.77618 -0.00018 -0.00012 0.00027 0.00016 1.77634 A7 1.77996 -0.00022 -0.00000 0.00012 0.00011 1.78007 A8 1.95477 -0.00010 0.00016 -0.00014 0.00001 1.95478 A9 2.02215 0.00018 0.00012 -0.00030 -0.00019 2.02197 A10 2.11389 -0.00009 -0.00003 0.00017 0.00014 2.11403 A11 2.14711 -0.00010 -0.00009 0.00013 0.00005 2.14716 A12 1.93248 -0.00001 0.00001 -0.00007 -0.00006 1.93242 A13 2.13988 -0.00006 0.00001 -0.00034 -0.00033 2.13955 A14 2.21077 0.00007 -0.00002 0.00040 0.00038 2.21115 A15 1.96278 -0.00004 -0.00016 0.00008 -0.00008 1.96271 A16 1.89309 -0.00004 0.00012 0.00008 0.00019 1.89328 A17 1.86915 0.00006 -0.00004 0.00008 0.00004 1.86919 A18 1.93127 0.00010 -0.00030 0.00057 0.00027 1.93155 A19 1.91170 -0.00005 0.00014 -0.00033 -0.00019 1.91151 A20 1.89364 -0.00004 0.00025 -0.00051 -0.00026 1.89339 A21 1.91424 0.00004 0.00016 0.00020 0.00036 1.91460 A22 1.92908 -0.00014 -0.00001 -0.00042 -0.00043 1.92865 A23 1.86467 0.00007 0.00000 -0.00009 -0.00009 1.86457 A24 1.90877 -0.00004 0.00007 0.00005 0.00012 1.90889 A25 1.91765 -0.00002 -0.00030 0.00040 0.00010 1.91775 A26 1.92908 0.00010 0.00007 -0.00013 -0.00006 1.92903 A27 1.93767 0.00006 -0.00007 -0.00025 -0.00033 1.93734 A28 1.92949 -0.00043 -0.00004 -0.00054 -0.00057 1.92891 A29 1.88066 0.00016 0.00000 0.00028 0.00028 1.88094 A30 1.92177 0.00029 -0.00015 0.00084 0.00068 1.92246 A31 1.90530 -0.00013 0.00020 -0.00033 -0.00013 1.90517 A32 1.88766 0.00005 0.00008 -0.00001 0.00007 1.88773 A33 1.92290 0.00016 -0.00019 0.00043 0.00025 1.92315 A34 1.93400 -0.00006 0.00022 -0.00030 -0.00008 1.93392 A35 1.93257 -0.00010 -0.00005 -0.00019 -0.00025 1.93232 A36 1.89408 -0.00004 0.00007 0.00000 0.00007 1.89414 A37 1.88998 0.00001 -0.00013 0.00021 0.00008 1.89007 A38 1.88912 0.00003 0.00009 -0.00015 -0.00007 1.88905 A39 1.98693 0.00011 -0.00001 -0.00006 -0.00008 1.98686 A40 2.14007 -0.00015 -0.00010 -0.00026 -0.00036 2.13972 A41 2.15618 0.00004 0.00010 0.00033 0.00043 2.15661 A42 1.93182 0.00011 0.00008 -0.00007 0.00001 1.93183 A43 2.10231 -0.00005 0.00008 0.00004 0.00012 2.10244 A44 2.24891 -0.00006 -0.00018 0.00004 -0.00014 2.24877 A45 1.99133 -0.00000 -0.00012 0.00019 0.00007 1.99140 A46 2.08841 0.00002 0.00002 -0.00005 -0.00003 2.08839 A47 2.20339 -0.00001 0.00010 -0.00014 -0.00004 2.20336 A48 2.11593 -0.00001 0.00011 -0.00014 -0.00003 2.11590 A49 2.09695 -0.00001 0.00003 -0.00005 -0.00002 2.09693 A50 2.07030 0.00002 -0.00014 0.00019 0.00005 2.07036 A51 2.11149 -0.00001 0.00009 -0.00011 -0.00002 2.11147 A52 2.09668 -0.00001 -0.00018 0.00010 -0.00008 2.09660 A53 2.07496 0.00002 0.00009 0.00001 0.00010 2.07507 A54 2.09294 -0.00007 0.00015 -0.00024 -0.00009 2.09285 A55 2.10098 -0.00002 0.00016 -0.00018 -0.00002 2.10096 A56 2.08925 0.00009 -0.00031 0.00042 0.00011 2.08936 A57 2.09658 -0.00001 0.00007 -0.00015 -0.00008 2.09650 A58 2.09902 -0.00013 0.00027 -0.00036 -0.00009 2.09893 A59 2.08759 0.00014 -0.00034 0.00051 0.00017 2.08776 A60 2.09380 -0.00012 0.00027 -0.00039 -0.00013 2.09367 A61 2.08928 0.00008 -0.00032 0.00039 0.00006 2.08935 A62 2.10010 0.00003 0.00006 0.00001 0.00006 2.10016 A63 2.11023 0.00004 -0.00003 0.00005 0.00002 2.11025 A64 2.08026 -0.00003 -0.00021 0.00011 -0.00010 2.08016 A65 2.09267 -0.00001 0.00024 -0.00015 0.00009 2.09276 A66 2.10378 0.00011 -0.00003 0.00022 0.00019 2.10397 A67 2.13667 -0.00007 -0.00009 -0.00007 -0.00015 2.13651 A68 2.04232 -0.00005 0.00010 -0.00013 -0.00002 2.04229 A69 2.09315 0.00000 0.00000 0.00003 0.00003 2.09318 A70 2.08836 0.00008 -0.00012 0.00016 0.00004 2.08841 A71 2.10165 -0.00009 0.00011 -0.00018 -0.00007 2.10158 A72 2.07053 -0.00008 0.00015 -0.00012 0.00003 2.07055 A73 2.07476 0.00005 -0.00004 0.00012 0.00008 2.07484 A74 2.13790 0.00003 -0.00010 -0.00000 -0.00010 2.13779 A75 2.06257 -0.00003 0.00008 -0.00000 0.00008 2.06265 A76 2.09979 0.00005 -0.00018 0.00010 -0.00009 2.09970 A77 2.12083 -0.00002 0.00010 -0.00009 0.00001 2.12084 A78 2.08089 -0.00002 -0.00001 -0.00007 -0.00008 2.08080 A79 2.12055 -0.00003 0.00012 -0.00008 0.00004 2.12059 A80 2.08174 0.00005 -0.00011 0.00016 0.00004 2.08179 A81 2.08079 -0.00013 0.00005 -0.00028 -0.00022 2.08057 A82 2.05269 0.00007 0.00002 0.00008 0.00011 2.05280 A83 2.14956 0.00006 -0.00007 0.00017 0.00010 2.14966 A84 3.14310 -0.00022 0.00360 -0.00397 -0.00037 3.14273 A85 3.14311 -0.00003 0.00082 -0.00163 -0.00081 3.14230 D1 -0.00116 0.00003 0.00116 -0.00070 0.00046 -0.00071 D2 3.13916 0.00005 0.00083 0.00068 0.00150 3.14067 D3 0.00501 -0.00002 -0.00118 0.00091 -0.00027 0.00474 D4 -3.11987 -0.00002 -0.00036 0.00024 -0.00012 -3.11999 D5 1.24242 -0.00014 -0.00309 -0.00224 -0.00534 1.23708 D6 -0.86348 -0.00002 -0.00328 -0.00217 -0.00544 -0.86892 D7 -2.96312 -0.00010 -0.00336 -0.00171 -0.00508 -2.96820 D8 0.00599 0.00001 -0.00013 0.00036 0.00023 0.00622 D9 3.07915 -0.00005 -0.00045 -0.00141 -0.00187 3.07728 D10 -0.00779 -0.00001 0.00003 -0.00044 -0.00041 -0.00820 D11 -3.13835 0.00006 -0.00053 0.00093 0.00040 -3.13795 D12 -3.07393 0.00008 0.00043 0.00155 0.00197 -3.07196 D13 0.07870 0.00015 -0.00013 0.00292 0.00278 0.08148 D14 -1.52062 0.00016 -0.00023 0.00547 0.00525 -1.51537 D15 2.62082 0.00008 0.00018 0.00464 0.00482 2.62563 D16 0.58029 0.00012 -0.00016 0.00516 0.00500 0.58529 D17 1.53794 0.00008 -0.00065 0.00330 0.00266 1.54060 D18 -0.60380 -0.00000 -0.00024 0.00247 0.00223 -0.60158 D19 -2.64433 0.00004 -0.00058 0.00299 0.00241 -2.64192 D20 -0.00255 -0.00001 0.00020 -0.00018 0.00001 -0.00253 D21 3.13048 0.00000 0.00002 -0.00013 -0.00011 3.13038 D22 -0.00188 0.00000 -0.00018 -0.00007 -0.00025 -0.00213 D23 -3.13473 -0.00001 -0.00000 -0.00012 -0.00013 -3.13486 D24 0.00570 0.00001 0.00008 0.00031 0.00039 0.00609 D25 3.13570 -0.00007 0.00067 -0.00114 -0.00047 3.13523 D26 -0.00305 -0.00002 -0.00080 0.00029 -0.00051 -0.00356 D27 3.13982 -0.00005 -0.00045 -0.00111 -0.00157 3.13825 D28 0.00710 0.00001 -0.00014 0.00045 0.00030 0.00740 D29 3.13823 0.00004 0.00030 0.00071 0.00101 3.13924 D30 1.04269 0.00010 -0.00115 -0.00051 -0.00166 1.04104 D31 -3.12233 -0.00007 -0.00101 -0.00088 -0.00189 -3.12422 D32 -1.00202 0.00001 -0.00107 -0.00075 -0.00182 -1.00383 D33 -3.12038 0.00011 -0.00132 0.00005 -0.00127 -3.12165 D34 -1.00222 -0.00007 -0.00118 -0.00031 -0.00150 -1.00372 D35 1.11810 0.00001 -0.00124 -0.00019 -0.00143 1.11667 D36 -1.03349 0.00009 -0.00110 -0.00044 -0.00154 -1.03502 D37 1.08467 -0.00009 -0.00096 -0.00080 -0.00176 1.08291 D38 -3.07820 -0.00001 -0.00102 -0.00068 -0.00170 -3.07989 D39 -1.00886 -0.00010 0.00095 -0.00042 0.00054 -1.00833 D40 1.12932 0.00001 0.00068 0.00011 0.00078 1.13010 D41 -3.09442 -0.00007 0.00075 -0.00004 0.00071 -3.09371 D42 -3.11802 -0.00003 0.00071 -0.00043 0.00028 -3.11773 D43 -0.97984 0.00007 0.00044 0.00009 0.00053 -0.97931 D44 1.07961 -0.00000 0.00051 -0.00006 0.00046 1.08007 D45 1.05177 -0.00004 0.00100 -0.00088 0.00012 1.05189 D46 -3.09324 0.00007 0.00072 -0.00035 0.00037 -3.09287 D47 -1.03378 -0.00001 0.00080 -0.00050 0.00029 -1.03349 D48 -0.01758 -0.00001 0.00077 0.00004 0.00081 -0.01677 D49 -3.12689 -0.00001 0.00132 -0.00092 0.00039 -3.12649 D50 2.05785 0.00006 0.00080 0.00044 0.00124 2.05909 D51 -1.05146 0.00007 0.00135 -0.00052 0.00082 -1.05063 D52 -2.11722 0.00006 0.00073 0.00068 0.00141 -2.11581 D53 1.05666 0.00006 0.00128 -0.00028 0.00100 1.05766 D54 1.01125 -0.00013 -0.00066 0.00204 0.00138 1.01263 D55 3.10761 -0.00011 -0.00056 0.00213 0.00158 3.10919 D56 -1.07908 -0.00017 -0.00034 0.00162 0.00128 -1.07781 D57 -1.13139 0.00018 -0.00045 0.00231 0.00186 -1.12953 D58 0.96497 0.00020 -0.00035 0.00240 0.00205 0.96703 D59 3.06146 0.00013 -0.00013 0.00189 0.00176 3.06322 D60 3.08201 0.00002 -0.00058 0.00202 0.00145 3.08346 D61 -1.10482 0.00004 -0.00047 0.00212 0.00164 -1.10318 D62 0.99167 -0.00002 -0.00026 0.00160 0.00135 0.99301 D63 2.25774 0.00005 -0.00050 0.00156 0.00106 2.25880 D64 -0.88524 0.00008 -0.00087 0.00308 0.00220 -0.88304 D65 -1.87800 0.00003 -0.00073 0.00145 0.00072 -1.87729 D66 1.26220 0.00006 -0.00110 0.00297 0.00187 1.26407 D67 0.20258 0.00007 -0.00053 0.00153 0.00100 0.20358 D68 -2.94040 0.00010 -0.00090 0.00305 0.00215 -2.93826 D69 -0.00787 0.00001 0.00101 -0.00097 0.00004 -0.00783 D70 -3.13820 -0.00002 0.00054 -0.00126 -0.00071 -3.13891 D71 3.11521 0.00001 0.00011 -0.00022 -0.00011 3.11510 D72 -0.01511 -0.00003 -0.00036 -0.00051 -0.00087 -0.01598 D73 3.01547 -0.00005 -0.00066 -0.00089 -0.00154 3.01392 D74 -0.12913 -0.00003 -0.00062 -0.00028 -0.00090 -0.13002 D75 -0.13796 -0.00002 -0.00016 -0.00058 -0.00074 -0.13871 D76 3.00063 0.00001 -0.00012 0.00002 -0.00010 3.00053 D77 3.13348 0.00003 -0.00006 0.00076 0.00069 3.13418 D78 -0.01909 0.00003 -0.00025 0.00086 0.00061 -0.01848 D79 -0.00515 0.00000 -0.00010 0.00016 0.00006 -0.00510 D80 3.12545 0.00000 -0.00029 0.00027 -0.00002 3.12543 D81 -3.13470 -0.00003 0.00004 -0.00086 -0.00081 -3.13551 D82 0.00008 -0.00002 0.00008 -0.00061 -0.00052 -0.00045 D83 0.00397 -0.00001 0.00008 -0.00027 -0.00018 0.00379 D84 3.13875 0.00001 0.00012 -0.00002 0.00011 3.13885 D85 0.00249 0.00001 0.00004 0.00009 0.00013 0.00262 D86 3.13966 -0.00001 -0.00004 -0.00007 -0.00010 3.13956 D87 -3.12826 0.00000 0.00023 -0.00001 0.00021 -3.12804 D88 0.00892 -0.00001 0.00015 -0.00017 -0.00002 0.00890 D89 -3.14099 -0.00002 0.00003 -0.00029 -0.00026 -3.14126 D90 0.00143 -0.00001 0.00004 -0.00024 -0.00020 0.00123 D91 0.00499 -0.00001 0.00010 -0.00013 -0.00003 0.00496 D92 -3.13577 0.00000 0.00012 -0.00008 0.00004 -3.13573 D93 3.13983 0.00001 -0.00005 0.00018 0.00014 3.13997 D94 0.00031 0.00001 -0.00011 0.00014 0.00003 0.00035 D95 -0.00260 0.00001 -0.00006 0.00013 0.00007 -0.00252 D96 3.14107 0.00000 -0.00012 0.00009 -0.00003 3.14104 D97 -0.00015 0.00000 -0.00000 0.00012 0.00012 -0.00003 D98 -3.13487 -0.00001 -0.00004 -0.00013 -0.00017 -3.13505 D99 3.13936 0.00001 0.00006 0.00016 0.00022 3.13959 D100 0.00464 -0.00001 0.00002 -0.00009 -0.00007 0.00457 D101 -3.11228 -0.00002 0.00010 -0.00065 -0.00055 -3.11284 D102 0.02202 0.00002 -0.00014 -0.00015 -0.00029 0.02173 D103 -0.00128 -0.00002 -0.00043 0.00027 -0.00016 -0.00144 D104 3.13303 0.00001 -0.00067 0.00077 0.00010 3.13312 D105 -0.01112 0.00007 -0.00031 0.00162 0.00131 -0.00981 D106 3.11168 0.00002 -0.00008 0.00056 0.00048 3.11217 D107 -3.12150 0.00007 0.00022 0.00068 0.00091 -3.12059 D108 0.00130 0.00002 0.00046 -0.00037 0.00008 0.00138 D109 3.14104 0.00001 0.00020 -0.00011 0.00009 3.14113 D110 0.00065 0.00000 0.00013 -0.00011 0.00002 0.00067 D111 0.00679 -0.00002 0.00044 -0.00062 -0.00018 0.00662 D112 -3.13360 -0.00003 0.00037 -0.00061 -0.00025 -3.13384 D113 -3.14033 0.00001 0.00011 0.00003 0.00014 -3.14019 D114 -0.00038 -0.00001 -0.00011 -0.00005 -0.00016 -0.00054 D115 0.00005 0.00002 0.00018 0.00003 0.00021 0.00027 D116 3.14000 -0.00000 -0.00003 -0.00005 -0.00008 3.13992 D117 -0.00007 -0.00002 -0.00017 -0.00012 -0.00029 -0.00037 D118 3.13844 -0.00004 -0.00011 -0.00037 -0.00048 3.13796 D119 -3.14000 -0.00000 0.00005 -0.00004 0.00001 -3.13999 D120 -0.00149 -0.00001 0.00010 -0.00028 -0.00018 -0.00167 D121 3.12246 -0.00005 0.00007 -0.00074 -0.00067 3.12179 D122 -0.00063 0.00000 -0.00016 0.00031 0.00015 -0.00048 D123 -0.01613 -0.00003 0.00002 -0.00050 -0.00048 -0.01661 D124 -3.13922 0.00002 -0.00021 0.00055 0.00034 -3.13888 Item Value Threshold Converged? Maximum Force 0.000428 0.000002 NO RMS Force 0.000097 0.000001 NO Maximum Displacement 0.033641 0.000006 NO RMS Displacement 0.005672 0.000004 NO Predicted change in Energy=-4.429437D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900300 8.117832 6.738618 2 9 0 -1.964438 10.825989 2.894771 3 9 0 2.377891 9.452369 -0.058767 4 8 0 1.144810 8.396534 4.448231 5 7 0 1.108820 11.239352 5.004309 6 7 0 2.254521 10.998162 5.693695 7 7 0 2.522177 12.758439 4.276690 8 7 0 -0.470114 7.324348 6.511172 9 7 0 3.620795 4.021353 12.044511 10 6 0 3.060015 11.937958 5.217318 11 6 0 1.293421 12.282413 4.167125 12 6 0 -0.045982 10.382395 5.152023 13 6 0 -0.006900 9.165774 4.192691 14 6 0 -1.296178 8.304912 4.394192 15 6 0 -1.280217 7.074100 3.487993 16 6 0 -1.431431 7.888530 5.828830 17 6 0 -2.145336 7.405464 8.101255 18 6 0 -0.851084 7.045481 7.806692 19 6 0 2.858705 4.539323 11.325221 20 6 0 0.098924 6.408047 8.719644 21 6 0 -0.197429 6.246720 10.082538 22 6 0 0.700692 5.635678 10.938994 23 6 0 1.930879 5.169481 10.447459 24 6 0 2.239960 5.329256 9.088345 25 6 0 1.332375 5.941169 8.240024 26 6 0 0.094341 9.645253 2.753626 27 6 0 1.202313 9.314412 1.971924 28 6 0 1.297742 9.787081 0.671699 29 6 0 0.324234 10.591088 0.098116 30 6 0 -0.784702 10.929361 0.866379 31 6 0 -0.877734 10.455827 2.164878 32 1 0 4.076504 12.035930 5.573111 33 1 0 0.511096 12.654976 3.518829 34 1 0 1.002874 7.961745 5.307795 35 1 0 -2.157774 8.928731 4.137465 36 1 0 -2.690676 7.277837 9.025245 37 1 0 -1.138146 6.612333 10.482621 38 1 0 0.462449 5.517812 11.990753 39 1 0 3.190117 4.970117 8.707144 40 1 0 1.569633 6.058777 7.188285 41 1 0 1.985861 8.694501 2.388513 42 1 0 0.435659 10.942073 -0.921140 43 1 0 -1.575991 11.557355 0.473130 44 1 0 -0.944582 10.979731 4.980882 45 1 0 -0.055247 10.031353 6.186712 46 1 0 -0.393486 6.468681 3.689945 47 1 0 -2.166529 6.457927 3.654878 48 1 0 -1.261889 7.369032 2.435598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.794279 0.000000 3 F 8.708888 5.428262 0.000000 4 O 4.656873 4.240626 4.790439 0.000000 5 N 5.368869 3.750457 5.517118 2.896918 0.000000 6 N 5.996695 5.065889 5.957811 3.090487 1.358697 7 N 7.549807 5.076788 5.454090 4.577421 2.198780 8 N 2.566545 5.250985 7.470187 2.830775 4.482291 9 N 9.351916 12.697072 13.324041 9.109126 10.391053 10 C 7.241068 5.645868 5.872012 4.098925 2.083407 11 C 6.445433 3.788627 5.200325 3.898866 1.350159 12 C 3.973998 2.995403 5.821721 2.420114 1.445601 13 C 3.993957 2.876258 4.883058 1.408356 2.490639 14 C 2.846847 3.008432 5.885939 2.443305 3.842811 15 C 3.778969 3.859630 5.622937 2.924321 5.035479 16 C 1.742948 4.185865 7.184729 2.966672 4.284941 17 C 1.712956 6.232190 9.551720 5.015164 5.905870 18 C 2.547549 6.297521 8.836563 4.133788 5.411389 19 C 8.185890 11.569674 12.408239 8.068984 9.375842 20 C 3.980349 7.596368 9.566717 4.826275 6.177792 21 C 4.689176 8.703793 10.943241 6.178083 7.240239 22 C 6.063942 9.937392 11.761415 7.067501 8.172406 23 C 6.766726 10.208461 11.354459 6.857296 8.194327 24 C 6.302353 9.287162 10.034378 5.669056 7.272418 25 C 4.990754 7.956266 9.071470 4.521249 6.212131 26 C 5.213545 2.377526 3.627858 2.352545 2.938689 27 C 6.401922 3.628335 2.350472 2.641573 3.592979 28 C 7.564222 4.082057 1.346230 4.027307 4.573434 29 C 7.785299 3.621391 2.353466 4.940943 5.010644 30 C 6.845702 2.348795 3.611010 4.792483 4.561139 31 C 5.520515 1.360400 4.068245 3.680363 3.552841 32 H 8.086142 6.717919 6.424805 4.806806 3.124936 33 H 6.526128 3.140527 5.151776 4.404510 2.137269 34 H 4.160095 4.778234 5.736952 0.973672 3.293333 35 H 2.823986 2.276237 6.201195 3.359594 4.094023 36 H 2.445035 7.120359 10.627240 6.075483 6.804241 37 H 4.403326 8.718550 11.469489 6.693961 7.514656 38 H 6.756709 10.807563 12.819540 8.101994 9.053409 39 H 7.132769 9.728533 9.878841 5.836262 7.572721 40 H 4.941884 7.324632 8.042979 3.626772 5.640963 41 H 6.567384 4.517122 2.591762 2.244680 3.753380 42 H 8.819119 4.509448 2.595220 5.984381 5.970969 43 H 7.269144 2.559323 4.510771 5.761508 5.276450 44 H 3.886507 2.327144 6.226533 3.364845 2.069882 45 H 3.472822 3.887587 6.727659 2.671158 2.052411 46 H 4.277643 4.699609 5.534958 2.580305 5.171439 47 H 3.578150 4.438307 6.588596 3.918236 5.950706 48 H 4.664876 3.557382 4.879564 3.301311 5.215162 6 7 8 9 10 6 N 0.000000 7 N 2.275548 0.000000 8 N 4.646377 6.593639 0.000000 9 N 9.532861 11.742346 7.633030 0.000000 10 C 1.326262 1.359132 5.951577 10.468891 0.000000 11 C 2.214369 1.322289 5.760818 11.649678 2.083845 12 C 2.442313 3.606554 3.373252 10.070476 3.474371 13 C 3.274857 4.394375 2.996794 10.063614 4.259206 14 C 4.642173 5.867499 2.474973 10.052506 5.731752 15 C 5.723440 6.884182 3.139825 10.322460 6.744279 16 C 4.824347 6.461902 1.306913 8.894646 6.078232 17 C 6.169487 8.066432 2.311128 7.762071 7.480392 18 C 5.452819 7.515165 1.378868 6.863101 6.777749 19 C 8.590444 10.832771 6.481703 1.168953 9.596187 20 C 5.905263 8.120313 2.457796 5.399502 7.184307 21 C 6.917384 9.138195 3.740360 4.835331 8.165261 22 C 7.660535 9.921585 4.881394 3.514999 8.833047 23 C 7.528383 9.798996 5.089458 2.593181 8.627955 24 C 6.607598 8.855757 4.238716 3.515143 7.702744 25 C 5.736491 7.974887 2.855010 4.837011 6.934188 26 C 3.891111 4.231552 4.452456 11.418610 4.485699 27 C 4.218263 4.349174 5.230883 11.632822 4.568002 28 C 5.253817 4.829510 6.579499 12.960750 5.328652 29 C 5.933146 5.195078 7.240847 14.026585 5.958589 30 C 5.704787 5.090304 6.705130 13.859279 5.893199 31 C 4.749495 4.617485 5.372391 12.619285 5.198074 32 H 2.100268 2.149107 6.614432 10.311165 1.081405 33 H 3.242623 2.151629 6.191324 12.525851 3.145786 34 H 3.306867 5.136121 2.006013 8.231861 4.477755 35 H 5.115931 6.048801 3.325166 10.954250 6.119383 36 H 7.028159 8.930824 3.354642 7.717209 8.323910 37 H 7.326629 9.470278 4.089699 5.639166 8.585467 38 H 8.538074 10.778494 5.844576 3.495343 9.687365 39 H 6.803937 8.985157 4.874628 3.496234 7.794012 40 H 5.205804 7.366831 2.494137 5.651662 6.377360 41 H 4.037730 4.513140 4.990536 10.851249 4.435759 42 H 6.860572 5.888139 8.315505 15.038270 6.749793 43 H 6.499217 5.718798 7.456491 14.754483 6.644150 44 H 3.277606 3.959559 3.991082 10.915885 4.124427 45 H 2.552021 4.210499 2.757764 9.162269 3.778852 46 H 5.616330 6.957472 2.949129 9.586586 6.646242 47 H 6.657041 7.878266 3.433208 10.479310 7.732317 48 H 6.012564 6.837725 4.152012 11.286220 6.876911 11 12 13 14 15 11 C 0.000000 12 C 2.524696 0.000000 13 C 3.377118 1.549843 0.000000 14 C 4.751641 2.540322 1.563306 0.000000 15 C 5.849048 3.903480 2.548144 1.528513 0.000000 16 C 5.430681 2.932048 2.517458 1.499952 2.483080 17 C 7.147521 4.686936 4.790456 3.907991 4.705361 18 C 6.728359 4.339407 4.274260 3.664619 4.340062 19 C 10.660389 8.982598 8.971551 8.915261 9.218347 20 C 7.527312 5.342692 5.301845 4.924829 5.451223 21 C 8.581627 6.437135 6.576281 6.148226 6.733871 22 C 9.507293 7.521827 7.646887 7.344844 7.842862 23 C 9.510139 7.689219 7.671211 7.542339 7.897651 24 C 8.570923 6.801056 6.613220 6.587403 6.841058 25 C 7.536670 5.582124 5.345338 5.223696 5.539944 26 C 3.223411 2.513042 1.520216 2.534071 3.006582 27 C 3.692728 3.579366 2.533001 3.623387 3.671569 28 C 4.294730 4.715220 3.805982 4.773070 4.683765 29 C 4.511844 5.071744 4.348185 5.129191 5.141472 30 C 4.128470 4.383107 3.844420 4.426602 4.688436 31 C 3.472653 3.101651 2.556289 3.125919 3.653588 32 H 3.127795 4.461657 5.178566 6.646508 7.593546 33 H 1.082185 2.853469 3.591231 4.791196 5.861394 34 H 4.478138 2.642709 1.926860 2.497614 3.051574 35 H 4.812360 2.757197 2.164601 1.094261 2.152110 36 H 8.032443 5.624459 5.841279 4.944306 5.717698 37 H 8.828806 6.619778 6.882078 6.321294 7.011293 38 H 10.375910 8.407788 8.621931 8.280607 8.817929 39 H 8.813564 7.239059 6.942964 7.060401 7.186806 40 H 6.923680 5.044824 4.594831 4.589657 4.779612 41 H 4.063993 3.822873 2.729148 3.866045 3.808126 42 H 5.331295 6.117886 5.431608 6.181151 6.111129 43 H 4.733374 5.060978 4.692210 5.102098 5.410772 44 H 2.714376 1.092512 2.188820 2.760884 4.194678 45 H 3.311330 1.092656 2.174324 2.780942 4.186763 46 H 6.072301 4.192326 2.770653 2.163923 1.092525 47 H 6.793989 4.705275 3.505093 2.171509 1.092276 48 H 5.802509 4.235299 2.809031 2.170976 1.093094 16 17 18 19 20 16 C 0.000000 17 C 2.430417 0.000000 18 C 2.226987 1.375297 0.000000 19 C 7.735164 6.606750 5.694156 0.000000 20 C 3.590351 2.532577 1.463666 4.230550 0.000000 21 C 4.723593 3.010401 2.498951 3.714757 1.404041 22 C 5.977881 4.391444 3.769200 2.451160 2.425736 23 C 6.326934 5.207670 4.269935 1.424228 2.806324 24 C 5.536554 4.951344 3.760667 2.451623 2.425648 25 C 4.152673 3.775962 2.484910 3.716624 1.403357 26 C 3.856286 6.215299 5.760740 10.352993 6.787701 27 C 4.883183 7.240134 6.588552 10.631523 7.429411 28 C 6.135869 8.527906 7.939896 11.978026 8.810474 29 C 6.574745 8.960871 8.565912 13.003665 9.585371 30 C 5.855838 8.161655 7.953420 12.786492 9.104771 31 C 4.508009 6.793533 6.592514 11.527267 7.765522 32 H 6.899542 8.157452 7.360339 9.527272 7.575941 33 H 5.641678 7.457388 7.190810 11.502819 8.138949 34 H 2.490519 4.245480 3.243639 7.167042 3.856400 35 H 2.114311 4.246425 4.326349 9.802847 5.695867 36 H 3.489371 1.080482 2.218774 6.601892 2.937992 37 H 4.834507 2.704514 2.725915 4.580628 2.163368 38 H 6.868507 5.048958 4.643868 2.672530 3.409520 39 H 6.177422 5.896192 4.631335 2.673901 3.409293 40 H 3.768620 4.055623 2.686240 4.591806 2.151751 41 H 4.915614 7.166856 6.334366 9.894044 6.990824 42 H 7.640174 10.028597 9.644387 14.029958 10.659057 43 H 6.493435 8.703484 8.640812 13.663352 9.865379 44 H 3.242154 4.894274 4.844819 9.807879 5.997294 45 H 2.571703 3.863837 3.489000 8.065840 4.423557 46 H 2.769140 4.837995 4.182069 8.520364 5.054109 47 H 2.704267 4.546267 4.394676 9.368467 5.548569 48 H 3.436953 5.734237 5.396489 10.198624 6.501118 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413153 1.404389 0.000000 24 C 2.787656 2.426550 1.402944 0.000000 25 C 2.414232 2.788689 2.413810 1.384845 0.000000 26 C 8.083817 9.134802 9.088480 7.959910 6.734503 27 C 8.783625 9.705311 9.462873 8.222021 7.119324 28 C 10.165312 11.090896 10.829985 9.570784 8.489510 29 C 10.901116 11.925705 11.793389 10.591558 9.430205 30 C 10.354207 11.475498 11.504247 10.397619 9.150668 31 C 8.992704 10.134613 10.219340 9.161667 7.885057 32 H 8.492136 9.008443 8.689712 7.791613 7.196442 33 H 9.200545 10.215936 10.298269 9.363474 8.248599 34 H 5.213464 6.100189 5.922337 4.770004 3.576208 35 H 6.810289 8.079346 8.406252 7.537075 6.159356 36 H 2.897819 4.226168 5.275095 5.302087 4.311403 37 H 1.085673 2.131538 3.391455 3.873227 3.403406 38 H 2.146633 1.084827 2.158559 3.408677 3.873496 39 H 3.872582 3.409012 2.157342 1.084939 2.147638 40 H 3.396252 3.873227 3.397582 2.142840 1.084563 41 H 8.363994 9.171629 8.796329 7.501812 6.499851 42 H 11.980320 12.995801 12.837584 11.616755 10.475690 43 H 11.065441 12.238621 12.352745 11.294805 10.016226 44 H 6.999037 8.170981 8.480020 7.677266 6.418228 45 H 5.433333 6.517483 6.762873 5.983072 4.782383 46 H 6.399449 7.378335 7.263236 6.113595 4.894904 47 H 6.725829 7.871175 8.036666 7.086156 5.790763 48 H 7.801817 8.897414 8.900658 7.789908 6.516161 26 27 28 29 30 26 C 0.000000 27 C 1.395749 0.000000 28 C 2.408881 1.386761 0.000000 29 C 2.828284 2.431477 1.386774 0.000000 30 C 2.446089 2.788999 2.383123 1.390825 0.000000 31 C 1.395917 2.380474 2.722040 2.394687 1.385276 32 H 5.433457 5.351279 6.066522 6.792840 6.856322 33 H 3.133313 3.745672 4.117011 3.999478 3.419405 34 H 3.191146 3.605207 4.991211 5.874926 5.632793 35 H 2.738693 4.016031 4.968791 5.023956 4.072819 36 H 7.259076 8.309774 9.590908 9.988040 9.139664 37 H 8.393747 9.230977 10.595601 11.216371 10.546742 38 H 10.124021 10.739577 12.126227 12.930277 12.433502 39 H 8.178332 8.257570 9.557856 10.673518 10.620235 40 H 5.891137 6.159912 7.512661 8.506666 8.320576 41 H 2.148274 1.082490 2.148183 3.406459 3.871371 42 H 3.911796 3.406883 2.148099 1.083739 2.164409 43 H 3.412742 3.872485 3.381070 2.164523 1.084047 44 H 2.796580 4.054167 5.001948 5.059875 4.117916 45 H 3.457966 4.456445 5.683803 6.126036 5.444674 46 H 3.347429 3.687324 4.793938 5.514581 5.293699 47 H 4.010341 4.726620 5.655422 5.994788 5.447834 48 H 2.668649 3.173608 3.938275 4.285004 3.919962 31 32 33 34 35 31 C 0.000000 32 H 6.217496 0.000000 33 H 2.932284 4.161181 0.000000 34 H 4.431147 5.110438 5.046649 0.000000 35 H 2.803858 7.112102 4.624984 3.506342 0.000000 36 H 7.775025 8.963894 8.335802 5.284835 5.186505 37 H 9.166521 8.983945 9.366319 5.760530 6.831277 38 H 11.078263 9.835313 11.077680 7.136302 8.953998 39 H 9.457361 7.780332 9.651572 5.028861 8.071713 40 H 7.110434 6.679786 7.622024 2.734729 5.606934 41 H 3.369341 5.067307 4.374689 3.166291 4.503710 42 H 3.388945 7.525130 4.759522 6.928472 6.030666 43 H 2.136103 7.628207 3.851881 6.553849 4.547030 44 H 2.865104 5.165036 2.657639 3.606619 2.527803 45 H 4.126962 4.633163 3.784408 2.485034 3.136210 46 H 4.296238 7.383860 6.254422 2.607010 3.060202 47 H 4.456938 8.588900 6.752155 3.877979 2.517507 48 H 3.122366 7.753862 5.679619 3.705398 2.476211 36 37 38 39 40 36 H 0.000000 37 H 2.230962 0.000000 38 H 4.672700 2.456490 0.000000 39 H 6.325385 4.958130 4.303746 0.000000 40 H 4.796954 4.300132 4.958044 2.473476 0.000000 41 H 8.241550 8.922411 10.228155 7.432790 5.491639 42 H 11.051297 12.299157 14.005011 11.659981 9.533900 43 H 9.627849 11.172952 13.163851 11.571797 9.231610 44 H 5.754106 7.027145 8.997255 8.191229 5.950604 45 H 4.752326 5.596177 7.370682 6.519285 4.407350 46 H 5.864917 6.834881 8.398822 6.345092 4.032399 47 H 5.457822 6.906481 8.791027 7.512165 5.157828 48 H 6.743381 8.083469 9.884399 8.056516 5.685272 41 42 43 44 45 41 H 0.000000 42 H 4.290514 0.000000 43 H 4.954938 2.523747 0.000000 44 H 4.531020 6.061382 4.588263 0.000000 45 H 4.514378 7.182755 6.106257 1.773236 0.000000 46 H 3.508460 6.477717 6.135212 4.724384 4.363586 47 H 4.883470 6.915120 6.039571 4.868075 4.861797 48 H 3.508128 5.188062 4.635946 4.429029 4.755502 46 47 48 46 H 0.000000 47 H 1.773422 0.000000 48 H 1.771480 1.770629 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2380233 0.0707502 0.0647568 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.1716750110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.006065 -0.001642 0.001623 Rot= 1.000000 0.000050 0.000059 -0.000152 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= 39858075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 3517 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2907 2787. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28491925 A.U. after 8 cycles NFock= 8 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 -0.000175258 -0.000033204 0.000057561 2 9 0.000186007 -0.000062071 -0.000081459 3 9 0.000374266 -0.000122937 -0.000202945 4 8 0.000147477 -0.000338212 0.000113269 5 7 0.000221575 0.000749610 -0.000112651 6 7 0.000097454 -0.000310858 0.000136130 7 7 0.000268721 0.000319470 -0.000241884 8 7 0.000113146 0.000099680 -0.000015005 9 7 0.000115086 -0.000111122 0.000219150 10 6 -0.000345355 -0.000156084 0.000069683 11 6 -0.000190480 -0.000334102 -0.000027677 12 6 -0.000205647 -0.000353589 0.000091957 13 6 -0.000075266 0.000290691 -0.000230727 14 6 -0.000401519 -0.000163913 -0.000098213 15 6 0.000134787 0.000070221 0.000012539 16 6 0.000370633 0.000058713 -0.000015049 17 6 -0.000033851 0.000068244 -0.000130224 18 6 -0.000004879 -0.000028130 -0.000008343 19 6 -0.000102863 0.000178445 -0.000366303 20 6 -0.000013270 -0.000017798 -0.000014176 21 6 -0.000120137 0.000109244 0.000022334 22 6 0.000096277 -0.000106837 0.000215196 23 6 -0.000137059 0.000024048 0.000098980 24 6 0.000284262 -0.000115875 -0.000032212 25 6 -0.000041137 0.000011205 -0.000019314 26 6 -0.000090586 0.000068306 0.000154378 27 6 0.000054808 0.000068170 -0.000069594 28 6 -0.000399329 0.000128026 0.000345602 29 6 -0.000023436 -0.000023290 -0.000028464 30 6 -0.000009036 0.000011481 -0.000072942 31 6 -0.000086817 0.000021516 0.000151680 32 1 -0.000053223 0.000004223 -0.000020432 33 1 -0.000020344 0.000028542 0.000146177 34 1 0.000038444 0.000037825 0.000105122 35 1 0.000018342 -0.000033964 0.000051706 36 1 0.000010364 -0.000008230 -0.000027930 37 1 0.000048317 -0.000039426 -0.000038802 38 1 -0.000019288 0.000021782 -0.000061677 39 1 -0.000053691 0.000018410 0.000000146 40 1 0.000000249 -0.000000974 0.000011792 41 1 0.000041606 -0.000043396 -0.000067986 42 1 -0.000033941 0.000018594 -0.000006819 43 1 0.000042170 -0.000003167 -0.000015164 44 1 0.000124960 -0.000048639 0.000028947 45 1 -0.000069933 0.000060044 -0.000038020 46 1 -0.000043121 -0.000073318 -0.000019086 47 1 -0.000019433 0.000032374 -0.000012050 48 1 -0.000020050 0.000030272 0.000042798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749610 RMS 0.000153597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000442095 RMS 0.000081862 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -6.06D-06 DEPred=-4.43D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 7.1352D-01 5.0887D-02 Trust test= 1.37D+00 RLast= 1.70D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00050 0.00373 0.00530 0.00725 0.00790 Eigenvalues --- 0.00929 0.01147 0.01289 0.01485 0.01596 Eigenvalues --- 0.01725 0.01796 0.01850 0.01898 0.02040 Eigenvalues --- 0.02050 0.02122 0.02125 0.02133 0.02159 Eigenvalues --- 0.02174 0.02179 0.02184 0.02204 0.02209 Eigenvalues --- 0.02218 0.02230 0.02236 0.02244 0.02255 Eigenvalues --- 0.02259 0.02334 0.02379 0.02472 0.02492 Eigenvalues --- 0.02589 0.03305 0.04477 0.04913 0.04998 Eigenvalues --- 0.05400 0.05576 0.05593 0.05649 0.05908 Eigenvalues --- 0.07123 0.07510 0.08189 0.09567 0.12627 Eigenvalues --- 0.15737 0.15967 0.15977 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16007 0.16021 0.16057 0.16314 0.17408 Eigenvalues --- 0.18663 0.19195 0.20949 0.21695 0.22050 Eigenvalues --- 0.22415 0.22974 0.23458 0.23561 0.23794 Eigenvalues --- 0.24168 0.24501 0.24684 0.24987 0.24995 Eigenvalues --- 0.25002 0.25129 0.25257 0.25922 0.26452 Eigenvalues --- 0.26665 0.28936 0.29415 0.29646 0.30036 Eigenvalues --- 0.30954 0.33568 0.34396 0.34427 0.34487 Eigenvalues --- 0.34559 0.34698 0.34793 0.35208 0.35264 Eigenvalues --- 0.35395 0.35438 0.35471 0.35496 0.35532 Eigenvalues --- 0.35693 0.35749 0.35936 0.36383 0.37688 Eigenvalues --- 0.38444 0.39277 0.41448 0.41889 0.42275 Eigenvalues --- 0.43041 0.43317 0.45163 0.45415 0.46086 Eigenvalues --- 0.46668 0.46703 0.46816 0.46958 0.47243 Eigenvalues --- 0.47683 0.48034 0.48696 0.49849 0.51470 Eigenvalues --- 0.52711 0.53008 0.53545 0.56377 0.58739 Eigenvalues --- 0.63201 0.67138 1.22516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.11296639D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03515 0.37373 -2.00000 0.52574 -0.08860 RFO-DIIS coefs: 0.63516 0.59020 -0.07062 -0.02146 0.02070 Iteration 1 RMS(Cart)= 0.02440801 RMS(Int)= 0.00008182 Iteration 2 RMS(Cart)= 0.00019601 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29370 0.00010 0.00140 -0.00023 0.00117 3.29486 R2 3.23702 -0.00009 -0.00049 0.00014 -0.00035 3.23667 R3 2.57078 -0.00021 -0.00093 0.00032 -0.00061 2.57017 R4 2.54401 0.00044 0.00111 -0.00021 0.00090 2.54491 R5 2.66141 0.00036 0.00112 -0.00037 0.00076 2.66216 R6 1.83997 0.00007 0.00018 -0.00018 -0.00000 1.83997 R7 2.56756 -0.00005 0.00033 -0.00006 0.00027 2.56783 R8 2.55143 -0.00020 -0.00063 -0.00002 -0.00065 2.55078 R9 2.73179 0.00019 0.00130 -0.00053 0.00077 2.73256 R10 2.50627 -0.00006 -0.00038 0.00007 -0.00030 2.50597 R11 2.56839 0.00018 0.00039 0.00012 0.00051 2.56890 R12 2.49876 0.00014 0.00064 0.00001 0.00065 2.49941 R13 2.46971 0.00001 -0.00029 0.00018 -0.00012 2.46959 R14 2.60568 0.00001 0.00020 -0.00003 0.00017 2.60585 R15 2.20900 0.00026 0.00030 -0.00001 0.00028 2.20928 R16 2.04356 -0.00005 -0.00017 0.00004 -0.00013 2.04343 R17 2.04503 -0.00007 -0.00028 -0.00009 -0.00037 2.04466 R18 2.92878 -0.00003 0.00042 0.00004 0.00046 2.92924 R19 2.06455 -0.00014 -0.00042 -0.00002 -0.00044 2.06411 R20 2.06482 -0.00006 -0.00054 0.00012 -0.00042 2.06440 R21 2.95422 0.00001 -0.00067 0.00153 0.00087 2.95509 R22 2.87279 -0.00008 -0.00031 -0.00046 -0.00077 2.87202 R23 2.88847 -0.00007 0.00003 -0.00035 -0.00032 2.88815 R24 2.83450 -0.00015 0.00001 0.00029 0.00030 2.83479 R25 2.06785 -0.00004 -0.00022 0.00012 -0.00010 2.06775 R26 2.06457 -0.00000 0.00003 -0.00010 -0.00007 2.06450 R27 2.06410 -0.00000 0.00002 0.00003 0.00005 2.06415 R28 2.06565 -0.00003 -0.00007 -0.00001 -0.00008 2.06557 R29 2.59894 0.00005 -0.00008 -0.00007 -0.00015 2.59878 R30 2.04182 -0.00003 -0.00008 0.00001 -0.00008 2.04174 R31 2.76593 0.00005 0.00014 0.00004 0.00018 2.76611 R32 2.69140 -0.00012 -0.00038 0.00006 -0.00032 2.69108 R33 2.65325 0.00006 0.00022 -0.00010 0.00012 2.65337 R34 2.65196 0.00005 0.00019 -0.00002 0.00017 2.65213 R35 2.61405 0.00011 0.00030 0.00003 0.00032 2.61438 R36 2.05163 -0.00007 -0.00025 0.00003 -0.00021 2.05141 R37 2.65391 0.00001 0.00008 -0.00003 0.00005 2.65396 R38 2.05003 -0.00006 -0.00021 -0.00001 -0.00022 2.04980 R39 2.65118 0.00005 0.00021 -0.00004 0.00017 2.65135 R40 2.61698 0.00008 0.00021 0.00000 0.00021 2.61719 R41 2.05024 -0.00006 -0.00021 -0.00000 -0.00021 2.05003 R42 2.04953 -0.00001 -0.00007 0.00001 -0.00007 2.04946 R43 2.63758 0.00008 0.00022 -0.00002 0.00019 2.63777 R44 2.63790 -0.00007 0.00006 -0.00030 -0.00025 2.63766 R45 2.62060 -0.00009 -0.00026 0.00001 -0.00025 2.62035 R46 2.04561 0.00003 0.00016 0.00003 0.00018 2.04579 R47 2.62062 0.00001 0.00002 0.00011 0.00013 2.62075 R48 2.62828 -0.00005 -0.00009 -0.00007 -0.00016 2.62812 R49 2.04797 0.00001 0.00003 0.00002 0.00006 2.04802 R50 2.61779 0.00008 0.00031 -0.00005 0.00027 2.61806 R51 2.04855 -0.00003 -0.00011 0.00001 -0.00010 2.04845 A1 1.55988 -0.00010 -0.00051 0.00023 -0.00028 1.55960 A2 1.85967 0.00002 -0.00065 -0.00007 -0.00072 1.85895 A3 1.91395 0.00024 0.00072 -0.00019 0.00053 1.91449 A4 2.11359 -0.00019 -0.00476 0.00164 -0.00312 2.11048 A5 2.25306 -0.00006 0.00342 -0.00157 0.00186 2.25492 A6 1.77634 -0.00026 -0.00113 0.00051 -0.00062 1.77572 A7 1.78007 -0.00026 -0.00109 0.00039 -0.00070 1.77937 A8 1.95478 -0.00010 -0.00013 0.00020 0.00007 1.95485 A9 2.02197 0.00026 0.00133 -0.00063 0.00070 2.02267 A10 2.11403 -0.00012 -0.00046 0.00039 -0.00007 2.11396 A11 2.14716 -0.00014 -0.00086 0.00024 -0.00062 2.14653 A12 1.93242 0.00002 0.00014 -0.00008 0.00006 1.93248 A13 2.13955 -0.00005 0.00038 -0.00084 -0.00045 2.13909 A14 2.21115 0.00003 -0.00056 0.00092 0.00035 2.21150 A15 1.96271 -0.00009 -0.00187 0.00026 -0.00160 1.96110 A16 1.89328 -0.00005 0.00312 -0.00245 0.00067 1.89395 A17 1.86919 0.00009 -0.00304 0.00258 -0.00046 1.86873 A18 1.93155 0.00008 0.00102 -0.00039 0.00064 1.93218 A19 1.91151 0.00001 0.00129 -0.00003 0.00128 1.91279 A20 1.89339 -0.00004 -0.00063 0.00010 -0.00053 1.89285 A21 1.91460 0.00004 -0.00004 0.00093 0.00088 1.91548 A22 1.92865 -0.00010 -0.00104 0.00007 -0.00097 1.92768 A23 1.86457 0.00006 0.00054 -0.00078 -0.00023 1.86434 A24 1.90889 -0.00004 0.00031 0.00025 0.00055 1.90945 A25 1.91775 -0.00005 -0.00150 0.00043 -0.00107 1.91668 A26 1.92903 0.00010 0.00171 -0.00089 0.00082 1.92985 A27 1.93734 0.00007 0.00014 -0.00043 -0.00029 1.93704 A28 1.92891 -0.00031 -0.00066 0.00006 -0.00060 1.92831 A29 1.88094 0.00010 0.00138 -0.00056 0.00081 1.88175 A30 1.92246 0.00018 0.00056 0.00078 0.00134 1.92380 A31 1.90517 -0.00009 -0.00065 -0.00004 -0.00068 1.90449 A32 1.88773 0.00004 -0.00079 0.00018 -0.00060 1.88712 A33 1.92315 0.00014 0.00116 0.00013 0.00130 1.92444 A34 1.93392 -0.00005 -0.00041 0.00003 -0.00037 1.93354 A35 1.93232 -0.00008 -0.00070 -0.00024 -0.00094 1.93138 A36 1.89414 -0.00003 0.00004 0.00004 0.00008 1.89422 A37 1.89007 0.00000 0.00051 -0.00006 0.00045 1.89051 A38 1.88905 0.00002 -0.00061 0.00010 -0.00051 1.88854 A39 1.98686 0.00011 0.00013 -0.00027 -0.00013 1.98673 A40 2.13972 -0.00016 -0.00330 0.00072 -0.00257 2.13715 A41 2.15661 0.00005 0.00312 -0.00045 0.00269 2.15930 A42 1.93183 0.00010 0.00063 -0.00016 0.00047 1.93229 A43 2.10244 -0.00005 0.00007 0.00010 0.00017 2.10260 A44 2.24877 -0.00005 -0.00068 0.00006 -0.00062 2.24815 A45 1.99140 -0.00001 -0.00012 -0.00001 -0.00013 1.99127 A46 2.08839 0.00003 0.00039 -0.00010 0.00028 2.08867 A47 2.20336 -0.00001 -0.00026 0.00011 -0.00014 2.20321 A48 2.11590 -0.00001 -0.00028 0.00007 -0.00020 2.11569 A49 2.09693 0.00000 0.00022 -0.00006 0.00016 2.09709 A50 2.07036 0.00001 0.00006 -0.00001 0.00005 2.07040 A51 2.11147 -0.00001 -0.00001 0.00001 0.00000 2.11147 A52 2.09660 -0.00001 -0.00019 -0.00010 -0.00029 2.09631 A53 2.07507 0.00001 0.00020 0.00010 0.00029 2.07536 A54 2.09285 -0.00005 -0.00036 0.00004 -0.00032 2.09253 A55 2.10096 -0.00001 -0.00017 0.00003 -0.00014 2.10082 A56 2.08936 0.00007 0.00053 -0.00007 0.00046 2.08982 A57 2.09650 0.00000 -0.00024 0.00004 -0.00020 2.09630 A58 2.09893 -0.00011 -0.00042 0.00003 -0.00039 2.09854 A59 2.08776 0.00011 0.00066 -0.00007 0.00058 2.08834 A60 2.09367 -0.00009 -0.00056 0.00005 -0.00051 2.09316 A61 2.08935 0.00006 0.00052 -0.00016 0.00037 2.08971 A62 2.10016 0.00002 0.00004 0.00011 0.00015 2.10031 A63 2.11025 0.00003 0.00022 -0.00001 0.00020 2.11046 A64 2.08016 -0.00002 0.00008 -0.00021 -0.00013 2.08003 A65 2.09276 -0.00002 -0.00030 0.00022 -0.00008 2.09268 A66 2.10397 0.00006 0.00024 0.00011 0.00035 2.10431 A67 2.13651 -0.00001 -0.00019 -0.00012 -0.00031 2.13621 A68 2.04229 -0.00005 -0.00011 0.00006 -0.00005 2.04224 A69 2.09318 0.00000 0.00002 -0.00008 -0.00006 2.09311 A70 2.08841 0.00008 0.00058 -0.00003 0.00056 2.08896 A71 2.10158 -0.00008 -0.00060 0.00011 -0.00049 2.10109 A72 2.07055 -0.00008 -0.00044 0.00010 -0.00035 2.07020 A73 2.07484 0.00003 0.00021 -0.00003 0.00018 2.07502 A74 2.13779 0.00005 0.00024 -0.00007 0.00017 2.13796 A75 2.06265 -0.00003 -0.00020 0.00010 -0.00010 2.06255 A76 2.09970 0.00005 0.00046 -0.00016 0.00030 2.10000 A77 2.12084 -0.00002 -0.00026 0.00006 -0.00020 2.12063 A78 2.08080 -0.00000 0.00012 -0.00017 -0.00005 2.08075 A79 2.12059 -0.00003 -0.00035 0.00013 -0.00022 2.12037 A80 2.08179 0.00004 0.00023 0.00004 0.00027 2.08206 A81 2.08057 -0.00006 -0.00007 -0.00036 -0.00043 2.08015 A82 2.05280 0.00003 0.00014 0.00019 0.00033 2.05313 A83 2.14966 0.00003 -0.00007 0.00016 0.00010 2.14975 A84 3.14273 -0.00018 -0.00268 0.00043 -0.00225 3.14048 A85 3.14230 0.00002 -0.00022 -0.00027 -0.00049 3.14181 D1 -0.00071 0.00000 0.00022 -0.00067 -0.00045 -0.00116 D2 3.14067 0.00001 -0.00367 0.00129 -0.00241 3.13826 D3 0.00474 -0.00001 -0.00009 0.00082 0.00073 0.00547 D4 -3.11999 0.00000 -0.00081 0.00087 0.00006 -3.11993 D5 1.23708 -0.00008 -0.01545 -0.00089 -0.01634 1.22074 D6 -0.86892 0.00001 -0.01514 -0.00184 -0.01698 -0.88590 D7 -2.96820 -0.00009 -0.01695 -0.00032 -0.01728 -2.98548 D8 0.00622 0.00002 0.00218 0.00006 0.00224 0.00847 D9 3.07728 -0.00005 -0.00511 -0.00165 -0.00681 3.07047 D10 -0.00820 -0.00001 -0.00224 0.00008 -0.00216 -0.01036 D11 -3.13795 0.00004 0.00073 -0.00002 0.00072 -3.13723 D12 -3.07196 0.00007 0.00638 0.00178 0.00813 -3.06383 D13 0.08148 0.00012 0.00935 0.00169 0.01101 0.09249 D14 -1.51537 0.00008 -0.01823 0.01895 0.00073 -1.51464 D15 2.62563 0.00007 -0.02049 0.02100 0.00051 2.62615 D16 0.58529 0.00010 -0.01972 0.02077 0.00104 0.58633 D17 1.54060 0.00001 -0.02738 0.01698 -0.01040 1.53020 D18 -0.60158 0.00001 -0.02964 0.01903 -0.01061 -0.61219 D19 -2.64192 0.00003 -0.02887 0.01880 -0.01009 -2.65201 D20 -0.00253 -0.00002 -0.00154 -0.00017 -0.00172 -0.00425 D21 3.13038 0.00000 -0.00054 -0.00020 -0.00074 3.12963 D22 -0.00213 0.00002 0.00028 0.00022 0.00051 -0.00163 D23 -3.13486 -0.00001 -0.00074 0.00024 -0.00050 -3.13536 D24 0.00609 -0.00001 0.00118 -0.00017 0.00101 0.00709 D25 3.13523 -0.00006 -0.00193 -0.00008 -0.00203 3.13320 D26 -0.00356 0.00000 -0.00028 0.00032 0.00004 -0.00352 D27 3.13825 -0.00000 0.00372 -0.00167 0.00202 3.14028 D28 0.00740 -0.00001 0.00021 0.00034 0.00055 0.00795 D29 3.13924 0.00000 0.00093 0.00060 0.00153 3.14077 D30 1.04104 0.00014 -0.02610 0.01928 -0.00682 1.03421 D31 -3.12422 0.00001 -0.02722 0.02010 -0.00712 -3.13134 D32 -1.00383 0.00008 -0.02585 0.01942 -0.00643 -1.01026 D33 -3.12165 0.00007 -0.02265 0.01603 -0.00662 -3.12827 D34 -1.00372 -0.00006 -0.02377 0.01685 -0.00692 -1.01063 D35 1.11667 0.00001 -0.02241 0.01618 -0.00623 1.11044 D36 -1.03502 0.00008 -0.02196 0.01589 -0.00608 -1.04110 D37 1.08291 -0.00005 -0.02308 0.01672 -0.00637 1.07654 D38 -3.07989 0.00002 -0.02172 0.01604 -0.00568 -3.08557 D39 -1.00833 -0.00007 -0.00556 0.00387 -0.00170 -1.01002 D40 1.13010 -0.00000 -0.00521 0.00460 -0.00061 1.12949 D41 -3.09371 -0.00007 -0.00571 0.00452 -0.00120 -3.09490 D42 -3.11773 -0.00003 -0.00505 0.00251 -0.00253 -3.12027 D43 -0.97931 0.00004 -0.00469 0.00325 -0.00145 -0.98076 D44 1.08007 -0.00002 -0.00520 0.00317 -0.00203 1.07804 D45 1.05189 -0.00001 -0.00447 0.00239 -0.00208 1.04981 D46 -3.09287 0.00006 -0.00412 0.00312 -0.00100 -3.09387 D47 -1.03349 -0.00000 -0.00462 0.00304 -0.00158 -1.03507 D48 -0.01677 -0.00001 -0.00466 0.00332 -0.00134 -0.01811 D49 -3.12649 -0.00001 -0.00248 0.00158 -0.00091 -3.12740 D50 2.05909 0.00004 -0.00521 0.00421 -0.00100 2.05808 D51 -1.05063 0.00005 -0.00303 0.00246 -0.00057 -1.05121 D52 -2.11581 0.00002 -0.00470 0.00422 -0.00048 -2.11629 D53 1.05766 0.00003 -0.00253 0.00248 -0.00005 1.05761 D54 1.01263 -0.00009 0.00343 0.00207 0.00550 1.01813 D55 3.10919 -0.00007 0.00398 0.00223 0.00620 3.11539 D56 -1.07781 -0.00013 0.00249 0.00222 0.00470 -1.07310 D57 -1.12953 0.00013 0.00378 0.00175 0.00554 -1.12399 D58 0.96703 0.00014 0.00433 0.00191 0.00624 0.97327 D59 3.06322 0.00008 0.00284 0.00190 0.00474 3.06796 D60 3.08346 0.00003 0.00480 0.00109 0.00589 3.08935 D61 -1.10318 0.00004 0.00535 0.00125 0.00660 -1.09658 D62 0.99301 -0.00002 0.00386 0.00123 0.00510 0.99811 D63 2.25880 0.00004 0.03453 -0.01221 0.02232 2.28111 D64 -0.88304 0.00005 0.03022 -0.01006 0.02017 -0.86287 D65 -1.87729 0.00005 0.03464 -0.01219 0.02245 -1.85484 D66 1.26407 0.00005 0.03034 -0.01004 0.02030 1.28437 D67 0.20358 0.00007 0.03371 -0.01167 0.02203 0.22561 D68 -2.93826 0.00007 0.02940 -0.00952 0.01988 -2.91837 D69 -0.00783 0.00001 -0.00005 -0.00084 -0.00089 -0.00871 D70 -3.13891 -0.00000 -0.00082 -0.00112 -0.00194 -3.14086 D71 3.11510 0.00000 0.00076 -0.00089 -0.00013 3.11497 D72 -0.01598 -0.00001 -0.00001 -0.00117 -0.00119 -0.01717 D73 3.01392 -0.00003 -0.00688 0.00140 -0.00549 3.00844 D74 -0.13002 -0.00002 -0.00632 0.00196 -0.00436 -0.13438 D75 -0.13871 -0.00002 -0.00607 0.00169 -0.00438 -0.14309 D76 3.00053 -0.00001 -0.00550 0.00225 -0.00325 2.99728 D77 3.13418 0.00001 0.00066 0.00087 0.00153 3.13571 D78 -0.01848 0.00001 0.00074 0.00088 0.00162 -0.01686 D79 -0.00510 0.00000 0.00010 0.00032 0.00042 -0.00468 D80 3.12543 0.00001 0.00018 0.00033 0.00051 3.12595 D81 -3.13551 -0.00001 -0.00069 -0.00101 -0.00170 -3.13721 D82 -0.00045 -0.00001 -0.00055 -0.00074 -0.00129 -0.00173 D83 0.00379 -0.00000 -0.00014 -0.00046 -0.00060 0.00319 D84 3.13885 -0.00000 0.00001 -0.00020 -0.00019 3.13866 D85 0.00262 0.00000 0.00017 0.00005 0.00022 0.00284 D86 3.13956 -0.00000 -0.00035 -0.00005 -0.00040 3.13916 D87 -3.12804 -0.00000 0.00009 0.00004 0.00013 -3.12791 D88 0.00890 -0.00001 -0.00043 -0.00006 -0.00049 0.00841 D89 -3.14126 -0.00001 -0.00091 -0.00018 -0.00109 3.14084 D90 0.00123 -0.00001 -0.00041 -0.00029 -0.00069 0.00054 D91 0.00496 -0.00001 -0.00039 -0.00008 -0.00047 0.00449 D92 -3.13573 -0.00000 0.00011 -0.00019 -0.00007 -3.13581 D93 3.13997 0.00001 0.00087 0.00004 0.00091 3.14088 D94 0.00035 0.00001 0.00079 -0.00007 0.00072 0.00107 D95 -0.00252 0.00001 0.00037 0.00015 0.00052 -0.00200 D96 3.14104 0.00001 0.00029 0.00004 0.00033 3.14137 D97 -0.00003 -0.00000 -0.00010 0.00023 0.00013 0.00011 D98 -3.13505 -0.00000 -0.00025 -0.00003 -0.00028 -3.13533 D99 3.13959 -0.00000 -0.00002 0.00034 0.00032 3.13991 D100 0.00457 -0.00000 -0.00016 0.00007 -0.00009 0.00448 D101 -3.11284 -0.00001 0.00277 -0.00270 0.00007 -3.11276 D102 0.02173 0.00002 0.00304 -0.00205 0.00099 0.02273 D103 -0.00144 -0.00001 0.00071 -0.00105 -0.00034 -0.00179 D104 3.13312 0.00001 0.00098 -0.00040 0.00058 3.13371 D105 -0.00981 0.00002 -0.00354 0.00347 -0.00007 -0.00988 D106 3.11217 0.00001 -0.00281 0.00293 0.00012 3.11228 D107 -3.12059 0.00002 -0.00144 0.00178 0.00034 -3.12026 D108 0.00138 0.00002 -0.00071 0.00124 0.00053 0.00191 D109 3.14113 0.00001 -0.00022 0.00025 0.00003 3.14116 D110 0.00067 -0.00000 -0.00035 0.00006 -0.00029 0.00038 D111 0.00662 -0.00002 -0.00050 -0.00040 -0.00090 0.00571 D112 -3.13384 -0.00003 -0.00063 -0.00060 -0.00123 -3.13507 D113 -3.14019 0.00001 -0.00018 0.00061 0.00043 -3.13976 D114 -0.00054 -0.00001 -0.00017 -0.00002 -0.00019 -0.00073 D115 0.00027 0.00002 -0.00006 0.00081 0.00075 0.00102 D116 3.13992 0.00001 -0.00004 0.00018 0.00013 3.14005 D117 -0.00037 -0.00001 0.00007 -0.00063 -0.00056 -0.00093 D118 3.13796 -0.00002 0.00003 -0.00089 -0.00086 3.13710 D119 -3.13999 -0.00000 0.00006 0.00001 0.00007 -3.13993 D120 -0.00167 -0.00001 0.00002 -0.00025 -0.00023 -0.00190 D121 3.12179 -0.00001 0.00104 -0.00094 0.00011 3.12189 D122 -0.00048 -0.00000 0.00033 -0.00040 -0.00007 -0.00055 D123 -0.01661 -0.00000 0.00108 -0.00068 0.00040 -0.01621 D124 -3.13888 0.00000 0.00037 -0.00015 0.00022 -3.13866 Item Value Threshold Converged? Maximum Force 0.000442 0.000002 NO RMS Force 0.000082 0.000001 NO Maximum Displacement 0.120239 0.000006 NO RMS Displacement 0.024395 0.000004 NO Predicted change in Energy=-1.555485D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.916586 8.080436 6.723634 2 9 0 -1.965259 10.834379 2.904315 3 9 0 2.368908 9.463476 -0.062430 4 8 0 1.135959 8.384515 4.439000 5 7 0 1.117822 11.219997 5.013776 6 7 0 2.257681 10.961431 5.706814 7 7 0 2.556493 12.716244 4.288308 8 7 0 -0.472280 7.326944 6.507290 9 7 0 3.640358 4.081810 12.059554 10 6 0 3.078206 11.888910 5.232400 11 6 0 1.321019 12.257854 4.174988 12 6 0 -0.045740 10.373113 5.154666 13 6 0 -0.012998 9.160574 4.189550 14 6 0 -1.305354 8.302972 4.388781 15 6 0 -1.296220 7.078690 3.473967 16 6 0 -1.438217 7.878809 5.821527 17 6 0 -2.158484 7.373256 8.086998 18 6 0 -0.856694 7.035987 7.799225 19 6 0 2.874665 4.586468 11.334408 20 6 0 0.098171 6.411325 8.716082 21 6 0 -0.202127 6.245265 10.077609 22 6 0 0.701334 5.647919 10.938377 23 6 0 1.940881 5.201144 10.452275 24 6 0 2.254015 5.365177 9.094502 25 6 0 1.340773 5.963071 8.242086 26 6 0 0.088588 9.647650 2.753495 27 6 0 1.194711 9.317802 1.968583 28 6 0 1.290138 9.797728 0.671159 29 6 0 0.318447 10.607942 0.103091 30 6 0 -0.788218 10.945724 0.874686 31 6 0 -0.881198 10.465017 2.170701 32 1 0 4.094780 11.972302 5.591436 33 1 0 0.545923 12.641483 3.524797 34 1 0 0.999569 7.958245 5.303711 35 1 0 -2.165762 8.930952 4.138521 36 1 0 -2.706982 7.232172 9.007107 37 1 0 -1.150260 6.596296 10.472908 38 1 0 0.460001 5.526670 11.988926 39 1 0 3.211211 5.020729 8.717699 40 1 0 1.580921 6.084371 7.191460 41 1 0 1.976684 8.692242 2.379909 42 1 0 0.429639 10.964522 -0.914278 43 1 0 -1.577491 11.578970 0.485978 44 1 0 -0.938414 10.978873 4.983605 45 1 0 -0.061168 10.018663 6.187885 46 1 0 -0.414464 6.464875 3.672132 47 1 0 -2.187529 6.468072 3.634704 48 1 0 -1.274807 7.381943 2.424044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.803793 0.000000 3 F 8.712055 5.428255 0.000000 4 O 4.662095 4.239652 4.790322 0.000000 5 N 5.390446 3.755518 5.515292 2.893209 0.000000 6 N 6.008918 5.069850 5.961579 3.083199 1.358837 7 N 7.574703 5.089509 5.435495 4.561196 2.198826 8 N 2.566941 5.245238 7.469828 2.825369 4.462609 9 N 9.351714 12.682214 13.323716 9.102644 10.342142 10 C 7.257119 5.654075 5.866946 4.084433 2.082870 11 C 6.473308 3.800069 5.182888 3.886735 1.349815 12 C 3.994969 2.993560 5.820314 2.421387 1.446008 13 C 4.002386 2.874852 4.883089 1.408757 2.489845 14 C 2.845545 3.007846 5.887296 2.443191 3.843363 15 C 3.766885 3.857113 5.623741 2.924374 5.034783 16 C 1.743567 4.186084 7.185145 2.965383 4.283612 17 C 1.712770 6.235135 9.554029 5.018355 5.914076 18 C 2.547729 6.294191 8.837580 4.132833 5.400313 19 C 8.185697 11.555420 12.406809 8.061942 9.329556 20 C 3.980520 7.589321 9.567348 4.823268 6.153868 21 C 4.688847 8.696249 10.944747 6.177440 7.220293 22 C 6.063872 9.927550 11.762526 7.065392 8.143858 23 C 6.766688 10.196223 11.353840 6.851367 8.153606 24 C 6.303075 9.275390 10.032878 5.660402 7.226492 25 C 4.991396 7.946779 9.070550 4.513182 6.173085 26 C 5.220080 2.376838 3.628114 2.352323 2.939467 27 C 6.406586 3.627811 2.350525 2.641484 3.591303 28 C 7.568227 4.081573 1.346707 4.027104 4.572840 29 C 7.790078 3.621248 2.354058 4.940856 5.012827 30 C 6.852009 2.348876 3.611466 4.792347 4.565116 31 C 5.527949 1.360075 4.068556 3.680026 3.556564 32 H 8.098626 6.726036 6.421763 4.791132 3.124409 33 H 6.559320 3.155417 5.127494 4.393824 2.136527 34 H 4.167419 4.776971 5.739013 0.973670 3.276747 35 H 2.823106 2.277389 6.204417 3.360095 4.097282 36 H 2.444940 7.125316 10.630140 6.079777 6.817519 37 H 4.402230 8.712587 11.471643 6.695712 7.504994 38 H 6.756209 10.797399 12.820980 8.100962 9.027703 39 H 7.133582 9.715442 9.876140 5.824860 7.518794 40 H 4.942743 7.315572 8.041032 3.614511 5.597449 41 H 6.571631 4.516931 2.591073 2.245300 3.750259 42 H 8.823428 4.509338 2.596064 5.984389 5.973331 43 H 7.276075 2.559909 4.511111 5.761401 5.281527 44 H 3.916861 2.323518 6.220713 3.366052 2.070545 45 H 3.492443 3.882369 6.729037 2.676220 2.052256 46 H 4.264072 4.699688 5.539469 2.583972 5.172919 47 H 3.559878 4.432551 6.588046 3.919849 5.950460 48 H 4.655084 3.553407 4.877703 3.298028 5.211722 6 7 8 9 10 6 N 0.000000 7 N 2.276141 0.000000 8 N 4.615512 6.568250 0.000000 9 N 9.465637 11.667068 7.633631 0.000000 10 C 1.326102 1.359403 5.919698 10.386378 0.000000 11 C 2.214619 1.322633 5.741901 11.592817 2.083733 12 C 2.440643 3.607279 3.360160 10.042176 3.473143 13 C 3.271263 4.388033 2.990829 10.053746 4.252869 14 C 4.636792 5.865231 2.476837 10.055796 5.725927 15 C 5.717649 6.876669 3.153023 10.347144 6.735422 16 C 4.814082 6.458270 1.306851 8.895061 6.068447 17 C 6.167884 8.075183 2.311040 7.761533 7.480827 18 C 5.430159 7.499447 1.378959 6.863020 6.754471 19 C 8.525881 10.762994 6.481769 1.169103 9.518487 20 C 5.867082 8.087061 2.458158 5.399308 7.142870 21 C 6.884528 9.110410 3.740346 4.834598 8.129413 22 C 7.617407 9.880601 4.881704 3.513915 8.783943 23 C 7.469984 9.739107 5.089723 2.593159 8.559603 24 C 6.541751 8.788014 4.239679 3.515752 7.625891 25 C 5.679079 7.919324 2.856017 4.837385 6.869677 26 C 3.892696 4.226402 4.448733 11.410363 4.483975 27 C 4.219692 4.334165 5.228980 11.628607 4.561870 28 C 5.258153 4.817174 6.578093 12.957268 5.326833 29 C 5.940312 5.193248 7.239058 14.020788 5.963804 30 C 5.712024 5.096533 6.702359 13.850158 5.901569 31 C 4.754270 4.622770 5.368493 12.608696 5.203686 32 H 2.100024 2.148935 6.578463 10.212880 1.081334 33 H 3.242513 2.151960 6.178700 12.477404 3.145590 34 H 3.280925 5.108191 2.003368 8.224471 4.447015 35 H 5.113633 6.053971 3.324423 10.952989 6.119255 36 H 7.031870 8.946859 3.354394 7.715630 8.330787 37 H 7.306443 9.457434 4.088964 5.638271 8.564730 38 H 8.499013 10.741731 5.844525 3.493892 9.642807 39 H 6.728045 8.903321 4.875720 3.497675 7.703045 40 H 5.142752 7.304915 2.495539 5.652421 6.306540 41 H 4.036890 4.491187 4.989663 10.849858 4.423658 42 H 6.868814 5.887184 8.314151 15.033321 6.756556 43 H 6.507460 5.730701 7.453685 14.743847 6.655832 44 H 3.276944 3.964376 3.984405 10.890532 4.125930 45 H 2.548981 4.211590 2.741603 9.133675 3.777095 46 H 5.612425 6.948804 2.963886 9.616103 6.637268 47 H 6.651602 7.872268 3.454198 10.518394 7.724382 48 H 6.005647 6.827087 4.161727 11.308969 6.866465 11 12 13 14 15 11 C 0.000000 12 C 2.525876 0.000000 13 C 3.372382 1.550088 0.000000 14 C 4.752330 2.541396 1.563764 0.000000 15 C 5.845094 3.904059 2.548129 1.528344 0.000000 16 C 5.431437 2.933470 2.517442 1.500109 2.484229 17 C 7.160311 4.696956 4.794550 3.907558 4.702162 18 C 6.719034 4.334484 4.272639 3.665743 4.347743 19 C 10.607605 8.955626 8.961587 8.917774 9.240887 20 C 7.503253 5.329180 5.297190 4.926839 5.465298 21 C 8.562250 6.426426 6.572977 6.149311 6.745348 22 C 9.477272 7.505791 7.641707 7.346653 7.858419 23 C 9.464973 7.665545 7.662666 7.544888 7.918383 24 C 8.519454 6.774260 6.603252 6.591172 6.865181 25 C 7.494396 5.559052 5.336644 5.227340 5.561771 26 C 3.217561 2.511964 1.519808 2.534837 3.006049 27 C 3.678055 3.578202 2.532978 3.624579 3.672130 28 C 4.281355 4.713542 3.805681 4.774054 4.683817 29 C 4.506408 5.070127 4.347859 5.129987 5.140581 30 C 4.130686 4.381483 3.843963 4.427238 4.687034 31 C 3.475801 3.100078 2.555600 3.126376 3.652117 32 H 3.127557 4.460054 5.171551 6.638660 7.582480 33 H 1.081987 2.855178 3.587620 4.795454 5.860098 34 H 4.456903 2.635616 1.926718 2.503718 3.064674 35 H 4.819466 2.758055 2.165576 1.094207 2.151421 36 H 8.051810 5.638175 5.846805 4.943693 5.712219 37 H 8.821805 6.615739 6.881095 6.320869 7.017064 38 H 10.349291 8.393503 8.617381 8.281698 8.831625 39 H 8.751287 7.207701 6.930943 7.064843 7.214490 40 H 6.875940 5.018752 4.584220 4.594321 4.804828 41 H 4.045467 3.822931 2.730013 3.867670 3.809516 42 H 5.326152 6.116194 5.431318 6.181949 6.110235 43 H 4.740363 5.059348 4.691772 5.102754 5.409225 44 H 2.719318 1.092279 2.189321 2.765665 4.197435 45 H 3.313031 1.092435 2.175311 2.779994 4.187380 46 H 6.068226 4.196211 2.774110 2.164687 1.092488 47 H 6.791421 4.706048 3.505140 2.171111 1.092301 48 H 5.794707 4.232494 2.805834 2.170120 1.093050 16 17 18 19 20 16 C 0.000000 17 C 2.430376 0.000000 18 C 2.227063 1.375216 0.000000 19 C 7.735135 6.606395 5.693918 0.000000 20 C 3.590606 2.532499 1.463762 4.230207 0.000000 21 C 4.723412 3.010354 2.498946 3.714539 1.404104 22 C 5.978018 4.391550 3.769411 2.450895 2.425940 23 C 6.327086 5.207437 4.269865 1.424057 2.806151 24 C 5.537444 4.951524 3.761098 2.451280 2.425961 25 C 4.153546 3.775907 2.485184 3.716223 1.403447 26 C 3.856521 6.218396 5.759665 10.344558 6.784272 27 C 4.883461 7.242940 6.588728 10.626686 7.428241 28 C 6.136160 8.530283 7.940115 11.973840 8.809614 29 C 6.575298 8.963323 8.565647 12.997496 9.583514 30 C 5.856595 8.164411 7.952357 12.777427 9.101317 31 C 4.508577 6.796544 6.590837 11.516830 7.761031 32 H 6.886485 8.153672 7.332028 9.435092 7.527335 33 H 5.647552 7.475407 7.187465 11.458462 8.121872 34 H 2.493440 4.249964 3.244050 7.159202 3.853539 35 H 2.113962 4.244637 4.324963 9.801084 5.694558 36 H 3.489387 1.080442 2.218340 6.600823 2.937239 37 H 4.833539 2.704209 2.725451 4.580569 2.163152 38 H 6.868231 5.048899 4.643847 2.672635 3.409551 39 H 6.178480 5.896253 4.631708 2.673764 3.409513 40 H 3.769870 4.055412 2.686433 4.591460 2.151725 41 H 4.916091 7.170091 6.335629 9.891754 6.991315 42 H 7.640784 10.030879 9.644334 14.024551 10.657641 43 H 6.494511 8.706382 8.639550 13.653030 9.861391 44 H 3.249971 4.911221 4.845693 9.784433 5.989023 45 H 2.570886 3.873441 3.482188 8.038319 4.407955 46 H 2.768966 4.832991 4.189825 8.547354 5.070217 47 H 2.708107 4.543470 4.408729 9.404876 5.572078 48 H 3.437509 5.731493 5.402507 10.218972 6.512827 21 22 23 24 25 21 C 0.000000 22 C 1.383469 0.000000 23 C 2.413099 1.404415 0.000000 24 C 2.788133 2.427064 1.403035 0.000000 25 C 2.414397 2.788940 2.413627 1.384955 0.000000 26 C 8.081051 9.130477 9.081499 7.952171 6.728204 27 C 8.783390 9.704054 9.459211 8.217304 7.115645 28 C 10.165045 11.089787 10.826924 9.567093 8.486819 29 C 10.899310 11.922746 11.788612 10.586713 9.426730 30 C 10.350440 11.470109 11.496886 10.390528 9.145383 31 C 8.988138 10.128227 10.210629 9.152975 7.878223 32 H 8.449148 8.950033 8.609043 7.701558 7.121894 33 H 9.187520 10.192903 10.261311 9.321150 8.214974 34 H 5.212339 6.097214 5.915690 4.761064 3.568080 35 H 6.807462 8.076917 8.404729 7.537302 6.159818 36 H 2.897285 4.225669 5.274108 5.301396 4.310475 37 H 1.085560 2.131778 3.391464 3.873595 3.403348 38 H 2.146608 1.084710 2.158766 3.409143 3.873630 39 H 3.872947 3.409438 2.157555 1.084827 2.147733 40 H 3.396322 3.873442 3.397436 2.142863 1.084528 41 H 8.365972 9.172884 8.795006 7.498802 6.497529 42 H 11.978818 12.993288 12.833507 11.612781 10.472998 43 H 11.060715 12.232051 12.344338 11.287088 10.010585 44 H 6.992713 8.158870 8.460428 7.655368 6.400833 45 H 5.421103 6.500153 6.738080 5.955118 4.757417 46 H 6.412757 7.396671 7.288004 6.142655 4.921092 47 H 6.745553 7.896950 8.070202 7.124120 5.825111 48 H 7.811513 8.910996 8.919026 7.811206 6.534835 26 27 28 29 30 26 C 0.000000 27 C 1.395850 0.000000 28 C 2.408811 1.386630 0.000000 29 C 2.828363 2.431535 1.386843 0.000000 30 C 2.446162 2.789041 2.383041 1.390741 0.000000 31 C 1.395787 2.380411 2.721875 2.394700 1.385417 32 H 5.432080 5.346198 6.066623 6.800302 6.866241 33 H 3.125235 3.726874 4.096834 3.986866 3.417399 34 H 3.191799 3.606876 4.992861 5.876331 5.633603 35 H 2.741175 4.018838 4.971633 5.026756 4.075482 36 H 7.263429 8.313476 9.594116 9.991524 9.143763 37 H 8.392546 9.231956 10.596178 11.215324 10.543930 38 H 10.119961 10.738704 12.125301 12.927198 12.427813 39 H 8.168899 8.251162 9.552855 10.667545 10.611968 40 H 5.883839 6.154891 7.509188 8.503030 8.315481 41 H 2.148786 1.082587 2.147853 3.406400 3.871507 42 H 3.911908 3.407038 2.148366 1.083768 2.164237 43 H 3.412836 3.872481 3.380889 2.164273 1.083995 44 H 2.792897 4.049659 4.995872 5.053385 4.111797 45 H 3.457616 4.457684 5.684110 6.125037 5.442254 46 H 3.350673 3.691980 4.797855 5.517265 5.295602 47 H 4.008360 4.726147 5.653616 5.990887 5.442898 48 H 2.664735 3.170728 3.935424 4.281630 3.916352 31 32 33 34 35 31 C 0.000000 32 H 6.223640 0.000000 33 H 2.933812 4.160912 0.000000 34 H 4.431359 5.076984 5.030214 0.000000 35 H 2.806381 7.110215 4.636586 3.510434 0.000000 36 H 7.779538 8.966583 8.360488 5.289692 5.184776 37 H 9.163298 8.957714 9.364698 5.761706 6.826882 38 H 11.071749 9.781905 11.057551 7.134129 8.950566 39 H 9.447289 7.673238 9.599265 5.017537 8.072828 40 H 7.103528 6.599038 7.583625 2.722678 5.609019 41 H 3.369568 5.055594 4.353660 3.168931 4.506612 42 H 3.388938 7.534799 4.746694 6.930073 6.033431 43 H 2.136354 7.641667 3.856454 6.554498 4.549630 44 H 2.860025 5.166179 2.663766 3.603115 2.532692 45 H 4.124251 4.630806 3.786791 2.480373 3.132462 46 H 4.298054 7.372161 6.252562 2.625203 3.060407 47 H 4.452569 8.578622 6.752395 3.894072 2.513977 48 H 3.118407 7.741850 5.673577 3.714484 2.476421 36 37 38 39 40 36 H 0.000000 37 H 2.230761 0.000000 38 H 4.672233 2.456695 0.000000 39 H 6.324496 4.958387 4.304192 0.000000 40 H 4.795846 4.299920 4.958142 2.473577 0.000000 41 H 8.245501 8.925659 10.230072 7.427762 5.487134 42 H 11.054533 12.298190 14.002280 11.655076 9.531229 43 H 9.632240 11.169079 13.156729 11.563020 9.226575 44 H 5.775307 7.027397 8.986468 8.164700 5.931090 45 H 4.765803 5.591077 7.355386 6.487509 4.379758 46 H 5.857161 6.841726 8.415104 6.378779 4.063498 47 H 5.451275 6.917615 8.814118 7.555001 5.196052 48 H 6.738715 8.088075 9.896392 8.081447 5.706762 41 42 43 44 45 41 H 0.000000 42 H 4.290486 0.000000 43 H 4.955031 2.523259 0.000000 44 H 4.528323 6.054486 4.582268 0.000000 45 H 4.518065 7.181661 6.102912 1.772527 0.000000 46 H 3.514056 6.480315 6.136626 4.729763 4.368436 47 H 4.884886 6.910924 6.033896 4.871051 4.862801 48 H 3.505855 5.185017 4.632791 4.427462 4.753074 46 47 48 46 H 0.000000 47 H 1.773463 0.000000 48 H 1.771701 1.770288 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2379276 0.0710730 0.0647616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0967510739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.029314 -0.009038 0.008270 Rot= 1.000000 0.000255 0.000265 -0.000735 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= 39836208. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1355 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 2193 1151. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28492335 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000028523 -0.000116439 -0.000011307 2 9 -0.000042298 -0.000014294 -0.000068490 3 9 0.000067244 -0.000012551 -0.000051769 4 8 0.000027574 0.000023360 0.000017329 5 7 0.000053714 -0.000100390 0.000104849 6 7 0.000046720 0.000089238 0.000058350 7 7 -0.000022610 0.000008611 -0.000000144 8 7 -0.000000200 0.000033172 -0.000047539 9 7 -0.000045717 0.000006561 -0.000055002 10 6 -0.000021432 0.000010342 -0.000124345 11 6 -0.000013867 -0.000029021 0.000106886 12 6 0.000010109 -0.000145531 -0.000078779 13 6 -0.000102926 0.000034258 0.000028311 14 6 0.000163759 0.000074796 0.000053209 15 6 -0.000038949 -0.000029169 0.000039562 16 6 0.000063749 0.000069960 -0.000008986 17 6 -0.000034682 0.000067052 0.000014957 18 6 0.000020901 -0.000060104 -0.000034392 19 6 0.000074321 0.000006032 0.000090404 20 6 0.000040199 -0.000003282 -0.000016428 21 6 0.000011881 -0.000011646 -0.000018150 22 6 0.000022724 0.000008279 -0.000053510 23 6 -0.000042313 -0.000016144 -0.000018304 24 6 -0.000038556 0.000012513 0.000006431 25 6 -0.000034782 0.000024773 0.000016644 26 6 0.000018870 -0.000019468 -0.000034859 27 6 0.000047935 -0.000041932 -0.000012962 28 6 -0.000160781 0.000055027 0.000088851 29 6 0.000103610 -0.000007561 -0.000042874 30 6 -0.000021522 -0.000015318 0.000043800 31 6 -0.000024812 0.000046660 -0.000001655 32 1 0.000013110 0.000018123 0.000011048 33 1 -0.000064029 0.000063239 -0.000027842 34 1 -0.000045938 -0.000023338 0.000029860 35 1 0.000003158 0.000028074 0.000021450 36 1 -0.000006246 0.000010496 0.000007567 37 1 -0.000004563 0.000004345 0.000023328 38 1 0.000002142 -0.000010220 0.000012351 39 1 0.000002693 -0.000005932 -0.000008688 40 1 0.000021143 -0.000005204 -0.000009639 41 1 -0.000013521 0.000021850 -0.000016504 42 1 -0.000014053 -0.000002923 0.000011030 43 1 -0.000007128 0.000000160 -0.000008762 44 1 0.000018631 -0.000026265 -0.000067504 45 1 -0.000009396 -0.000000747 0.000034998 46 1 0.000010382 0.000004536 0.000002357 47 1 -0.000008957 -0.000014237 0.000006469 48 1 0.000003232 -0.000009739 -0.000011607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163759 RMS 0.000046886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325071 RMS 0.000048532 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -4.10D-06 DEPred=-1.56D-06 R= 2.64D+00 TightC=F SS= 1.41D+00 RLast= 7.08D-02 DXNew= 7.1352D-01 2.1237D-01 Trust test= 2.64D+00 RLast= 7.08D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00003 0.00362 0.00509 0.00627 0.00821 Eigenvalues --- 0.00916 0.01182 0.01383 0.01481 0.01621 Eigenvalues --- 0.01712 0.01805 0.01853 0.01906 0.02044 Eigenvalues --- 0.02053 0.02125 0.02130 0.02133 0.02159 Eigenvalues --- 0.02174 0.02183 0.02189 0.02209 0.02209 Eigenvalues --- 0.02218 0.02230 0.02236 0.02249 0.02255 Eigenvalues --- 0.02258 0.02389 0.02459 0.02482 0.02542 Eigenvalues --- 0.02710 0.03369 0.04530 0.04877 0.05044 Eigenvalues --- 0.05396 0.05584 0.05634 0.05685 0.05901 Eigenvalues --- 0.07191 0.07526 0.08165 0.09544 0.12606 Eigenvalues --- 0.15787 0.15886 0.15979 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16009 0.16027 0.16080 0.16229 0.18429 Eigenvalues --- 0.18887 0.19483 0.20135 0.22037 0.22378 Eigenvalues --- 0.22882 0.23001 0.23473 0.23628 0.23840 Eigenvalues --- 0.24258 0.24503 0.24601 0.24956 0.24992 Eigenvalues --- 0.25000 0.25188 0.25258 0.25904 0.26538 Eigenvalues --- 0.27836 0.29465 0.29595 0.30029 0.30808 Eigenvalues --- 0.31849 0.33468 0.34397 0.34429 0.34463 Eigenvalues --- 0.34555 0.34637 0.34760 0.35215 0.35343 Eigenvalues --- 0.35391 0.35432 0.35447 0.35498 0.35549 Eigenvalues --- 0.35691 0.35937 0.36171 0.36609 0.37406 Eigenvalues --- 0.38530 0.39714 0.41447 0.41975 0.42275 Eigenvalues --- 0.42956 0.43955 0.44861 0.45186 0.46384 Eigenvalues --- 0.46672 0.46727 0.46928 0.47119 0.47409 Eigenvalues --- 0.47859 0.48347 0.49003 0.51095 0.51502 Eigenvalues --- 0.52757 0.53429 0.54551 0.57627 0.60258 Eigenvalues --- 0.63712 0.68988 1.22967 Eigenvalue 1 is 3.01D-05 Eigenvector: D16 D15 D14 D19 D18 1 0.27134 0.26996 0.25864 0.25089 0.24951 D30 D31 D17 D32 D33 1 0.24671 0.24094 0.23818 0.23790 0.22146 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-9.82956500D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.30204 0.63153 0.57892 -2.00000 0.40794 RFO-DIIS coefs: 0.07957 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.12301635 RMS(Int)= 0.00594138 Iteration 2 RMS(Cart)= 0.01043078 RMS(Int)= 0.00003855 Iteration 3 RMS(Cart)= 0.00008613 RMS(Int)= 0.00001407 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29486 0.00001 -0.00039 -0.00027 -0.00065 3.29422 R2 3.23667 -0.00005 0.00014 0.00013 0.00026 3.23693 R3 2.57017 -0.00001 0.00059 0.00093 0.00152 2.57169 R4 2.54491 0.00009 -0.00065 -0.00034 -0.00099 2.54392 R5 2.66216 -0.00001 -0.00048 -0.00054 -0.00102 2.66114 R6 1.83997 0.00004 -0.00044 -0.00085 -0.00128 1.83869 R7 2.56783 0.00004 -0.00043 -0.00076 -0.00119 2.56664 R8 2.55078 -0.00001 0.00042 0.00018 0.00060 2.55138 R9 2.73256 0.00004 -0.00077 -0.00128 -0.00205 2.73051 R10 2.50597 0.00006 0.00020 0.00023 0.00043 2.50640 R11 2.56890 -0.00004 0.00020 0.00087 0.00107 2.56997 R12 2.49941 -0.00004 -0.00039 -0.00040 -0.00079 2.49863 R13 2.46959 -0.00006 0.00031 0.00061 0.00092 2.47051 R14 2.60585 0.00001 -0.00013 -0.00020 -0.00033 2.60552 R15 2.20928 -0.00007 0.00006 0.00022 0.00028 2.20956 R16 2.04343 0.00002 -0.00006 -0.00019 -0.00025 2.04317 R17 2.04466 0.00008 -0.00017 -0.00057 -0.00075 2.04391 R18 2.92924 -0.00010 0.00049 0.00081 0.00131 2.93055 R19 2.06411 -0.00002 -0.00032 -0.00066 -0.00098 2.06313 R20 2.06440 0.00003 0.00013 0.00020 0.00033 2.06473 R21 2.95509 -0.00013 0.00184 0.00516 0.00700 2.96209 R22 2.87202 0.00009 0.00010 -0.00124 -0.00114 2.87088 R23 2.88815 0.00001 -0.00056 -0.00164 -0.00221 2.88594 R24 2.83479 -0.00010 -0.00017 -0.00013 -0.00030 2.83449 R25 2.06775 0.00001 -0.00004 0.00008 0.00003 2.06779 R26 2.06450 0.00000 -0.00008 -0.00035 -0.00044 2.06407 R27 2.06415 0.00002 -0.00020 -0.00009 -0.00029 2.06386 R28 2.06557 0.00001 0.00001 -0.00010 -0.00009 2.06548 R29 2.59878 0.00004 0.00012 0.00009 0.00020 2.59899 R30 2.04174 0.00001 0.00001 -0.00004 -0.00003 2.04171 R31 2.76611 -0.00004 0.00009 0.00034 0.00044 2.76655 R32 2.69108 0.00003 -0.00029 -0.00035 -0.00064 2.69044 R33 2.65337 -0.00001 0.00014 0.00001 0.00015 2.65352 R34 2.65213 -0.00005 0.00036 0.00036 0.00072 2.65285 R35 2.61438 -0.00002 -0.00015 0.00018 0.00003 2.61441 R36 2.05141 0.00002 -0.00009 -0.00019 -0.00028 2.05113 R37 2.65396 -0.00004 0.00028 0.00017 0.00044 2.65440 R38 2.04980 0.00001 0.00001 -0.00017 -0.00015 2.04965 R39 2.65135 -0.00001 0.00014 0.00016 0.00031 2.65166 R40 2.61719 -0.00002 -0.00016 0.00003 -0.00013 2.61705 R41 2.05003 0.00000 0.00007 -0.00010 -0.00003 2.05000 R42 2.04946 0.00001 0.00001 0.00002 0.00003 2.04949 R43 2.63777 0.00002 0.00007 0.00014 0.00022 2.63799 R44 2.63766 0.00010 -0.00053 -0.00130 -0.00183 2.63583 R45 2.62035 -0.00002 0.00016 -0.00008 0.00008 2.62043 R46 2.04579 -0.00003 0.00004 0.00021 0.00025 2.04604 R47 2.62075 -0.00007 0.00031 0.00055 0.00086 2.62161 R48 2.62812 0.00002 -0.00027 -0.00056 -0.00083 2.62729 R49 2.04802 -0.00001 0.00007 0.00014 0.00021 2.04824 R50 2.61806 -0.00001 -0.00008 -0.00002 -0.00010 2.61796 R51 2.04845 0.00001 -0.00004 -0.00009 -0.00013 2.04832 A1 1.55960 -0.00000 0.00017 0.00014 0.00033 1.55993 A2 1.85895 -0.00006 0.00080 0.00056 0.00136 1.86031 A3 1.91449 -0.00002 -0.00002 0.00059 0.00058 1.91506 A4 2.11048 0.00033 0.00286 0.00532 0.00817 2.11865 A5 2.25492 -0.00030 -0.00274 -0.00652 -0.00924 2.24568 A6 1.77572 -0.00004 0.00033 -0.00034 -0.00001 1.77571 A7 1.77937 -0.00002 0.00041 -0.00028 0.00014 1.77951 A8 1.95485 -0.00004 -0.00036 -0.00029 -0.00063 1.95422 A9 2.02267 0.00003 -0.00053 0.00009 -0.00044 2.02223 A10 2.11396 -0.00001 0.00008 0.00005 0.00013 2.11409 A11 2.14653 -0.00002 0.00044 -0.00014 0.00030 2.14684 A12 1.93248 0.00005 -0.00019 -0.00006 -0.00025 1.93223 A13 2.13909 -0.00001 -0.00132 -0.00355 -0.00486 2.13423 A14 2.21150 -0.00004 0.00150 0.00354 0.00504 2.21654 A15 1.96110 0.00019 0.00191 0.00364 0.00552 1.96662 A16 1.89395 -0.00011 -0.00315 -0.00928 -0.01241 1.88155 A17 1.86873 0.00000 0.00370 0.00969 0.01340 1.88212 A18 1.93218 -0.00007 -0.00002 -0.00038 -0.00041 1.93177 A19 1.91279 -0.00005 -0.00192 -0.00278 -0.00476 1.90803 A20 1.89285 0.00004 -0.00049 -0.00074 -0.00120 1.89166 A21 1.91548 -0.00002 0.00045 0.00234 0.00277 1.91825 A22 1.92768 0.00006 -0.00058 -0.00224 -0.00282 1.92486 A23 1.86434 -0.00002 0.00015 -0.00115 -0.00102 1.86332 A24 1.90945 -0.00011 -0.00095 -0.00151 -0.00245 1.90700 A25 1.91668 0.00010 0.00229 0.00491 0.00719 1.92387 A26 1.92985 -0.00001 -0.00130 -0.00224 -0.00353 1.92631 A27 1.93704 0.00008 -0.00060 -0.00123 -0.00181 1.93523 A28 1.92831 0.00007 -0.00269 -0.00550 -0.00817 1.92014 A29 1.88175 -0.00007 0.00005 -0.00003 0.00003 1.88178 A30 1.92380 -0.00011 0.00179 0.00447 0.00623 1.93003 A31 1.90449 0.00003 0.00047 0.00065 0.00111 1.90560 A32 1.88712 0.00000 0.00102 0.00167 0.00267 1.88979 A33 1.92444 -0.00001 0.00018 0.00163 0.00181 1.92625 A34 1.93354 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-0.00002 2.09629 A53 2.07536 -0.00002 -0.00004 0.00028 0.00024 2.07560 A54 2.09253 0.00001 -0.00015 -0.00026 -0.00042 2.09211 A55 2.10082 0.00000 -0.00005 -0.00006 -0.00011 2.10072 A56 2.08982 -0.00001 0.00020 0.00032 0.00052 2.09034 A57 2.09630 -0.00000 -0.00020 -0.00017 -0.00037 2.09593 A58 2.09854 0.00002 -0.00011 -0.00035 -0.00046 2.09808 A59 2.08834 -0.00001 0.00031 0.00053 0.00084 2.08918 A60 2.09316 0.00001 -0.00018 -0.00040 -0.00058 2.09258 A61 2.08971 -0.00000 0.00010 -0.00001 0.00009 2.08980 A62 2.10031 -0.00001 0.00008 0.00041 0.00049 2.10080 A63 2.11046 -0.00001 -0.00010 0.00002 -0.00008 2.11038 A64 2.08003 0.00002 -0.00023 -0.00084 -0.00107 2.07896 A65 2.09268 -0.00001 0.00033 0.00082 0.00115 2.09384 A66 2.10431 -0.00007 0.00034 0.00033 0.00065 2.10497 A67 2.13621 0.00010 -0.00004 0.00010 0.00003 2.13624 A68 2.04224 -0.00003 -0.00021 -0.00025 -0.00046 2.04178 A69 2.09311 0.00000 0.00014 -0.00005 0.00009 2.09321 A70 2.08896 0.00001 -0.00012 0.00034 0.00021 2.08918 A71 2.10109 -0.00001 -0.00001 -0.00027 -0.00029 2.10080 A72 2.07020 -0.00001 0.00024 0.00012 0.00037 2.07057 A73 2.07502 -0.00003 0.00013 0.00015 0.00028 2.07530 A74 2.13796 0.00005 -0.00037 -0.00027 -0.00065 2.13732 A75 2.06255 -0.00002 0.00027 0.00030 0.00056 2.06311 A76 2.10000 0.00002 -0.00042 -0.00046 -0.00088 2.09913 A77 2.12063 0.00000 0.00015 0.00015 0.00030 2.12093 A78 2.08075 0.00002 -0.00030 -0.00069 -0.00099 2.07976 A79 2.12037 -0.00002 0.00023 0.00029 0.00052 2.12089 A80 2.08206 -0.00000 0.00008 0.00039 0.00046 2.08252 A81 2.08015 0.00009 -0.00054 -0.00142 -0.00197 2.07817 A82 2.05313 -0.00007 0.00003 0.00037 0.00038 2.05351 A83 2.14975 -0.00002 0.00047 0.00095 0.00141 2.15117 A84 3.14048 0.00002 0.00182 -0.00278 -0.00096 3.13952 A85 3.14181 0.00005 0.00101 -0.00428 -0.00327 3.13854 D1 -0.00116 0.00004 0.00112 -0.00256 -0.00144 -0.00260 D2 3.13826 -0.00001 0.00846 0.01006 0.01857 -3.12636 D3 0.00547 -0.00006 -0.00118 0.00249 0.00132 0.00679 D4 -3.11993 -0.00000 0.00061 0.00361 0.00423 -3.11570 D5 1.22074 -0.00005 0.00346 -0.00753 -0.00407 1.21667 D6 -0.88590 0.00005 0.00472 -0.00573 -0.00101 -0.88691 D7 -2.98548 0.00004 0.00652 -0.00106 0.00546 -2.98002 D8 0.00847 -0.00004 -0.00112 -0.00063 -0.00175 0.00672 D9 3.07047 -0.00005 0.00032 -0.00826 -0.00801 3.06245 D10 -0.01036 0.00003 0.00105 0.00056 0.00162 -0.00875 D11 -3.13723 0.00004 0.00175 0.00452 0.00627 -3.13096 D12 -3.06383 0.00000 -0.00084 0.00826 0.00738 -3.05644 D13 0.09249 0.00001 -0.00015 0.01222 0.01203 0.10452 D14 -1.51464 -0.00000 0.03383 0.08922 0.12302 -1.39162 D15 2.62615 0.00004 0.03481 0.09383 0.12863 2.75478 D16 0.58633 0.00005 0.03503 0.09433 0.12941 0.71574 D17 1.53020 0.00001 0.03577 0.08047 0.11620 1.64640 D18 -0.61219 0.00006 0.03675 0.08508 0.12181 -0.49038 D19 -2.65201 0.00006 0.03697 0.08558 0.12259 -2.52942 D20 -0.00425 0.00004 0.00089 0.00052 0.00140 -0.00285 D21 3.12963 0.00000 0.00048 -0.00011 0.00036 3.13000 D22 -0.00163 -0.00002 -0.00030 -0.00020 -0.00049 -0.00212 D23 -3.13536 0.00002 0.00013 0.00044 0.00057 -3.13479 D24 0.00709 -0.00001 -0.00046 -0.00023 -0.00070 0.00640 D25 3.13320 -0.00001 -0.00122 -0.00446 -0.00572 3.12748 D26 -0.00352 -0.00001 -0.00073 0.00186 0.00113 -0.00239 D27 3.14028 0.00004 -0.00817 -0.01094 -0.01906 3.12122 D28 0.00795 -0.00004 -0.00021 0.00012 -0.00008 0.00788 D29 3.14077 -0.00006 0.00085 0.00164 0.00249 -3.13993 D30 1.03421 0.00010 0.03610 0.08347 0.11956 1.15378 D31 -3.13134 0.00010 0.03506 0.08122 0.11627 -3.01506 D32 -1.01026 0.00008 0.03430 0.08060 0.11489 -0.89537 D33 -3.12827 0.00004 0.03336 0.07379 0.10715 -3.02112 D34 -1.01063 0.00004 0.03232 0.07154 0.10386 -0.90677 D35 1.11044 0.00001 0.03156 0.07092 0.10248 1.21292 D36 -1.04110 0.00001 0.03153 0.07086 0.10241 -0.93869 D37 1.07654 0.00001 0.03049 0.06862 0.09912 1.17565 D38 -3.08557 -0.00001 0.02973 0.06800 0.09773 -2.98784 D39 -1.01002 0.00000 0.00729 0.01461 0.02189 -0.98813 D40 1.12949 -0.00003 0.00729 0.01564 0.02293 1.15242 D41 -3.09490 -0.00003 0.00703 0.01455 0.02159 -3.07332 D42 -3.12027 0.00006 0.00772 0.01410 0.02181 -3.09846 D43 -0.98076 0.00002 0.00771 0.01513 0.02285 -0.95791 D44 1.07804 0.00002 0.00746 0.01404 0.02150 1.09954 D45 1.04981 0.00001 0.00631 0.01040 0.01671 1.06652 D46 -3.09387 -0.00002 0.00631 0.01143 0.01775 -3.07612 D47 -1.03507 -0.00002 0.00606 0.01034 0.01640 -1.01867 D48 -0.01811 -0.00001 0.00696 0.01676 0.02373 0.00562 D49 -3.12740 -0.00001 0.00351 0.00995 0.01346 -3.11394 D50 2.05808 0.00001 0.00883 0.02156 0.03039 2.08848 D51 -1.05121 0.00001 0.00537 0.01475 0.02013 -1.03108 D52 -2.11629 -0.00007 0.00831 0.02144 0.02974 -2.08655 D53 1.05761 -0.00007 0.00485 0.01463 0.01947 1.07708 D54 1.01813 0.00003 0.00099 0.00808 0.00907 1.02720 D55 3.11539 0.00002 0.00094 0.00878 0.00971 3.12510 D56 -1.07310 0.00003 0.00095 0.00765 0.00860 -1.06451 D57 -1.12399 -0.00004 0.00358 0.01281 0.01640 -1.10760 D58 0.97327 -0.00004 0.00352 0.01351 0.01704 0.99030 D59 3.06796 -0.00004 0.00354 0.01238 0.01592 3.08388 D60 3.08935 0.00001 0.00099 0.00771 0.00870 3.09805 D61 -1.09658 0.00000 0.00094 0.00841 0.00934 -1.08724 D62 0.99811 0.00001 0.00095 0.00728 0.00822 1.00634 D63 2.28111 -0.00002 -0.02942 -0.04493 -0.07435 2.20676 D64 -0.86287 -0.00008 -0.02135 -0.03106 -0.05241 -0.91528 D65 -1.85484 0.00005 -0.03079 -0.04718 -0.07798 -1.93281 D66 1.28437 -0.00000 -0.02272 -0.03330 -0.05604 1.22833 D67 0.22561 0.00002 -0.02856 -0.04278 -0.07133 0.15428 D68 -2.91837 -0.00004 -0.02050 -0.02890 -0.04939 -2.96777 D69 -0.00871 0.00007 0.00105 -0.00204 -0.00101 -0.00972 D70 -3.14086 0.00009 -0.00009 -0.00367 -0.00376 3.13857 D71 3.11497 0.00000 -0.00094 -0.00329 -0.00423 3.11074 D72 -0.01717 0.00002 -0.00208 -0.00491 -0.00699 -0.02416 D73 3.00844 0.00001 0.00190 0.00188 0.00379 3.01223 D74 -0.13438 -0.00002 0.00279 0.00415 0.00693 -0.12745 D75 -0.14309 -0.00001 0.00310 0.00359 0.00669 -0.13639 D76 2.99728 -0.00004 0.00399 0.00586 0.00984 3.00712 D77 3.13571 -0.00004 0.00078 0.00296 0.00374 3.13945 D78 -0.01686 -0.00003 0.00083 0.00321 0.00404 -0.01282 D79 -0.00468 -0.00001 -0.00009 0.00073 0.00064 -0.00403 D80 3.12595 0.00000 -0.00004 0.00098 0.00094 3.12689 D81 -3.13721 0.00004 -0.00098 -0.00338 -0.00436 -3.14157 D82 -0.00173 0.00002 -0.00060 -0.00248 -0.00308 -0.00482 D83 0.00319 0.00001 -0.00012 -0.00118 -0.00130 0.00189 D84 3.13866 -0.00001 0.00026 -0.00028 -0.00002 3.13864 D85 0.00284 -0.00000 0.00023 0.00028 0.00051 0.00335 D86 3.13916 0.00001 0.00019 -0.00003 0.00016 3.13932 D87 -3.12791 -0.00001 0.00018 0.00004 0.00022 -3.12769 D88 0.00841 -0.00000 0.00014 -0.00028 -0.00014 0.00827 D89 3.14084 0.00001 0.00005 -0.00063 -0.00058 3.14026 D90 0.00054 0.00001 -0.00017 -0.00087 -0.00103 -0.00049 D91 0.00449 -0.00000 0.00009 -0.00032 -0.00023 0.00426 D92 -3.13581 -0.00000 -0.00013 -0.00055 -0.00068 -3.13649 D93 3.14088 -0.00000 -0.00025 0.00019 -0.00006 3.14082 D94 0.00107 0.00000 -0.00034 -0.00003 -0.00037 0.00070 D95 -0.00200 -0.00000 -0.00004 0.00043 0.00039 -0.00161 D96 3.14137 0.00001 -0.00012 0.00021 0.00008 3.14145 D97 0.00011 -0.00001 0.00019 0.00060 0.00079 0.00089 D98 -3.13533 0.00001 -0.00019 -0.00030 -0.00049 -3.13582 D99 3.13991 -0.00002 0.00027 0.00083 0.00110 3.14101 D100 0.00448 0.00000 -0.00011 -0.00007 -0.00019 0.00429 D101 -3.11276 0.00001 -0.00407 -0.01005 -0.01412 -3.12689 D102 0.02273 -0.00000 -0.00299 -0.00669 -0.00968 0.01305 D103 -0.00179 0.00001 -0.00079 -0.00360 -0.00439 -0.00617 D104 3.13371 0.00001 0.00029 -0.00023 0.00006 3.13376 D105 -0.00988 -0.00003 0.00664 0.01700 0.02364 0.01376 D106 3.11228 -0.00001 0.00393 0.01057 0.01449 3.12678 D107 -3.12026 -0.00004 0.00329 0.01042 0.01370 -3.10655 D108 0.00191 -0.00001 0.00058 0.00398 0.00456 0.00647 D109 3.14116 -0.00001 0.00053 0.00136 0.00189 -3.14013 D110 0.00038 -0.00001 0.00020 0.00013 0.00033 0.00071 D111 0.00571 0.00000 -0.00056 -0.00203 -0.00258 0.00313 D112 -3.13507 0.00000 -0.00089 -0.00326 -0.00415 -3.13922 D113 -3.13976 -0.00001 0.00031 0.00193 0.00224 -3.13752 D114 -0.00073 0.00001 -0.00035 -0.00076 -0.00110 -0.00183 D115 0.00102 -0.00001 0.00064 0.00316 0.00381 0.00483 D116 3.14005 0.00001 -0.00002 0.00048 0.00046 3.14051 D117 -0.00093 0.00001 -0.00085 -0.00281 -0.00367 -0.00460 D118 3.13710 0.00002 -0.00133 -0.00477 -0.00611 3.13099 D119 -3.13993 -0.00000 -0.00018 -0.00010 -0.00028 -3.14020 D120 -0.00190 0.00000 -0.00066 -0.00206 -0.00272 -0.00462 D121 3.12189 0.00002 -0.00243 -0.00712 -0.00955 3.11234 D122 -0.00055 -0.00000 0.00025 -0.00076 -0.00051 -0.00106 D123 -0.01621 0.00002 -0.00196 -0.00521 -0.00717 -0.02338 D124 -3.13866 -0.00001 0.00072 0.00115 0.00188 -3.13678 Item Value Threshold Converged? Maximum Force 0.000325 0.000002 NO RMS Force 0.000049 0.000001 NO Maximum Displacement 0.836093 0.000006 NO RMS Displacement 0.128081 0.000004 NO Predicted change in Energy=-6.365263D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.863460 8.185775 6.751140 2 9 0 -1.868633 10.887480 2.952064 3 9 0 2.397412 9.394527 -0.052987 4 8 0 1.176047 8.359192 4.460800 5 7 0 1.077995 11.278540 4.973710 6 7 0 2.327664 11.036847 5.447672 7 7 0 2.293879 12.934284 4.190270 8 7 0 -0.470942 7.286196 6.512735 9 7 0 3.556162 3.945316 12.067078 10 6 0 3.008226 12.059921 4.948371 11 6 0 1.083519 12.403298 4.226889 12 6 0 -0.003603 10.345938 5.193256 13 6 0 0.034087 9.145008 4.212815 14 6 0 -1.265515 8.287784 4.394932 15 6 0 -1.238662 7.059151 3.488287 16 6 0 -1.414838 7.880430 5.830764 17 6 0 -2.126559 7.459967 8.116512 18 6 0 -0.851171 7.042513 7.815457 19 6 0 2.804539 4.471136 11.342011 20 6 0 0.082646 6.383468 8.730292 21 6 0 -0.205755 6.256156 10.098628 22 6 0 0.679834 5.629991 10.957511 23 6 0 1.889070 5.114948 10.462010 24 6 0 2.190229 5.238976 9.097135 25 6 0 1.294595 5.865629 8.246810 26 6 0 0.145074 9.639402 2.780600 27 6 0 1.237661 9.282772 1.988271 28 6 0 1.333622 9.756217 0.688461 29 6 0 0.375023 10.586273 0.125714 30 6 0 -0.715058 10.954721 0.906036 31 6 0 -0.807321 10.479749 2.204157 32 1 0 4.063815 12.180251 5.148995 33 1 0 0.188828 12.789545 3.757654 34 1 0 1.032874 7.924270 5.319320 35 1 0 -2.120756 8.914882 4.125415 36 1 0 -2.668883 7.365149 9.046143 37 1 0 -1.129712 6.660071 10.500215 38 1 0 0.448095 5.538934 12.013174 39 1 0 3.124019 4.841533 8.713868 40 1 0 1.523757 5.957373 7.190729 41 1 0 2.007026 8.638113 2.394195 42 1 0 0.486192 10.936517 -0.893977 43 1 0 -1.490329 11.608734 0.523786 44 1 0 -0.942452 10.894471 5.095182 45 1 0 0.074888 9.977826 6.218987 46 1 0 -0.366244 6.441016 3.711491 47 1 0 -2.137500 6.455012 3.629345 48 1 0 -1.188740 7.357706 2.438034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.766746 0.000000 3 F 8.685275 5.427557 0.000000 4 O 4.646864 4.235398 4.789355 0.000000 5 N 5.315968 3.594801 5.527934 2.965684 0.000000 6 N 6.064273 4.884596 5.741021 3.077332 1.358208 7 N 7.463547 4.800945 5.526828 4.717436 2.198554 8 N 2.567143 5.253681 7.468682 2.841536 4.550452 9 N 9.351590 12.676968 13.339137 9.110583 10.499207 10 C 7.261933 5.398483 5.700088 4.158125 2.082544 11 C 6.303807 3.555009 5.394103 4.051921 1.350130 12 C 3.907952 2.965560 5.847488 2.423886 1.444923 13 C 3.969761 2.871593 4.883096 1.408216 2.494126 14 C 2.848780 3.033816 5.867358 2.443494 3.843390 15 C 3.815162 3.916696 5.587095 2.909761 5.037522 16 C 1.743225 4.187505 7.172465 2.969629 4.300687 17 C 1.712909 6.203700 9.536747 5.007998 5.893036 18 C 2.547376 6.282642 8.831628 4.134849 5.453542 19 C 8.185405 11.549858 12.419803 8.069699 9.480347 20 C 3.980564 7.581658 9.569253 4.829863 6.250149 21 C 4.689616 8.676849 10.939887 6.173917 7.289523 22 C 6.064694 9.910754 11.762349 7.064136 8.238356 23 C 6.766615 10.190278 11.363907 6.859159 8.292717 24 C 6.302942 9.281264 10.051679 5.679782 7.397029 25 C 4.990944 7.953574 9.086031 4.534952 6.329274 26 C 5.189364 2.375314 3.627975 2.350513 2.892550 27 C 6.380244 3.626713 2.350371 2.640112 3.594639 28 C 7.539089 4.081433 1.346185 4.025798 4.554797 29 C 7.755413 3.621184 2.354198 4.939078 4.947370 30 C 6.815272 2.349784 3.611288 4.790552 4.457115 31 C 5.492274 1.360879 4.067274 3.677355 3.444257 32 H 8.155356 6.456911 6.131702 4.838729 3.123928 33 H 6.282685 2.915472 5.561022 4.593151 2.133670 34 H 4.159316 4.775276 5.734571 0.972992 3.372330 35 H 2.824472 2.308996 6.172758 3.360087 4.066755 36 H 2.445062 7.084138 10.610367 6.066052 6.777790 37 H 4.403318 8.682832 11.458094 6.684166 7.533026 38 H 6.757304 10.773945 12.816305 8.094574 9.104609 39 H 7.133453 9.730284 9.905324 5.852957 7.720755 40 H 4.940312 7.333522 8.065279 3.652691 5.781756 41 H 6.550512 4.515706 2.590997 2.244811 3.806423 42 H 8.788320 4.509949 2.595719 5.982653 5.907365 43 H 7.237547 2.561222 4.511087 5.759267 5.148508 44 H 3.710728 2.334698 6.317290 3.364241 2.060211 45 H 3.482603 3.908648 6.713569 2.631301 2.061260 46 H 4.303457 4.754466 5.525605 2.572843 5.203908 47 H 3.642549 4.491967 6.539552 3.911114 5.950895 48 H 4.700348 3.631224 4.818123 3.269063 5.190441 6 7 8 9 10 6 N 0.000000 7 N 2.276504 0.000000 8 N 4.799368 6.703654 0.000000 9 N 9.778320 12.018278 7.630843 0.000000 10 C 1.326328 1.359970 6.110670 10.808471 0.000000 11 C 2.214813 1.322217 5.816027 11.794913 2.083972 12 C 2.444768 3.603324 3.364736 10.044367 3.474021 13 C 3.219383 4.412005 2.999978 10.056403 4.228861 14 C 4.645056 5.856718 2.473785 10.048254 5.727144 15 C 5.690337 6.891213 3.128614 10.309314 6.721280 16 C 4.910810 6.479757 1.307340 8.893119 6.149005 17 C 6.305306 8.057531 2.311572 7.762285 7.587009 18 C 5.627264 7.599097 1.378782 6.862470 6.949065 19 C 8.836244 11.092027 6.478831 1.169250 9.925210 20 C 6.121244 8.271308 2.457425 5.398522 7.421864 21 C 7.134747 9.260360 3.740312 4.833921 8.398721 22 C 7.893526 10.087288 4.880915 3.513194 9.103580 23 C 7.772055 10.031980 5.087313 2.592966 8.937862 24 C 6.852209 9.127203 4.236987 3.515664 8.025376 25 C 5.970251 8.210967 2.853445 4.837017 7.223952 26 C 3.718847 4.178610 4.454872 11.414762 4.330795 27 C 4.028938 4.392942 5.232247 11.638137 4.428278 28 C 5.027746 4.825441 6.578725 12.968391 5.124275 29 C 5.686744 5.071073 7.238798 14.029188 5.688885 30 C 5.467300 4.874277 6.704680 13.854383 5.605782 31 C 4.545204 4.425701 5.373618 12.610155 4.958432 32 H 2.100190 2.149509 6.809961 10.767160 1.081201 33 H 3.240792 2.153914 6.189719 12.593882 3.146293 34 H 3.373587 5.288207 2.023076 8.229902 4.598177 35 H 5.102896 5.970662 3.327732 10.954177 6.072478 36 H 7.169089 8.900774 3.354898 7.718322 8.429839 37 H 7.525809 9.534261 4.089744 5.637586 8.780881 38 H 8.767305 10.922268 5.844004 3.493223 9.949321 39 H 7.048697 9.308313 4.872895 3.497709 8.142328 40 H 5.430062 7.633684 2.490837 5.653125 6.668802 41 H 3.896211 4.665326 4.993032 10.862174 4.385772 42 H 6.604362 5.753988 8.312660 15.042957 6.461867 43 H 6.256899 5.433270 7.455937 14.745936 6.325940 44 H 3.292139 3.931099 3.905308 10.822921 4.121611 45 H 2.606041 4.216664 2.762081 9.094537 3.814977 46 H 5.602957 7.033350 2.927842 9.561884 6.670008 47 H 6.651106 7.869735 3.432524 10.483878 7.722262 48 H 5.912622 6.804204 4.138059 11.263968 6.784331 11 12 13 14 15 11 C 0.000000 12 C 2.519609 0.000000 13 C 3.423151 1.550780 0.000000 14 C 4.741693 2.542782 1.567471 0.000000 15 C 5.873497 3.903237 2.548652 1.527176 0.000000 16 C 5.410225 2.911483 2.513225 1.499949 2.488521 17 C 7.061890 4.623981 4.769340 3.908559 4.729638 18 C 6.734898 4.301967 4.264175 3.663655 4.344517 19 C 10.793798 8.955789 8.963589 8.910334 9.204688 20 C 7.584242 5.312178 5.294909 4.923343 5.448029 21 C 8.598076 6.389825 6.560929 6.146767 6.738568 22 C 9.557296 7.478895 7.633037 7.342730 7.842986 23 C 9.625263 7.661935 7.663863 7.538417 7.886409 24 C 8.733362 6.792218 6.615332 6.583928 6.821254 25 C 7.677593 5.575184 5.349423 5.220916 5.521361 26 C 3.257537 2.518373 1.519205 2.534305 3.012182 27 C 3.843546 3.597636 2.533015 3.612189 3.650577 28 C 4.426066 4.735939 3.805711 4.759174 4.661527 29 C 4.541275 5.087347 4.347169 5.118656 5.133368 30 C 4.044913 4.388284 3.843315 4.425828 4.702940 31 C 3.371462 3.098157 2.554253 3.132754 3.679068 32 H 3.127649 4.462124 5.131066 6.642414 7.556446 33 H 1.081592 2.840634 3.676108 4.773583 5.911659 34 H 4.610603 2.637167 1.926689 2.503842 3.043187 35 H 4.737797 2.769575 2.168859 1.094226 2.151223 36 H 7.917618 5.552797 5.816787 4.945145 5.747081 37 H 8.788496 6.558776 6.860083 6.319997 7.024120 38 H 10.399495 8.355992 8.603533 8.278300 8.822126 39 H 9.026455 7.243977 6.951766 7.056760 7.159435 40 H 7.108312 5.057888 4.609567 4.585557 4.748994 41 H 4.288152 3.846302 2.730715 3.851649 3.771558 42 H 5.360178 6.135396 5.430767 6.169021 6.100273 43 H 4.579192 5.060529 4.690706 5.105392 5.436020 44 H 2.671151 1.091762 2.189252 2.718371 4.168877 45 H 3.296772 1.092607 2.172551 2.824907 4.207232 46 H 6.157617 4.192320 2.779057 2.164793 1.092256 47 H 6.790738 4.705171 3.506038 2.169224 1.092150 48 H 5.815596 4.233831 2.799928 2.168038 1.093004 16 17 18 19 20 16 C 0.000000 17 C 2.430634 0.000000 18 C 2.226843 1.375325 0.000000 19 C 7.733064 6.607018 5.693222 0.000000 20 C 3.590351 2.533015 1.463994 4.229278 0.000000 21 C 4.723855 3.011218 2.499558 3.714050 1.404182 22 C 5.977931 4.392714 3.769841 2.450542 2.425874 23 C 6.325515 5.208240 4.269505 1.423720 2.805559 24 C 5.535609 4.952684 3.761058 2.450801 2.426178 25 C 4.151834 3.776663 2.485041 3.715483 1.403828 26 C 3.851079 6.195338 5.752053 10.348019 6.782613 27 C 4.875148 7.224675 6.583165 10.634821 7.429325 28 C 6.125022 8.510086 7.932942 11.983064 8.809735 29 C 6.562986 8.937816 8.555345 13.003952 9.580596 30 C 5.847555 8.136129 7.941284 12.780220 9.096795 31 C 4.503089 6.768708 6.580516 11.517350 7.756416 32 H 6.997779 8.331144 7.593645 9.968434 7.891646 33 H 5.564975 7.263957 7.111662 11.556832 8.110255 34 H 2.500958 4.245218 3.249279 7.164897 3.861571 35 H 2.115804 4.248019 4.328282 9.802279 5.698064 36 H 3.489528 1.080426 2.218730 6.603383 2.938430 37 H 4.834702 2.704732 2.726128 4.580217 2.163087 38 H 6.868429 5.050068 4.644316 2.672729 3.409414 39 H 6.176439 5.897593 4.631802 2.673275 3.409954 40 H 3.766031 4.054586 2.684789 4.591563 2.151421 41 H 4.908487 7.156777 6.332875 9.902683 6.995197 42 H 7.627301 10.005087 9.633589 14.031938 10.654560 43 H 6.486137 8.675629 8.627129 13.653761 9.855171 44 H 3.138260 4.725078 4.716546 9.711954 5.883367 45 H 2.601744 3.845333 3.467328 8.001251 4.384760 46 H 2.768172 4.851925 4.176061 8.494653 5.039165 47 H 2.720349 4.598339 4.418522 9.372552 5.563617 48 H 3.440200 5.756307 5.397219 10.176412 6.492925 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.413026 1.404650 0.000000 24 C 2.788975 2.428000 1.403198 0.000000 25 C 2.415117 2.789508 2.413304 1.384885 0.000000 26 C 8.069880 9.122676 9.083847 7.965238 6.741084 27 C 8.776203 9.700579 9.465693 8.233809 7.130878 28 C 10.157330 11.086323 10.833844 9.583582 8.500990 29 C 10.887894 11.915765 11.792657 10.600705 9.438342 30 C 10.336327 11.459957 11.497873 10.402141 9.155574 31 C 8.973477 10.116965 10.209983 9.163195 7.888080 32 H 8.821734 9.385951 9.103634 8.202404 7.559066 33 H 9.113113 10.165542 10.331441 9.461858 8.325615 34 H 5.211390 6.097339 5.922215 4.777254 3.588412 35 H 6.812880 8.081544 8.406584 7.537565 6.160233 36 H 2.899067 4.228239 5.276649 5.304166 4.312383 37 H 1.085410 2.131817 3.391447 3.874294 3.403856 38 H 2.146489 1.084629 2.159232 3.410028 3.874118 39 H 3.873773 3.410226 2.157744 1.084813 2.147954 40 H 3.396522 3.874020 3.397707 2.143516 1.084546 41 H 8.362321 9.172819 8.804331 7.517785 6.515161 42 H 11.967537 12.986704 12.838114 11.627039 10.484341 43 H 11.044357 12.219558 12.343334 11.297019 10.019190 44 H 6.862300 8.044468 8.379932 7.603548 6.342428 45 H 5.383420 6.459353 6.703886 5.934231 4.744462 46 H 6.391827 7.365925 7.239780 6.081580 4.864008 47 H 6.754465 7.894305 8.043280 7.078468 5.783393 48 H 7.801562 8.891459 8.881840 7.762092 6.491157 26 27 28 29 30 26 C 0.000000 27 C 1.395964 0.000000 28 C 2.409012 1.386674 0.000000 29 C 2.828049 2.431538 1.387296 0.000000 30 C 2.446198 2.789222 2.383452 1.390300 0.000000 31 C 1.394821 2.379351 2.721116 2.393577 1.385363 32 H 5.236576 5.135436 5.764222 6.432829 6.507092 33 H 3.298477 4.065491 4.464480 4.252065 3.509318 34 H 3.189822 3.603242 4.989122 5.873038 5.631694 35 H 2.732662 3.997711 4.945020 5.002006 4.062183 36 H 7.235165 8.291678 9.570167 9.960676 9.108447 37 H 8.372212 9.216084 10.579444 11.194175 10.519706 38 H 10.106734 10.730257 12.116879 12.914824 12.411776 39 H 8.191295 8.277475 9.579498 10.691838 10.633523 40 H 5.908243 6.181076 7.533051 8.524127 8.335655 41 H 2.149129 1.082720 2.147827 3.406577 3.871825 42 H 3.911699 3.406895 2.148338 1.083881 2.164112 43 H 3.412627 3.872563 3.381366 2.164122 1.083925 44 H 2.848719 4.123513 5.088745 5.150372 4.195745 45 H 3.455714 4.442307 5.676287 6.130926 5.459467 46 H 3.370115 3.690200 4.797792 5.530861 5.325953 47 H 4.008847 4.699049 5.620982 5.971224 5.448590 48 H 2.665061 3.129790 3.895660 4.268000 3.938262 31 32 33 34 35 31 C 0.000000 32 H 5.940685 0.000000 33 H 2.956488 4.162041 0.000000 34 H 4.429563 5.227713 5.179007 0.000000 35 H 2.804488 7.068187 4.525754 3.514556 0.000000 36 H 7.744606 9.148890 8.096833 5.282502 5.188033 37 H 9.138843 9.277966 9.207124 5.754706 6.834063 38 H 11.054616 10.212613 10.990550 7.130181 8.956158 39 H 9.466850 8.212692 9.815819 5.039753 8.071787 40 H 7.124023 7.024584 7.761870 2.758953 5.605844 41 H 3.368722 4.936197 4.732785 3.164633 4.484675 42 H 3.388252 7.131883 5.015955 6.926583 6.006453 43 H 2.136529 7.250358 3.830376 6.552784 4.541587 44 H 2.923744 5.169026 2.580713 3.574107 2.499525 45 H 4.141144 4.680501 3.738570 2.438079 3.214615 46 H 4.333355 7.391255 6.372916 2.596668 3.060990 47 H 4.472029 8.575780 6.749413 3.881495 2.509447 48 H 3.153939 7.628602 5.757080 3.682169 2.478045 36 37 38 39 40 36 H 0.000000 37 H 2.231704 0.000000 38 H 4.674814 2.456719 0.000000 39 H 6.327461 4.959067 4.304923 0.000000 40 H 4.796105 4.299695 4.958641 2.475053 0.000000 41 H 8.230004 8.913996 10.225455 7.456537 5.516036 42 H 11.023391 12.277082 13.990350 11.679796 9.551486 43 H 9.593101 11.142192 13.137960 11.582947 9.245038 44 H 5.571963 6.868740 8.858556 8.140585 5.903257 45 H 4.727280 5.548646 7.308601 6.473263 4.382641 46 H 5.883425 6.835030 8.390164 6.305875 3.988873 47 H 5.518371 6.947412 8.821173 7.492614 5.131852 48 H 6.771853 8.092523 9.882837 8.019794 5.648600 41 42 43 44 45 41 H 0.000000 42 H 4.290416 0.000000 43 H 4.955251 2.523601 0.000000 44 H 4.591939 6.157338 4.659184 0.000000 45 H 4.489657 7.189055 6.127404 1.771484 0.000000 46 H 3.492121 6.492034 6.174977 4.698923 4.357884 47 H 4.844442 6.886805 6.051791 4.825517 4.900115 48 H 3.443005 5.168712 4.671889 4.430553 4.770470 46 47 48 46 H 0.000000 47 H 1.773215 0.000000 48 H 1.771584 1.770374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2408326 0.0698985 0.0648208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.9747858818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.053334 0.013347 -0.005647 Rot= 0.999998 -0.000015 0.000074 0.001761 Ang= -0.20 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39726963. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2805 1554. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 3.49D-15 for 1277 223. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28494936 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000164033 -0.000303312 -0.000138823 2 9 -0.000206374 -0.000180668 -0.000117576 3 9 0.000393160 -0.000110083 -0.000280907 4 8 0.000280377 0.000017279 0.000243657 5 7 0.000335466 0.000500279 0.000476362 6 7 0.000354783 -0.000295100 0.000120193 7 7 0.000319252 0.000117458 0.000016888 8 7 -0.000056576 0.000353655 -0.000116569 9 7 -0.000272472 0.000038184 -0.000296817 10 6 -0.000774601 0.000184616 -0.000445793 11 6 -0.000030736 -0.000583006 0.000274298 12 6 -0.000064488 -0.000591346 -0.000283696 13 6 -0.000829579 0.000038823 -0.000256274 14 6 0.000985588 0.000632302 0.000207086 15 6 -0.000285668 -0.000160505 0.000166708 16 6 0.000229081 -0.000095200 0.000042148 17 6 -0.000022625 0.000080281 -0.000149331 18 6 0.000106662 -0.000248527 0.000056592 19 6 0.000497053 -0.000043148 0.000550156 20 6 0.000170961 -0.000033747 -0.000082055 21 6 0.000122643 -0.000071073 -0.000210352 22 6 0.000144336 0.000001427 -0.000309194 23 6 -0.000192983 -0.000062319 -0.000104686 24 6 -0.000243108 0.000066673 0.000151925 25 6 -0.000280033 0.000173815 0.000093589 26 6 0.000182249 -0.000258473 -0.000269358 27 6 0.000146571 -0.000272882 -0.000023944 28 6 -0.000908838 0.000345782 0.000382621 29 6 0.000626276 -0.000184889 -0.000321818 30 6 -0.000085510 -0.000030579 0.000339834 31 6 -0.000012512 0.000677520 0.000125047 32 1 0.000071719 0.000053584 0.000012660 33 1 -0.000104766 0.000186922 -0.000375848 34 1 -0.000167182 -0.000263637 0.000159372 35 1 -0.000019313 0.000285467 0.000075746 36 1 0.000004363 0.000102290 0.000037565 37 1 -0.000071976 0.000051884 0.000077064 38 1 0.000034952 -0.000040839 0.000058333 39 1 0.000000447 -0.000026935 0.000002686 40 1 0.000036909 -0.000029241 -0.000007754 41 1 -0.000065637 0.000136555 -0.000038079 42 1 -0.000064589 -0.000006806 0.000060441 43 1 -0.000039562 0.000012044 -0.000033840 44 1 -0.000206077 0.000047148 -0.000038553 45 1 0.000127059 -0.000052600 0.000158606 46 1 0.000045412 0.000012598 0.000015702 47 1 -0.000056395 -0.000115410 0.000014691 48 1 0.000010317 -0.000056263 -0.000018703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985588 RMS 0.000264980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000847102 RMS 0.000161311 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 9 10 11 12 13 DE= -2.60D-05 DEPred=-6.37D-05 R= 4.09D-01 Trust test= 4.09D-01 RLast= 4.83D-01 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00018 0.00349 0.00479 0.00695 0.00837 Eigenvalues --- 0.00925 0.01189 0.01384 0.01480 0.01639 Eigenvalues --- 0.01804 0.01834 0.01859 0.01906 0.02046 Eigenvalues --- 0.02056 0.02125 0.02133 0.02140 0.02168 Eigenvalues --- 0.02175 0.02181 0.02198 0.02209 0.02213 Eigenvalues --- 0.02218 0.02230 0.02237 0.02249 0.02255 Eigenvalues --- 0.02258 0.02390 0.02474 0.02534 0.02571 Eigenvalues --- 0.02758 0.03312 0.04547 0.04859 0.05026 Eigenvalues --- 0.05379 0.05587 0.05617 0.05782 0.05904 Eigenvalues --- 0.06630 0.07363 0.08142 0.09581 0.12589 Eigenvalues --- 0.15640 0.15931 0.15989 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16046 0.16091 0.16212 0.18523 Eigenvalues --- 0.18946 0.19412 0.20089 0.22038 0.22368 Eigenvalues --- 0.22846 0.23009 0.23486 0.23656 0.23782 Eigenvalues --- 0.24261 0.24501 0.24573 0.24945 0.24992 Eigenvalues --- 0.25000 0.25226 0.25272 0.25897 0.26526 Eigenvalues --- 0.27845 0.29502 0.29626 0.30014 0.30797 Eigenvalues --- 0.32102 0.33322 0.34394 0.34448 0.34464 Eigenvalues --- 0.34551 0.34654 0.34768 0.35182 0.35293 Eigenvalues --- 0.35397 0.35407 0.35442 0.35488 0.35543 Eigenvalues --- 0.35692 0.35936 0.36093 0.36340 0.37153 Eigenvalues --- 0.38498 0.39454 0.41442 0.41919 0.42279 Eigenvalues --- 0.42905 0.43868 0.44284 0.45177 0.46446 Eigenvalues --- 0.46670 0.46715 0.46929 0.47102 0.47403 Eigenvalues --- 0.47912 0.48478 0.48853 0.51189 0.51545 Eigenvalues --- 0.52697 0.53422 0.54590 0.57914 0.61216 Eigenvalues --- 0.63998 0.72607 1.23344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.07681373D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18459 1.29346 0.31449 0.76192 -2.00000 RFO-DIIS coefs: 0.44554 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00864183 RMS(Int)= 0.00002306 Iteration 2 RMS(Cart)= 0.00004343 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29422 -0.00006 0.00021 -0.00022 -0.00001 3.29421 R2 3.23693 -0.00011 -0.00012 -0.00001 -0.00013 3.23680 R3 2.57169 0.00004 -0.00069 0.00073 0.00003 2.57172 R4 2.54392 0.00050 0.00024 0.00002 0.00027 2.54419 R5 2.66114 0.00030 0.00042 -0.00010 0.00031 2.66146 R6 1.83869 0.00028 0.00061 -0.00055 0.00006 1.83875 R7 2.56664 0.00006 0.00054 -0.00048 0.00006 2.56670 R8 2.55138 -0.00008 -0.00012 0.00008 -0.00004 2.55133 R9 2.73051 0.00022 0.00095 -0.00050 0.00045 2.73096 R10 2.50640 0.00014 -0.00017 0.00019 0.00002 2.50642 R11 2.56997 -0.00034 -0.00062 0.00049 -0.00013 2.56984 R12 2.49863 -0.00007 0.00030 -0.00012 0.00018 2.49881 R13 2.47051 -0.00023 -0.00043 0.00043 -0.00001 2.47051 R14 2.60552 0.00001 0.00016 -0.00008 0.00007 2.60559 R15 2.20956 -0.00038 -0.00014 0.00014 -0.00000 2.20956 R16 2.04317 0.00008 0.00013 -0.00009 0.00004 2.04321 R17 2.04391 0.00032 0.00040 -0.00035 0.00005 2.04396 R18 2.93055 -0.00039 -0.00054 0.00092 0.00039 2.93094 R19 2.06313 0.00020 0.00043 -0.00037 0.00006 2.06319 R20 2.06473 0.00018 -0.00016 0.00011 -0.00005 2.06468 R21 2.96209 -0.00085 -0.00371 0.00330 -0.00041 2.96168 R22 2.87088 0.00021 0.00095 -0.00080 0.00015 2.87103 R23 2.88594 0.00015 0.00119 -0.00113 0.00006 2.88600 R24 2.83449 -0.00031 0.00009 -0.00002 0.00007 2.83456 R25 2.06779 0.00016 -0.00009 0.00012 0.00003 2.06782 R26 2.06407 0.00003 0.00027 -0.00024 0.00003 2.06409 R27 2.06386 0.00011 0.00003 -0.00007 -0.00004 2.06382 R28 2.06548 0.00000 0.00008 -0.00003 0.00004 2.06552 R29 2.59899 0.00008 -0.00005 0.00005 -0.00000 2.59898 R30 2.04171 0.00002 0.00003 -0.00001 0.00003 2.04174 R31 2.76655 -0.00010 -0.00025 0.00020 -0.00004 2.76650 R32 2.69044 0.00030 0.00019 -0.00024 -0.00004 2.69040 R33 2.65352 -0.00014 0.00004 0.00005 0.00009 2.65360 R34 2.65285 -0.00033 -0.00020 0.00029 0.00010 2.65295 R35 2.61441 0.00000 -0.00015 0.00008 -0.00007 2.61433 R36 2.05113 0.00011 0.00011 -0.00013 -0.00001 2.05112 R37 2.65440 -0.00025 -0.00007 0.00017 0.00010 2.65450 R38 2.04965 0.00005 0.00012 -0.00009 0.00002 2.04967 R39 2.65166 -0.00013 -0.00009 0.00015 0.00006 2.65172 R40 2.61705 0.00003 -0.00004 -0.00003 -0.00007 2.61698 R41 2.05000 0.00001 0.00008 -0.00005 0.00003 2.05003 R42 2.04949 0.00001 -0.00002 -0.00001 -0.00003 2.04947 R43 2.63799 -0.00003 -0.00008 0.00008 -0.00001 2.63798 R44 2.63583 0.00034 0.00093 -0.00090 0.00003 2.63586 R45 2.62043 -0.00005 0.00007 -0.00003 0.00004 2.62048 R46 2.04604 -0.00014 -0.00015 0.00009 -0.00005 2.04599 R47 2.62161 -0.00034 -0.00037 0.00030 -0.00008 2.62153 R48 2.62729 0.00028 0.00038 -0.00030 0.00009 2.62737 R49 2.04824 -0.00007 -0.00010 0.00007 -0.00002 2.04821 R50 2.61796 -0.00009 0.00002 -0.00006 -0.00004 2.61792 R51 2.04832 0.00005 0.00006 -0.00006 -0.00001 2.04832 A1 1.55993 -0.00010 -0.00012 0.00013 0.00001 1.55994 A2 1.86031 -0.00008 -0.00038 -0.00011 -0.00049 1.85983 A3 1.91506 0.00011 -0.00042 0.00043 0.00002 1.91508 A4 2.11865 0.00060 -0.00392 0.00402 0.00012 2.11877 A5 2.24568 -0.00072 0.00478 -0.00527 -0.00048 2.24520 A6 1.77571 -0.00040 0.00026 -0.00036 -0.00010 1.77561 A7 1.77951 -0.00021 0.00022 -0.00032 -0.00011 1.77940 A8 1.95422 -0.00007 0.00014 -0.00030 -0.00016 1.95406 A9 2.02223 0.00042 -0.00008 0.00024 0.00016 2.02239 A10 2.11409 -0.00017 -0.00005 -0.00001 -0.00006 2.11403 A11 2.14684 -0.00025 0.00014 -0.00023 -0.00010 2.14674 A12 1.93223 0.00009 0.00002 -0.00001 0.00001 1.93224 A13 2.13423 0.00019 0.00256 -0.00238 0.00018 2.13441 A14 2.21654 -0.00028 -0.00253 0.00235 -0.00018 2.21636 A15 1.96662 -0.00017 -0.00267 0.00256 -0.00010 1.96652 A16 1.88155 -0.00004 0.00680 -0.00682 -0.00002 1.88153 A17 1.88212 0.00014 -0.00703 0.00735 0.00032 1.88244 A18 1.93177 -0.00008 0.00033 -0.00005 0.00028 1.93206 A19 1.90803 0.00014 0.00207 -0.00225 -0.00016 1.90786 A20 1.89166 0.00001 0.00043 -0.00075 -0.00033 1.89133 A21 1.91825 0.00005 -0.00171 0.00168 -0.00002 1.91823 A22 1.92486 -0.00010 0.00163 -0.00206 -0.00043 1.92443 A23 1.86332 0.00016 0.00094 -0.00032 0.00062 1.86394 A24 1.90700 -0.00008 0.00107 -0.00117 -0.00010 1.90689 A25 1.92387 -0.00022 -0.00361 0.00360 -0.00002 1.92386 A26 1.92631 0.00021 0.00163 -0.00168 -0.00004 1.92627 A27 1.93523 0.00030 0.00085 -0.00076 0.00009 1.93532 A28 1.92014 0.00024 0.00387 -0.00390 -0.00003 1.92011 A29 1.88178 -0.00021 0.00008 -0.00006 0.00002 1.88180 A30 1.93003 -0.00049 -0.00312 0.00293 -0.00020 1.92984 A31 1.90560 0.00012 -0.00048 0.00051 0.00003 1.90563 A32 1.88979 0.00005 -0.00120 0.00129 0.00009 1.88988 A33 1.92625 -0.00008 -0.00117 0.00109 -0.00008 1.92617 A34 1.93251 0.00007 0.00046 -0.00044 0.00002 1.93253 A35 1.92997 0.00009 0.00096 -0.00081 0.00015 1.93012 A36 1.89432 -0.00001 -0.00005 -0.00004 -0.00008 1.89424 A37 1.89068 -0.00002 -0.00010 0.00010 0.00000 1.89069 A38 1.88893 -0.00004 -0.00012 0.00011 -0.00000 1.88892 A39 1.98688 0.00018 0.00003 0.00006 0.00009 1.98697 A40 2.14190 -0.00025 -0.00185 0.00184 -0.00002 2.14189 A41 2.15426 0.00008 0.00197 -0.00204 -0.00007 2.15419 A42 1.93165 0.00006 0.00017 -0.00021 -0.00003 1.93162 A43 2.10261 -0.00006 -0.00004 -0.00002 -0.00006 2.10255 A44 2.24873 -0.00000 -0.00012 0.00023 0.00011 2.24884 A45 1.99206 -0.00006 -0.00021 0.00031 0.00010 1.99215 A46 2.08757 0.00008 0.00046 -0.00045 0.00001 2.08758 A47 2.20354 -0.00002 -0.00026 0.00016 -0.00010 2.20344 A48 2.11618 0.00000 -0.00028 0.00019 -0.00009 2.11609 A49 2.09614 0.00007 0.00041 -0.00039 0.00002 2.09617 A50 2.07086 -0.00007 -0.00012 0.00019 0.00007 2.07093 A51 2.11125 0.00004 0.00006 -0.00010 -0.00004 2.11121 A52 2.09629 0.00002 0.00016 -0.00002 0.00014 2.09643 A53 2.07560 -0.00005 -0.00022 0.00011 -0.00010 2.07550 A54 2.09211 0.00010 0.00015 -0.00021 -0.00006 2.09205 A55 2.10072 0.00001 0.00002 -0.00011 -0.00009 2.10062 A56 2.09034 -0.00011 -0.00017 0.00032 0.00015 2.09050 A57 2.09593 0.00008 0.00009 -0.00016 -0.00007 2.09586 A58 2.09808 0.00012 0.00021 -0.00027 -0.00006 2.09802 A59 2.08918 -0.00020 -0.00030 0.00043 0.00013 2.08931 A60 2.09258 0.00014 0.00024 -0.00033 -0.00009 2.09249 A61 2.08980 -0.00008 0.00007 0.00010 0.00017 2.08997 A62 2.10080 -0.00006 -0.00031 0.00023 -0.00008 2.10073 A63 2.11038 -0.00000 -0.00002 0.00002 -0.00000 2.11037 A64 2.07896 0.00005 0.00064 -0.00047 0.00016 2.07913 A65 2.09384 -0.00004 -0.00062 0.00046 -0.00016 2.09367 A66 2.10497 0.00008 -0.00017 0.00056 0.00039 2.10536 A67 2.13624 -0.00010 -0.00007 -0.00033 -0.00041 2.13583 A68 2.04178 0.00002 0.00015 -0.00016 -0.00001 2.04177 A69 2.09321 -0.00007 0.00006 -0.00014 -0.00008 2.09313 A70 2.08918 0.00004 -0.00024 0.00029 0.00005 2.08923 A71 2.10080 0.00003 0.00018 -0.00015 0.00003 2.10083 A72 2.07057 -0.00009 -0.00009 -0.00002 -0.00011 2.07046 A73 2.07530 -0.00013 -0.00008 0.00006 -0.00002 2.07528 A74 2.13732 0.00023 0.00017 -0.00004 0.00013 2.13745 A75 2.06311 -0.00011 -0.00020 0.00011 -0.00009 2.06302 A76 2.09913 0.00011 0.00033 -0.00018 0.00015 2.09927 A77 2.12093 -0.00000 -0.00012 0.00006 -0.00006 2.12088 A78 2.07976 0.00007 0.00049 -0.00049 -0.00000 2.07976 A79 2.12089 -0.00005 -0.00022 0.00016 -0.00006 2.12083 A80 2.08252 -0.00002 -0.00027 0.00033 0.00006 2.08258 A81 2.07817 0.00015 0.00102 -0.00119 -0.00016 2.07801 A82 2.05351 -0.00002 -0.00026 0.00039 0.00013 2.05364 A83 2.15117 -0.00013 -0.00066 0.00070 0.00005 2.15121 A84 3.13952 0.00011 0.00187 0.00049 0.00236 3.14188 A85 3.13854 0.00025 0.00361 -0.00136 0.00225 3.14080 D1 -0.00260 0.00007 0.00201 -0.00166 0.00036 -0.00225 D2 -3.12636 -0.00006 -0.00689 0.00739 0.00049 -3.12587 D3 0.00679 -0.00011 -0.00197 0.00181 -0.00016 0.00663 D4 -3.11570 -0.00005 -0.00267 0.00178 -0.00089 -3.11659 D5 1.21667 0.00012 0.00579 -0.00351 0.00227 1.21894 D6 -0.88691 0.00026 0.00452 -0.00183 0.00269 -0.88423 D7 -2.98002 -0.00002 0.00107 0.00154 0.00261 -2.97741 D8 0.00672 0.00006 0.00052 0.00150 0.00203 0.00875 D9 3.06245 -0.00015 0.00630 -0.00809 -0.00179 3.06066 D10 -0.00875 -0.00006 -0.00043 -0.00176 -0.00219 -0.01094 D11 -3.13096 -0.00016 -0.00326 0.00049 -0.00277 -3.13374 D12 -3.05644 0.00008 -0.00617 0.00811 0.00194 -3.05451 D13 0.10452 -0.00002 -0.00900 0.01036 0.00135 0.10588 D14 -1.39162 -0.00012 -0.06513 0.06961 0.00450 -1.38712 D15 2.75478 0.00012 -0.06857 0.07278 0.00422 2.75900 D16 0.71574 0.00005 -0.06893 0.07339 0.00444 0.72018 D17 1.64640 -0.00030 -0.05855 0.05848 -0.00007 1.64633 D18 -0.49038 -0.00006 -0.06200 0.06165 -0.00035 -0.49073 D19 -2.52942 -0.00013 -0.06236 0.06225 -0.00012 -2.52955 D20 -0.00285 -0.00004 -0.00047 -0.00083 -0.00131 -0.00416 D21 3.13000 -0.00004 0.00011 -0.00083 -0.00072 3.12928 D22 -0.00212 0.00001 0.00023 -0.00016 0.00007 -0.00205 D23 -3.13479 0.00000 -0.00037 -0.00017 -0.00054 -3.13532 D24 0.00640 0.00003 0.00013 0.00114 0.00127 0.00766 D25 3.12748 0.00014 0.00320 -0.00131 0.00189 3.12937 D26 -0.00239 -0.00001 -0.00146 0.00101 -0.00044 -0.00283 D27 3.12122 0.00012 0.00749 -0.00806 -0.00058 3.12064 D28 0.00788 -0.00008 -0.00012 0.00043 0.00032 0.00819 D29 -3.13993 -0.00008 -0.00115 0.00209 0.00094 -3.13898 D30 1.15378 0.00034 -0.05973 0.07047 0.01073 1.16451 D31 -3.01506 0.00019 -0.05811 0.06823 0.01012 -3.00494 D32 -0.89537 0.00026 -0.05769 0.06769 0.00999 -0.88538 D33 -3.02112 0.00012 -0.05261 0.06345 0.01084 -3.01028 D34 -0.90677 -0.00003 -0.05099 0.06121 0.01023 -0.89654 D35 1.21292 0.00003 -0.05057 0.06067 0.01010 1.22302 D36 -0.93869 0.00018 -0.05056 0.06108 0.01051 -0.92818 D37 1.17565 0.00002 -0.04894 0.05884 0.00990 1.18555 D38 -2.98784 0.00009 -0.04852 0.05829 0.00977 -2.97807 D39 -0.98813 0.00006 -0.01040 0.01107 0.00067 -0.98746 D40 1.15242 -0.00020 -0.01112 0.01159 0.00046 1.15288 D41 -3.07332 -0.00013 -0.01036 0.01093 0.00056 -3.07275 D42 -3.09846 0.00012 -0.00999 0.01103 0.00104 -3.09742 D43 -0.95791 -0.00014 -0.01072 0.01155 0.00083 -0.95708 D44 1.09954 -0.00007 -0.00996 0.01089 0.00093 1.10047 D45 1.06652 0.00031 -0.00724 0.00838 0.00115 1.06767 D46 -3.07612 0.00005 -0.00796 0.00890 0.00094 -3.07518 D47 -1.01867 0.00012 -0.00720 0.00824 0.00104 -1.01763 D48 0.00562 -0.00001 -0.01206 0.01343 0.00137 0.00699 D49 -3.11394 0.00009 -0.00719 0.00970 0.00251 -3.11142 D50 2.08848 0.00002 -0.01555 0.01726 0.00171 2.09018 D51 -1.03108 0.00012 -0.01068 0.01353 0.00285 -1.02823 D52 -2.08655 -0.00009 -0.01551 0.01705 0.00154 -2.08501 D53 1.07708 0.00000 -0.01064 0.01332 0.00268 1.07976 D54 1.02720 0.00005 -0.00583 0.00610 0.00027 1.02747 D55 3.12510 0.00002 -0.00635 0.00647 0.00012 3.12522 D56 -1.06451 0.00007 -0.00557 0.00579 0.00022 -1.06429 D57 -1.10760 -0.00012 -0.00918 0.00956 0.00038 -1.10722 D58 0.99030 -0.00015 -0.00970 0.00993 0.00023 0.99053 D59 3.08388 -0.00010 -0.00892 0.00925 0.00033 3.08421 D60 3.09805 0.00004 -0.00551 0.00588 0.00037 3.09842 D61 -1.08724 0.00002 -0.00603 0.00626 0.00022 -1.08702 D62 1.00634 0.00007 -0.00526 0.00558 0.00032 1.00666 D63 2.20676 0.00009 0.03203 -0.02813 0.00390 2.21066 D64 -0.91528 -0.00005 0.02229 -0.01824 0.00405 -0.91123 D65 -1.93281 0.00030 0.03363 -0.02977 0.00386 -1.92895 D66 1.22833 0.00016 0.02389 -0.01988 0.00401 1.23234 D67 0.15428 0.00019 0.03045 -0.02661 0.00384 0.15812 D68 -2.96777 0.00004 0.02071 -0.01672 0.00399 -2.96378 D69 -0.00972 0.00013 0.00163 -0.00167 -0.00004 -0.00977 D70 3.13857 0.00013 0.00274 -0.00346 -0.00072 3.13784 D71 3.11074 0.00006 0.00240 -0.00165 0.00075 3.11149 D72 -0.02416 0.00006 0.00351 -0.00343 0.00008 -0.02408 D73 3.01223 0.00001 -0.00145 0.00137 -0.00008 3.01215 D74 -0.12745 -0.00004 -0.00305 0.00336 0.00031 -0.12714 D75 -0.13639 0.00000 -0.00261 0.00324 0.00063 -0.13576 D76 3.00712 -0.00005 -0.00421 0.00523 0.00102 3.00813 D77 3.13945 -0.00005 -0.00214 0.00273 0.00059 3.14004 D78 -0.01282 -0.00005 -0.00230 0.00273 0.00044 -0.01238 D79 -0.00403 -0.00000 -0.00056 0.00077 0.00021 -0.00382 D80 3.12689 -0.00000 -0.00072 0.00078 0.00006 3.12694 D81 -3.14157 0.00006 0.00243 -0.00302 -0.00059 3.14102 D82 -0.00482 0.00003 0.00179 -0.00225 -0.00046 -0.00527 D83 0.00189 0.00002 0.00087 -0.00109 -0.00021 0.00168 D84 3.13864 -0.00002 0.00023 -0.00031 -0.00008 3.13856 D85 0.00335 -0.00001 -0.00017 0.00016 -0.00001 0.00334 D86 3.13932 0.00000 0.00004 -0.00019 -0.00015 3.13917 D87 -3.12769 -0.00001 -0.00002 0.00016 0.00014 -3.12755 D88 0.00827 0.00000 0.00020 -0.00019 0.00000 0.00827 D89 3.14026 -0.00000 0.00044 -0.00082 -0.00038 3.13988 D90 -0.00049 0.00001 0.00061 -0.00080 -0.00019 -0.00068 D91 0.00426 -0.00001 0.00022 -0.00047 -0.00025 0.00401 D92 -3.13649 -0.00000 0.00040 -0.00045 -0.00005 -3.13654 D93 3.14082 0.00002 -0.00013 0.00051 0.00038 3.14120 D94 0.00070 0.00002 0.00003 0.00021 0.00024 0.00094 D95 -0.00161 0.00000 -0.00031 0.00049 0.00018 -0.00143 D96 3.14145 0.00001 -0.00015 0.00019 0.00005 3.14150 D97 0.00089 -0.00002 -0.00044 0.00046 0.00002 0.00092 D98 -3.13582 0.00002 0.00020 -0.00031 -0.00011 -3.13593 D99 3.14101 -0.00002 -0.00060 0.00076 0.00016 3.14116 D100 0.00429 0.00001 0.00004 -0.00002 0.00002 0.00431 D101 -3.12689 0.00010 0.00731 -0.00605 0.00126 -3.12562 D102 0.01305 0.00004 0.00491 -0.00435 0.00056 0.01361 D103 -0.00617 0.00001 0.00269 -0.00251 0.00017 -0.00600 D104 3.13376 -0.00005 0.00029 -0.00082 -0.00053 3.13324 D105 0.01376 -0.00025 -0.01240 0.01032 -0.00209 0.01167 D106 3.12678 -0.00009 -0.00773 0.00636 -0.00136 3.12541 D107 -3.10655 -0.00016 -0.00769 0.00671 -0.00099 -3.10754 D108 0.00647 0.00000 -0.00302 0.00275 -0.00027 0.00620 D109 -3.14013 -0.00003 -0.00099 0.00052 -0.00047 -3.14060 D110 0.00071 0.00000 -0.00008 0.00020 0.00012 0.00082 D111 0.00313 0.00004 0.00142 -0.00118 0.00024 0.00336 D112 -3.13922 0.00006 0.00233 -0.00151 0.00082 -3.13840 D113 -3.13752 0.00001 -0.00144 0.00171 0.00026 -3.13725 D114 -0.00183 0.00004 0.00054 -0.00001 0.00052 -0.00131 D115 0.00483 -0.00002 -0.00235 0.00203 -0.00032 0.00451 D116 3.14051 0.00001 -0.00037 0.00031 -0.00006 3.14045 D117 -0.00460 0.00003 0.00205 -0.00182 0.00023 -0.00437 D118 3.13099 0.00006 0.00351 -0.00309 0.00042 3.13141 D119 -3.14020 -0.00000 0.00004 -0.00008 -0.00004 -3.14024 D120 -0.00462 0.00003 0.00150 -0.00135 0.00015 -0.00447 D121 3.11234 0.00014 0.00527 -0.00450 0.00077 3.11311 D122 -0.00106 -0.00002 0.00064 -0.00057 0.00007 -0.00099 D123 -0.02338 0.00011 0.00385 -0.00326 0.00059 -0.02279 D124 -3.13678 -0.00005 -0.00079 0.00067 -0.00012 -3.13690 Item Value Threshold Converged? Maximum Force 0.000847 0.000002 NO RMS Force 0.000161 0.000001 NO Maximum Displacement 0.062465 0.000006 NO RMS Displacement 0.008642 0.000004 NO Predicted change in Energy=-1.444556D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.865814 8.180704 6.749261 2 9 0 -1.860065 10.893955 2.960449 3 9 0 2.397304 9.393051 -0.053095 4 8 0 1.176207 8.351192 4.461047 5 7 0 1.078582 11.277304 4.970985 6 7 0 2.334207 11.037154 5.429842 7 7 0 2.281616 12.938110 4.178294 8 7 0 -0.471833 7.284324 6.512842 9 7 0 3.556746 3.950418 12.069558 10 6 0 3.006339 12.063780 4.926398 11 6 0 1.073232 12.403280 4.226044 12 6 0 0.002128 10.340076 5.197582 13 6 0 0.036507 9.141003 4.214426 14 6 0 -1.265134 8.286969 4.395083 15 6 0 -1.241254 7.059335 3.486952 16 6 0 -1.415715 7.877983 5.830357 17 6 0 -2.129469 7.455174 8.114996 18 6 0 -0.853221 7.039552 7.815062 19 6 0 2.803871 4.476467 11.345960 20 6 0 0.080685 6.382022 8.730859 21 6 0 -0.209253 6.253924 10.098843 22 6 0 0.676691 5.629832 10.958805 23 6 0 1.887822 5.117730 10.464740 24 6 0 2.190446 5.242342 9.100209 25 6 0 1.294422 5.866900 8.248818 26 6 0 0.148281 9.638237 2.783172 27 6 0 1.238490 9.279229 1.988653 28 6 0 1.335461 9.756784 0.690399 29 6 0 0.380425 10.593368 0.131372 30 6 0 -0.707385 10.964011 0.913904 31 6 0 -0.800764 10.484881 2.210395 32 1 0 4.063717 12.186515 5.115940 33 1 0 0.172925 12.787405 3.765838 34 1 0 1.030176 7.913415 5.317672 35 1 0 -2.118744 8.916592 4.126207 36 1 0 -2.672502 7.359800 9.044173 37 1 0 -1.134599 6.655675 10.499381 38 1 0 0.443766 5.538297 12.014178 39 1 0 3.125650 4.847155 8.718011 40 1 0 1.524832 5.959142 7.193066 41 1 0 2.005504 8.630103 2.391822 42 1 0 0.492298 10.946708 -0.887160 43 1 0 -1.480039 11.622749 0.534487 44 1 0 -0.939544 10.885339 5.108417 45 1 0 0.090062 9.970147 6.221863 46 1 0 -0.370610 6.438579 3.709871 47 1 0 -2.141727 6.457431 3.626968 48 1 0 -1.190077 7.358869 2.437014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.767427 0.000000 3 F 8.685750 5.427647 0.000000 4 O 4.647895 4.235137 4.791037 0.000000 5 N 5.320664 3.581181 5.525470 2.971817 0.000000 6 N 6.077861 4.869324 5.724479 3.081220 1.358240 7 N 7.465844 4.776529 5.521366 4.726700 2.198619 8 N 2.567204 5.251297 7.469285 2.839737 4.552472 9 N 9.351478 12.670059 13.338864 9.106218 10.498300 10 C 7.272090 5.377298 5.683227 4.165242 2.082493 11 C 6.301814 3.533274 5.396821 4.060203 1.350106 12 C 3.910971 2.962989 5.848362 2.424171 1.445163 13 C 3.971276 2.870938 4.883506 1.408382 2.494411 14 C 2.848794 3.034550 5.867125 2.443076 3.842755 15 C 3.813047 3.919750 5.587242 2.908930 5.037386 16 C 1.743219 4.186873 7.172835 2.969343 4.302955 17 C 1.712842 6.202189 9.537545 5.008162 5.897888 18 C 2.547291 6.279922 8.832484 4.133811 5.457031 19 C 8.185129 11.543537 12.420812 8.066276 9.479890 20 C 3.980432 7.577709 9.570312 4.827949 6.252699 21 C 4.689296 8.672470 10.941212 6.172744 7.292996 22 C 6.064367 9.905544 11.763684 7.062306 8.240719 23 C 6.766361 10.184587 11.364981 6.856092 8.293164 24 C 6.302911 9.275991 10.052569 5.675865 7.396451 25 C 4.990985 7.949145 9.086905 4.531323 6.329554 26 C 5.190283 2.375228 3.628034 2.351252 2.887651 27 C 6.380867 3.626675 2.350435 2.641565 3.593351 28 C 7.539533 4.081381 1.346327 4.027262 4.549877 29 C 7.755997 3.621302 2.354271 4.940315 4.937311 30 C 6.815938 2.349878 3.611384 4.791343 4.443842 31 C 5.493176 1.360898 4.067323 3.677836 3.432307 32 H 8.169007 6.434908 6.107315 4.845235 3.123893 33 H 6.273472 2.892551 5.572589 4.601074 2.133776 34 H 4.159283 4.774266 5.736158 0.973026 3.382054 35 H 2.824900 2.309951 6.171569 3.359836 4.063189 36 H 2.444968 7.082514 10.611189 6.066338 6.782944 37 H 4.402978 8.678986 11.459595 6.684016 7.537957 38 H 6.756847 10.768505 12.817742 8.093122 9.107457 39 H 7.133455 9.724745 9.905956 5.848106 7.718647 40 H 4.940655 7.329730 8.065965 3.647926 5.780971 41 H 6.551258 4.515638 2.590988 2.246601 3.810372 42 H 8.788778 4.510043 2.595874 5.983958 5.896684 43 H 7.238195 2.561416 4.511163 5.759914 5.133068 44 H 3.703774 2.336921 6.324768 3.364134 2.060426 45 H 3.495349 3.910657 6.710552 2.627013 2.061681 46 H 4.301039 4.757151 5.527221 2.571964 5.206133 47 H 3.639050 4.495145 6.539383 3.910333 5.950458 48 H 4.698828 3.635891 4.817452 3.268136 5.188637 6 7 8 9 10 6 N 0.000000 7 N 2.276570 0.000000 8 N 4.809416 6.707972 0.000000 9 N 9.787862 12.028158 7.630299 0.000000 10 C 1.326340 1.359903 6.120269 10.823785 0.000000 11 C 2.214834 1.322314 5.815530 11.795738 2.083905 12 C 2.445088 3.603442 3.360383 10.034296 3.474188 13 C 3.217460 4.411331 2.998063 10.051734 4.227225 14 C 4.646450 5.853165 2.473768 10.047575 5.726437 15 C 5.690499 6.888291 3.130278 10.312483 6.720009 16 C 4.919623 6.481084 1.307337 8.892624 6.155697 17 C 6.321790 8.063366 2.311676 7.762404 7.601508 18 C 5.641790 7.605673 1.378821 6.862310 6.963006 19 C 8.846674 11.101693 6.478683 1.169248 9.940779 20 C 6.135579 8.279628 2.457443 5.398389 7.437456 21 C 7.151786 9.270149 3.740331 4.834522 8.417164 22 C 7.909230 10.097625 4.880885 3.514102 9.122109 23 C 7.783896 10.041554 5.087199 2.592945 8.953877 24 C 6.860911 9.135556 4.236967 3.514666 8.038556 25 C 5.979908 8.218620 2.853482 4.836224 7.236743 26 C 3.706765 4.169730 4.453750 11.410780 4.318006 27 C 4.016550 4.389766 5.231934 11.635943 4.416940 28 C 5.009906 4.814712 6.578770 12.966621 5.104679 29 C 5.664627 5.048754 7.238735 14.026336 5.661255 30 C 5.445211 4.846384 6.704006 13.849979 5.576858 31 C 4.527459 4.403638 5.372412 12.605166 4.935953 32 H 2.100184 2.149409 6.823052 10.790881 1.081221 33 H 3.240899 2.153929 6.184307 12.589454 3.146231 34 H 3.386860 5.302060 2.019955 8.226595 4.613442 35 H 5.101472 5.961416 3.327557 10.953122 6.067254 36 H 7.187034 8.907166 3.355037 7.718832 8.445871 37 H 7.545210 9.544404 4.089859 5.638491 8.800744 38 H 8.784342 10.933252 5.843939 3.495006 9.969219 39 H 7.053689 9.315845 4.872828 3.496119 8.152928 40 H 5.436014 7.639866 2.491081 5.651886 6.678267 41 H 3.889923 4.671899 4.993108 10.861141 4.383593 42 H 6.580678 5.729412 8.312799 15.040460 6.431618 43 H 6.233450 5.399774 7.455142 14.740818 6.293726 44 H 3.292993 3.931268 3.893389 10.805889 4.122117 45 H 2.608062 4.217569 2.759355 9.080229 3.816569 46 H 5.605464 7.035455 2.929535 9.565533 6.672826 47 H 6.652683 7.865692 3.435195 10.489758 7.721544 48 H 5.908246 6.797988 4.139300 11.266578 6.778136 11 12 13 14 15 11 C 0.000000 12 C 2.519516 0.000000 13 C 3.423067 1.550985 0.000000 14 C 4.737145 2.542677 1.567252 0.000000 15 C 5.870336 3.903270 2.548574 1.527205 0.000000 16 C 5.408049 2.910771 2.513046 1.499986 2.488407 17 C 7.061515 4.623599 4.769478 3.908544 4.729102 18 C 6.735121 4.298405 4.262897 3.663602 4.345514 19 C 10.794567 8.946185 8.959631 8.910187 9.208597 20 C 7.585121 5.306262 5.292645 4.923313 5.450214 21 C 8.599367 6.384644 6.559115 6.146628 6.740239 22 C 9.558604 7.472157 7.630518 7.342582 7.845418 23 C 9.626220 7.653215 7.660321 7.538298 7.889897 24 C 8.734110 6.782781 6.611345 6.583995 6.825444 25 C 7.678275 5.566810 5.345879 5.221048 5.525118 26 C 3.253134 2.518594 1.519284 2.534151 3.012781 27 C 3.846157 3.598779 2.533364 3.611594 3.649926 28 C 4.424194 4.736317 3.805947 4.759005 4.662231 29 C 4.530133 5.086625 4.347295 5.119235 5.136064 30 C 4.026458 4.386639 3.843199 4.426764 4.706600 31 C 3.354841 3.096593 2.554050 3.133579 3.682118 32 H 3.127604 4.462343 5.128966 6.642495 7.555415 33 H 1.081616 2.840507 3.676424 4.766328 5.906646 34 H 4.620865 2.638180 1.926526 2.501832 3.039800 35 H 4.728179 2.769882 2.168697 1.094243 2.151287 36 H 7.917170 5.552653 5.817033 4.945136 5.746430 37 H 8.790008 6.555611 6.859227 6.319859 7.024847 38 H 10.400925 8.349737 8.601249 8.278052 8.824196 39 H 9.026916 7.233395 6.947101 7.056842 7.164327 40 H 7.108732 5.049076 4.605610 4.586000 4.753624 41 H 4.297717 3.848352 2.731273 3.850697 3.769358 42 H 5.348265 6.134521 5.430883 6.169672 6.103255 43 H 4.555878 5.058312 4.690514 5.106644 5.440479 44 H 2.670954 1.091791 2.189659 2.714108 4.166352 45 H 3.296976 1.092581 2.172591 2.829624 4.210103 46 H 6.158634 4.192123 2.779103 2.164771 1.092270 47 H 6.785866 4.705090 3.505904 2.169245 1.092128 48 H 5.811134 4.234346 2.799947 2.168187 1.093028 16 17 18 19 20 16 C 0.000000 17 C 2.430594 0.000000 18 C 2.226750 1.375322 0.000000 19 C 7.732858 6.606790 5.693063 0.000000 20 C 3.590268 2.532928 1.463971 4.229141 0.000000 21 C 4.723673 3.010960 2.499513 3.713969 1.404227 22 C 5.977735 4.392455 3.769756 2.450517 2.425851 23 C 6.325334 5.208029 4.269369 1.423697 2.805445 24 C 5.535605 4.952669 3.761047 2.450766 2.426186 25 C 4.151897 3.776713 2.485081 3.715378 1.403878 26 C 3.850963 6.195342 5.751182 10.344920 6.781039 27 C 4.875140 7.225123 6.583194 10.633726 7.429109 28 C 6.125197 8.510452 7.933127 11.982444 8.809795 29 C 6.563374 8.937902 8.555150 13.002175 9.580003 30 C 5.847804 8.135723 7.940317 12.776735 9.095079 31 C 4.503134 6.768227 6.579159 11.513166 7.754151 32 H 7.006998 8.350777 7.612672 9.992257 7.913553 33 H 5.557737 7.255955 7.105421 11.552135 8.104868 34 H 2.499297 4.244805 3.247734 7.162322 3.859604 35 H 2.115912 4.248093 4.328103 9.801616 5.697749 36 H 3.489504 1.080440 2.218796 6.603218 2.938410 37 H 4.834547 2.704488 2.726189 4.580086 2.163208 38 H 6.868146 5.049710 4.644192 2.672843 3.409381 39 H 6.176444 5.897599 4.631775 2.673400 3.409956 40 H 3.766396 4.054872 2.685014 4.591383 2.151557 41 H 4.908559 7.157736 6.333537 9.902862 6.995869 42 H 7.627753 10.005162 9.633532 14.030560 10.654204 43 H 6.486421 8.674938 8.625854 13.649512 9.852999 44 H 3.129238 4.713965 4.703558 9.695037 5.868801 45 H 2.607257 3.851670 3.466476 7.987593 4.378332 46 H 2.767777 4.850997 4.176921 8.499239 5.041546 47 H 2.720291 4.597612 4.420321 9.379019 5.567270 48 H 3.440228 5.755972 5.398040 10.179842 6.494733 21 22 23 24 25 21 C 0.000000 22 C 1.383446 0.000000 23 C 2.412994 1.404701 0.000000 24 C 2.789107 2.428164 1.403230 0.000000 25 C 2.415247 2.789592 2.413232 1.384845 0.000000 26 C 8.068485 9.120718 9.081160 7.962367 6.738688 27 C 8.776309 9.700378 9.464869 8.232672 7.129991 28 C 10.157509 11.086292 10.833451 9.583115 8.500740 29 C 10.887102 11.914603 11.791241 10.599514 9.437575 30 C 10.334223 11.457276 11.494893 10.399543 9.153619 31 C 8.970981 10.113805 10.206322 9.159753 7.885310 32 H 8.847781 9.412816 9.127535 8.222230 7.577694 33 H 9.107107 10.159892 10.326668 9.458006 8.321554 34 H 5.210536 6.096071 5.919773 4.773724 3.584643 35 H 6.812366 8.080943 8.406005 7.537235 6.160052 36 H 2.898774 4.227967 5.276499 5.304246 4.312520 37 H 1.085403 2.131712 3.391387 3.874418 3.404019 38 H 2.146407 1.084641 2.159382 3.410234 3.874214 39 H 3.873923 3.410446 2.157891 1.084830 2.147887 40 H 3.396687 3.874090 3.397585 2.143370 1.084532 41 H 8.363584 9.173906 8.804693 7.517551 6.515008 42 H 11.966898 12.985763 12.837059 11.626307 10.483985 43 H 11.041562 12.216093 12.339679 11.293965 10.016902 44 H 6.847458 8.028674 8.363582 7.587796 6.327516 45 H 5.378743 6.451440 6.691778 5.920187 4.732406 46 H 6.393676 7.368714 7.243853 6.086520 4.868386 47 H 6.757295 7.898368 8.049048 7.085233 5.789416 48 H 7.802983 8.893554 8.884849 7.765680 6.494288 26 27 28 29 30 26 C 0.000000 27 C 1.395959 0.000000 28 C 2.408972 1.386696 0.000000 29 C 2.828111 2.431611 1.387255 0.000000 30 C 2.446222 2.789267 2.383395 1.390347 0.000000 31 C 1.394835 2.379353 2.721023 2.393598 1.385342 32 H 5.221702 5.119975 5.738674 6.399271 6.474182 33 H 3.299015 4.074446 4.471518 4.250435 3.497604 34 H 3.190054 3.604332 4.990277 5.873844 5.631912 35 H 2.732017 3.996456 4.943909 5.001613 4.062358 36 H 7.235207 8.292191 9.570519 9.960640 9.107870 37 H 8.371460 9.216673 10.579896 11.193585 10.517872 38 H 10.104865 10.730205 12.116878 12.913514 12.408852 39 H 8.187888 8.275803 9.578716 10.690445 10.630719 40 H 5.905743 6.179877 7.532770 8.523687 8.334230 41 H 2.149132 1.082691 2.147838 3.406601 3.871839 42 H 3.911748 3.406991 2.148379 1.083868 2.164109 43 H 3.412667 3.872607 3.381298 2.164129 1.083922 44 H 2.854014 4.129934 5.095897 5.157378 4.201670 45 H 3.455163 4.440306 5.673944 6.129176 5.458765 46 H 3.371325 3.690676 4.799831 5.534617 5.330140 47 H 4.009196 4.698136 5.621388 5.973811 5.452277 48 H 2.665810 3.128378 3.896024 4.271352 3.943337 31 32 33 34 35 31 C 0.000000 32 H 5.916158 0.000000 33 H 2.944332 4.161984 0.000000 34 H 4.429442 5.244278 5.186410 0.000000 35 H 2.804806 7.063625 4.512738 3.513068 0.000000 36 H 7.744034 9.170869 8.088027 5.282341 5.188124 37 H 9.136824 9.305596 9.200453 5.754847 6.833566 38 H 11.051322 10.241510 10.984445 7.129393 8.955412 39 H 9.463073 8.229283 9.812756 5.035401 8.071471 40 H 7.121638 7.038505 7.758783 2.753356 5.606048 41 H 3.368717 4.930023 4.746517 3.166307 4.483256 42 H 3.388235 7.094319 5.014035 6.927490 6.006060 43 H 2.136545 7.213930 3.811869 6.552801 4.542211 44 H 2.928850 5.169694 2.580302 3.571543 2.496241 45 H 4.141304 4.682445 3.738432 2.435472 3.221890 46 H 4.336591 7.394529 6.372296 2.592753 3.061022 47 H 4.474954 8.575953 6.741325 3.878058 2.509430 48 H 3.158302 7.621362 5.752612 3.679026 2.478366 36 37 38 39 40 36 H 0.000000 37 H 2.231270 0.000000 38 H 4.674391 2.456497 0.000000 39 H 6.327586 4.959209 4.305217 0.000000 40 H 4.796462 4.299936 4.958723 2.474791 0.000000 41 H 8.231110 8.915779 10.226828 7.455608 5.515163 42 H 11.023304 12.276525 13.989202 11.678972 9.551544 43 H 9.592156 11.139581 13.134111 11.579772 9.243504 44 H 5.560822 6.854969 8.842734 8.124940 5.889510 45 H 4.734037 5.548214 7.301870 6.456826 4.369205 46 H 5.882357 6.835806 8.392569 6.311730 3.994397 47 H 5.517436 6.948645 8.824673 7.500464 5.138969 48 H 6.771420 8.093165 9.884634 8.024035 5.652433 41 42 43 44 45 41 H 0.000000 42 H 4.290475 0.000000 43 H 4.955263 2.523534 0.000000 44 H 4.597748 6.164485 4.664413 0.000000 45 H 4.487076 7.187049 6.127198 1.771279 0.000000 46 H 3.490838 6.496194 6.179767 4.696094 4.358244 47 H 4.842067 6.889778 6.056548 4.821443 4.904440 48 H 3.439450 5.172340 4.678072 4.431158 4.773113 46 47 48 46 H 0.000000 47 H 1.773156 0.000000 48 H 1.771617 1.770373 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2411016 0.0698996 0.0648126 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.4288782978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.005371 -0.001888 0.002100 Rot= 1.000000 0.000081 0.000086 -0.000106 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= 39836208. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2729. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2918 2742. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2729. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2353 102. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28496982 A.U. after 9 cycles NFock= 9 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 -0.000140325 -0.000266857 -0.000171976 2 9 -0.000156910 -0.000062937 -0.000083563 3 9 0.000299944 -0.000098280 -0.000235151 4 8 0.000296349 0.000136409 0.000051237 5 7 0.000251810 0.000305772 0.000350171 6 7 0.000277894 -0.000185414 0.000290732 7 7 0.000233293 0.000027986 -0.000053178 8 7 -0.000138177 0.000349291 -0.000049498 9 7 -0.000290945 0.000126608 -0.000206619 10 6 -0.000687253 0.000143930 -0.000484983 11 6 0.000007250 -0.000399684 0.000346299 12 6 0.000040089 -0.000545067 -0.000328277 13 6 -0.000798709 -0.000013285 -0.000209439 14 6 0.000924256 0.000559160 0.000179872 15 6 -0.000275856 -0.000163170 0.000151960 16 6 0.000193310 -0.000021396 0.000017852 17 6 -0.000010430 0.000078391 -0.000150218 18 6 0.000142993 -0.000274734 0.000087398 19 6 0.000556597 -0.000233979 0.000373685 20 6 0.000187768 -0.000041914 -0.000074189 21 6 0.000128449 -0.000067712 -0.000255359 22 6 0.000193333 -0.000003994 -0.000344848 23 6 -0.000237560 0.000020993 0.000010880 24 6 -0.000231053 0.000059955 0.000196688 25 6 -0.000336921 0.000188166 0.000113196 26 6 0.000181433 -0.000262533 -0.000234033 27 6 0.000122652 -0.000226682 0.000017294 28 6 -0.000776570 0.000331850 0.000348309 29 6 0.000575095 -0.000185581 -0.000289350 30 6 -0.000088450 -0.000046614 0.000320301 31 6 -0.000024811 0.000525727 0.000052409 32 1 0.000064014 0.000048694 0.000013798 33 1 -0.000141038 0.000159594 -0.000296556 34 1 -0.000145140 -0.000236858 0.000204892 35 1 -0.000021492 0.000266683 0.000079400 36 1 0.000014603 0.000081014 0.000022960 37 1 -0.000079555 0.000054658 0.000061072 38 1 0.000054415 -0.000047496 0.000051084 39 1 -0.000007070 -0.000025813 0.000026056 40 1 0.000028596 -0.000022305 -0.000015325 41 1 -0.000049812 0.000104723 -0.000006000 42 1 -0.000052622 -0.000004121 0.000057508 43 1 -0.000041529 0.000019270 -0.000031555 44 1 -0.000147047 0.000085447 -0.000068716 45 1 0.000128585 -0.000080824 0.000144622 46 1 0.000038216 0.000013491 0.000002661 47 1 -0.000074971 -0.000121166 0.000016775 48 1 0.000013301 -0.000049393 -0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924256 RMS 0.000240496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000781150 RMS 0.000154996 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 9 10 11 12 13 14 DE= -2.05D-05 DEPred=-1.44D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-02 DXNew= 7.1352D-01 1.0471D-01 Trust test= 1.42D+00 RLast= 3.49D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00003 0.00303 0.00368 0.00568 0.00778 Eigenvalues --- 0.00900 0.01174 0.01351 0.01469 0.01552 Eigenvalues --- 0.01665 0.01812 0.01864 0.01913 0.02045 Eigenvalues --- 0.02055 0.02125 0.02133 0.02148 0.02174 Eigenvalues --- 0.02177 0.02181 0.02195 0.02209 0.02218 Eigenvalues --- 0.02229 0.02234 0.02242 0.02253 0.02256 Eigenvalues --- 0.02286 0.02409 0.02429 0.02488 0.02634 Eigenvalues --- 0.02976 0.03898 0.04542 0.04776 0.04962 Eigenvalues --- 0.05425 0.05591 0.05608 0.05632 0.05904 Eigenvalues --- 0.07081 0.08127 0.08250 0.09583 0.12750 Eigenvalues --- 0.15693 0.15901 0.15989 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16017 0.16054 0.16145 0.16300 0.17977 Eigenvalues --- 0.19188 0.19844 0.20096 0.22037 0.22408 Eigenvalues --- 0.22835 0.23140 0.23413 0.23725 0.23817 Eigenvalues --- 0.23969 0.24562 0.24593 0.24942 0.24994 Eigenvalues --- 0.25000 0.25241 0.25540 0.25893 0.26913 Eigenvalues --- 0.27934 0.29310 0.29534 0.30020 0.30407 Eigenvalues --- 0.31944 0.33545 0.34371 0.34455 0.34484 Eigenvalues --- 0.34553 0.34689 0.34791 0.35239 0.35330 Eigenvalues --- 0.35393 0.35439 0.35472 0.35521 0.35565 Eigenvalues --- 0.35711 0.35937 0.36074 0.36566 0.38119 Eigenvalues --- 0.38220 0.40126 0.41442 0.41944 0.42281 Eigenvalues --- 0.43035 0.43562 0.44793 0.45178 0.46285 Eigenvalues --- 0.46671 0.46828 0.46964 0.47180 0.47379 Eigenvalues --- 0.47755 0.48224 0.49073 0.50817 0.51677 Eigenvalues --- 0.52680 0.53492 0.55015 0.55741 0.58895 Eigenvalues --- 0.63269 0.66125 1.22596 Eigenvalue 1 is 3.35D-05 Eigenvector: D30 D31 D32 D33 D36 1 -0.30094 -0.28975 -0.28620 -0.28503 -0.27489 D34 D35 D37 D38 D16 1 -0.27385 -0.27029 -0.26370 -0.26014 -0.23498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.84867598D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.64646 0.53421 0.69330 0.61469 0.57317 RFO-DIIS coefs: -2.00000 0.38530 0.84580 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10867276 RMS(Int)= 0.00448299 Iteration 2 RMS(Cart)= 0.00717368 RMS(Int)= 0.00001852 Iteration 3 RMS(Cart)= 0.00003852 RMS(Int)= 0.00000862 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29421 -0.00009 0.00051 0.00009 0.00059 3.29480 R2 3.23680 -0.00006 -0.00001 -0.00039 -0.00040 3.23640 R3 2.57172 0.00006 -0.00166 0.00027 -0.00139 2.57034 R4 2.54419 0.00039 0.00050 0.00068 0.00118 2.54537 R5 2.66146 0.00022 0.00058 0.00049 0.00107 2.66253 R6 1.83875 0.00031 0.00134 -0.00017 0.00117 1.83992 R7 2.56670 0.00005 0.00118 -0.00003 0.00114 2.56784 R8 2.55133 -0.00009 -0.00047 -0.00015 -0.00063 2.55070 R9 2.73096 0.00005 0.00139 0.00083 0.00222 2.73318 R10 2.50642 0.00016 -0.00045 0.00010 -0.00035 2.50607 R11 2.56984 -0.00030 -0.00108 0.00009 -0.00097 2.56887 R12 2.49881 -0.00014 0.00047 0.00041 0.00087 2.49969 R13 2.47051 -0.00020 -0.00100 0.00017 -0.00083 2.46967 R14 2.60559 -0.00001 0.00020 0.00015 0.00035 2.60594 R15 2.20956 -0.00037 -0.00034 0.00010 -0.00025 2.20931 R16 2.04321 0.00007 0.00024 0.00003 0.00027 2.04348 R17 2.04396 0.00030 0.00083 -0.00012 0.00071 2.04467 R18 2.93094 -0.00039 -0.00226 0.00109 -0.00117 2.92976 R19 2.06319 0.00017 0.00104 -0.00014 0.00090 2.06409 R20 2.06468 0.00017 -0.00020 -0.00009 -0.00029 2.06439 R21 2.96168 -0.00074 -0.00743 0.00109 -0.00634 2.95533 R22 2.87103 0.00011 0.00122 -0.00004 0.00117 2.87220 R23 2.88600 0.00015 0.00240 -0.00050 0.00191 2.88791 R24 2.83456 -0.00028 0.00005 0.00016 0.00021 2.83477 R25 2.06782 0.00015 -0.00003 -0.00006 -0.00009 2.06773 R26 2.06409 0.00002 0.00047 -0.00007 0.00039 2.06448 R27 2.06382 0.00013 0.00038 -0.00014 0.00024 2.06406 R28 2.06552 -0.00001 0.00002 0.00010 0.00012 2.06564 R29 2.59898 0.00007 -0.00017 0.00001 -0.00015 2.59883 R30 2.04174 0.00000 -0.00001 0.00007 0.00006 2.04180 R31 2.76650 -0.00008 -0.00042 -0.00005 -0.00047 2.76604 R32 2.69040 0.00032 0.00083 -0.00031 0.00053 2.69092 R33 2.65360 -0.00018 -0.00032 0.00026 -0.00006 2.65354 R34 2.65295 -0.00037 -0.00101 0.00043 -0.00057 2.65237 R35 2.61433 0.00005 0.00006 -0.00015 -0.00009 2.61424 R36 2.05112 0.00011 0.00036 -0.00012 0.00024 2.05136 R37 2.65450 -0.00030 -0.00069 0.00035 -0.00033 2.65417 R38 2.04967 0.00004 0.00016 -0.00001 0.00015 2.04982 R39 2.65172 -0.00018 -0.00047 0.00026 -0.00021 2.65151 R40 2.61698 0.00008 0.00027 -0.00023 0.00004 2.61701 R41 2.05003 -0.00001 0.00000 0.00004 0.00004 2.05008 R42 2.04947 0.00002 0.00001 -0.00004 -0.00003 2.04944 R43 2.63798 -0.00008 -0.00023 0.00011 -0.00012 2.63786 R44 2.63586 0.00031 0.00198 -0.00028 0.00170 2.63756 R45 2.62048 -0.00006 -0.00012 0.00002 -0.00010 2.62038 R46 2.04599 -0.00010 -0.00023 -0.00005 -0.00029 2.04570 R47 2.62153 -0.00033 -0.00085 0.00000 -0.00084 2.62069 R48 2.62737 0.00026 0.00081 -0.00005 0.00076 2.62814 R49 2.04821 -0.00006 -0.00020 -0.00001 -0.00021 2.04800 R50 2.61792 -0.00009 0.00014 -0.00005 0.00009 2.61801 R51 2.04832 0.00005 0.00017 -0.00006 0.00011 2.04843 A1 1.55994 -0.00009 -0.00040 0.00017 -0.00023 1.55970 A2 1.85983 -0.00007 -0.00031 -0.00140 -0.00171 1.85811 A3 1.91508 0.00013 -0.00077 0.00013 -0.00062 1.91446 A4 2.11877 0.00064 -0.00878 0.00221 -0.00653 2.11224 A5 2.24520 -0.00078 0.01080 -0.00336 0.00749 2.25268 A6 1.77561 -0.00041 0.00031 -0.00020 0.00009 1.77570 A7 1.77940 -0.00019 0.00018 -0.00036 -0.00018 1.77922 A8 1.95406 0.00000 0.00092 -0.00056 0.00034 1.95440 A9 2.02239 0.00038 0.00007 0.00029 0.00036 2.02275 A10 2.11403 -0.00016 -0.00004 -0.00000 -0.00004 2.11399 A11 2.14674 -0.00023 -0.00003 -0.00028 -0.00031 2.14643 A12 1.93224 0.00009 0.00024 0.00008 0.00031 1.93255 A13 2.13441 0.00012 0.00522 -0.00087 0.00436 2.13877 A14 2.21636 -0.00021 -0.00539 0.00076 -0.00462 2.21174 A15 1.96652 -0.00002 -0.00564 0.00106 -0.00457 1.96195 A16 1.88153 -0.00014 0.01382 -0.00333 0.01048 1.89201 A17 1.88244 0.00013 -0.01544 0.00418 -0.01126 1.87119 A18 1.93206 -0.00008 -0.00002 0.00009 0.00008 1.93214 A19 1.90786 0.00007 0.00515 -0.00095 0.00424 1.91210 A20 1.89133 0.00005 0.00196 -0.00104 0.00091 1.89224 A21 1.91823 0.00005 -0.00341 0.00104 -0.00236 1.91587 A22 1.92443 0.00003 0.00407 -0.00221 0.00186 1.92629 A23 1.86394 0.00002 0.00058 0.00082 0.00142 1.86536 A24 1.90689 -0.00018 0.00250 -0.00061 0.00189 1.90878 A25 1.92386 -0.00010 -0.00766 0.00144 -0.00622 1.91763 A26 1.92627 0.00020 0.00376 -0.00044 0.00332 1.92959 A27 1.93532 0.00031 0.00200 -0.00027 0.00173 1.93705 A28 1.92011 0.00027 0.00895 -0.00183 0.00712 1.92723 A29 1.88180 -0.00023 -0.00017 0.00016 -0.00001 1.88179 A30 1.92984 -0.00050 -0.00687 0.00123 -0.00563 1.92421 A31 1.90563 0.00012 -0.00109 0.00021 -0.00088 1.90475 A32 1.88988 0.00004 -0.00289 0.00051 -0.00237 1.88750 A33 1.92617 -0.00006 -0.00206 0.00047 -0.00159 1.92459 A34 1.93253 0.00006 0.00115 -0.00031 0.00084 1.93337 A35 1.93012 0.00007 0.00146 -0.00011 0.00135 1.93147 A36 1.89424 -0.00001 0.00000 -0.00015 -0.00014 1.89409 A37 1.89069 -0.00002 -0.00025 0.00015 -0.00011 1.89058 A38 1.88892 -0.00003 -0.00032 -0.00005 -0.00037 1.88855 A39 1.98697 0.00013 -0.00020 0.00013 -0.00005 1.98691 A40 2.14189 -0.00025 -0.00480 0.00058 -0.00418 2.13771 A41 2.15419 0.00012 0.00513 -0.00079 0.00438 2.15856 A42 1.93162 0.00008 0.00075 -0.00030 0.00046 1.93208 A43 2.10255 -0.00006 0.00001 -0.00005 -0.00004 2.10251 A44 2.24884 -0.00002 -0.00075 0.00039 -0.00037 2.24847 A45 1.99215 -0.00012 -0.00104 0.00054 -0.00050 1.99165 A46 2.08758 0.00012 0.00121 -0.00034 0.00087 2.08845 A47 2.20344 0.00001 -0.00019 -0.00019 -0.00038 2.20306 A48 2.11609 0.00001 -0.00036 -0.00012 -0.00047 2.11562 A49 2.09617 0.00009 0.00101 -0.00024 0.00076 2.09693 A50 2.07093 -0.00010 -0.00065 0.00036 -0.00029 2.07064 A51 2.11121 0.00005 0.00034 -0.00022 0.00012 2.11133 A52 2.09643 -0.00001 -0.00018 0.00036 0.00017 2.09660 A53 2.07550 -0.00004 -0.00015 -0.00014 -0.00030 2.07520 A54 2.09205 0.00012 0.00061 -0.00031 0.00030 2.09235 A55 2.10062 0.00002 0.00032 -0.00031 0.00001 2.10063 A56 2.09050 -0.00014 -0.00093 0.00062 -0.00031 2.09019 A57 2.09586 0.00013 0.00050 -0.00024 0.00026 2.09612 A58 2.09802 0.00010 0.00076 -0.00044 0.00033 2.09834 A59 2.08931 -0.00024 -0.00127 0.00068 -0.00058 2.08873 A60 2.09249 0.00016 0.00091 -0.00051 0.00040 2.09289 A61 2.08997 -0.00011 -0.00046 0.00055 0.00009 2.09006 A62 2.10073 -0.00005 -0.00045 -0.00004 -0.00049 2.10023 A63 2.11037 0.00001 0.00005 -0.00000 0.00005 2.11042 A64 2.07913 0.00003 0.00091 0.00018 0.00109 2.08022 A65 2.09367 -0.00004 -0.00097 -0.00017 -0.00114 2.09253 A66 2.10536 -0.00010 -0.00126 0.00084 -0.00042 2.10494 A67 2.13583 0.00006 0.00053 -0.00064 -0.00011 2.13572 A68 2.04177 0.00004 0.00052 -0.00021 0.00031 2.04208 A69 2.09313 -0.00007 0.00004 -0.00016 -0.00012 2.09301 A70 2.08923 0.00002 -0.00038 0.00033 -0.00005 2.08918 A71 2.10083 0.00005 0.00032 -0.00017 0.00015 2.10098 A72 2.07046 -0.00008 -0.00017 -0.00026 -0.00043 2.07003 A73 2.07528 -0.00013 -0.00030 -0.00001 -0.00031 2.07497 A74 2.13745 0.00021 0.00047 0.00027 0.00074 2.13819 A75 2.06302 -0.00010 -0.00047 -0.00014 -0.00062 2.06241 A76 2.09927 0.00010 0.00069 0.00026 0.00094 2.10021 A77 2.12088 0.00000 -0.00020 -0.00011 -0.00031 2.12056 A78 2.07976 0.00006 0.00111 -0.00020 0.00091 2.08067 A79 2.12083 -0.00004 -0.00044 -0.00010 -0.00054 2.12029 A80 2.08258 -0.00002 -0.00066 0.00030 -0.00036 2.08222 A81 2.07801 0.00018 0.00246 -0.00070 0.00176 2.07977 A82 2.05364 -0.00004 -0.00064 0.00024 -0.00039 2.05325 A83 2.15121 -0.00013 -0.00165 0.00044 -0.00120 2.15001 A84 3.14188 -0.00010 0.00143 0.00112 0.00255 3.14443 A85 3.14080 0.00010 0.00208 0.00294 0.00503 3.14582 D1 -0.00225 0.00005 0.00360 -0.00237 0.00123 -0.00102 D2 -3.12587 -0.00010 -0.01924 0.00274 -0.01653 3.14079 D3 0.00663 -0.00010 -0.00383 0.00264 -0.00120 0.00543 D4 -3.11659 -0.00002 -0.00433 0.00053 -0.00380 -3.12039 D5 1.21894 0.00006 0.00377 0.00125 0.00502 1.22397 D6 -0.88423 0.00024 0.00027 0.00274 0.00301 -0.88122 D7 -2.97741 -0.00003 -0.00693 0.00402 -0.00290 -2.98031 D8 0.00875 -0.00004 -0.00233 0.00521 0.00288 0.01162 D9 3.06066 -0.00021 0.01297 -0.00600 0.00702 3.06768 D10 -0.01094 0.00005 0.00252 -0.00561 -0.00308 -0.01402 D11 -3.13374 -0.00009 -0.00210 -0.00396 -0.00606 -3.13980 D12 -3.05451 0.00013 -0.01296 0.00626 -0.00667 -3.06118 D13 0.10588 -0.00001 -0.01758 0.00790 -0.00965 0.09622 D14 -1.38712 -0.00012 -0.14440 0.04013 -0.10425 -1.49138 D15 2.75900 0.00009 -0.15039 0.04166 -0.10872 2.65028 D16 0.72018 0.00004 -0.15172 0.04243 -0.10931 0.61087 D17 1.64633 -0.00026 -0.12681 0.02689 -0.09990 1.54643 D18 -0.49073 -0.00004 -0.13280 0.02842 -0.10437 -0.59510 D19 -2.52955 -0.00009 -0.13413 0.02920 -0.10496 -2.63451 D20 -0.00416 0.00002 0.00150 -0.00339 -0.00189 -0.00605 D21 3.12928 -0.00001 0.00111 -0.00202 -0.00091 3.12837 D22 -0.00205 0.00001 -0.00007 0.00022 0.00014 -0.00191 D23 -3.13532 0.00003 0.00032 -0.00118 -0.00085 -3.13618 D24 0.00766 -0.00003 -0.00146 0.00322 0.00177 0.00943 D25 3.12937 0.00012 0.00355 0.00146 0.00502 3.13440 D26 -0.00283 0.00001 -0.00229 0.00139 -0.00089 -0.00373 D27 3.12064 0.00016 0.02078 -0.00374 0.01701 3.13765 D28 0.00819 -0.00009 -0.00078 0.00072 -0.00006 0.00813 D29 -3.13898 -0.00011 -0.00406 0.00152 -0.00254 -3.14153 D30 1.16451 0.00030 -0.14825 0.04589 -0.10236 1.06215 D31 -3.00494 0.00025 -0.14378 0.04343 -0.10035 -3.10529 D32 -0.88538 0.00031 -0.14238 0.04340 -0.09897 -0.98435 D33 -3.01028 0.00005 -0.13440 0.04241 -0.09200 -3.10227 D34 -0.89654 -0.00001 -0.12993 0.03995 -0.08998 -0.98653 D35 1.22302 0.00006 -0.12853 0.03992 -0.08861 1.13441 D36 -0.92818 0.00010 -0.12872 0.04059 -0.08814 -1.01632 D37 1.18555 0.00005 -0.12425 0.03813 -0.08613 1.09942 D38 -2.97807 0.00011 -0.12285 0.03809 -0.08475 -3.06283 D39 -0.98746 0.00008 -0.02501 0.00533 -0.01967 -1.00713 D40 1.15288 -0.00016 -0.02618 0.00545 -0.02073 1.13215 D41 -3.07275 -0.00010 -0.02475 0.00514 -0.01961 -3.09236 D42 -3.09742 0.00012 -0.02495 0.00582 -0.01913 -3.11655 D43 -0.95708 -0.00011 -0.02613 0.00594 -0.02018 -0.97727 D44 1.10047 -0.00006 -0.02469 0.00563 -0.01906 1.08141 D45 1.06767 0.00024 -0.01945 0.00472 -0.01473 1.05293 D46 -3.07518 0.00000 -0.02062 0.00484 -0.01579 -3.09097 D47 -1.01763 0.00006 -0.01918 0.00452 -0.01466 -1.03229 D48 0.00699 0.00005 -0.02928 0.00727 -0.02201 -0.01502 D49 -3.11142 0.00014 -0.02014 0.00767 -0.01247 -3.12389 D50 2.09018 0.00006 -0.03724 0.00980 -0.02743 2.06275 D51 -1.02823 0.00015 -0.02810 0.01020 -0.01790 -1.04613 D52 -2.08501 -0.00010 -0.03668 0.00969 -0.02699 -2.11200 D53 1.07976 -0.00001 -0.02754 0.01009 -0.01745 1.06231 D54 1.02747 0.00007 -0.01170 0.00367 -0.00803 1.01944 D55 3.12522 0.00005 -0.01229 0.00359 -0.00870 3.11652 D56 -1.06429 0.00009 -0.01099 0.00325 -0.00774 -1.07202 D57 -1.10722 -0.00015 -0.01971 0.00533 -0.01438 -1.12159 D58 0.99053 -0.00017 -0.02030 0.00525 -0.01505 0.97549 D59 3.08421 -0.00012 -0.01900 0.00492 -0.01408 3.07013 D60 3.09842 0.00004 -0.01138 0.00383 -0.00754 3.09088 D61 -1.08702 0.00002 -0.01197 0.00375 -0.00821 -1.09523 D62 1.00666 0.00007 -0.01067 0.00342 -0.00725 0.99941 D63 2.21066 0.00007 0.07250 -0.00575 0.06674 2.27741 D64 -0.91123 -0.00010 0.04745 -0.00017 0.04728 -0.86395 D65 -1.92895 0.00031 0.07647 -0.00651 0.06996 -1.85899 D66 1.23234 0.00014 0.05141 -0.00092 0.05050 1.28283 D67 0.15812 0.00017 0.06934 -0.00521 0.06413 0.22224 D68 -2.96378 0.00001 0.04429 0.00038 0.04466 -2.91912 D69 -0.00977 0.00013 0.00347 -0.00249 0.00098 -0.00878 D70 3.13784 0.00014 0.00701 -0.00336 0.00365 3.14150 D71 3.11149 0.00005 0.00403 -0.00016 0.00387 3.11536 D72 -0.02408 0.00006 0.00756 -0.00102 0.00654 -0.01754 D73 3.01215 0.00002 -0.00385 0.00061 -0.00324 3.00891 D74 -0.12714 -0.00004 -0.00809 0.00174 -0.00635 -0.13349 D75 -0.13576 0.00000 -0.00757 0.00151 -0.00605 -0.14181 D76 3.00813 -0.00006 -0.01181 0.00265 -0.00916 2.99898 D77 3.14004 -0.00006 -0.00544 0.00192 -0.00352 3.13652 D78 -0.01238 -0.00006 -0.00555 0.00181 -0.00374 -0.01612 D79 -0.00382 -0.00000 -0.00126 0.00080 -0.00046 -0.00428 D80 3.12694 0.00000 -0.00137 0.00069 -0.00068 3.12626 D81 3.14102 0.00007 0.00614 -0.00199 0.00416 -3.13800 D82 -0.00527 0.00004 0.00444 -0.00163 0.00281 -0.00246 D83 0.00168 0.00002 0.00201 -0.00088 0.00113 0.00280 D84 3.13856 -0.00002 0.00031 -0.00052 -0.00021 3.13835 D85 0.00334 -0.00001 -0.00050 -0.00005 -0.00055 0.00279 D86 3.13917 0.00001 0.00015 -0.00030 -0.00015 3.13901 D87 -3.12755 -0.00002 -0.00039 0.00006 -0.00033 -3.12788 D88 0.00827 0.00000 0.00026 -0.00019 0.00007 0.00834 D89 3.13988 0.00001 0.00138 -0.00096 0.00042 3.14030 D90 -0.00068 0.00002 0.00155 -0.00064 0.00091 0.00023 D91 0.00401 -0.00001 0.00073 -0.00071 0.00003 0.00404 D92 -3.13654 -0.00000 0.00090 -0.00039 0.00051 -3.13603 D93 3.14120 0.00000 -0.00064 0.00089 0.00024 3.14144 D94 0.00094 0.00001 -0.00007 0.00063 0.00056 0.00150 D95 -0.00143 -0.00000 -0.00081 0.00057 -0.00024 -0.00168 D96 3.14150 0.00001 -0.00024 0.00031 0.00008 3.14157 D97 0.00092 -0.00002 -0.00098 0.00020 -0.00078 0.00013 D98 -3.13593 0.00002 0.00072 -0.00016 0.00056 -3.13537 D99 3.14116 -0.00003 -0.00156 0.00046 -0.00110 3.14006 D100 0.00431 0.00001 0.00015 0.00010 0.00024 0.00456 D101 -3.12562 0.00008 0.01347 -0.00053 0.01295 -3.11267 D102 0.01361 0.00004 0.00955 -0.00075 0.00880 0.02241 D103 -0.00600 -0.00001 0.00481 -0.00091 0.00391 -0.00209 D104 3.13324 -0.00005 0.00088 -0.00113 -0.00025 3.13299 D105 0.01167 -0.00016 -0.02312 0.00126 -0.02186 -0.01019 D106 3.12541 -0.00008 -0.01373 0.00054 -0.01318 3.11223 D107 -3.10754 -0.00007 -0.01427 0.00162 -0.01264 -3.12018 D108 0.00620 0.00001 -0.00487 0.00091 -0.00396 0.00224 D109 -3.14060 -0.00001 -0.00131 -0.00076 -0.00206 3.14052 D110 0.00082 0.00000 -0.00059 0.00030 -0.00029 0.00053 D111 0.00336 0.00004 0.00265 -0.00053 0.00211 0.00548 D112 -3.13840 0.00005 0.00337 0.00052 0.00389 -3.13451 D113 -3.13725 0.00000 -0.00314 0.00143 -0.00171 -3.13896 D114 -0.00131 0.00002 0.00034 0.00115 0.00148 0.00018 D115 0.00451 -0.00001 -0.00386 0.00038 -0.00349 0.00102 D116 3.14045 0.00001 -0.00039 0.00009 -0.00029 3.14016 D117 -0.00437 0.00002 0.00384 -0.00039 0.00345 -0.00092 D118 3.13141 0.00003 0.00642 -0.00075 0.00566 3.13707 D119 -3.14024 -0.00000 0.00032 -0.00011 0.00022 -3.14003 D120 -0.00447 0.00001 0.00290 -0.00047 0.00243 -0.00204 D121 3.11311 0.00007 0.00982 -0.00098 0.00885 3.12196 D122 -0.00099 -0.00002 0.00052 -0.00026 0.00026 -0.00074 D123 -0.02279 0.00005 0.00731 -0.00062 0.00668 -0.01611 D124 -3.13690 -0.00003 -0.00200 0.00009 -0.00190 -3.13881 Item Value Threshold Converged? Maximum Force 0.000781 0.000002 NO RMS Force 0.000155 0.000001 NO Maximum Displacement 0.718208 0.000006 NO RMS Displacement 0.111017 0.000004 NO Predicted change in Energy=-1.308879D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.913560 8.085927 6.725122 2 9 0 -1.945669 10.846129 2.918313 3 9 0 2.374782 9.455477 -0.059301 4 8 0 1.140204 8.371746 4.443355 5 7 0 1.114070 11.226731 5.005079 6 7 0 2.279944 10.968292 5.653459 7 7 0 2.510862 12.752310 4.258760 8 7 0 -0.472892 7.320243 6.508725 9 7 0 3.630588 4.068492 12.061867 10 6 0 3.073276 11.914420 5.169566 11 6 0 1.277799 12.280404 4.177524 12 6 0 -0.034986 10.362986 5.164785 13 6 0 -0.004994 9.153958 4.194743 14 6 0 -1.300448 8.299953 4.390294 15 6 0 -1.292623 7.076261 3.474895 16 6 0 -1.436562 7.875899 5.822752 17 6 0 -2.158532 7.377181 8.089200 18 6 0 -0.858497 7.033253 7.801245 19 6 0 2.864806 4.577782 11.340038 20 6 0 0.093955 6.406242 8.718948 21 6 0 -0.207051 6.243347 10.080793 22 6 0 0.694522 5.644637 10.942478 23 6 0 1.932709 5.193277 10.456824 24 6 0 2.246451 5.353669 9.098670 25 6 0 1.335063 5.952988 8.245417 26 6 0 0.098997 9.645058 2.760128 27 6 0 1.201742 9.310178 1.972519 28 6 0 1.298793 9.794248 0.676742 29 6 0 0.332390 10.613612 0.112872 30 6 0 -0.770725 10.956606 0.887261 31 6 0 -0.865327 10.471768 2.181591 32 1 0 4.100325 12.003612 5.495999 33 1 0 0.477178 12.665210 3.559755 34 1 0 0.998128 7.940506 5.304649 35 1 0 -2.158432 8.930652 4.138607 36 1 0 -2.707400 7.240544 9.009796 37 1 0 -1.154003 6.597915 10.475684 38 1 0 0.452677 5.526015 11.993220 39 1 0 3.202477 5.005512 8.722229 40 1 0 1.575548 6.071562 7.194568 41 1 0 1.980012 8.677878 2.380418 42 1 0 0.444669 10.973081 -0.903347 43 1 0 -1.555820 11.597044 0.501934 44 1 0 -0.937861 10.958387 5.011939 45 1 0 -0.028733 10.004179 6.196587 46 1 0 -0.413909 6.458973 3.675707 47 1 0 -2.186687 6.468920 3.632390 48 1 0 -1.266611 7.379947 2.425161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.800763 0.000000 3 F 8.710374 5.428296 0.000000 4 O 4.660596 4.239215 4.792971 0.000000 5 N 5.389342 3.723097 5.511322 2.909838 0.000000 6 N 6.035642 5.035053 5.910433 3.083085 1.358842 7 N 7.568515 5.029015 5.434453 4.593705 2.198956 8 N 2.567092 5.243283 7.470438 2.823737 4.476612 9 N 9.351284 12.674210 13.323639 9.097347 10.362023 10 C 7.274567 5.603498 5.820252 4.100572 2.082897 11 C 6.453789 3.746132 5.209056 3.920103 1.349771 12 C 3.988212 2.988440 5.824227 2.422100 1.446337 13 C 4.000408 2.873837 4.883762 1.408950 2.491051 14 C 2.845937 3.010988 5.885698 2.442284 3.843681 15 C 3.769726 3.866285 5.621483 2.921445 5.035874 16 C 1.743533 4.185358 7.184703 2.964510 4.289800 17 C 1.712629 6.230328 9.553445 5.016273 5.919524 18 C 2.547439 6.289912 8.837954 4.130591 5.412469 19 C 8.184989 11.548086 12.408744 8.058079 9.349080 20 C 3.980179 7.584196 9.568576 4.820636 6.170135 21 C 4.688371 8.689622 10.945553 6.174616 7.234802 22 C 6.063353 9.920351 11.763711 7.062178 8.160178 23 C 6.766044 10.189490 11.355644 6.847812 8.172776 24 C 6.302752 9.270264 10.035423 5.657254 7.247940 25 C 4.991145 7.942549 9.072859 4.510436 6.193626 26 C 5.218004 2.376605 3.628267 2.353442 2.927774 27 C 6.404821 3.627653 2.350623 2.643761 3.588492 28 C 7.566054 4.081376 1.346951 4.029397 4.562962 29 C 7.787633 3.621341 2.354207 4.942834 4.992056 30 C 6.849318 2.349015 3.611590 4.793637 4.536721 31 C 5.525501 1.360163 4.068508 3.680737 3.529881 32 H 8.127336 6.673700 6.350736 4.802169 3.124462 33 H 6.518166 3.096885 5.196234 4.433305 2.136308 34 H 4.164156 4.775268 5.741277 0.973643 3.301887 35 H 2.823798 2.281105 6.200638 3.359501 4.090479 36 H 2.444772 7.119456 10.629348 6.077504 6.821370 37 H 4.401925 8.705626 11.471874 6.693195 7.516490 38 H 6.755557 10.789329 12.821794 8.097613 9.042661 39 H 7.133253 9.710904 9.879399 5.821792 7.542030 40 H 4.942685 7.313127 8.044145 3.612415 5.619839 41 H 6.570685 4.516815 2.590894 2.248267 3.759701 42 H 8.820822 4.509426 2.596319 5.986479 5.951632 43 H 7.273202 2.560223 4.511201 5.762456 5.248214 44 H 3.884509 2.326274 6.240978 3.366356 2.069414 45 H 3.504463 3.889808 6.724143 2.665534 2.054343 46 H 4.265462 4.708192 5.541310 2.581327 5.180103 47 H 3.564834 4.441617 6.584460 3.917476 5.951138 48 H 4.658381 3.566333 4.872383 3.293862 5.207817 6 7 8 9 10 6 N 0.000000 7 N 2.276231 0.000000 8 N 4.649500 6.593367 0.000000 9 N 9.513105 11.728212 7.632156 0.000000 10 C 1.326155 1.359387 5.956100 10.458155 0.000000 11 C 2.214569 1.322776 5.753488 11.624714 2.083705 12 C 2.442151 3.607089 3.355030 10.031293 3.473940 13 C 3.261994 4.391101 2.989307 10.048436 4.248079 14 C 4.640563 5.862326 2.476375 10.053527 5.727224 15 C 5.714655 6.877388 3.152081 10.345084 6.733555 16 C 4.837765 6.465880 1.306895 8.893757 6.088920 17 C 6.207172 8.085018 2.311390 7.761663 7.515492 18 C 5.472415 7.523920 1.379007 6.862550 6.797820 19 C 8.574255 10.820936 6.480964 1.169118 9.588767 20 C 5.915071 8.124487 2.458006 5.398885 7.198228 21 C 6.936248 9.146022 3.740327 4.835506 8.187904 22 C 7.669980 9.924222 4.881462 3.515359 8.848456 23 C 7.519554 9.792305 5.089045 2.593087 8.627269 24 C 6.587457 8.845028 4.239109 3.513980 7.691876 25 C 5.724013 7.969110 2.855554 4.835912 6.929713 26 C 3.857310 4.209276 4.447899 11.405813 4.449913 27 C 4.178657 4.334624 5.228901 11.626242 4.528335 28 C 5.206606 4.801051 6.578115 12.955409 5.275356 29 C 5.883610 5.148607 7.238902 14.017674 5.897008 30 C 5.658919 5.035908 6.701694 13.845197 5.833685 31 C 4.710959 4.573200 5.367514 12.602977 5.149935 32 H 2.100111 2.148883 6.623736 10.310064 1.081362 33 H 3.242390 2.152223 6.178005 12.495338 3.145616 34 H 3.306389 5.151282 1.999607 8.220848 4.485140 35 H 5.113310 6.035049 3.324444 10.951320 6.110361 36 H 7.073522 8.954450 3.354808 7.716680 8.367121 37 H 7.358400 9.484617 4.089307 5.639705 8.619166 38 H 8.552769 10.783196 5.844280 3.496886 9.707807 39 H 6.769281 8.967372 4.875030 3.494920 7.769886 40 H 5.181617 7.357049 2.495133 5.650316 6.362611 41 H 4.006089 4.517850 4.990274 10.849022 4.410190 42 H 6.808815 5.837993 8.314082 15.030642 6.684007 43 H 6.453420 5.655642 7.452873 14.738045 6.581492 44 H 3.281146 3.959687 3.961396 10.864754 4.126507 45 H 2.560175 4.213899 2.738288 9.111779 3.785004 46 H 5.612691 6.964217 2.961631 9.612494 6.644846 47 H 6.654312 7.870216 3.454728 10.519450 7.725516 48 H 5.989673 6.818627 4.160415 11.305503 6.850388 11 12 13 14 15 11 C 0.000000 12 C 2.524793 0.000000 13 C 3.379426 1.550364 0.000000 14 C 4.747275 2.541128 1.563894 0.000000 15 C 5.846696 3.903836 2.548135 1.528214 0.000000 16 C 5.429014 2.929665 2.516592 1.500095 2.484466 17 C 7.152005 4.687929 4.791812 3.907649 4.704483 18 C 6.725155 4.326224 4.269978 3.665301 4.348289 19 C 10.637226 8.944894 8.957252 8.916436 9.240513 20 C 7.518763 5.320199 5.294163 4.926230 5.465493 21 C 8.573181 6.416243 6.569480 6.148734 6.746118 22 C 9.494115 7.495114 7.637839 7.345865 7.858950 23 C 9.491359 7.655285 7.658678 7.543708 7.918063 24 C 8.551937 6.765623 6.599977 6.590135 6.864343 25 C 7.522449 5.551164 5.333847 5.226485 5.560968 26 C 3.216152 2.513114 1.519905 2.534796 3.007693 27 C 3.700009 3.581684 2.533553 3.623140 3.670064 28 C 4.293819 4.716456 3.806069 4.772781 4.683220 29 C 4.493705 5.071449 4.348113 5.129865 5.143609 30 C 4.095695 4.380742 3.843868 4.428278 4.693112 31 C 3.442078 3.098506 2.555303 3.128014 3.658508 32 H 3.127561 4.461183 5.164053 6.641387 7.579415 33 H 1.081993 2.852835 3.600638 4.785940 5.863083 34 H 4.492588 2.637290 1.926294 2.499740 3.056543 35 H 4.798962 2.759283 2.165713 1.094196 2.151489 36 H 8.039457 5.628104 5.843706 4.943851 5.715218 37 H 8.824465 6.605575 6.877776 6.320630 7.018482 38 H 10.362804 8.382221 8.613227 8.280861 8.832394 39 H 8.791063 7.199938 6.927886 7.063663 7.213074 40 H 6.909481 5.012999 4.582382 4.593586 4.803311 41 H 4.086671 3.827859 2.731057 3.865727 3.804365 42 H 5.312103 6.117557 5.431567 6.181721 6.113296 43 H 4.691091 5.057471 4.691542 5.104446 5.417125 44 H 2.711665 1.092267 2.189524 2.754121 4.190377 45 H 3.311321 1.092428 2.175045 2.790042 4.192580 46 H 6.082989 4.195504 2.774807 2.164669 1.092478 47 H 6.787723 4.705508 3.505061 2.170834 1.092254 48 H 5.793037 4.233315 2.805389 2.170093 1.093089 16 17 18 19 20 16 C 0.000000 17 C 2.430380 0.000000 18 C 2.226802 1.375244 0.000000 19 C 7.734325 6.605944 5.693450 0.000000 20 C 3.590310 2.532390 1.463723 4.229775 0.000000 21 C 4.723118 3.010034 2.498935 3.714310 1.404195 22 C 5.977596 4.391221 3.769280 2.450788 2.425863 23 C 6.326379 5.207046 4.269478 1.423975 2.805800 24 C 5.536955 4.951515 3.760986 2.451141 2.425972 25 C 4.153168 3.775969 2.485150 3.715909 1.403575 26 C 3.855843 6.216004 5.757705 10.341268 6.782144 27 C 4.882837 7.241664 6.588096 10.625994 7.427943 28 C 6.135442 8.528765 7.939492 11.973712 8.809500 29 C 6.574723 8.961081 8.564359 12.995908 9.582450 30 C 5.856036 8.161263 7.950067 12.773684 9.098835 31 C 4.508092 6.793282 6.588166 11.512171 7.757947 32 H 6.913892 8.203770 7.389759 9.530071 7.600589 33 H 5.632145 7.444870 7.175876 11.473450 8.120272 34 H 2.490044 4.246829 3.240857 7.156697 3.850835 35 H 2.114224 4.245050 4.324912 9.800051 5.694331 36 H 3.489407 1.080474 2.218561 6.600743 2.937387 37 H 4.833515 2.704005 2.725706 4.580269 2.163391 38 H 6.867740 5.048425 4.643662 2.672856 3.409449 39 H 6.177927 5.896266 4.631572 2.673929 3.409541 40 H 3.769658 4.055658 2.686537 4.591131 2.151944 41 H 4.915873 7.170045 6.336188 9.892847 6.992460 42 H 7.640155 10.028611 9.643153 14.023458 10.656808 43 H 6.494016 8.702707 8.636804 13.648313 9.858270 44 H 3.226120 4.876947 4.815932 9.757931 5.960586 45 H 2.579013 3.875454 3.477043 8.017071 4.395737 46 H 2.768267 4.833811 4.188975 8.545807 5.069022 47 H 2.709237 4.548503 4.411565 9.407540 5.574793 48 H 3.437801 5.733835 5.402687 10.217424 6.512372 21 22 23 24 25 21 C 0.000000 22 C 1.383397 0.000000 23 C 2.413010 1.404525 0.000000 24 C 2.788505 2.427504 1.403119 0.000000 25 C 2.414752 2.789178 2.413433 1.384865 0.000000 26 C 8.078208 9.127369 9.078545 7.950138 6.726637 27 C 8.782611 9.703279 9.458679 8.217506 7.116021 28 C 10.164283 11.089173 10.826855 9.567950 8.487723 29 C 10.897232 11.920663 11.787213 10.586557 9.426827 30 C 10.346670 11.466096 11.493522 10.388623 9.144014 31 C 8.983889 10.123609 10.206417 9.150086 7.875981 32 H 8.529624 9.038816 8.699943 7.787030 7.198335 33 H 9.177823 10.190205 10.272192 9.341763 8.230755 34 H 5.210025 6.094941 5.913173 4.758637 3.565371 35 H 6.807281 8.076503 8.403884 7.536579 6.159293 36 H 2.897099 4.225548 5.274069 5.301777 4.310869 37 H 1.085531 2.131591 3.391335 3.873939 3.403744 38 H 2.146434 1.084720 2.159102 3.409655 3.873879 39 H 3.873346 3.409960 2.157866 1.084853 2.147625 40 H 3.396684 3.873668 3.397243 2.142681 1.084517 41 H 8.366956 9.173980 8.796193 7.500417 6.499169 42 H 11.976913 12.991471 12.832532 11.613119 10.473491 43 H 11.056030 12.227026 12.340093 11.284541 10.008702 44 H 6.961248 8.128463 8.433471 7.632436 6.377742 45 H 5.409502 6.484765 6.718754 5.935132 4.740232 46 H 6.412052 7.395791 7.286436 6.140663 4.919063 47 H 6.749203 7.900519 8.072768 7.125778 5.826571 48 H 7.811737 8.910782 8.917667 7.809169 6.533017 26 27 28 29 30 26 C 0.000000 27 C 1.395894 0.000000 28 C 2.408790 1.386644 0.000000 29 C 2.828521 2.431666 1.386810 0.000000 30 C 2.446263 2.789110 2.382918 1.390750 0.000000 31 C 1.395734 2.380289 2.721584 2.394628 1.385391 32 H 5.390583 5.298233 5.996257 6.716211 6.787033 33 H 3.147021 3.781607 4.150811 4.013853 3.408638 34 H 3.191946 3.608400 4.994425 5.877350 5.633739 35 H 2.739811 4.015812 4.968171 5.024250 4.074491 36 H 7.260572 8.311922 9.592225 9.988652 9.139771 37 H 8.389571 9.230911 10.594906 11.212630 10.539590 38 H 10.116402 10.737571 12.124207 12.924425 12.422976 39 H 8.167229 8.251768 9.554364 10.668140 10.610776 40 H 5.883395 6.156148 7.511128 8.504474 8.315694 41 H 2.148915 1.082538 2.147756 3.406390 3.871521 42 H 3.912056 3.407200 2.148454 1.083755 2.164193 43 H 3.412933 3.872535 3.380747 2.164219 1.083980 44 H 2.805451 4.066025 5.015154 5.072796 4.128063 45 H 3.457532 4.454038 5.681117 6.124819 5.444870 46 H 3.354474 3.693311 4.801167 5.523747 5.303909 47 H 4.009121 4.723280 5.651747 5.992598 5.447936 48 H 2.666049 3.165982 3.932826 4.284865 3.924733 31 32 33 34 35 31 C 0.000000 32 H 6.163566 0.000000 33 H 2.917678 4.161003 0.000000 34 H 4.430941 5.115572 5.063484 0.000000 35 H 2.806612 7.103354 4.607433 3.507694 0.000000 36 H 7.775501 9.021015 8.322950 5.286682 5.185201 37 H 9.158714 9.034755 9.343603 5.759673 6.827085 38 H 11.066420 9.873119 11.049527 7.131919 8.950105 39 H 9.444942 7.758099 9.630647 5.015296 8.071906 40 H 7.102789 6.666997 7.608842 2.719956 5.608556 41 H 3.369500 5.026239 4.421330 3.171583 4.503537 42 H 3.388842 7.441602 4.773221 6.931236 6.030668 43 H 2.136417 7.556319 3.824177 6.554311 4.549526 44 H 2.872791 5.168184 2.650362 3.597407 2.522739 45 H 4.127798 4.640871 3.780201 2.471587 3.150136 46 H 4.305657 7.377994 6.270954 2.615767 3.060529 47 H 4.457982 8.580931 6.745033 3.886523 2.513400 48 H 3.127252 7.720902 5.679974 3.706038 2.477081 36 37 38 39 40 36 H 0.000000 37 H 2.230435 0.000000 38 H 4.671885 2.456278 0.000000 39 H 6.324928 4.958757 4.304847 0.000000 40 H 4.796376 4.300375 4.958379 2.473279 0.000000 41 H 8.245388 8.926457 10.230980 7.429620 5.489309 42 H 11.051596 12.295535 13.999715 11.656290 9.533100 43 H 9.627510 11.163711 13.150707 11.561269 9.226471 44 H 5.739033 6.993780 8.954471 8.145267 5.912880 45 H 4.767293 5.583864 7.340753 6.465776 4.362930 46 H 5.858623 6.841545 8.414416 6.376377 4.060839 47 H 5.457384 6.921976 8.818094 7.555866 5.196289 48 H 6.741864 8.089201 9.896503 8.078599 5.704120 41 42 43 44 45 41 H 0.000000 42 H 4.290495 0.000000 43 H 4.955032 2.523114 0.000000 44 H 4.543083 6.074719 4.596727 0.000000 45 H 4.511904 7.181361 6.107232 1.772122 0.000000 46 H 3.511719 6.487069 6.146265 4.722792 4.367113 47 H 4.879376 6.912627 6.041143 4.859839 4.871337 48 H 3.496740 5.188261 4.643959 4.427722 4.758423 46 47 48 46 H 0.000000 47 H 1.773335 0.000000 48 H 1.771767 1.770286 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2384855 0.0709314 0.0647490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.5417003612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.048948 -0.011937 0.005048 Rot= 0.999999 0.000022 -0.000024 -0.001575 Ang= 0.18 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 3.66D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1274 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2234 202. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28493223 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000029930 -0.000073836 -0.000122452 2 9 0.000006883 0.000118621 -0.000029186 3 9 -0.000091354 -0.000000598 0.000022783 4 8 0.000031831 0.000247047 -0.000306122 5 7 0.000041448 -0.000494636 -0.000166786 6 7 -0.000060761 0.000260376 0.000389676 7 7 -0.000150570 -0.000141424 -0.000191188 8 7 -0.000213973 0.000020146 0.000087265 9 7 -0.000103578 0.000173765 0.000078329 10 6 -0.000030699 -0.000069176 -0.000174669 11 6 0.000042963 0.000303409 0.000274000 12 6 0.000214833 -0.000103085 -0.000186520 13 6 -0.000123602 -0.000087576 0.000099876 14 6 0.000148877 0.000113373 0.000036596 15 6 -0.000054978 -0.000057954 0.000015667 16 6 -0.000008976 0.000155340 -0.000045289 17 6 0.000018757 0.000061101 -0.000012925 18 6 0.000107101 -0.000132592 0.000052642 19 6 0.000233538 -0.000350579 -0.000165145 20 6 0.000074486 -0.000029408 -0.000003889 21 6 0.000043526 -0.000010604 -0.000123523 22 6 0.000120181 0.000001733 -0.000148181 23 6 -0.000123359 0.000126196 0.000176893 24 6 -0.000048893 0.000010292 0.000115550 25 6 -0.000162196 0.000052502 0.000049941 26 6 0.000035739 -0.000031449 0.000015793 27 6 0.000009231 0.000026212 0.000095296 28 6 0.000039878 0.000051777 0.000027391 29 6 0.000065976 -0.000020596 -0.000015996 30 6 -0.000021039 -0.000044544 0.000038717 31 6 -0.000066347 -0.000152124 -0.000090197 32 1 -0.000006293 0.000001786 0.000011783 33 1 -0.000086168 0.000102619 0.000083352 34 1 0.000040235 -0.000015690 0.000126952 35 1 -0.000024964 0.000022993 0.000016225 36 1 0.000025917 -0.000007517 -0.000016509 37 1 -0.000024116 0.000021644 -0.000002826 38 1 0.000046085 -0.000023276 0.000006593 39 1 -0.000007106 -0.000005414 0.000038113 40 1 0.000002915 0.000007300 -0.000011989 41 1 0.000009300 -0.000025460 0.000040982 42 1 0.000005273 0.000000684 0.000010687 43 1 -0.000019833 0.000010459 -0.000001851 44 1 0.000076074 0.000056410 -0.000133932 45 1 0.000037825 -0.000038789 0.000025144 46 1 0.000008458 0.000011763 -0.000015685 47 1 -0.000040126 -0.000036335 0.000008354 48 1 0.000011529 -0.000004886 0.000020261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494636 RMS 0.000113003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000399461 RMS 0.000093700 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= 3.76D-05 DEPred=-1.31D-04 R=-2.87D-01 Trust test=-2.87D-01 RLast= 4.17D-01 DXMaxT set to 2.12D-01 ITU= -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00000 0.00345 0.00407 0.00508 0.00704 Eigenvalues --- 0.00927 0.01108 0.01196 0.01392 0.01589 Eigenvalues --- 0.01771 0.01802 0.01871 0.01937 0.01981 Eigenvalues --- 0.02050 0.02062 0.02125 0.02132 0.02150 Eigenvalues --- 0.02175 0.02182 0.02184 0.02209 0.02217 Eigenvalues --- 0.02229 0.02230 0.02236 0.02250 0.02254 Eigenvalues --- 0.02289 0.02336 0.02436 0.02525 0.02564 Eigenvalues --- 0.02812 0.03564 0.04393 0.04683 0.04833 Eigenvalues --- 0.05421 0.05495 0.05575 0.05644 0.05880 Eigenvalues --- 0.06096 0.07307 0.07929 0.09559 0.12553 Eigenvalues --- 0.13476 0.15831 0.15964 0.15991 0.15994 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16016 0.16069 0.16265 0.17047 Eigenvalues --- 0.18463 0.19101 0.19730 0.22017 0.22304 Eigenvalues --- 0.22811 0.22972 0.23386 0.23509 0.23671 Eigenvalues --- 0.24130 0.24559 0.24633 0.24886 0.24982 Eigenvalues --- 0.24995 0.25011 0.25307 0.25658 0.26551 Eigenvalues --- 0.27758 0.28344 0.29493 0.30073 0.30268 Eigenvalues --- 0.31409 0.33437 0.33796 0.34233 0.34452 Eigenvalues --- 0.34524 0.34547 0.34778 0.35131 0.35347 Eigenvalues --- 0.35369 0.35410 0.35455 0.35498 0.35553 Eigenvalues --- 0.35674 0.35788 0.35942 0.36406 0.37830 Eigenvalues --- 0.38075 0.39761 0.41408 0.41571 0.42275 Eigenvalues --- 0.42726 0.43648 0.44647 0.45198 0.46092 Eigenvalues --- 0.46673 0.46714 0.46983 0.47115 0.47435 Eigenvalues --- 0.47804 0.48313 0.48491 0.51016 0.51818 Eigenvalues --- 0.52688 0.53558 0.54485 0.57848 0.60770 Eigenvalues --- 0.63055 0.75731 1.22490 Eigenvalue 1 is 3.98D-06 Eigenvector: D16 D15 D30 D31 D14 1 0.26717 0.26698 0.26511 0.25900 0.25507 D32 D33 D34 D36 D35 1 0.25363 0.24074 0.23464 0.23190 0.22927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.08169543D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 5 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.16694 0.81955 0.00000 0.00000 0.00000 En-DIIS coefs: 0.01351 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.20607375 RMS(Int)= 0.02112053 Iteration 2 RMS(Cart)= 0.07182735 RMS(Int)= 0.00195929 Iteration 3 RMS(Cart)= 0.00351589 RMS(Int)= 0.00005171 Iteration 4 RMS(Cart)= 0.00000942 RMS(Int)= 0.00005152 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29480 -0.00007 -0.00051 -0.00186 -0.00235 3.29245 R2 3.23640 0.00008 0.00034 0.00186 0.00219 3.23859 R3 2.57034 0.00001 0.00114 0.00448 0.00562 2.57595 R4 2.54537 -0.00008 -0.00098 -0.00383 -0.00481 2.54056 R5 2.66253 -0.00010 -0.00089 -0.00293 -0.00382 2.65871 R6 1.83992 0.00011 -0.00095 -0.00213 -0.00308 1.83684 R7 2.56784 0.00000 -0.00094 -0.00228 -0.00319 2.56465 R8 2.55070 0.00004 0.00053 0.00329 0.00386 2.55455 R9 2.73318 -0.00023 -0.00184 -0.00425 -0.00609 2.72709 R10 2.50607 0.00004 0.00029 0.00084 0.00111 2.50718 R11 2.56887 0.00003 0.00079 -0.00093 -0.00018 2.56869 R12 2.49969 -0.00023 -0.00073 -0.00367 -0.00441 2.49528 R13 2.46967 -0.00001 0.00068 0.00060 0.00129 2.47097 R14 2.60594 -0.00003 -0.00029 -0.00075 -0.00104 2.60491 R15 2.20931 -0.00010 0.00020 -0.00082 -0.00062 2.20869 R16 2.04348 0.00000 -0.00022 -0.00013 -0.00035 2.04313 R17 2.04467 0.00005 -0.00058 0.00050 -0.00007 2.04460 R18 2.92976 -0.00016 0.00094 0.00300 0.00395 2.93371 R19 2.06409 -0.00002 -0.00073 0.00139 0.00066 2.06474 R20 2.06439 0.00004 0.00024 0.00133 0.00158 2.06597 R21 2.95533 0.00001 0.00518 0.00559 0.01077 2.96610 R22 2.87220 -0.00013 -0.00095 -0.00178 -0.00273 2.86947 R23 2.88791 0.00004 -0.00155 -0.00169 -0.00324 2.88467 R24 2.83477 -0.00003 -0.00017 0.00043 0.00026 2.83503 R25 2.06773 0.00003 0.00008 0.00227 0.00235 2.07008 R26 2.06448 -0.00001 -0.00032 -0.00071 -0.00103 2.06346 R27 2.06406 0.00006 -0.00019 0.00032 0.00012 2.06419 R28 2.06564 -0.00002 -0.00009 0.00010 0.00001 2.06565 R29 2.59883 0.00002 0.00012 -0.00004 0.00007 2.59890 R30 2.04180 -0.00003 -0.00005 0.00004 -0.00001 2.04179 R31 2.76604 0.00004 0.00038 0.00045 0.00084 2.76687 R32 2.69092 0.00011 -0.00042 0.00167 0.00125 2.69217 R33 2.65354 -0.00010 0.00005 -0.00125 -0.00121 2.65234 R34 2.65237 -0.00015 0.00046 -0.00092 -0.00045 2.65192 R35 2.61424 0.00008 0.00007 -0.00012 -0.00005 2.61420 R36 2.05136 0.00003 -0.00019 0.00085 0.00066 2.05201 R37 2.65417 -0.00015 0.00027 -0.00066 -0.00040 2.65377 R38 2.04982 -0.00000 -0.00012 0.00043 0.00031 2.05013 R39 2.65151 -0.00011 0.00017 -0.00093 -0.00076 2.65075 R40 2.61701 0.00008 -0.00003 -0.00005 -0.00008 2.61694 R41 2.05008 -0.00002 -0.00003 0.00038 0.00035 2.05042 R42 2.04944 0.00001 0.00002 -0.00001 0.00001 2.04945 R43 2.63786 -0.00010 0.00010 -0.00101 -0.00092 2.63694 R44 2.63756 0.00006 -0.00138 -0.00207 -0.00345 2.63410 R45 2.62038 -0.00005 0.00008 0.00083 0.00092 2.62130 R46 2.04570 0.00004 0.00023 -0.00023 0.00001 2.04571 R47 2.62069 -0.00006 0.00069 0.00049 0.00118 2.62187 R48 2.62814 0.00002 -0.00062 0.00041 -0.00021 2.62792 R49 2.04800 -0.00001 0.00017 0.00003 0.00020 2.04820 R50 2.61801 -0.00003 -0.00008 -0.00103 -0.00111 2.61690 R51 2.04843 0.00002 -0.00009 0.00034 0.00025 2.04867 A1 1.55970 -0.00001 0.00019 0.00014 0.00036 1.56006 A2 1.85811 0.00006 0.00142 0.00255 0.00397 1.86208 A3 1.91446 0.00004 0.00050 0.00112 0.00152 1.91598 A4 2.11224 0.00028 0.00538 0.00952 0.01463 2.12686 A5 2.25268 -0.00031 -0.00614 -0.01330 -0.01962 2.23306 A6 1.77570 -0.00012 -0.00007 -0.00310 -0.00311 1.77259 A7 1.77922 -0.00002 0.00016 -0.00138 -0.00123 1.77799 A8 1.95440 0.00014 -0.00028 0.00094 0.00071 1.95511 A9 2.02275 0.00007 -0.00030 0.00318 0.00286 2.02561 A10 2.11399 -0.00004 0.00003 -0.00150 -0.00146 2.11253 A11 2.14643 -0.00002 0.00026 -0.00168 -0.00140 2.14502 A12 1.93255 0.00004 -0.00026 0.00003 -0.00018 1.93237 A13 2.13877 -0.00003 -0.00356 -0.00350 -0.00709 2.13168 A14 2.21174 -0.00001 0.00377 0.00364 0.00737 2.21911 A15 1.96195 0.00040 0.00376 0.00553 0.00923 1.97118 A16 1.89201 -0.00024 -0.00858 -0.01393 -0.02245 1.86956 A17 1.87119 -0.00006 0.00920 0.01570 0.02492 1.89611 A18 1.93214 -0.00007 -0.00008 -0.00036 -0.00046 1.93168 A19 1.91210 -0.00015 -0.00348 -0.00635 -0.01000 1.90210 A20 1.89224 0.00011 -0.00073 -0.00030 -0.00095 1.89130 A21 1.91587 -0.00005 0.00192 0.00401 0.00591 1.92178 A22 1.92629 0.00029 -0.00149 -0.00085 -0.00237 1.92392 A23 1.86536 -0.00023 -0.00117 -0.00085 -0.00210 1.86326 A24 1.90878 -0.00020 -0.00155 -0.00010 -0.00161 1.90717 A25 1.91763 0.00024 0.00510 0.00703 0.01212 1.92975 A26 1.92959 -0.00005 -0.00272 -0.00912 -0.01184 1.91774 A27 1.93705 0.00007 -0.00141 -0.00219 -0.00359 1.93346 A28 1.92723 0.00021 -0.00581 -0.00257 -0.00836 1.91886 A29 1.88179 -0.00011 -0.00001 -0.00376 -0.00376 1.87804 A30 1.92421 -0.00019 0.00458 0.00261 0.00717 1.93138 A31 1.90475 0.00004 0.00073 0.00217 0.00287 1.90761 A32 1.88750 -0.00002 0.00195 0.00382 0.00573 1.89323 A33 1.92459 0.00000 0.00128 -0.00171 -0.00044 1.92415 A34 1.93337 0.00001 -0.00068 0.00208 0.00140 1.93477 A35 1.93147 -0.00001 -0.00109 -0.00059 -0.00168 1.92979 A36 1.89409 0.00000 0.00012 0.00013 0.00025 1.89434 A37 1.89058 -0.00001 0.00008 -0.00175 -0.00168 1.88890 A38 1.88855 0.00000 0.00031 0.00184 0.00215 1.89070 A39 1.98691 -0.00005 0.00004 -0.00025 -0.00027 1.98664 A40 2.13771 -0.00006 0.00345 0.00621 0.00955 2.14726 A41 2.15856 0.00011 -0.00362 -0.00596 -0.00970 2.14887 A42 1.93208 0.00005 -0.00038 -0.00026 -0.00064 1.93144 A43 2.10251 -0.00001 0.00003 0.00026 0.00030 2.10280 A44 2.24847 -0.00004 0.00031 -0.00004 0.00027 2.24875 A45 1.99165 -0.00013 0.00041 -0.00057 -0.00018 1.99147 A46 2.08845 0.00007 -0.00071 -0.00041 -0.00114 2.08731 A47 2.20306 0.00006 0.00032 0.00105 0.00135 2.20440 A48 2.11562 0.00003 0.00039 0.00108 0.00146 2.11708 A49 2.09693 0.00004 -0.00062 -0.00015 -0.00079 2.09614 A50 2.07064 -0.00007 0.00023 -0.00093 -0.00070 2.06994 A51 2.11133 0.00003 -0.00010 0.00048 0.00038 2.11172 A52 2.09660 -0.00003 -0.00014 -0.00094 -0.00108 2.09552 A53 2.07520 0.00000 0.00024 0.00043 0.00067 2.07587 A54 2.09235 0.00007 -0.00024 0.00134 0.00110 2.09346 A55 2.10063 0.00002 -0.00000 0.00094 0.00094 2.10157 A56 2.09019 -0.00009 0.00024 -0.00229 -0.00205 2.08814 A57 2.09612 0.00012 -0.00021 0.00129 0.00109 2.09720 A58 2.09834 -0.00000 -0.00026 0.00137 0.00112 2.09946 A59 2.08873 -0.00011 0.00046 -0.00266 -0.00220 2.08653 A60 2.09289 0.00007 -0.00032 0.00201 0.00169 2.09459 A61 2.09006 -0.00007 -0.00009 -0.00269 -0.00278 2.08729 A62 2.10023 -0.00000 0.00040 0.00068 0.00108 2.10131 A63 2.11042 0.00002 -0.00004 -0.00024 -0.00028 2.11014 A64 2.08022 -0.00002 -0.00089 -0.00203 -0.00293 2.07729 A65 2.09253 -0.00001 0.00094 0.00229 0.00322 2.09575 A66 2.10494 -0.00038 0.00033 0.00205 0.00238 2.10732 A67 2.13572 0.00034 0.00010 -0.00331 -0.00321 2.13251 A68 2.04208 0.00004 -0.00025 0.00133 0.00107 2.04316 A69 2.09301 -0.00000 0.00010 -0.00087 -0.00078 2.09223 A70 2.08918 -0.00003 0.00003 -0.00138 -0.00135 2.08783 A71 2.10098 0.00003 -0.00012 0.00223 0.00212 2.10310 A72 2.07003 0.00001 0.00036 0.00135 0.00171 2.07174 A73 2.07497 -0.00003 0.00025 -0.00046 -0.00021 2.07476 A74 2.13819 0.00002 -0.00061 -0.00088 -0.00150 2.13669 A75 2.06241 -0.00001 0.00051 0.00104 0.00155 2.06395 A76 2.10021 -0.00000 -0.00078 -0.00207 -0.00285 2.09737 A77 2.12056 0.00001 0.00026 0.00102 0.00128 2.12184 A78 2.08067 0.00001 -0.00074 -0.00131 -0.00206 2.07861 A79 2.12029 0.00000 0.00045 0.00171 0.00216 2.12245 A80 2.08222 -0.00001 0.00029 -0.00040 -0.00011 2.08211 A81 2.07977 0.00013 -0.00143 -0.00254 -0.00397 2.07580 A82 2.05325 -0.00008 0.00031 0.00184 0.00215 2.05541 A83 2.15001 -0.00005 0.00098 0.00068 0.00166 2.15167 A84 3.14443 -0.00033 -0.00211 -0.00884 -0.01094 3.13349 A85 3.14582 -0.00022 -0.00416 0.01545 0.01129 3.15711 D1 -0.00102 0.00003 -0.00101 0.00667 0.00566 0.00464 D2 3.14079 -0.00007 0.01353 0.02206 0.03573 -3.10667 D3 0.00543 -0.00006 0.00097 -0.00466 -0.00367 0.00176 D4 -3.12039 0.00001 0.00312 -0.00295 0.00017 -3.12022 D5 1.22397 -0.00011 -0.00387 -0.00384 -0.00769 1.21627 D6 -0.88122 -0.00002 -0.00223 -0.00575 -0.00798 -0.88920 D7 -2.98031 0.00002 0.00261 0.00627 0.00887 -2.97144 D8 0.01162 -0.00021 -0.00243 0.00879 0.00640 0.01803 D9 3.06768 -0.00013 -0.00560 -0.02179 -0.02785 3.03984 D10 -0.01402 0.00023 0.00261 -0.01046 -0.00787 -0.02189 D11 -3.13980 0.00016 0.00499 -0.02145 -0.01636 3.12703 D12 -3.06118 0.00010 0.00530 0.02176 0.02676 -3.03442 D13 0.09622 0.00003 0.00767 0.01077 0.01826 0.11449 D14 -1.49138 -0.00001 0.08505 0.16007 0.24505 -1.24633 D15 2.65028 -0.00002 0.08870 0.16668 0.25535 2.90563 D16 0.61087 0.00000 0.08917 0.16590 0.25521 0.86608 D17 1.54643 0.00012 0.08176 0.12408 0.20575 1.75219 D18 -0.59510 0.00011 0.08542 0.13069 0.21605 -0.37904 D19 -2.63451 0.00013 0.08589 0.12991 0.21592 -2.41859 D20 -0.00605 0.00014 0.00159 -0.00476 -0.00326 -0.00930 D21 3.12837 0.00006 0.00078 -0.00376 -0.00299 3.12538 D22 -0.00191 -0.00001 -0.00012 -0.00116 -0.00120 -0.00311 D23 -3.13618 0.00007 0.00072 -0.00219 -0.00148 -3.13765 D24 0.00943 -0.00013 -0.00150 0.00687 0.00532 0.01475 D25 3.13440 -0.00006 -0.00410 0.01835 0.01418 -3.13462 D26 -0.00373 -0.00000 0.00074 -0.00672 -0.00599 -0.00972 D27 3.13765 0.00010 -0.01391 -0.02231 -0.03608 3.10156 D28 0.00813 -0.00004 0.00004 0.00304 0.00310 0.01123 D29 -3.14153 -0.00007 0.00204 0.01171 0.01374 -3.12778 D30 1.06215 -0.00004 0.08363 0.17304 0.25666 1.31881 D31 -3.10529 0.00016 0.08201 0.17444 0.25643 -2.84886 D32 -0.98435 0.00013 0.08087 0.16755 0.24839 -0.73597 D33 -3.10227 -0.00012 0.07515 0.15871 0.23387 -2.86840 D34 -0.98653 0.00008 0.07353 0.16011 0.23364 -0.75289 D35 1.13441 0.00005 0.07240 0.15322 0.22560 1.36001 D36 -1.01632 -0.00012 0.07200 0.15408 0.22613 -0.79019 D37 1.09942 0.00008 0.07039 0.15548 0.22590 1.32532 D38 -3.06283 0.00005 0.06925 0.14859 0.21786 -2.84497 D39 -1.00713 0.00006 0.01610 0.02955 0.04564 -0.96150 D40 1.13215 0.00001 0.01695 0.02959 0.04653 1.17868 D41 -3.09236 0.00003 0.01604 0.03052 0.04656 -3.04580 D42 -3.11655 0.00007 0.01566 0.02518 0.04085 -3.07571 D43 -0.97727 0.00002 0.01651 0.02523 0.04174 -0.93553 D44 1.08141 0.00004 0.01560 0.02616 0.04177 1.12318 D45 1.05293 -0.00008 0.01206 0.02231 0.03436 1.08730 D46 -3.09097 -0.00013 0.01291 0.02235 0.03526 -3.05571 D47 -1.03229 -0.00010 0.01200 0.02329 0.03529 -0.99701 D48 -0.01502 0.00007 0.01800 0.02660 0.04461 0.02960 D49 -3.12389 0.00005 0.01018 0.02363 0.03382 -3.09007 D50 2.06275 0.00001 0.02242 0.03475 0.05718 2.11993 D51 -1.04613 -0.00001 0.01460 0.03178 0.04639 -0.99974 D52 -2.11200 -0.00011 0.02205 0.03334 0.05536 -2.05664 D53 1.06231 -0.00013 0.01423 0.03036 0.04456 1.10687 D54 1.01944 0.00007 0.00647 0.00558 0.01204 1.03149 D55 3.11652 0.00008 0.00701 0.00596 0.01297 3.12949 D56 -1.07202 0.00009 0.00624 0.00925 0.01549 -1.05654 D57 -1.12159 -0.00011 0.01165 0.00853 0.02019 -1.10140 D58 0.97549 -0.00010 0.01219 0.00892 0.02112 0.99660 D59 3.07013 -0.00010 0.01143 0.01220 0.02363 3.09376 D60 3.09088 0.00001 0.00606 0.00099 0.00704 3.09792 D61 -1.09523 0.00001 0.00660 0.00137 0.00797 -1.08726 D62 0.99941 0.00002 0.00584 0.00466 0.01049 1.00990 D63 2.27741 -0.00002 -0.05497 -0.07886 -0.13383 2.14358 D64 -0.86395 -0.00013 -0.03904 -0.06195 -0.10099 -0.96494 D65 -1.85899 0.00008 -0.05759 -0.08160 -0.13921 -1.99820 D66 1.28283 -0.00003 -0.04166 -0.06469 -0.10637 1.17647 D67 0.22224 0.00001 -0.05282 -0.07513 -0.12794 0.09431 D68 -2.91912 -0.00010 -0.03689 -0.05822 -0.09509 -3.01421 D69 -0.00878 0.00007 -0.00079 0.00202 0.00120 -0.00758 D70 3.14150 0.00010 -0.00295 -0.00731 -0.01027 3.13122 D71 3.11536 -0.00001 -0.00317 0.00014 -0.00304 3.11232 D72 -0.01754 0.00002 -0.00533 -0.00919 -0.01452 -0.03206 D73 3.00891 0.00001 0.00275 0.00606 0.00881 3.01772 D74 -0.13349 -0.00002 0.00526 0.01227 0.01754 -0.11595 D75 -0.14181 -0.00002 0.00501 0.01586 0.02086 -0.12095 D76 2.99898 -0.00005 0.00753 0.02207 0.02959 3.02857 D77 3.13652 -0.00004 0.00284 0.00780 0.01064 -3.13602 D78 -0.01612 -0.00003 0.00303 0.00508 0.00811 -0.00801 D79 -0.00428 -0.00001 0.00036 0.00168 0.00204 -0.00224 D80 3.12626 -0.00000 0.00055 -0.00104 -0.00049 3.12577 D81 -3.13800 0.00005 -0.00336 -0.00870 -0.01205 3.13313 D82 -0.00246 0.00003 -0.00227 -0.00583 -0.00810 -0.01056 D83 0.00280 0.00001 -0.00091 -0.00265 -0.00356 -0.00075 D84 3.13835 -0.00000 0.00018 0.00022 0.00040 3.13875 D85 0.00279 -0.00001 0.00045 0.00057 0.00102 0.00381 D86 3.13901 0.00001 0.00014 -0.00116 -0.00103 3.13798 D87 -3.12788 -0.00002 0.00027 0.00327 0.00354 -3.12434 D88 0.00834 0.00000 -0.00005 0.00153 0.00149 0.00983 D89 3.14030 0.00003 -0.00032 -0.00237 -0.00269 3.13761 D90 0.00023 0.00002 -0.00073 -0.00190 -0.00263 -0.00240 D91 0.00404 0.00001 -0.00001 -0.00065 -0.00066 0.00338 D92 -3.13603 0.00000 -0.00041 -0.00019 -0.00060 -3.13663 D93 3.14144 -0.00002 -0.00022 0.00141 0.00119 -3.14055 D94 0.00150 -0.00001 -0.00047 -0.00062 -0.00109 0.00041 D95 -0.00168 -0.00001 0.00019 0.00095 0.00114 -0.00054 D96 3.14157 0.00000 -0.00007 -0.00108 -0.00115 3.14043 D97 0.00013 -0.00000 0.00064 0.00135 0.00199 0.00212 D98 -3.13537 0.00002 -0.00045 -0.00153 -0.00199 -3.13736 D99 3.14006 -0.00002 0.00089 0.00339 0.00428 -3.13884 D100 0.00456 0.00000 -0.00020 0.00051 0.00031 0.00486 D101 -3.11267 -0.00002 -0.01061 -0.00711 -0.01773 -3.13041 D102 0.02241 -0.00001 -0.00722 -0.01206 -0.01929 0.00312 D103 -0.00209 0.00000 -0.00319 -0.00437 -0.00756 -0.00965 D104 3.13299 0.00001 0.00020 -0.00932 -0.00911 3.12388 D105 -0.01019 0.00006 0.01790 0.00828 0.02616 0.01597 D106 3.11223 0.00001 0.01080 0.00740 0.01819 3.13042 D107 -3.12018 0.00006 0.01034 0.00538 0.01572 -3.10446 D108 0.00224 0.00000 0.00323 0.00451 0.00774 0.00999 D109 3.14052 0.00003 0.00170 -0.00019 0.00151 -3.14115 D110 0.00053 -0.00000 0.00024 0.00105 0.00129 0.00182 D111 0.00548 0.00001 -0.00172 0.00481 0.00310 0.00858 D112 -3.13451 -0.00002 -0.00317 0.00605 0.00287 -3.13164 D113 -3.13896 -0.00003 0.00138 0.00365 0.00503 -3.13393 D114 0.00018 -0.00003 -0.00122 0.00126 0.00004 0.00022 D115 0.00102 0.00000 0.00284 0.00241 0.00525 0.00628 D116 3.14016 0.00000 0.00024 0.00002 0.00026 3.14042 D117 -0.00092 0.00000 -0.00282 -0.00235 -0.00517 -0.00608 D118 3.13707 -0.00001 -0.00462 -0.00259 -0.00722 3.12985 D119 -3.14003 0.00000 -0.00018 0.00008 -0.00010 -3.14012 D120 -0.00204 -0.00001 -0.00198 -0.00017 -0.00215 -0.00419 D121 3.12196 -0.00005 -0.00724 -0.00205 -0.00930 3.11266 D122 -0.00074 -0.00000 -0.00021 -0.00114 -0.00135 -0.00209 D123 -0.01611 -0.00004 -0.00548 -0.00181 -0.00730 -0.02341 D124 -3.13881 0.00001 0.00156 -0.00091 0.00065 -3.13815 Item Value Threshold Converged? Maximum Force 0.000399 0.000002 NO RMS Force 0.000094 0.000001 NO Maximum Displacement 1.865219 0.000006 NO RMS Displacement 0.268168 0.000004 NO Predicted change in Energy=-1.404077D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.798420 8.292120 6.776495 2 9 0 -1.734481 10.951718 3.035633 3 9 0 2.422408 9.323478 -0.051475 4 8 0 1.237082 8.317447 4.482833 5 7 0 1.040057 11.345249 4.910309 6 7 0 2.375455 11.162371 5.068859 7 7 0 1.946063 13.147692 4.036136 8 7 0 -0.471734 7.238657 6.526109 9 7 0 3.434175 3.784399 12.100287 10 6 0 2.861595 12.274750 4.533579 11 6 0 0.810655 12.520112 4.282241 12 6 0 0.085474 10.314875 5.241486 13 6 0 0.109622 9.124723 4.244962 14 6 0 -1.205071 8.283462 4.410735 15 6 0 -1.175803 7.050162 3.511672 16 6 0 -1.381469 7.887426 5.846958 17 6 0 -2.092211 7.541059 8.145525 18 6 0 -0.850388 7.037492 7.836184 19 6 0 2.712947 4.344972 11.371138 20 6 0 0.055309 6.341020 8.751837 21 6 0 -0.226214 6.245413 10.123541 22 6 0 0.637275 5.591482 10.984054 23 6 0 1.818063 5.015266 10.488260 24 6 0 2.110364 5.106152 9.119352 25 6 0 1.237002 5.760125 8.266538 26 6 0 0.224431 9.627177 2.816649 27 6 0 1.291009 9.235851 2.006440 28 6 0 1.385371 9.716269 0.708587 29 6 0 0.450526 10.587356 0.167991 30 6 0 -0.611897 10.992580 0.968566 31 6 0 -0.701561 10.510097 2.263502 32 1 0 3.926041 12.462624 4.508967 33 1 0 -0.188462 12.858997 4.042355 34 1 0 1.087258 7.872484 5.333931 35 1 0 -2.046173 8.922722 4.121117 36 1 0 -2.627724 7.495427 9.082840 37 1 0 -1.126533 6.699031 10.527008 38 1 0 0.411995 5.526098 12.043274 39 1 0 3.023034 4.662139 8.735697 40 1 0 1.459986 5.827627 7.207334 41 1 0 2.043439 8.564242 2.399742 42 1 0 0.560640 10.940983 -0.850627 43 1 0 -1.367271 11.680048 0.605115 44 1 0 -0.901179 10.783956 5.258386 45 1 0 0.307164 9.942754 6.245281 46 1 0 -0.316371 6.423266 3.758042 47 1 0 -2.084882 6.457291 3.635128 48 1 0 -1.095957 7.342366 2.461388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.711632 0.000000 3 F 8.656901 5.427811 0.000000 4 O 4.641854 4.226577 4.793438 0.000000 5 N 5.247681 3.371547 5.533331 3.064171 0.000000 6 N 6.158194 4.590202 5.440731 3.119762 1.357156 7 N 7.320947 4.401103 5.617836 4.902394 2.198596 8 N 2.566310 5.250216 7.482456 2.873815 4.664807 9 N 9.354548 12.659124 13.392923 9.132434 10.704861 10 C 7.275149 5.011803 5.470431 4.278068 2.079399 11 C 6.092836 3.239075 5.621148 4.229004 1.351812 12 C 3.842478 2.929777 5.870227 2.427236 1.443114 13 C 3.944439 2.863757 4.883426 1.406927 2.497826 14 C 2.852307 3.048077 5.843934 2.443453 3.829454 15 C 3.851548 3.969996 5.550775 2.893298 5.031301 16 C 1.742288 4.173493 7.164024 2.983716 4.324076 17 C 1.713788 6.153988 9.526259 5.010218 5.894879 18 C 2.547913 6.256842 8.840367 4.152201 5.539973 19 C 8.189377 11.528631 12.463789 8.087489 9.671854 20 C 3.981525 7.558893 9.591481 4.850489 6.385090 21 C 4.691266 8.640753 10.955393 6.184832 7.401998 22 C 6.066382 9.875968 11.785474 7.075063 8.376064 23 C 6.769556 10.168760 11.402278 6.878015 8.472752 24 C 6.303613 9.271737 10.098875 5.707219 7.601838 25 C 4.991579 7.946364 9.126446 4.566871 6.518947 26 C 5.157556 2.374805 3.626220 2.348835 2.828503 27 C 6.353541 3.627262 2.350055 2.641760 3.597914 28 C 7.506785 4.083498 1.344405 4.027856 4.519655 29 C 7.713371 3.623588 2.352418 4.938524 4.838546 30 C 6.767969 2.352580 3.610179 4.788020 4.288433 31 C 5.448243 1.363136 4.065263 3.673075 3.276629 32 H 8.231231 6.041114 5.736967 4.941020 3.120658 33 H 5.928219 2.653559 6.006328 4.780364 2.134018 34 H 4.166003 4.767186 5.735034 0.972012 3.498826 35 H 2.831002 2.322122 6.126936 3.358118 4.002034 36 H 2.446034 7.022289 10.596288 6.064033 6.758976 37 H 4.404485 8.635719 11.462418 6.688647 7.604523 38 H 6.759927 10.732302 12.835296 8.101399 9.226927 39 H 7.134743 9.730543 9.965100 5.885384 7.951714 40 H 4.938965 7.339211 8.114033 3.697539 5.991396 41 H 6.532505 4.514098 2.593940 2.247307 3.878624 42 H 8.744870 4.513393 2.592517 5.982166 5.794967 43 H 7.184162 2.563733 4.510676 5.755557 4.943886 44 H 3.480435 2.379740 6.432251 3.355191 2.050513 45 H 3.556886 3.935500 6.671349 2.571496 2.070332 46 H 4.331771 4.799978 5.515847 2.554694 5.233884 47 H 3.707279 4.547752 6.490126 3.900542 5.939988 48 H 4.735036 3.710107 4.755857 3.237297 5.155855 6 7 8 9 10 6 N 0.000000 7 N 2.278683 0.000000 8 N 5.062173 6.852912 0.000000 9 N 10.246772 12.446537 7.632790 0.000000 10 C 1.326741 1.359293 6.359519 11.387229 0.000000 11 C 2.216039 1.320445 5.879901 12.013217 2.080799 12 C 2.447869 3.597153 3.379919 10.045102 3.471179 13 C 3.156710 4.427235 3.016430 10.063690 4.192771 14 C 4.641273 5.807814 2.470669 10.044570 5.699407 15 C 5.652126 6.870297 3.101302 10.280147 6.681406 16 C 5.044321 6.482433 1.307580 8.895470 6.243169 17 C 6.522256 8.039221 2.310823 7.764894 7.745591 18 C 5.922734 7.719783 1.378457 6.864596 7.219064 19 C 9.290293 11.483826 6.479962 1.168790 10.471661 20 C 6.495601 8.493737 2.457110 5.400479 7.802441 21 C 7.516314 9.456043 3.740098 4.833483 8.782662 22 C 8.309368 10.348082 4.880200 3.512005 9.551036 23 C 8.213860 10.381842 5.087758 2.593354 9.447079 24 C 7.290717 9.514854 4.235530 3.519301 8.542977 25 C 6.380085 8.542553 2.852179 4.840320 7.682098 26 C 3.472201 4.104289 4.466516 11.429193 4.112435 27 C 3.777024 4.455475 5.246280 11.670357 4.253007 28 C 4.699303 4.812652 6.590217 13.005980 4.832766 29 C 5.296650 4.873858 7.244999 14.055678 5.264875 30 C 5.075973 4.538463 6.708045 13.865201 5.139885 31 C 4.214679 4.136309 5.378193 12.613551 4.578573 32 H 2.099632 2.147836 7.120331 11.540436 1.081179 33 H 3.241284 2.153968 6.151220 12.664995 3.144120 34 H 3.543032 5.499968 2.062396 8.246456 4.813396 35 H 5.046290 5.813393 3.331505 10.959186 5.957550 36 H 7.388526 8.850811 3.354266 7.721615 8.583142 37 H 7.872529 9.651814 4.089884 5.636519 9.105768 38 H 9.179609 11.160481 5.844052 3.488601 10.389435 39 H 7.491200 9.759629 4.871768 3.501419 8.696879 40 H 5.819850 7.992254 2.487291 5.658021 7.118909 41 H 3.739612 4.867780 5.011005 10.903285 4.357810 42 H 6.195392 5.537996 8.318007 15.073157 6.005247 43 H 5.848162 4.990397 7.455610 14.749039 5.802569 44 H 3.303854 3.897169 3.789550 10.705172 4.111724 45 H 2.673811 4.223499 2.828018 9.054537 3.859177 46 H 5.605648 7.100271 2.889843 9.519625 6.703789 47 H 6.639877 7.821175 3.401551 10.452907 7.688802 48 H 5.782910 6.740588 4.113680 11.228962 6.654668 11 12 13 14 15 11 C 0.000000 12 C 2.511794 0.000000 13 C 3.467205 1.552452 0.000000 14 C 4.693492 2.546035 1.569592 0.000000 15 C 5.870276 3.904027 2.548299 1.526499 0.000000 16 C 5.358687 2.900177 2.514089 1.500232 2.489352 17 C 6.938485 4.568349 4.750837 3.909838 4.749040 18 C 6.741565 4.283636 4.263218 3.662231 4.336757 19 C 10.986541 8.950754 8.966923 8.905603 9.176690 20 C 7.663486 5.302358 5.297535 4.920041 5.429351 21 C 8.635261 6.363343 6.554457 6.143936 6.728013 22 C 9.641072 7.456005 7.627422 7.338222 7.826333 23 C 9.790417 7.656132 7.667149 7.533708 7.859823 24 C 8.947273 6.802119 6.626580 6.577118 6.784110 25 C 7.858360 5.587728 5.363262 5.215186 5.485852 26 C 3.295556 2.524296 1.518459 2.527876 3.014086 27 C 4.024472 3.617061 2.533575 3.594176 3.623275 28 C 4.578519 4.753445 3.805707 4.740172 4.639506 29 C 4.559857 5.093905 4.344790 5.103902 5.131948 30 C 3.916306 4.382175 3.839824 4.420374 4.725255 31 C 3.225254 3.086410 2.550189 3.134013 3.708636 32 H 3.124154 4.460870 5.077041 6.618411 7.504542 33 H 1.081954 2.825865 3.751628 4.701566 5.915998 34 H 4.773155 2.641476 1.926066 2.505188 3.019650 35 H 4.596590 2.781589 2.168777 1.095438 2.153009 36 H 7.753429 5.483314 5.792472 4.947070 5.774448 37 H 8.754131 6.517671 6.846617 6.318654 7.024291 38 H 10.455085 8.324862 8.593905 8.274878 8.810909 39 H 9.299227 7.265823 6.969169 7.049549 7.115007 40 H 7.332609 5.088147 4.633570 4.577622 4.701052 41 H 4.551095 3.869606 2.731048 3.830894 3.727243 42 H 5.376103 6.142608 5.428374 6.153218 6.097817 43 H 4.355494 5.046792 4.686084 5.103514 5.469970 44 H 2.626304 1.092614 2.191301 2.657693 4.131300 45 H 3.278689 1.093263 2.170132 2.899252 4.247222 46 H 6.222259 4.184102 2.777846 2.162435 1.091934 47 H 6.749866 4.708693 3.507554 2.170376 1.092320 48 H 5.810313 4.237988 2.794879 2.167377 1.093094 16 17 18 19 20 16 C 0.000000 17 C 2.430748 0.000000 18 C 2.227432 1.375280 0.000000 19 C 7.734972 6.611285 5.695869 0.000000 20 C 3.590825 2.533682 1.464165 4.231783 0.000000 21 C 4.724403 3.012173 2.499797 3.715755 1.403555 22 C 5.977996 4.394108 3.770036 2.451946 2.425548 23 C 6.326768 5.211360 4.271245 1.424635 2.807150 24 C 5.535065 4.953660 3.760671 2.452150 2.425535 25 C 4.151646 3.777568 2.484767 3.717474 1.403336 26 C 3.845571 6.173786 5.749559 10.357301 6.786301 27 C 4.869288 7.211579 6.588192 10.660214 7.443613 28 C 6.115793 8.493125 7.935811 12.012630 8.823561 29 C 6.549541 8.909910 8.549567 13.022919 9.584883 30 C 5.833775 8.100190 7.928668 12.785100 9.091836 31 C 4.492420 6.734040 6.567794 11.515931 7.749358 32 H 7.133885 8.582873 7.957179 10.698470 8.393959 33 H 5.421843 6.981457 6.980058 11.602494 8.045040 34 H 2.521514 4.257221 3.273064 7.178723 3.884891 35 H 2.119481 4.255230 4.334250 9.806520 5.703068 36 H 3.489663 1.080470 2.218734 6.609421 2.939538 37 H 4.835302 2.704257 2.726050 4.582112 2.162442 38 H 6.869259 5.052085 4.645162 2.672303 3.409528 39 H 6.176320 5.899339 4.631935 2.672508 3.409735 40 H 3.763942 4.053906 2.682733 4.594066 2.149926 41 H 4.906258 7.152938 6.345084 9.936620 7.017441 42 H 7.612729 9.976365 9.627508 14.053872 10.659377 43 H 6.470016 8.632182 8.608650 13.651329 9.843680 44 H 2.994492 4.502279 4.547924 9.585831 5.732255 45 H 2.689705 3.890510 3.508767 7.962246 4.395309 46 H 2.764374 4.863443 4.158568 8.453123 5.008282 47 H 2.726219 4.638781 4.416954 9.344887 5.547490 48 H 3.441031 5.774203 5.389034 10.142769 6.472855 21 22 23 24 25 21 C 0.000000 22 C 1.383373 0.000000 23 C 2.413576 1.404315 0.000000 24 C 2.786738 2.425418 1.402715 0.000000 25 C 2.413496 2.788011 2.414228 1.384823 0.000000 26 C 8.064123 9.119417 9.091919 7.982510 6.758748 27 C 8.782483 9.711145 9.488540 8.265547 7.160476 28 C 10.162943 11.097690 10.859496 9.618719 8.532040 29 C 10.882253 11.915572 11.807891 10.626642 9.460823 30 C 10.319783 11.447370 11.500329 10.416144 9.168282 31 C 8.955094 10.101152 10.207268 9.171272 7.896626 32 H 9.349779 9.997766 9.780524 8.869612 8.140870 33 H 8.984529 10.083938 10.348911 9.548147 8.382700 34 H 5.226177 6.109774 5.938424 4.798828 3.617273 35 H 6.819775 8.086900 8.410770 7.538260 6.161637 36 H 2.900491 4.230820 5.281234 5.306548 4.314363 37 H 1.085877 2.132269 3.392228 3.872501 3.402582 38 H 2.147114 1.084884 2.157788 3.407365 3.872872 39 H 3.871753 3.407438 2.155951 1.085036 2.148393 40 H 3.394419 3.872497 3.398915 2.144605 1.084524 41 H 8.377670 9.192660 8.835731 7.557514 6.552305 42 H 11.962436 12.987790 12.855566 11.655358 10.508161 43 H 11.019878 12.198820 12.338648 11.304968 10.026222 44 H 6.687577 7.881110 8.247645 7.497594 6.233753 45 H 5.384768 6.441934 6.675764 5.908006 4.737559 46 H 6.368621 7.335976 7.199590 6.030545 4.814484 47 H 6.752706 7.884572 8.017346 7.035793 5.742030 48 H 7.788989 8.871613 8.850852 7.720727 6.453367 26 27 28 29 30 26 C 0.000000 27 C 1.395408 0.000000 28 C 2.408245 1.387130 0.000000 29 C 2.826385 2.431640 1.387433 0.000000 30 C 2.445236 2.790042 2.384458 1.390637 0.000000 31 C 1.393908 2.379100 2.720883 2.392580 1.384806 32 H 4.960405 4.859845 5.332951 5.868553 5.940400 33 H 3.481020 4.411459 4.844347 4.536448 3.620910 34 H 3.187495 3.601733 4.988208 5.870511 5.628369 35 H 2.711740 3.963167 4.904138 4.963035 4.034852 36 H 7.207239 8.274115 9.548046 9.925230 9.062840 37 H 8.357558 9.213037 10.574251 11.176557 10.491103 38 H 10.098744 10.736525 12.123536 12.908918 12.392737 39 H 8.216989 8.318753 9.626041 10.729938 10.659058 40 H 5.936437 6.220437 7.573692 8.557241 8.360123 41 H 2.147657 1.082541 2.149471 3.407503 3.872454 42 H 3.909992 3.406427 2.147383 1.083863 2.164941 43 H 3.411551 3.873534 3.382924 2.165512 1.084112 44 H 2.926980 4.216333 5.202781 5.270472 4.304621 45 H 3.444118 4.408563 5.645246 6.113061 5.458070 46 H 3.382859 3.682719 4.799893 5.551239 5.361637 47 H 4.006371 4.665797 5.588223 5.958756 5.463431 48 H 2.662705 3.080564 3.855479 4.263947 3.973273 31 32 33 34 35 31 C 0.000000 32 H 5.501743 0.000000 33 H 2.990806 4.159804 0.000000 34 H 4.425428 5.459729 5.306689 0.000000 35 H 2.788991 6.953321 4.353338 3.520271 0.000000 36 H 7.700760 9.409845 7.753991 5.291274 5.195582 37 H 9.109905 9.744964 8.993103 5.765927 6.842952 38 H 11.032869 10.827266 10.869530 7.139803 8.963271 39 H 9.484752 8.917860 9.976455 5.062168 8.071169 40 H 7.144178 7.575342 7.885090 2.798214 5.603348 41 H 3.367482 4.815642 5.111211 3.162637 4.451580 42 H 3.387715 6.508960 5.308597 6.923999 5.965491 43 H 2.135932 6.623567 3.820227 6.548585 4.519516 44 H 3.013997 5.165424 2.508484 3.526508 2.463450 45 H 4.146561 4.739283 3.688225 2.392723 3.330275 46 H 4.368548 7.418612 6.443278 2.560045 3.061261 47 H 4.496684 8.541593 6.689102 3.866675 2.513172 48 H 3.198316 7.458558 5.810011 3.646773 2.480955 36 37 38 39 40 36 H 0.000000 37 H 2.230122 0.000000 38 H 4.677854 2.458028 0.000000 39 H 6.330805 4.957482 4.301629 0.000000 40 H 4.796713 4.297635 4.957371 2.477372 0.000000 41 H 8.223498 8.920773 10.241564 7.505354 5.562591 42 H 10.986869 12.259335 13.985555 11.721129 9.585717 43 H 9.537904 11.104614 13.109858 11.603111 9.264638 44 H 5.331213 6.670516 8.683560 8.060259 5.825693 45 H 4.759697 5.559714 7.289346 6.439178 4.380504 46 H 5.902995 6.822852 8.365434 6.247418 3.925282 47 H 5.572250 6.962391 8.820342 7.438359 5.071806 48 H 6.798041 8.091294 9.868398 7.969733 5.599221 41 42 43 44 45 41 H 0.000000 42 H 4.290977 0.000000 43 H 4.955994 2.526310 0.000000 44 H 4.665806 6.283439 4.761634 0.000000 45 H 4.438819 7.170259 6.134606 1.772477 0.000000 46 H 3.463735 6.512968 6.219253 4.648511 4.354532 47 H 4.796712 6.871992 6.080554 4.770340 4.968222 48 H 3.369360 5.163701 4.725976 4.439108 4.800897 46 47 48 46 H 0.000000 47 H 1.773103 0.000000 48 H 1.770257 1.771721 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2471035 0.0684056 0.0646246 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.6107059592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.68D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-14990.chk" B after Tr= -0.101986 0.022958 -0.009131 Rot= 0.999994 0.000091 0.000412 0.003456 Ang= 0.40 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1383. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 944 673. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3034 1690. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28460313 A.U. after 15 cycles NFock= 15 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 -0.000272373 0.000016911 0.000504778 2 9 0.000500628 -0.000517536 -0.000353381 3 9 0.001517496 -0.000659268 -0.001006020 4 8 0.001320844 -0.000341090 0.000857985 5 7 -0.000843812 0.001906572 -0.001177565 6 7 0.000377152 0.000962148 0.001004917 7 7 0.001387296 0.000021621 -0.000563931 8 7 0.001163756 0.001158193 -0.000380897 9 7 0.000810247 0.000137333 0.000233318 10 6 0.001208249 0.000135398 -0.000168693 11 6 -0.001687998 -0.001768727 0.001149216 12 6 -0.001052618 -0.001372610 -0.000167388 13 6 -0.002003901 -0.000058120 -0.001084608 14 6 0.000106824 0.000591081 0.000213196 15 6 -0.000229920 -0.000165217 0.000078929 16 6 0.001087014 -0.000456184 -0.000197275 17 6 -0.000494632 -0.000063250 -0.000372378 18 6 -0.000021632 0.000012031 -0.000119587 19 6 -0.001540186 -0.000329512 -0.000355396 20 6 0.000024085 0.000079681 -0.000301604 21 6 -0.000403172 0.000199708 0.000297985 22 6 0.000129333 -0.000033892 0.000665084 23 6 0.000216804 0.000338163 -0.000168967 24 6 0.000669314 -0.000258394 -0.000243085 25 6 -0.000131070 0.000071590 -0.000088557 26 6 0.000352729 0.000059686 -0.000126785 27 6 0.000070090 -0.000029658 -0.000325876 28 6 -0.002070927 0.000907790 0.001356706 29 6 0.000507346 -0.000250925 -0.000236535 30 6 -0.000308305 0.000064612 0.000184992 31 6 -0.000736061 0.000737272 0.000133861 32 1 0.000204081 0.000024284 0.000041435 33 1 0.000274565 0.000292996 0.000168361 34 1 -0.000487923 -0.000641720 0.000359035 35 1 0.000457419 -0.000178810 0.000544077 36 1 -0.000100374 0.000059858 -0.000033689 37 1 0.000160329 -0.000197532 0.000077871 38 1 -0.000144704 0.000086406 -0.000100600 39 1 -0.000152429 0.000029638 -0.000180459 40 1 0.000155241 -0.000130934 -0.000005539 41 1 -0.000013767 -0.000146372 -0.000254354 42 1 -0.000169158 0.000087108 0.000052823 43 1 0.000165077 -0.000003946 -0.000122474 44 1 0.000235767 -0.000053959 -0.000021396 45 1 -0.000148682 -0.000076045 0.000119870 46 1 0.000035034 -0.000274464 0.000011640 47 1 0.000019962 0.000106091 0.000044021 48 1 -0.000143038 -0.000078006 0.000056938 ------------------------------------------------------------------- Cartesian Forces: Max 0.002070927 RMS 0.000620941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002066398 RMS 0.000450461 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 13 14 15 16 DE= 3.29D-04 DEPred=-1.40D-04 R=-2.34D+00 Trust test=-2.34D+00 RLast= 9.79D-01 DXMaxT set to 1.06D-01 ITU= -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00018 0.00162 0.00373 0.00506 0.00674 Eigenvalues --- 0.00923 0.00950 0.01155 0.01293 0.01479 Eigenvalues --- 0.01681 0.01813 0.01865 0.01891 0.01969 Eigenvalues --- 0.02049 0.02063 0.02125 0.02133 0.02151 Eigenvalues --- 0.02175 0.02180 0.02184 0.02209 0.02218 Eigenvalues --- 0.02227 0.02230 0.02238 0.02250 0.02255 Eigenvalues --- 0.02270 0.02341 0.02427 0.02493 0.02650 Eigenvalues --- 0.02799 0.03600 0.04334 0.04671 0.04795 Eigenvalues --- 0.05369 0.05470 0.05568 0.05622 0.05883 Eigenvalues --- 0.06088 0.07343 0.07858 0.09612 0.12600 Eigenvalues --- 0.13793 0.15719 0.15963 0.15985 0.15994 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16011 0.16072 0.16276 0.16858 Eigenvalues --- 0.18196 0.19101 0.19455 0.22016 0.22282 Eigenvalues --- 0.22736 0.22846 0.23123 0.23506 0.23671 Eigenvalues --- 0.23884 0.24148 0.24569 0.24865 0.24969 Eigenvalues --- 0.24994 0.25002 0.25180 0.25639 0.26352 Eigenvalues --- 0.27750 0.28571 0.29491 0.30063 0.30249 Eigenvalues --- 0.31441 0.33446 0.33798 0.34237 0.34450 Eigenvalues --- 0.34524 0.34549 0.34779 0.35130 0.35341 Eigenvalues --- 0.35368 0.35411 0.35454 0.35498 0.35551 Eigenvalues --- 0.35670 0.35806 0.35942 0.36419 0.37626 Eigenvalues --- 0.38200 0.39599 0.41412 0.41577 0.42267 Eigenvalues --- 0.42724 0.43609 0.44728 0.45200 0.45915 Eigenvalues --- 0.46673 0.46714 0.46976 0.47115 0.47418 Eigenvalues --- 0.47661 0.48183 0.48475 0.50926 0.51829 Eigenvalues --- 0.52671 0.53495 0.54508 0.57782 0.59762 Eigenvalues --- 0.63079 0.69887 1.22203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.18101678D-03. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.40686 0.59314 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.15155804 RMS(Int)= 0.00860864 Iteration 2 RMS(Cart)= 0.01630683 RMS(Int)= 0.00008108 Iteration 3 RMS(Cart)= 0.00019693 RMS(Int)= 0.00001373 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29245 0.00037 0.00139 0.00000 0.00139 3.29384 R2 3.23859 -0.00064 -0.00130 0.00000 -0.00130 3.23729 R3 2.57595 -0.00075 -0.00333 0.00000 -0.00333 2.57262 R4 2.54056 0.00193 0.00285 0.00000 0.00285 2.54341 R5 2.65871 0.00144 0.00227 0.00000 0.00227 2.66097 R6 1.83684 0.00068 0.00183 0.00000 0.00183 1.83866 R7 2.56465 0.00129 0.00189 0.00000 0.00188 2.56654 R8 2.55455 -0.00114 -0.00229 0.00000 -0.00230 2.55226 R9 2.72709 0.00163 0.00361 0.00000 0.00361 2.73070 R10 2.50718 -0.00003 -0.00066 0.00000 -0.00065 2.50653 R11 2.56869 -0.00006 0.00011 0.00000 0.00012 2.56881 R12 2.49528 0.00207 0.00261 0.00000 0.00261 2.49789 R13 2.47097 -0.00037 -0.00077 0.00000 -0.00077 2.47020 R14 2.60491 0.00011 0.00062 0.00000 0.00062 2.60552 R15 2.20869 0.00058 0.00037 0.00000 0.00037 2.20906 R16 2.04313 0.00021 0.00021 0.00000 0.00021 2.04334 R17 2.04460 -0.00020 0.00004 0.00000 0.00004 2.04464 R18 2.93371 0.00030 -0.00234 0.00000 -0.00234 2.93137 R19 2.06474 -0.00024 -0.00039 0.00000 -0.00039 2.06435 R20 2.06597 0.00011 -0.00094 0.00000 -0.00094 2.06503 R21 2.96610 -0.00153 -0.00639 0.00000 -0.00639 2.95971 R22 2.86947 0.00072 0.00162 0.00000 0.00162 2.87109 R23 2.88467 0.00021 0.00192 0.00000 0.00192 2.88659 R24 2.83503 -0.00106 -0.00015 0.00000 -0.00015 2.83487 R25 2.07008 -0.00060 -0.00139 0.00000 -0.00139 2.06869 R26 2.06346 0.00019 0.00061 0.00000 0.00061 2.06407 R27 2.06419 -0.00007 -0.00007 0.00000 -0.00007 2.06411 R28 2.06565 -0.00009 -0.00001 0.00000 -0.00001 2.06564 R29 2.59890 0.00034 -0.00004 0.00000 -0.00004 2.59887 R30 2.04179 0.00002 0.00000 0.00000 0.00000 2.04180 R31 2.76687 -0.00023 -0.00050 0.00000 -0.00050 2.76638 R32 2.69217 -0.00044 -0.00074 0.00000 -0.00074 2.69143 R33 2.65234 0.00046 0.00072 0.00000 0.00072 2.65305 R34 2.65192 0.00019 0.00027 0.00000 0.00027 2.65219 R35 2.61420 -0.00001 0.00003 0.00000 0.00003 2.61422 R36 2.05201 -0.00019 -0.00039 0.00000 -0.00039 2.05162 R37 2.65377 0.00018 0.00024 0.00000 0.00024 2.65401 R38 2.05013 -0.00008 -0.00018 0.00000 -0.00018 2.04995 R39 2.65075 0.00032 0.00045 0.00000 0.00045 2.65120 R40 2.61694 -0.00007 0.00005 0.00000 0.00005 2.61698 R41 2.05042 -0.00008 -0.00020 0.00000 -0.00020 2.05022 R42 2.04945 0.00003 -0.00001 0.00000 -0.00001 2.04944 R43 2.63694 0.00011 0.00054 0.00000 0.00054 2.63748 R44 2.63410 0.00047 0.00205 0.00000 0.00205 2.63615 R45 2.62130 -0.00016 -0.00054 0.00000 -0.00054 2.62075 R46 2.04571 -0.00001 -0.00000 0.00000 -0.00000 2.04570 R47 2.62187 -0.00024 -0.00070 0.00000 -0.00070 2.62117 R48 2.62792 0.00003 0.00013 0.00000 0.00013 2.62805 R49 2.04820 -0.00004 -0.00012 0.00000 -0.00012 2.04808 R50 2.61690 -0.00003 0.00066 0.00000 0.00066 2.61756 R51 2.04867 -0.00008 -0.00015 0.00000 -0.00015 2.04853 A1 1.56006 -0.00025 -0.00021 0.00000 -0.00022 1.55984 A2 1.86208 -0.00030 -0.00235 0.00000 -0.00235 1.85973 A3 1.91598 -0.00037 -0.00090 0.00000 -0.00087 1.91511 A4 2.12686 -0.00056 -0.00868 0.00000 -0.00861 2.11825 A5 2.23306 0.00095 0.01164 0.00000 0.01169 2.24475 A6 1.77259 0.00099 0.00184 0.00000 0.00183 1.77442 A7 1.77799 0.00055 0.00073 0.00000 0.00073 1.77873 A8 1.95511 -0.00071 -0.00042 0.00000 -0.00043 1.95467 A9 2.02561 -0.00096 -0.00170 0.00000 -0.00169 2.02392 A10 2.11253 0.00044 0.00086 0.00000 0.00086 2.11339 A11 2.14502 0.00051 0.00083 0.00000 0.00083 2.14585 A12 1.93237 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A31 1.90761 -0.00030 -0.00170 0.00000 -0.00169 1.90592 A32 1.89323 0.00037 -0.00340 0.00000 -0.00339 1.88985 A33 1.92415 0.00027 0.00026 0.00000 0.00026 1.92441 A34 1.93477 -0.00024 -0.00083 0.00000 -0.00083 1.93394 A35 1.92979 0.00009 0.00099 0.00000 0.00099 1.93078 A36 1.89434 -0.00006 -0.00015 0.00000 -0.00015 1.89419 A37 1.88890 -0.00005 0.00099 0.00000 0.00100 1.88990 A38 1.89070 -0.00002 -0.00128 0.00000 -0.00128 1.88943 A39 1.98664 0.00060 0.00016 0.00000 0.00018 1.98682 A40 2.14726 -0.00027 -0.00566 0.00000 -0.00562 2.14163 A41 2.14887 -0.00034 0.00575 0.00000 0.00579 2.15466 A42 1.93144 0.00003 0.00038 0.00000 0.00038 1.93182 A43 2.10280 -0.00014 -0.00018 0.00000 -0.00018 2.10263 A44 2.24875 0.00011 -0.00016 0.00000 -0.00016 2.24858 A45 1.99147 0.00033 0.00011 0.00000 0.00011 1.99158 A46 2.08731 -0.00021 0.00067 0.00000 0.00068 2.08799 A47 2.20440 -0.00012 -0.00080 0.00000 -0.00079 2.20361 A48 2.11708 0.00002 -0.00087 0.00000 -0.00086 2.11621 A49 2.09614 -0.00020 0.00047 0.00000 0.00047 2.09661 A50 2.06994 0.00019 0.00042 0.00000 0.00042 2.07036 A51 2.11172 -0.00012 -0.00023 0.00000 -0.00023 2.11149 A52 2.09552 0.00024 0.00064 0.00000 0.00064 2.09616 A53 2.07587 -0.00012 -0.00040 0.00000 -0.00040 2.07547 A54 2.09346 -0.00022 -0.00066 0.00000 -0.00066 2.09280 A55 2.10157 -0.00008 -0.00056 0.00000 -0.00056 2.10101 A56 2.08814 0.00030 0.00122 0.00000 0.00122 2.08936 A57 2.09720 -0.00031 -0.00064 0.00000 -0.00064 2.09656 A58 2.09946 -0.00013 -0.00066 0.00000 -0.00066 2.09879 A59 2.08653 0.00044 0.00131 0.00000 0.00131 2.08783 A60 2.09459 -0.00030 -0.00100 0.00000 -0.00100 2.09358 A61 2.08729 0.00037 0.00165 0.00000 0.00165 2.08893 A62 2.10131 -0.00007 -0.00064 0.00000 -0.00064 2.10067 A63 2.11014 0.00001 0.00017 0.00000 0.00017 2.11031 A64 2.07729 0.00019 0.00174 0.00000 0.00174 2.07903 A65 2.09575 -0.00021 -0.00191 0.00000 -0.00191 2.09384 A66 2.10732 0.00102 -0.00141 0.00000 -0.00141 2.10591 A67 2.13251 -0.00079 0.00190 0.00000 0.00191 2.13442 A68 2.04316 -0.00022 -0.00064 0.00000 -0.00063 2.04252 A69 2.09223 -0.00013 0.00046 0.00000 0.00046 2.09269 A70 2.08783 0.00028 0.00080 0.00000 0.00080 2.08863 A71 2.10310 -0.00015 -0.00126 0.00000 -0.00126 2.10184 A72 2.07174 -0.00036 -0.00101 0.00000 -0.00101 2.07072 A73 2.07476 -0.00004 0.00013 0.00000 0.00013 2.07488 A74 2.13669 0.00040 0.00089 0.00000 0.00089 2.13758 A75 2.06395 -0.00010 -0.00092 0.00000 -0.00091 2.06304 A76 2.09737 0.00025 0.00169 0.00000 0.00169 2.09906 A77 2.12184 -0.00015 -0.00076 0.00000 -0.00076 2.12108 A78 2.07861 -0.00010 0.00122 0.00000 0.00122 2.07983 A79 2.12245 -0.00014 -0.00128 0.00000 -0.00128 2.12117 A80 2.08211 0.00024 0.00007 0.00000 0.00007 2.08217 A81 2.07580 -0.00032 0.00235 0.00000 0.00235 2.07816 A82 2.05541 0.00016 -0.00128 0.00000 -0.00128 2.05413 A83 2.15167 0.00016 -0.00098 0.00000 -0.00098 2.15069 A84 3.13349 0.00065 0.00649 0.00000 0.00649 3.13998 A85 3.15711 -0.00099 -0.00670 0.00000 -0.00670 3.15042 D1 0.00464 -0.00034 -0.00336 0.00000 -0.00336 0.00129 D2 -3.10667 -0.00034 -0.02119 0.00000 -0.02124 -3.12791 D3 0.00176 0.00016 0.00218 0.00000 0.00217 0.00394 D4 -3.12022 0.00019 -0.00010 0.00000 -0.00010 -3.12032 D5 1.21627 -0.00021 0.00456 0.00000 0.00456 1.22083 D6 -0.88920 0.00098 0.00473 0.00000 0.00473 -0.88446 D7 -2.97144 0.00017 -0.00526 0.00000 -0.00526 -2.97670 D8 0.01803 -0.00039 -0.00380 0.00000 -0.00381 0.01422 D9 3.03984 -0.00007 0.01652 0.00000 0.01663 3.05647 D10 -0.02189 0.00050 0.00467 0.00000 0.00467 -0.01722 D11 3.12703 0.00029 0.00970 0.00000 0.00968 3.13670 D12 -3.03442 0.00029 -0.01587 0.00000 -0.01580 -3.05022 D13 0.11449 0.00008 -0.01083 0.00000 -0.01079 0.10370 D14 -1.24633 -0.00054 -0.14535 0.00000 -0.14533 -1.39166 D15 2.90563 -0.00055 -0.15146 0.00000 -0.15145 2.75418 D16 0.86608 -0.00028 -0.15138 0.00000 -0.15142 0.71466 D17 1.75219 -0.00028 -0.12204 0.00000 -0.12202 1.63017 D18 -0.37904 -0.00029 -0.12815 0.00000 -0.12813 -0.50718 D19 -2.41859 -0.00002 -0.12807 0.00000 -0.12810 -2.54669 D20 -0.00930 0.00020 0.00193 0.00000 0.00195 -0.00735 D21 3.12538 0.00011 0.00177 0.00000 0.00177 3.12715 D22 -0.00311 0.00008 0.00071 0.00000 0.00069 -0.00242 D23 -3.13765 0.00017 0.00087 0.00000 0.00088 -3.13677 D24 0.01475 -0.00033 -0.00316 0.00000 -0.00314 0.01161 D25 -3.13462 -0.00010 -0.00841 0.00000 -0.00839 3.14018 D26 -0.00972 0.00042 0.00355 0.00000 0.00356 -0.00616 D27 3.10156 0.00043 0.02140 0.00000 0.02136 3.12293 D28 0.01123 -0.00030 -0.00184 0.00000 -0.00184 0.00938 D29 -3.12778 -0.00047 -0.00815 0.00000 -0.00815 -3.13594 D30 1.31881 0.00007 -0.15224 0.00000 -0.15224 1.16658 D31 -2.84886 -0.00093 -0.15210 0.00000 -0.15209 -3.00095 D32 -0.73597 -0.00064 -0.14733 0.00000 -0.14732 -0.88328 D33 -2.86840 0.00045 -0.13872 0.00000 -0.13872 -3.00712 D34 -0.75289 -0.00055 -0.13858 0.00000 -0.13858 -0.89147 D35 1.36001 -0.00026 -0.13381 0.00000 -0.13380 1.22620 D36 -0.79019 0.00016 -0.13413 0.00000 -0.13414 -0.92433 D37 1.32532 -0.00083 -0.13399 0.00000 -0.13400 1.19132 D38 -2.84497 -0.00054 -0.12922 0.00000 -0.12922 -2.97419 D39 -0.96150 -0.00031 -0.02707 0.00000 -0.02707 -0.98856 D40 1.17868 -0.00048 -0.02760 0.00000 -0.02760 1.15108 D41 -3.04580 -0.00070 -0.02762 0.00000 -0.02762 -3.07342 D42 -3.07571 0.00025 -0.02423 0.00000 -0.02423 -3.09993 D43 -0.93553 0.00008 -0.02476 0.00000 -0.02476 -0.96029 D44 1.12318 -0.00013 -0.02477 0.00000 -0.02478 1.09840 D45 1.08730 0.00037 -0.02038 0.00000 -0.02038 1.06692 D46 -3.05571 0.00020 -0.02091 0.00000 -0.02091 -3.07662 D47 -0.99701 -0.00001 -0.02093 0.00000 -0.02093 -1.01794 D48 0.02960 -0.00002 -0.02646 0.00000 -0.02647 0.00313 D49 -3.09007 -0.00011 -0.02006 0.00000 -0.02006 -3.11014 D50 2.11993 0.00052 -0.03392 0.00000 -0.03392 2.08601 D51 -0.99974 0.00043 -0.02752 0.00000 -0.02752 -1.02726 D52 -2.05664 -0.00007 -0.03283 0.00000 -0.03283 -2.08947 D53 1.10687 -0.00016 -0.02643 0.00000 -0.02642 1.08045 D54 1.03149 -0.00046 -0.00714 0.00000 -0.00714 1.02434 D55 3.12949 -0.00051 -0.00769 0.00000 -0.00769 3.12180 D56 -1.05654 -0.00063 -0.00919 0.00000 -0.00918 -1.06572 D57 -1.10140 0.00047 -0.01197 0.00000 -0.01198 -1.11338 D58 0.99660 0.00042 -0.01252 0.00000 -0.01253 0.98408 D59 3.09376 0.00030 -0.01402 0.00000 -0.01402 3.07974 D60 3.09792 0.00022 -0.00418 0.00000 -0.00418 3.09374 D61 -1.08726 0.00016 -0.00473 0.00000 -0.00473 -1.09199 D62 1.00990 0.00005 -0.00622 0.00000 -0.00622 1.00368 D63 2.14358 -0.00002 0.07938 0.00000 0.07938 2.22296 D64 -0.96494 -0.00004 0.05990 0.00000 0.05990 -0.90504 D65 -1.99820 0.00050 0.08257 0.00000 0.08258 -1.91562 D66 1.17647 0.00048 0.06309 0.00000 0.06310 1.23956 D67 0.09431 0.00035 0.07588 0.00000 0.07588 0.17019 D68 -3.01421 0.00033 0.05640 0.00000 0.05640 -2.95781 D69 -0.00758 0.00004 -0.00071 0.00000 -0.00071 -0.00829 D70 3.13122 0.00022 0.00609 0.00000 0.00610 3.13732 D71 3.11232 -0.00000 0.00181 0.00000 0.00181 3.11413 D72 -0.03206 0.00018 0.00861 0.00000 0.00861 -0.02345 D73 3.01772 0.00008 -0.00523 0.00000 -0.00523 3.01249 D74 -0.11595 -0.00009 -0.01040 0.00000 -0.01041 -0.12636 D75 -0.12095 -0.00011 -0.01237 0.00000 -0.01237 -0.13332 D76 3.02857 -0.00028 -0.01755 0.00000 -0.01755 3.01102 D77 -3.13602 -0.00018 -0.00631 0.00000 -0.00631 3.14085 D78 -0.00801 -0.00010 -0.00481 0.00000 -0.00481 -0.01283 D79 -0.00224 -0.00001 -0.00121 0.00000 -0.00121 -0.00345 D80 3.12577 0.00007 0.00029 0.00000 0.00029 3.12606 D81 3.13313 0.00022 0.00715 0.00000 0.00715 3.14027 D82 -0.01056 0.00010 0.00480 0.00000 0.00480 -0.00576 D83 -0.00075 0.00005 0.00211 0.00000 0.00211 0.00136 D84 3.13875 -0.00007 -0.00024 0.00000 -0.00023 3.13851 D85 0.00381 -0.00006 -0.00061 0.00000 -0.00061 0.00321 D86 3.13798 0.00005 0.00061 0.00000 0.00061 3.13860 D87 -3.12434 -0.00014 -0.00210 0.00000 -0.00210 -3.12644 D88 0.00983 -0.00003 -0.00088 0.00000 -0.00088 0.00895 D89 3.13761 0.00012 0.00159 0.00000 0.00159 3.13920 D90 -0.00240 0.00008 0.00156 0.00000 0.00156 -0.00084 D91 0.00338 0.00002 0.00039 0.00000 0.00039 0.00377 D92 -3.13663 -0.00002 0.00036 0.00000 0.00036 -3.13628 D93 -3.14055 -0.00008 -0.00071 0.00000 -0.00071 -3.14126 D94 0.00041 0.00000 0.00065 0.00000 0.00065 0.00106 D95 -0.00054 -0.00004 -0.00067 0.00000 -0.00067 -0.00121 D96 3.14043 0.00004 0.00068 0.00000 0.00068 3.14111 D97 0.00212 -0.00003 -0.00118 0.00000 -0.00118 0.00094 D98 -3.13736 0.00009 0.00118 0.00000 0.00118 -3.13618 D99 -3.13884 -0.00011 -0.00254 0.00000 -0.00254 -3.14138 D100 0.00486 0.00001 -0.00018 0.00000 -0.00018 0.00468 D101 -3.13041 0.00000 0.01052 0.00000 0.01052 -3.11988 D102 0.00312 0.00007 0.01144 0.00000 0.01145 0.01457 D103 -0.00965 0.00007 0.00448 0.00000 0.00448 -0.00517 D104 3.12388 0.00015 0.00541 0.00000 0.00540 3.12928 D105 0.01597 -0.00009 -0.01552 0.00000 -0.01551 0.00046 D106 3.13042 0.00001 -0.01079 0.00000 -0.01079 3.11963 D107 -3.10446 -0.00019 -0.00932 0.00000 -0.00932 -3.11378 D108 0.00999 -0.00008 -0.00459 0.00000 -0.00459 0.00539 D109 -3.14115 0.00002 -0.00090 0.00000 -0.00090 3.14114 D110 0.00182 -0.00001 -0.00077 0.00000 -0.00077 0.00106 D111 0.00858 -0.00005 -0.00184 0.00000 -0.00184 0.00674 D112 -3.13164 -0.00009 -0.00170 0.00000 -0.00170 -3.13334 D113 -3.13393 -0.00008 -0.00298 0.00000 -0.00298 -3.13691 D114 0.00022 -0.00003 -0.00002 0.00000 -0.00002 0.00019 D115 0.00628 -0.00004 -0.00312 0.00000 -0.00312 0.00316 D116 3.14042 0.00001 -0.00016 0.00000 -0.00016 3.14027 D117 -0.00608 0.00003 0.00306 0.00000 0.00307 -0.00302 D118 3.12985 0.00005 0.00428 0.00000 0.00429 3.13414 D119 -3.14012 -0.00002 0.00006 0.00000 0.00006 -3.14007 D120 -0.00419 -0.00001 0.00128 0.00000 0.00128 -0.00291 D121 3.11266 0.00012 0.00552 0.00000 0.00552 3.11818 D122 -0.00209 0.00003 0.00080 0.00000 0.00080 -0.00129 D123 -0.02341 0.00011 0.00433 0.00000 0.00433 -0.01908 D124 -3.13815 0.00002 -0.00039 0.00000 -0.00039 -3.13854 Item Value Threshold Converged? Maximum Force 0.002066 0.000002 NO RMS Force 0.000450 0.000001 NO Maximum Displacement 1.107211 0.000006 NO RMS Displacement 0.159851 0.000004 NO Predicted change in Energy=-6.466190D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.872698 8.165020 6.745884 2 9 0 -1.864833 10.887631 2.967232 3 9 0 2.395207 9.405662 -0.052750 4 8 0 1.177950 8.350329 4.461385 5 7 0 1.085375 11.278107 4.964661 6 7 0 2.341519 11.039732 5.422763 7 7 0 2.289860 12.927556 4.150260 8 7 0 -0.472801 7.284051 6.516139 9 7 0 3.552185 3.953405 12.080336 10 6 0 3.013174 12.060936 4.907643 11 6 0 1.081777 12.393766 4.203474 12 6 0 0.009350 10.342328 5.198298 13 6 0 0.039073 9.141498 4.216775 14 6 0 -1.263291 8.290795 4.398903 15 6 0 -1.244354 7.063782 3.489294 16 6 0 -1.416225 7.876999 5.832721 17 6 0 -2.137028 7.439447 8.112285 18 6 0 -0.857531 7.031569 7.815861 19 6 0 2.803837 4.483147 11.355164 20 6 0 0.076914 6.377064 8.733166 21 6 0 -0.217933 6.241446 10.099074 22 6 0 0.668860 5.621137 10.960802 23 6 0 1.886201 5.120003 10.471520 24 6 0 2.193032 5.252198 9.108926 25 6 0 1.296422 5.872876 8.255314 26 6 0 0.147750 9.638187 2.785058 27 6 0 1.237247 9.281795 1.988849 28 6 0 1.333647 9.765058 0.692510 29 6 0 0.379087 10.604747 0.137818 30 6 0 -0.709040 10.971674 0.922293 31 6 0 -0.802049 10.487152 2.216603 32 1 0 4.070887 12.184910 5.094878 33 1 0 0.184139 12.769617 3.730550 34 1 0 1.032745 7.912812 5.318230 35 1 0 -2.115264 8.924063 4.131535 36 1 0 -2.682369 7.339254 9.039639 37 1 0 -1.147944 6.635568 10.497108 38 1 0 0.432355 5.524105 12.015038 39 1 0 3.133338 4.865848 8.729945 40 1 0 1.531139 5.970716 7.201029 41 1 0 2.005756 8.634092 2.391051 42 1 0 0.490889 10.962423 -0.879133 43 1 0 -1.482969 11.630685 0.545641 44 1 0 -0.933547 10.887332 5.113028 45 1 0 0.103472 9.974308 6.222917 46 1 0 -0.372538 6.443530 3.708952 47 1 0 -2.144025 6.461048 3.632061 48 1 0 -1.196110 7.363600 2.439233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.765145 0.000000 3 F 8.689732 5.428118 0.000000 4 O 4.654140 4.234255 4.793001 0.000000 5 N 5.341386 3.584121 5.513268 2.972161 0.000000 6 N 6.099400 4.873004 5.714395 3.083996 1.358152 7 N 7.488058 4.777272 5.484536 4.720609 2.198798 8 N 2.566787 5.245787 7.475092 2.843227 4.559329 9 N 9.352711 12.667922 13.352059 9.111440 10.505677 10 C 7.293886 5.379293 5.660199 4.163628 2.081461 11 C 6.323291 3.532597 5.363703 4.052795 1.350597 12 C 3.929617 2.964384 5.843215 2.424196 1.445026 13 C 3.978481 2.869703 4.883645 1.408127 2.493828 14 C 2.848566 3.025738 5.868965 2.442766 3.841920 15 C 3.803893 3.908882 5.592574 2.909935 5.036356 16 C 1.743024 4.180452 7.176531 2.972263 4.310344 17 C 1.713102 6.199648 9.543320 5.014763 5.918339 18 C 2.547638 6.276390 8.839212 4.139423 5.471500 19 C 8.186862 11.539987 12.431357 8.069869 9.484890 20 C 3.980740 7.573743 9.578059 4.832614 6.264092 21 C 4.689542 8.669630 10.949899 6.178949 7.309498 22 C 6.064611 9.902157 11.772902 7.067537 8.254000 23 C 6.767541 10.180870 11.374806 6.859908 8.299944 24 C 6.303184 9.270641 10.061235 5.677010 7.396852 25 C 4.991380 7.943873 9.094605 4.532737 6.331624 26 C 5.194369 2.375875 3.627435 2.351588 2.884293 27 C 6.384999 3.627511 2.350392 2.642836 3.586612 28 C 7.542996 4.082254 1.345915 4.028662 4.538967 29 C 7.758409 3.622262 2.353479 4.941034 4.924496 30 C 6.817105 2.350467 3.611018 4.791383 4.433346 31 C 5.494931 1.361373 4.067189 3.677697 3.426339 32 H 8.191380 6.437591 6.085244 4.845040 3.122903 33 H 6.295935 2.884928 5.524344 4.588233 2.135382 34 H 4.165848 4.772075 5.738670 0.972979 3.384228 35 H 2.825716 2.296501 6.171266 3.359051 4.059522 36 H 2.445287 7.080499 10.617126 6.073280 6.805579 37 H 4.402918 8.677154 11.468515 6.691796 7.559686 38 H 6.757351 10.766024 12.827734 8.099451 9.123749 39 H 7.133968 9.718664 9.914155 5.846858 7.712884 40 H 4.941245 7.323504 8.072346 3.645949 5.776543 41 H 6.556212 4.515737 2.592133 2.247681 3.802812 42 H 8.790907 4.511046 2.594772 5.984665 5.882431 43 H 7.237761 2.561650 4.510992 5.759712 5.123323 44 H 3.719880 2.339174 6.321488 3.364437 2.061739 45 H 3.522017 3.912527 6.705177 2.625795 2.060882 46 H 4.293866 4.746275 5.530375 2.570224 5.203408 47 H 3.623587 4.484928 6.546236 3.910585 5.950539 48 H 4.690465 3.625571 4.824682 3.270916 5.187131 6 7 8 9 10 6 N 0.000000 7 N 2.277238 0.000000 8 N 4.818818 6.714077 0.000000 9 N 9.798215 12.042216 7.632431 0.000000 10 C 1.326396 1.359354 6.128451 10.838364 0.000000 11 C 2.215181 1.321828 5.820165 11.806251 2.082529 12 C 2.444539 3.603126 3.364853 10.036556 3.472902 13 C 3.218533 4.405076 2.999867 10.054545 4.224416 14 C 4.647538 5.846902 2.474085 10.050183 5.723717 15 C 5.692537 6.878328 3.131390 10.319265 6.716384 16 C 4.928650 6.486437 1.307171 8.894514 6.162846 17 C 6.344523 8.087912 2.311165 7.763058 7.625777 18 C 5.659171 7.622688 1.378783 6.863413 6.981019 19 C 8.854148 11.112285 6.480554 1.168985 9.951746 20 C 6.150421 8.295125 2.457645 5.399554 7.454036 21 C 7.172323 9.294164 3.740241 4.834700 8.441414 22 C 7.926464 10.119036 4.880953 3.514008 9.143717 23 C 7.793616 10.053813 5.088520 2.593211 8.966792 24 C 6.863337 9.138319 4.237645 3.516168 8.042533 25 C 5.984311 8.222342 2.854172 4.837729 7.241977 26 C 3.706001 4.156003 4.455110 11.415303 4.311118 27 C 4.012671 4.367066 5.235609 11.644260 4.404191 28 C 5.001589 4.782444 6.582803 12.976124 5.085195 29 C 5.654290 5.014597 7.241251 14.033269 5.640046 30 C 5.437350 4.820647 6.704139 13.853377 5.560969 31 C 4.524028 4.387995 5.371617 12.607238 4.926907 32 H 2.099917 2.148461 6.832532 10.808485 1.081287 33 H 3.241971 2.152943 6.187286 12.601121 3.145030 34 H 3.391379 5.300204 2.024104 8.231073 4.614934 35 H 5.099632 5.952598 3.327711 10.954947 6.061616 36 H 7.212127 8.936342 3.354592 7.718774 8.473894 37 H 7.571128 9.575494 4.089555 5.638424 8.831287 38 H 8.804836 10.959751 5.844194 3.493524 9.995291 39 H 7.048494 9.310000 4.873692 3.497586 8.148234 40 H 5.432667 7.634165 2.491926 5.653478 6.674341 41 H 3.884729 4.648587 4.998221 10.871178 4.369368 42 H 6.568463 5.691470 8.315597 15.048113 6.407450 43 H 6.225934 5.376745 7.453893 14.742544 6.279130 44 H 3.293208 3.934437 3.894180 10.804838 4.122637 45 H 2.604655 4.218753 2.766867 9.080432 3.814489 46 H 5.606098 7.023227 2.932035 9.575189 6.667470 47 H 6.655154 7.857710 3.433400 10.493257 7.718974 48 H 5.910180 6.785073 4.141336 11.275043 6.773189 11 12 13 14 15 11 C 0.000000 12 C 2.519558 0.000000 13 C 3.415355 1.551214 0.000000 14 C 4.729895 2.543116 1.566212 0.000000 15 C 5.859152 3.904015 2.548200 1.527516 0.000000 16 C 5.412545 2.917637 2.515579 1.500151 2.486466 17 C 7.084122 4.639502 4.775709 3.908634 4.723350 18 C 6.750067 4.308624 4.267215 3.664137 4.343944 19 C 10.802317 8.946852 8.961069 8.912311 9.215174 20 C 7.597931 5.312549 5.295405 4.923855 5.451194 21 C 8.619651 6.394255 6.563368 6.146914 6.739359 22 C 9.576037 7.478706 7.633576 7.342942 7.846339 23 C 9.635514 7.655202 7.661994 7.539887 7.894943 24 C 8.735007 6.780185 6.610548 6.585102 6.832110 25 C 7.680201 5.565780 5.345524 5.222104 5.530710 26 C 3.236900 2.517677 1.519317 2.531995 3.010227 27 C 3.822708 3.596252 2.533566 3.611527 3.650926 28 C 4.393223 4.731715 3.805941 4.759715 4.665296 29 C 4.497101 5.080751 4.346791 5.119436 5.138715 30 C 3.999439 4.381367 3.842242 4.425056 4.706132 31 C 3.336410 3.093518 2.553225 3.130362 3.678973 32 H 3.126180 4.461153 5.127274 6.640931 7.553518 33 H 1.081977 2.841930 3.663427 4.754113 5.886879 34 H 4.617796 2.638991 1.926203 2.501963 3.041552 35 H 4.718589 2.768293 2.166959 1.094701 2.152115 36 H 7.943889 5.569534 5.823603 4.945265 5.740217 37 H 8.816934 6.569382 6.865223 6.319904 7.021546 38 H 10.422788 8.358357 8.605412 8.278605 8.824412 39 H 9.020387 7.226594 6.944376 7.058224 7.173529 40 H 7.102312 5.043586 4.602814 4.587321 4.761841 41 H 4.274782 3.845042 2.731038 3.851752 3.772961 42 H 5.313264 6.127933 5.430301 6.170284 6.106851 43 H 4.532103 5.053128 4.689337 5.103994 5.438625 44 H 2.675474 1.092408 2.190250 2.713063 4.165651 45 H 3.299849 1.092767 2.173091 2.833599 4.214319 46 H 6.145315 4.191017 2.776030 2.163761 1.092257 47 H 6.777127 4.706853 3.506084 2.170648 1.092281 48 H 5.796886 4.235375 2.801117 2.168988 1.093091 16 17 18 19 20 16 C 0.000000 17 C 2.430518 0.000000 18 C 2.227046 1.375261 0.000000 19 C 7.734632 6.608186 5.694448 0.000000 20 C 3.590522 2.532921 1.463903 4.230592 0.000000 21 C 4.723632 3.010891 2.499288 3.714899 1.403934 22 C 5.977768 4.392415 3.769594 2.451259 2.425735 23 C 6.326571 5.208856 4.270208 1.424243 2.806349 24 C 5.536230 4.952451 3.760866 2.451552 2.425794 25 C 4.152580 3.776663 2.484996 3.716546 1.403477 26 C 3.851760 6.199518 5.754480 10.347752 6.783799 27 C 4.877471 7.230245 6.588299 10.639976 7.434356 28 C 6.127670 8.515111 7.938221 11.989672 8.815329 29 C 6.564730 8.941034 8.558573 13.007008 9.583560 30 C 5.847173 8.137061 7.941521 12.778344 9.096037 31 C 4.501825 6.769767 6.579957 11.513635 7.754418 32 H 7.015048 8.376298 7.632167 10.005686 7.932215 33 H 5.560395 7.279981 7.120395 11.561277 8.118029 34 H 2.502687 4.251856 3.253905 7.165469 3.864443 35 H 2.116372 4.248638 4.328705 9.803066 5.698057 36 H 3.489500 1.080472 2.218633 6.604352 2.938261 37 H 4.834214 2.704051 2.725846 4.581021 2.163005 38 H 6.868362 5.049925 4.644280 2.672631 3.409481 39 H 6.177334 5.897599 4.631731 2.673351 3.409620 40 H 3.767378 4.054998 2.684990 4.592326 2.151124 41 H 4.912051 7.163963 6.339958 9.910732 7.002645 42 H 7.629280 10.008142 9.637052 14.035981 10.658010 43 H 6.484430 8.674582 8.625494 13.649535 9.852377 44 H 3.132577 4.725656 4.709352 9.692569 5.871026 45 H 2.619243 3.874929 3.481481 7.986538 4.386595 46 H 2.766679 4.847124 4.177046 8.508644 5.044715 47 H 2.716159 4.585818 4.414154 9.382950 5.564252 48 H 3.439156 5.751052 5.397501 10.187758 6.496725 21 22 23 24 25 21 C 0.000000 22 C 1.383387 0.000000 23 C 2.413240 1.404440 0.000000 24 C 2.787787 2.426656 1.402955 0.000000 25 C 2.414242 2.788704 2.413757 1.384848 0.000000 26 C 8.072571 9.124201 9.083937 7.963127 6.739490 27 C 8.782768 9.706669 9.470869 8.236910 7.133920 28 C 10.163989 11.092873 10.840244 9.588561 8.505673 29 C 10.891347 11.918780 11.795728 10.602875 9.440649 30 C 10.335838 11.458556 11.496306 10.399778 9.153842 31 C 8.972211 10.114480 10.206696 9.158569 7.884235 32 H 8.874723 9.437477 9.142978 8.228087 7.584707 33 H 9.128897 10.179011 10.337034 9.459078 8.323202 34 H 5.216716 6.101049 5.923222 4.774360 3.585712 35 H 6.812328 8.080814 8.407021 7.537800 6.160755 36 H 2.898453 4.227710 5.277043 5.303785 4.312332 37 H 1.085672 2.131867 3.391700 3.873355 3.403272 38 H 2.146711 1.084787 2.158568 3.408724 3.873470 39 H 3.872699 3.408935 2.157088 1.084928 2.147938 40 H 3.395764 3.873193 3.397925 2.143465 1.084520 41 H 8.371569 9.181820 8.812326 7.523439 6.520510 42 H 11.971260 12.990191 12.842044 11.630360 10.487635 43 H 11.041390 12.215589 12.339504 11.292827 10.015810 44 H 6.852519 8.031001 8.362207 7.582707 6.323883 45 H 5.390932 6.458894 6.692759 5.915542 4.730276 46 H 6.395186 7.372257 7.251617 6.095994 4.876524 47 H 6.751320 7.894822 8.051045 7.089953 5.792849 48 H 7.803155 8.895585 8.891119 7.773616 6.500906 26 27 28 29 30 26 C 0.000000 27 C 1.395696 0.000000 28 C 2.408569 1.386842 0.000000 29 C 2.827655 2.431657 1.387064 0.000000 30 C 2.445847 2.789492 2.383546 1.390704 0.000000 31 C 1.394991 2.379808 2.721300 2.393795 1.385153 32 H 5.216519 5.109306 5.720927 6.379556 6.459884 33 H 3.271258 4.038249 4.424751 4.199094 3.452053 34 H 3.190157 3.605650 4.991857 5.874560 5.631582 35 H 2.728407 3.994797 4.942585 4.999626 4.058252 36 H 7.239783 8.297620 9.575357 9.963853 9.109325 37 H 8.376769 9.223997 10.586885 11.198263 10.520054 38 H 10.109362 10.737437 12.124258 12.918363 12.410792 39 H 8.187224 8.278775 9.583397 10.693245 10.630352 40 H 5.904652 6.181944 7.536368 8.525867 8.333697 41 H 2.148403 1.082540 2.148454 3.406845 3.871906 42 H 3.911219 3.406887 2.148019 1.083799 2.164498 43 H 3.412371 3.872946 3.381636 2.164745 1.084034 44 H 2.854647 4.129236 5.093196 5.153210 4.197591 45 H 3.454535 4.437606 5.669436 6.123875 5.454496 46 H 3.366024 3.688619 4.800265 5.534769 5.327550 47 H 4.007975 4.699974 5.625979 5.978802 5.454152 48 H 2.664452 3.131061 3.900989 4.275838 3.944179 31 32 33 34 35 31 C 0.000000 32 H 5.908667 0.000000 33 H 2.911056 4.160538 0.000000 34 H 4.428746 5.247001 5.179712 0.000000 35 H 2.799062 7.059009 4.498481 3.512952 0.000000 36 H 7.745882 9.200434 8.117397 5.289605 5.188710 37 H 9.138988 9.338922 9.229697 5.762598 6.833259 38 H 11.052824 10.271020 11.008714 7.135378 8.955428 39 H 9.460970 8.225653 9.806185 5.033515 8.072316 40 H 7.119443 7.035794 7.751366 2.750466 5.607165 41 H 3.368684 4.917698 4.713291 3.167866 4.482876 42 H 3.388384 7.071044 4.960768 6.928278 6.004476 43 H 2.136219 7.200558 3.770949 6.552023 4.536986 44 H 2.926895 5.169951 2.589105 3.571580 2.492832 45 H 4.139267 4.679702 3.745951 2.435523 3.224854 46 H 4.331567 7.391094 6.350569 2.592949 3.060835 47 H 4.473694 8.574821 6.725183 3.878486 2.513313 48 H 3.156173 7.618316 5.726919 3.682126 2.478664 36 37 38 39 40 36 H 0.000000 37 H 2.230213 0.000000 38 H 4.674320 2.456991 0.000000 39 H 6.327408 4.958240 4.303539 0.000000 40 H 4.796564 4.299261 4.957970 2.474946 0.000000 41 H 8.237648 8.924577 10.235660 7.460072 5.518580 42 H 11.026284 12.281136 13.994226 11.682685 9.554489 43 H 9.591816 11.139799 13.134148 11.578261 9.241985 44 H 5.573644 6.863802 8.846899 8.116644 5.882817 45 H 4.757977 5.566142 7.311712 6.446831 4.361614 46 H 5.878253 6.834998 8.395490 6.323813 4.005264 47 H 5.504813 6.939129 8.819858 7.508904 5.146337 48 H 6.765716 8.090840 9.885933 8.034670 5.661511 41 42 43 44 45 41 H 0.000000 42 H 4.290693 0.000000 43 H 4.955433 2.524415 0.000000 44 H 4.596276 6.159598 4.659985 0.000000 45 H 4.483086 7.180917 6.123058 1.772252 0.000000 46 H 3.491663 6.497417 6.176259 4.693990 4.360390 47 H 4.845917 6.896087 6.057073 4.821879 4.909865 48 H 3.445057 5.177745 4.677179 4.431118 4.777130 46 47 48 46 H 0.000000 47 H 1.773241 0.000000 48 H 1.771153 1.770870 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2415424 0.0698835 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 3124.4953411852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.058345 -0.013757 0.006150 Rot= 0.999998 -0.000038 -0.000229 -0.001968 Ang= -0.23 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 3.77D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 4.17D-15 for 1276 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2437 1664. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28497500 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000070458 -0.000018693 0.000108522 2 9 0.000333217 0.000244027 -0.000273499 3 9 0.000531596 -0.000242456 -0.000368347 4 8 0.000472976 0.000020924 0.000085348 5 7 -0.000038826 0.000196574 -0.000557226 6 7 0.000100293 0.000550681 0.000533966 7 7 0.000382518 -0.000103715 -0.000361423 8 7 0.000330911 0.000510136 -0.000105726 9 7 0.000274207 0.000178070 0.000149745 10 6 0.000428369 -0.000087668 -0.000126863 11 6 -0.000724911 -0.000427684 0.000461879 12 6 -0.000311790 -0.000621629 -0.000226396 13 6 -0.000932226 -0.000070368 -0.000267124 14 6 0.000137454 0.000332357 0.000131806 15 6 -0.000095646 -0.000113403 0.000031571 16 6 0.000335371 0.000012037 -0.000064672 17 6 -0.000185202 -0.000008278 -0.000149624 18 6 0.000049253 -0.000072279 -0.000028968 19 6 -0.000498735 -0.000375294 -0.000261985 20 6 0.000061498 0.000006303 -0.000129072 21 6 -0.000148745 0.000067167 0.000046697 22 6 0.000124340 -0.000028947 0.000184652 23 6 0.000013490 0.000229293 0.000047028 24 6 0.000255839 -0.000082107 -0.000025810 25 6 -0.000151103 0.000069827 -0.000003699 26 6 0.000060488 0.000034124 0.000029510 27 6 0.000176315 0.000120520 0.000046831 28 6 -0.000793381 0.000379804 0.000546225 29 6 0.000236905 -0.000084699 -0.000096240 30 6 -0.000115376 -0.000016943 0.000094420 31 6 -0.000339910 -0.000059976 -0.000081075 32 1 0.000061769 0.000026589 0.000039311 33 1 -0.000118949 0.000154786 0.000268657 34 1 -0.000164414 -0.000239135 0.000217358 35 1 0.000166924 -0.000103142 0.000231968 36 1 -0.000033873 0.000022950 -0.000031136 37 1 0.000064168 -0.000072363 0.000027581 38 1 -0.000033249 0.000017963 -0.000039902 39 1 -0.000064663 0.000010108 -0.000047439 40 1 0.000077224 -0.000043537 -0.000015802 41 1 0.000014547 -0.000067505 -0.000050938 42 1 -0.000068396 0.000032454 0.000028122 43 1 0.000049420 0.000005935 -0.000055338 44 1 0.000219345 -0.000058469 -0.000024240 45 1 -0.000025475 -0.000113489 0.000022359 46 1 0.000029593 -0.000103006 -0.000007196 47 1 -0.000019452 0.000027179 0.000030796 48 1 -0.000053248 -0.000035021 0.000035384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932226 RMS 0.000238832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000724062 RMS 0.000186971 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -3.72D-04 DEPred=-6.47D-04 R= 5.75D-01 TightC=F SS= 1.41D+00 RLast= 5.81D-01 DXNew= 1.7838D-01 1.7420D+00 Trust test= 5.75D-01 RLast= 5.81D-01 DXMaxT set to 1.78D-01 ITU= 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00007 0.00196 0.00345 0.00476 0.00633 Eigenvalues --- 0.00920 0.01060 0.01240 0.01378 0.01521 Eigenvalues --- 0.01647 0.01819 0.01880 0.01926 0.02045 Eigenvalues --- 0.02053 0.02118 0.02129 0.02134 0.02144 Eigenvalues --- 0.02174 0.02184 0.02188 0.02208 0.02217 Eigenvalues --- 0.02224 0.02231 0.02237 0.02243 0.02256 Eigenvalues --- 0.02290 0.02348 0.02450 0.02522 0.02739 Eigenvalues --- 0.03264 0.03642 0.04477 0.04631 0.04950 Eigenvalues --- 0.05451 0.05503 0.05586 0.05684 0.05786 Eigenvalues --- 0.05949 0.07396 0.07794 0.09591 0.12690 Eigenvalues --- 0.14831 0.15721 0.15968 0.15991 0.15994 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16018 0.16063 0.16356 0.18331 Eigenvalues --- 0.18680 0.19338 0.19871 0.22022 0.22217 Eigenvalues --- 0.22721 0.22901 0.23274 0.23494 0.23710 Eigenvalues --- 0.24087 0.24535 0.24724 0.24912 0.24989 Eigenvalues --- 0.24999 0.25015 0.25228 0.25712 0.27379 Eigenvalues --- 0.27920 0.29437 0.29584 0.30120 0.30224 Eigenvalues --- 0.32453 0.33077 0.33991 0.34298 0.34439 Eigenvalues --- 0.34528 0.34552 0.34940 0.35134 0.35330 Eigenvalues --- 0.35372 0.35411 0.35457 0.35502 0.35554 Eigenvalues --- 0.35672 0.35806 0.35945 0.36386 0.37524 Eigenvalues --- 0.38510 0.38760 0.41422 0.41629 0.42273 Eigenvalues --- 0.42702 0.43337 0.44642 0.45186 0.46074 Eigenvalues --- 0.46664 0.46768 0.46941 0.47105 0.47337 Eigenvalues --- 0.47804 0.48302 0.48571 0.50935 0.51660 Eigenvalues --- 0.52626 0.53549 0.54577 0.58427 0.59734 Eigenvalues --- 0.64134 0.66000 1.22633 Eigenvalue 1 is 7.15D-05 Eigenvector: D30 D33 D6 D36 D32 1 -0.27989 -0.27282 -0.24873 -0.24654 -0.22599 D35 D7 D31 D64 D68 1 -0.21892 -0.21166 -0.20391 -0.20183 -0.19873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.84552726D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.02346 0.06799 0.96318 -0.71955 0.84611 RFO-DIIS coefs: -0.13427 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07854770 RMS(Int)= 0.00241665 Iteration 2 RMS(Cart)= 0.00391905 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000965 RMS(Int)= 0.00000266 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29384 0.00005 0.00075 -0.00001 0.00074 3.29457 R2 3.23729 -0.00022 -0.00064 0.00002 -0.00063 3.23667 R3 2.57262 -0.00034 -0.00179 0.00006 -0.00173 2.57089 R4 2.54341 0.00069 0.00136 0.00001 0.00137 2.54478 R5 2.66097 0.00043 0.00098 0.00008 0.00106 2.66203 R6 1.83866 0.00032 0.00087 0.00009 0.00095 1.83962 R7 2.56654 0.00041 0.00092 -0.00002 0.00091 2.56744 R8 2.55226 -0.00050 -0.00123 0.00013 -0.00110 2.55116 R9 2.73070 0.00023 0.00154 0.00006 0.00160 2.73230 R10 2.50653 0.00011 -0.00035 0.00001 -0.00034 2.50618 R11 2.56881 0.00011 0.00028 -0.00007 0.00021 2.56901 R12 2.49789 0.00053 0.00131 -0.00013 0.00118 2.49907 R13 2.47020 -0.00014 -0.00032 -0.00000 -0.00033 2.46987 R14 2.60552 0.00002 0.00027 -0.00000 0.00026 2.60579 R15 2.20906 0.00019 0.00025 -0.00002 0.00024 2.20930 R16 2.04334 0.00007 0.00006 -0.00000 0.00006 2.04340 R17 2.04464 0.00003 -0.00010 0.00004 -0.00006 2.04458 R18 2.93137 -0.00035 -0.00148 0.00014 -0.00134 2.93003 R19 2.06435 -0.00022 -0.00039 0.00003 -0.00037 2.06399 R20 2.06503 0.00006 -0.00047 0.00005 -0.00043 2.06461 R21 2.95971 -0.00066 -0.00256 -0.00013 -0.00269 2.95702 R22 2.87109 0.00029 0.00070 -0.00001 0.00069 2.87179 R23 2.88659 0.00013 0.00081 0.00010 0.00091 2.88750 R24 2.83487 -0.00048 -0.00018 -0.00006 -0.00023 2.83464 R25 2.06869 -0.00025 -0.00084 -0.00000 -0.00084 2.06784 R26 2.06407 0.00008 0.00028 0.00002 0.00031 2.06437 R27 2.06411 0.00000 -0.00005 -0.00000 -0.00005 2.06406 R28 2.06564 -0.00005 -0.00005 -0.00000 -0.00005 2.06559 R29 2.59887 0.00016 0.00000 0.00002 0.00003 2.59889 R30 2.04180 -0.00001 -0.00002 -0.00001 -0.00003 2.04176 R31 2.76638 -0.00006 -0.00020 0.00002 -0.00018 2.76619 R32 2.69143 -0.00013 -0.00049 0.00001 -0.00047 2.69096 R33 2.65305 0.00013 0.00038 0.00002 0.00040 2.65345 R34 2.65219 -0.00000 0.00018 -0.00001 0.00017 2.65236 R35 2.61422 0.00003 0.00007 -0.00001 0.00007 2.61429 R36 2.05162 -0.00007 -0.00025 0.00000 -0.00025 2.05137 R37 2.65401 -0.00003 0.00013 -0.00002 0.00011 2.65411 R38 2.04995 -0.00003 -0.00014 0.00002 -0.00013 2.04982 R39 2.65120 0.00007 0.00026 -0.00002 0.00024 2.65144 R40 2.61698 0.00003 0.00006 -0.00000 0.00006 2.61704 R41 2.05022 -0.00005 -0.00015 0.00001 -0.00014 2.05008 R42 2.04944 0.00003 0.00002 -0.00001 0.00001 2.04946 R43 2.63748 0.00002 0.00035 -0.00009 0.00027 2.63775 R44 2.63615 0.00036 0.00095 0.00003 0.00098 2.63714 R45 2.62075 -0.00012 -0.00034 0.00003 -0.00031 2.62044 R46 2.04570 0.00003 0.00007 0.00001 0.00008 2.04578 R47 2.62117 -0.00020 -0.00025 -0.00003 -0.00028 2.62090 R48 2.62805 -0.00004 -0.00010 0.00007 -0.00003 2.62802 R49 2.04808 -0.00002 -0.00003 -0.00001 -0.00004 2.04804 R50 2.61756 -0.00000 0.00040 -0.00005 0.00035 2.61791 R51 2.04853 -0.00001 -0.00010 0.00001 -0.00009 2.04843 A1 1.55984 -0.00011 -0.00008 -0.00004 -0.00012 1.55972 A2 1.85973 -0.00010 -0.00087 0.00025 -0.00062 1.85911 A3 1.91511 0.00001 -0.00050 0.00020 -0.00029 1.91481 A4 2.11825 0.00059 -0.00420 0.00005 -0.00415 2.11411 A5 2.24475 -0.00059 0.00595 -0.00014 0.00581 2.25056 A6 1.77442 0.00016 0.00117 -0.00035 0.00082 1.77524 A7 1.77873 0.00011 0.00052 -0.00014 0.00038 1.77910 A8 1.95467 -0.00023 -0.00020 0.00004 -0.00016 1.95451 A9 2.02392 -0.00026 -0.00117 0.00036 -0.00081 2.02311 A10 2.11339 0.00013 0.00057 -0.00026 0.00031 2.11370 A11 2.14585 0.00013 0.00060 -0.00010 0.00050 2.14635 A12 1.93246 -0.00000 0.00004 -0.00003 0.00000 1.93247 A13 2.13590 -0.00005 0.00171 0.00028 0.00199 2.13789 A14 2.21475 0.00005 -0.00181 -0.00022 -0.00202 2.21273 A15 1.96572 0.00032 -0.00245 0.00061 -0.00183 1.96389 A16 1.88286 -0.00027 0.00627 -0.00025 0.00601 1.88888 A17 1.88132 0.00010 -0.00719 -0.00005 -0.00724 1.87408 A18 1.93196 -0.00005 -0.00010 -0.00024 -0.00034 1.93162 A19 1.90808 -0.00017 0.00294 -0.00011 0.00285 1.91094 A20 1.89183 0.00007 0.00043 0.00001 0.00044 1.89227 A21 1.91828 0.00010 -0.00169 0.00008 -0.00162 1.91666 A22 1.92534 -0.00003 0.00076 0.00055 0.00132 1.92665 A23 1.86453 -0.00019 0.00014 0.00007 0.00022 1.86475 A24 1.90812 -0.00053 0.00033 -0.00036 -0.00003 1.90809 A25 1.92257 0.00012 -0.00330 -0.00013 -0.00343 1.91914 A26 1.92477 0.00054 0.00371 -0.00020 0.00351 1.92828 A27 1.93558 0.00045 0.00096 0.00038 0.00134 1.93693 A28 1.92382 -0.00047 0.00190 0.00042 0.00232 1.92614 A29 1.88026 0.00005 0.00130 -0.00017 0.00113 1.88139 A30 1.92713 -0.00002 -0.00157 -0.00033 -0.00190 1.92523 A31 1.90592 -0.00010 -0.00089 -0.00004 -0.00093 1.90500 A32 1.88985 0.00009 -0.00173 -0.00028 -0.00201 1.88784 A33 1.92441 0.00011 0.00044 -0.00008 0.00036 1.92477 A34 1.93394 -0.00010 -0.00063 0.00000 -0.00063 1.93331 A35 1.93078 0.00004 0.00030 0.00012 0.00042 1.93120 A36 1.89419 -0.00002 -0.00001 -0.00002 -0.00003 1.89416 A37 1.88990 -0.00003 0.00060 -0.00003 0.00057 1.89047 A38 1.88943 -0.00000 -0.00070 0.00001 -0.00068 1.88874 A39 1.98682 0.00024 0.00003 0.00002 0.00005 1.98688 A40 2.14163 -0.00016 -0.00275 -0.00007 -0.00281 2.13883 A41 2.15466 -0.00008 0.00275 0.00007 0.00282 2.15748 A42 1.93182 0.00004 0.00016 0.00007 0.00023 1.93205 A43 2.10263 -0.00008 -0.00006 -0.00006 -0.00012 2.10251 A44 2.24858 0.00003 -0.00010 -0.00002 -0.00012 2.24846 A45 1.99158 0.00005 0.00009 -0.00008 0.00001 1.99159 A46 2.08799 -0.00001 0.00025 0.00005 0.00029 2.08828 A47 2.20361 -0.00004 -0.00036 0.00003 -0.00033 2.20328 A48 2.11621 -0.00001 -0.00039 0.00004 -0.00035 2.11586 A49 2.09661 -0.00001 0.00013 0.00001 0.00014 2.09676 A50 2.07036 0.00003 0.00025 -0.00005 0.00021 2.07056 A51 2.11149 -0.00002 -0.00013 0.00001 -0.00012 2.11137 A52 2.09616 0.00008 0.00028 0.00005 0.00033 2.09649 A53 2.07547 -0.00005 -0.00013 -0.00006 -0.00019 2.07528 A54 2.09280 -0.00005 -0.00039 0.00004 -0.00036 2.09244 A55 2.10101 -0.00002 -0.00028 0.00002 -0.00026 2.10076 A56 2.08936 0.00007 0.00067 -0.00005 0.00062 2.08998 A57 2.09656 -0.00007 -0.00038 0.00004 -0.00034 2.09622 A58 2.09879 -0.00005 -0.00041 0.00002 -0.00039 2.09841 A59 2.08783 0.00012 0.00078 -0.00005 0.00073 2.08856 A60 2.09358 -0.00008 -0.00060 0.00004 -0.00056 2.09302 A61 2.08893 0.00010 0.00086 -0.00000 0.00085 2.08979 A62 2.10067 -0.00002 -0.00026 -0.00003 -0.00030 2.10038 A63 2.11031 0.00001 0.00009 0.00001 0.00010 2.11041 A64 2.07903 0.00008 0.00077 0.00005 0.00081 2.07984 A65 2.09384 -0.00009 -0.00086 -0.00006 -0.00092 2.09292 A66 2.10591 -0.00053 -0.00103 0.00010 -0.00093 2.10499 A67 2.13442 0.00072 0.00141 -0.00019 0.00123 2.13565 A68 2.04252 -0.00020 -0.00043 0.00009 -0.00034 2.04218 A69 2.09269 0.00006 0.00034 -0.00007 0.00027 2.09296 A70 2.08863 0.00002 0.00046 -0.00003 0.00043 2.08906 A71 2.10184 -0.00008 -0.00079 0.00010 -0.00069 2.10115 A72 2.07072 -0.00013 -0.00047 -0.00002 -0.00049 2.07024 A73 2.07488 -0.00003 0.00013 -0.00001 0.00012 2.07500 A74 2.13758 0.00016 0.00034 0.00002 0.00037 2.13795 A75 2.06304 -0.00007 -0.00041 0.00002 -0.00038 2.06265 A76 2.09906 0.00011 0.00078 -0.00000 0.00077 2.09983 A77 2.12108 -0.00004 -0.00037 -0.00002 -0.00038 2.12070 A78 2.07983 0.00005 0.00059 -0.00004 0.00055 2.08039 A79 2.12117 -0.00010 -0.00065 0.00002 -0.00063 2.12054 A80 2.08217 0.00005 0.00006 0.00003 0.00008 2.08225 A81 2.07816 0.00029 0.00124 -0.00005 0.00120 2.07936 A82 2.05413 -0.00030 -0.00080 0.00008 -0.00072 2.05342 A83 2.15069 0.00000 -0.00043 -0.00002 -0.00045 2.15024 A84 3.13998 0.00006 0.00203 -0.00094 0.00109 3.14107 A85 3.15042 -0.00054 -0.00594 -0.00248 -0.00842 3.14200 D1 0.00129 -0.00013 -0.00241 0.00084 -0.00157 -0.00029 D2 -3.12791 -0.00018 -0.01039 -0.00101 -0.01141 -3.13931 D3 0.00394 0.00006 0.00157 -0.00106 0.00051 0.00445 D4 -3.12032 0.00008 0.00111 -0.00007 0.00104 -3.11928 D5 1.22083 -0.00014 0.00056 0.00116 0.00172 1.22255 D6 -0.88446 0.00047 0.00075 0.00120 0.00195 -0.88251 D7 -2.97670 -0.00006 -0.00424 0.00109 -0.00315 -2.97985 D8 0.01422 -0.00031 -0.00387 -0.00207 -0.00595 0.00827 D9 3.05647 -0.00029 0.00984 -0.00104 0.00881 3.06528 D10 -0.01722 0.00037 0.00449 0.00259 0.00708 -0.01013 D11 3.13670 0.00027 0.00849 0.00054 0.00903 -3.13745 D12 -3.05022 0.00025 -0.00984 0.00144 -0.00839 -3.05861 D13 0.10370 0.00015 -0.00583 -0.00061 -0.00645 0.09726 D14 -1.39166 -0.00007 -0.07288 -0.00035 -0.07322 -1.46488 D15 2.75418 -0.00002 -0.07555 -0.00027 -0.07582 2.67836 D16 0.71466 -0.00001 -0.07551 -0.00013 -0.07565 0.63901 D17 1.63017 0.00002 -0.05683 0.00093 -0.05590 1.57427 D18 -0.50718 0.00007 -0.05950 0.00100 -0.05849 -0.56567 D19 -2.54669 0.00008 -0.05946 0.00114 -0.05833 -2.60502 D20 -0.00735 0.00017 0.00222 0.00098 0.00320 -0.00415 D21 3.12715 0.00008 0.00159 0.00066 0.00226 3.12941 D22 -0.00242 0.00004 0.00033 0.00049 0.00081 -0.00160 D23 -3.13677 0.00014 0.00096 0.00082 0.00178 -3.13499 D24 0.01161 -0.00024 -0.00285 -0.00182 -0.00467 0.00694 D25 3.14018 -0.00013 -0.00704 0.00036 -0.00668 3.13350 D26 -0.00616 0.00017 0.00254 -0.00037 0.00218 -0.00398 D27 3.12293 0.00022 0.01060 0.00149 0.01208 3.13501 D28 0.00938 -0.00013 -0.00131 -0.00048 -0.00179 0.00759 D29 -3.13594 -0.00020 -0.00514 -0.00088 -0.00602 3.14123 D30 1.16658 0.00029 -0.08180 0.00017 -0.08163 1.08494 D31 -3.00095 -0.00002 -0.08172 0.00067 -0.08104 -3.08199 D32 -0.88328 0.00038 -0.07900 0.00011 -0.07889 -0.96217 D33 -3.00712 0.00012 -0.07552 0.00011 -0.07541 -3.08254 D34 -0.89147 -0.00019 -0.07543 0.00061 -0.07482 -0.96629 D35 1.22620 0.00022 -0.07272 0.00005 -0.07267 1.15353 D36 -0.92433 0.00007 -0.07318 -0.00009 -0.07328 -0.99761 D37 1.19132 -0.00024 -0.07310 0.00041 -0.07269 1.11864 D38 -2.97419 0.00016 -0.07039 -0.00015 -0.07053 -3.04473 D39 -0.98856 -0.00002 -0.01359 -0.00097 -0.01456 -1.00312 D40 1.15108 -0.00006 -0.01362 -0.00083 -0.01446 1.13663 D41 -3.07342 -0.00019 -0.01388 -0.00104 -0.01491 -3.08833 D42 -3.09993 0.00021 -0.01219 -0.00118 -0.01337 -3.11330 D43 -0.96029 0.00017 -0.01222 -0.00105 -0.01327 -0.97355 D44 1.09840 0.00004 -0.01247 -0.00125 -0.01372 1.08468 D45 1.06692 0.00006 -0.01066 -0.00066 -0.01132 1.05560 D46 -3.07662 0.00002 -0.01069 -0.00053 -0.01122 -3.08784 D47 -1.01794 -0.00011 -0.01094 -0.00073 -0.01167 -1.02961 D48 0.00313 0.00008 -0.01350 0.00000 -0.01350 -0.01037 D49 -3.11014 0.00014 -0.01186 -0.00003 -0.01189 -3.12203 D50 2.08601 0.00015 -0.01726 0.00006 -0.01720 2.06881 D51 -1.02726 0.00022 -0.01562 0.00003 -0.01559 -1.04285 D52 -2.08947 -0.00008 -0.01661 -0.00060 -0.01720 -2.10667 D53 1.08045 -0.00002 -0.01496 -0.00063 -0.01559 1.06486 D54 1.02434 -0.00017 -0.00323 -0.00013 -0.00336 1.02099 D55 3.12180 -0.00019 -0.00337 -0.00020 -0.00357 3.11823 D56 -1.06572 -0.00023 -0.00446 -0.00010 -0.00456 -1.07028 D57 -1.11338 0.00013 -0.00521 -0.00070 -0.00591 -1.11929 D58 0.98408 0.00012 -0.00535 -0.00077 -0.00612 0.97795 D59 3.07974 0.00007 -0.00644 -0.00068 -0.00712 3.07262 D60 3.09374 0.00010 -0.00161 -0.00013 -0.00174 3.09200 D61 -1.09199 0.00009 -0.00175 -0.00020 -0.00195 -1.09394 D62 1.00368 0.00004 -0.00284 -0.00011 -0.00294 1.00073 D63 2.22296 0.00000 0.03438 0.00066 0.03504 2.25800 D64 -0.90504 -0.00005 0.02563 -0.00136 0.02427 -0.88077 D65 -1.91562 0.00023 0.03582 0.00121 0.03703 -1.87860 D66 1.23956 0.00018 0.02707 -0.00081 0.02625 1.26582 D67 0.17019 0.00015 0.03276 0.00079 0.03355 0.20374 D68 -2.95781 0.00010 0.02401 -0.00123 0.02278 -2.93503 D69 -0.00829 0.00003 -0.00052 0.00110 0.00058 -0.00770 D70 3.13732 0.00010 0.00361 0.00153 0.00514 -3.14073 D71 3.11413 -0.00000 -0.00002 0.00001 -0.00001 3.11412 D72 -0.02345 0.00007 0.00412 0.00043 0.00455 -0.01890 D73 3.01249 0.00005 -0.00253 -0.00013 -0.00265 3.00984 D74 -0.12636 -0.00002 -0.00544 -0.00068 -0.00612 -0.13248 D75 -0.13332 -0.00002 -0.00687 -0.00057 -0.00744 -0.14076 D76 3.01102 -0.00009 -0.00979 -0.00112 -0.01091 3.00011 D77 3.14085 -0.00008 -0.00365 -0.00061 -0.00426 3.13659 D78 -0.01283 -0.00004 -0.00262 -0.00056 -0.00318 -0.01600 D79 -0.00345 -0.00001 -0.00078 -0.00007 -0.00085 -0.00429 D80 3.12606 0.00003 0.00025 -0.00001 0.00024 3.12630 D81 3.14027 0.00009 0.00407 0.00071 0.00478 -3.13813 D82 -0.00576 0.00005 0.00275 0.00038 0.00313 -0.00262 D83 0.00136 0.00002 0.00123 0.00017 0.00140 0.00276 D84 3.13851 -0.00002 -0.00009 -0.00016 -0.00025 3.13826 D85 0.00321 -0.00002 -0.00028 -0.00014 -0.00043 0.00278 D86 3.13860 0.00003 0.00048 0.00012 0.00060 3.13920 D87 -3.12644 -0.00006 -0.00130 -0.00020 -0.00150 -3.12795 D88 0.00895 -0.00001 -0.00054 0.00006 -0.00048 0.00847 D89 3.13920 0.00005 0.00113 0.00034 0.00148 3.14068 D90 -0.00084 0.00004 0.00092 0.00025 0.00117 0.00032 D91 0.00377 0.00001 0.00037 0.00008 0.00046 0.00423 D92 -3.13628 -0.00001 0.00016 -0.00001 0.00015 -3.13613 D93 -3.14126 -0.00004 -0.00069 -0.00024 -0.00093 3.14100 D94 0.00106 -0.00000 0.00016 -0.00004 0.00012 0.00118 D95 -0.00121 -0.00002 -0.00047 -0.00015 -0.00062 -0.00184 D96 3.14111 0.00001 0.00038 0.00005 0.00043 3.14154 D97 0.00094 -0.00001 -0.00061 -0.00007 -0.00067 0.00027 D98 -3.13618 0.00004 0.00071 0.00027 0.00098 -3.13520 D99 -3.14138 -0.00004 -0.00146 -0.00027 -0.00173 3.14007 D100 0.00468 0.00000 -0.00015 0.00007 -0.00008 0.00460 D101 -3.11988 0.00000 0.00348 0.00046 0.00394 -3.11594 D102 0.01457 0.00006 0.00509 0.00019 0.00527 0.01984 D103 -0.00517 -0.00004 0.00195 0.00049 0.00244 -0.00273 D104 3.12928 0.00001 0.00356 0.00022 0.00377 3.13306 D105 0.00046 0.00014 -0.00463 -0.00137 -0.00601 -0.00555 D106 3.11963 -0.00003 -0.00352 -0.00054 -0.00407 3.11556 D107 -3.11378 0.00020 -0.00303 -0.00141 -0.00444 -3.11822 D108 0.00539 0.00003 -0.00193 -0.00058 -0.00250 0.00289 D109 3.14114 0.00005 0.00004 0.00009 0.00014 3.14127 D110 0.00106 0.00002 -0.00049 -0.00004 -0.00053 0.00053 D111 0.00674 -0.00000 -0.00158 0.00037 -0.00121 0.00553 D112 -3.13334 -0.00004 -0.00211 0.00024 -0.00188 -3.13522 D113 -3.13691 -0.00002 -0.00165 -0.00049 -0.00214 -3.13905 D114 0.00019 -0.00004 -0.00052 -0.00010 -0.00062 -0.00043 D115 0.00316 0.00001 -0.00112 -0.00035 -0.00147 0.00169 D116 3.14027 -0.00001 0.00001 0.00003 0.00004 3.14031 D117 -0.00302 -0.00002 0.00117 0.00027 0.00145 -0.00157 D118 3.13414 -0.00006 0.00144 0.00052 0.00196 3.13610 D119 -3.14007 -0.00000 0.00003 -0.00012 -0.00009 -3.14016 D120 -0.00291 -0.00004 0.00030 0.00013 0.00043 -0.00248 D121 3.11818 -0.00016 0.00147 0.00102 0.00249 3.12067 D122 -0.00129 -0.00000 0.00036 0.00020 0.00056 -0.00073 D123 -0.01908 -0.00012 0.00121 0.00077 0.00198 -0.01709 D124 -3.13854 0.00004 0.00010 -0.00004 0.00005 -3.13849 Item Value Threshold Converged? Maximum Force 0.000724 0.000002 NO RMS Force 0.000187 0.000001 NO Maximum Displacement 0.580045 0.000006 NO RMS Displacement 0.079553 0.000004 NO Predicted change in Energy=-1.753053D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898410 8.116615 6.734439 2 9 0 -1.928539 10.850835 2.923578 3 9 0 2.382775 9.438759 -0.056986 4 8 0 1.152812 8.373957 4.450354 5 7 0 1.104139 11.247181 4.993934 6 7 0 2.293838 10.994395 5.599407 7 7 0 2.452536 12.808598 4.233244 8 7 0 -0.470608 7.312801 6.512278 9 7 0 3.603682 4.021601 12.064190 10 6 0 3.056943 11.961273 5.107816 11 6 0 1.224257 12.320921 4.184497 12 6 0 -0.026863 10.363827 5.170177 13 6 0 0.007188 9.154605 4.200291 14 6 0 -1.288508 8.298879 4.393853 15 6 0 -1.275392 7.072547 3.482416 16 6 0 -1.428277 7.880488 5.827552 17 6 0 -2.148766 7.402828 8.099036 18 6 0 -0.855495 7.037089 7.807374 19 6 0 2.843974 4.536667 11.340058 20 6 0 0.090817 6.398697 8.723711 21 6 0 -0.207205 6.244754 10.087202 22 6 0 0.688638 5.635301 10.947370 23 6 0 1.917968 5.163711 10.458533 24 6 0 2.228696 5.315094 9.098691 25 6 0 1.323102 5.925252 8.246928 26 6 0 0.112140 9.643468 2.765217 27 6 0 1.213160 9.303667 1.977401 28 6 0 1.309208 9.782674 0.679635 29 6 0 0.343174 10.601630 0.114276 30 6 0 -0.757797 10.950116 0.889153 31 6 0 -0.851069 10.470164 2.185341 32 1 0 4.092888 12.059389 5.401825 33 1 0 0.397064 12.705773 3.602909 34 1 0 1.011471 7.942976 5.311718 35 1 0 -2.146220 8.927918 4.136880 36 1 0 -2.696397 7.277653 9.021973 37 1 0 -1.147204 6.614821 10.484504 38 1 0 0.449208 5.523529 11.999414 39 1 0 3.177946 4.951295 8.719897 40 1 0 1.560865 6.036877 7.194691 41 1 0 1.990534 8.670993 2.386538 42 1 0 0.454702 10.956874 -0.903535 43 1 0 -1.541995 11.591197 0.503057 44 1 0 -0.940182 10.945897 5.028841 45 1 0 -0.002639 10.004541 6.201669 46 1 0 -0.397438 6.456312 3.689379 47 1 0 -2.169979 6.465291 3.637233 48 1 0 -1.244102 7.373279 2.432001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.789496 0.000000 3 F 8.704162 5.428181 0.000000 4 O 4.657862 4.238005 4.791944 0.000000 5 N 5.371238 3.693317 5.515169 2.924596 0.000000 6 N 6.043952 5.000913 5.867087 3.080415 1.358633 7 N 7.543428 4.974121 5.455892 4.626279 2.198829 8 N 2.567040 5.246142 7.471059 2.830738 4.501615 9 N 9.351610 12.680485 13.332635 9.106057 10.413705 10 C 7.272794 5.555087 5.787293 4.114220 2.082389 11 C 6.416758 3.700160 5.257300 3.956553 1.350013 12 C 3.967702 2.983413 5.829695 2.422677 1.445870 13 C 3.992722 2.873018 4.883500 1.408686 2.492397 14 C 2.846638 3.013939 5.881124 2.443128 3.844130 15 C 3.781523 3.874837 5.613244 2.920059 5.037302 16 C 1.743414 4.184052 7.181930 2.966852 4.294492 17 C 1.712771 6.222750 9.549899 5.015615 5.916257 18 C 2.547561 6.288683 8.837566 4.134017 5.429593 19 C 8.185520 11.553473 12.415145 8.065535 9.398474 20 C 3.980443 7.585570 9.570564 4.826082 6.200472 21 C 4.689080 8.688871 10.945968 6.177153 7.258463 22 C 6.064044 9.921323 11.765724 7.065898 8.192023 23 C 6.766537 10.193848 11.360820 6.854879 8.217832 24 C 6.302811 9.276802 10.042648 5.667558 7.300912 25 C 4.991079 7.948119 9.078691 4.520966 6.241221 26 C 5.210510 2.376380 3.628019 2.352518 2.919441 27 C 6.398712 3.627568 2.350528 2.642631 3.590070 28 C 7.559130 4.081575 1.346639 4.028307 4.560702 29 C 7.778800 3.621459 2.354054 4.941620 4.980649 30 C 6.839468 2.349336 3.611450 4.792617 4.517110 31 C 5.515895 1.360458 4.068117 3.679661 3.509243 32 H 8.136313 6.622680 6.292123 4.809548 3.123889 33 H 6.459645 3.051346 5.292567 4.478163 2.135977 34 H 4.164308 4.775198 5.739410 0.973484 3.320744 35 H 2.823352 2.284097 6.193647 3.359874 4.083914 36 H 2.444889 7.109688 10.625247 6.076019 6.813686 37 H 4.402851 8.701833 11.469891 6.692952 7.528191 38 H 6.756524 10.789099 12.822812 8.099896 9.070054 39 H 7.133260 9.719983 9.889555 5.834791 7.604055 40 H 4.941890 7.320692 8.052028 3.627649 5.674434 41 H 6.566076 4.516553 2.591164 2.247074 3.771067 42 H 8.811871 4.509754 2.595917 5.985227 5.940217 43 H 7.262417 2.560562 4.511148 5.761403 5.223825 44 H 3.840385 2.327663 6.259325 3.366028 2.066698 45 H 3.497656 3.895020 6.721687 2.657250 2.056146 46 H 4.275963 4.716202 5.537132 2.580644 5.187390 47 H 3.584713 4.449786 6.573914 3.917284 5.952055 48 H 4.669074 3.578198 4.859579 3.289423 5.204310 6 7 8 9 10 6 N 0.000000 7 N 2.276603 0.000000 8 N 4.693573 6.628917 0.000000 9 N 9.598384 11.826249 7.632534 0.000000 10 C 1.326215 1.359464 6.002035 10.570169 0.000000 11 C 2.214870 1.322450 5.776885 11.688882 2.083412 12 C 2.442848 3.605852 3.362574 10.046498 3.473555 13 C 3.251326 4.396871 2.994296 10.056013 4.242876 14 C 4.642453 5.861635 2.475689 10.052995 5.727636 15 C 5.709811 6.882112 3.144115 10.332497 6.731322 16 C 4.858251 6.472155 1.306999 8.894227 6.106392 17 C 6.235721 8.083234 2.311302 7.761817 7.538317 18 C 5.518486 7.551675 1.378923 6.862793 6.844149 19 C 8.657943 10.912601 6.480806 1.169110 9.695926 20 C 5.977877 8.174890 2.457890 5.399038 7.267383 21 C 6.996757 9.188422 3.740346 4.834641 8.253941 22 C 7.739332 9.982335 4.881383 3.514086 8.929008 23 C 7.599293 9.873413 5.088892 2.593103 8.725497 24 C 6.671108 8.937297 4.238704 3.515380 7.796459 25 C 5.800681 8.047716 2.855119 4.836985 7.020953 26 C 3.823277 4.201263 4.451075 11.413464 4.419486 27 C 4.140695 4.348497 5.231035 11.634352 4.501322 28 C 5.161581 4.805367 6.579341 12.963899 5.235423 29 C 5.834897 5.126989 7.239687 14.025982 5.843681 30 C 5.612570 4.994311 6.703139 13.853097 5.776833 31 C 4.671307 4.536076 5.369923 12.610331 5.102629 32 H 2.099960 2.148871 6.677477 10.451434 1.081318 33 H 3.242310 2.152408 6.188815 12.541552 3.145470 34 H 3.322407 5.187875 2.008737 8.227553 4.513562 35 H 5.111109 6.018100 3.325476 10.953337 6.100563 36 H 7.101448 8.946216 3.354689 7.716733 8.387959 37 H 7.408482 9.507852 4.089442 5.638361 8.669959 38 H 8.619346 10.835079 5.844332 3.494380 9.784629 39 H 6.858437 9.077085 4.874653 3.497125 7.886796 40 H 5.259198 7.444558 2.494104 5.652120 6.456916 41 H 3.976521 4.554508 4.992358 10.857074 4.400968 42 H 6.758113 5.814355 8.314430 15.039149 6.626976 43 H 6.406448 5.599343 7.454078 14.745731 6.518512 44 H 3.284324 3.951350 3.952274 10.866864 4.124832 45 H 2.572224 4.214893 2.749715 9.119774 3.792936 46 H 5.611183 6.983529 2.950879 9.595533 6.652016 47 H 6.654966 7.871494 3.445580 10.503352 7.725876 48 H 5.971764 6.815593 4.153385 11.292202 6.834374 11 12 13 14 15 11 C 0.000000 12 C 2.523308 0.000000 13 C 3.392207 1.550503 0.000000 14 C 4.747067 2.541346 1.564788 0.000000 15 C 5.855476 3.903830 2.548592 1.527999 0.000000 16 C 5.427063 2.926273 2.516329 1.500027 2.485117 17 C 7.133620 4.674206 4.787178 3.907855 4.710101 18 C 6.735688 4.325347 4.270730 3.664934 4.345438 19 C 10.696736 8.959070 8.963759 8.915235 9.227264 20 C 7.547310 5.325759 5.297485 4.925536 5.458184 21 C 8.591323 6.416886 6.570305 6.148404 6.741622 22 C 9.524750 7.499791 7.640219 7.345226 7.851664 23 C 9.543083 7.667483 7.664457 7.542620 7.906163 24 C 8.616253 6.783102 6.608423 6.588566 6.849074 25 C 7.577447 5.566844 5.341874 5.225017 5.546984 26 C 3.227990 2.514374 1.519684 2.534203 3.008197 27 C 3.738344 3.585445 2.533343 3.620384 3.665495 28 C 4.328276 4.720995 3.805883 4.769191 4.677662 29 C 4.505437 5.074999 4.347677 5.126386 5.139898 30 C 4.082516 4.382370 3.843527 4.426470 4.693449 31 C 3.424748 3.098366 2.554863 3.127836 3.661455 32 H 3.127193 4.461047 5.155036 6.642053 7.574375 33 H 1.081944 2.849694 3.622108 4.784084 5.877488 34 H 4.525739 2.637933 1.926628 2.501808 3.055116 35 H 4.782766 2.760655 2.166236 1.094256 2.151527 36 H 8.012943 5.611347 5.837888 4.944143 5.722589 37 H 8.824596 6.599415 6.875642 6.320763 7.018203 38 H 10.386442 8.384128 8.614314 8.280506 8.826832 39 H 8.871198 7.222660 6.938901 7.061883 7.194660 40 H 6.975944 5.034088 4.593535 4.591326 4.785180 41 H 4.140267 3.832000 2.730795 3.862628 3.797664 42 H 5.323617 6.121568 5.431159 6.177867 6.108829 43 H 4.662365 5.058070 4.691108 5.103127 5.419028 44 H 2.699705 1.092215 2.189231 2.744311 4.184093 45 H 3.307549 1.092543 2.174397 2.798382 4.196525 46 H 6.104808 4.195089 2.775885 2.164566 1.092420 47 H 6.790342 4.705470 3.505639 2.170602 1.092252 48 H 5.800276 4.233516 2.804585 2.169693 1.093064 16 17 18 19 20 16 C 0.000000 17 C 2.430412 0.000000 18 C 2.226902 1.375275 0.000000 19 C 7.734403 6.606554 5.693685 0.000000 20 C 3.590416 2.532633 1.463805 4.229929 0.000000 21 C 4.723480 3.010581 2.499138 3.714418 1.404145 22 C 5.977853 4.391813 3.769474 2.450852 2.425865 23 C 6.326470 5.207609 4.269695 1.423994 2.805936 24 C 5.536700 4.951779 3.760985 2.451171 2.425970 25 C 4.152881 3.776106 2.485091 3.716002 1.403566 26 C 3.854721 6.211424 5.757853 10.347475 6.784736 27 C 4.881218 7.238104 6.588269 10.632177 7.430424 28 C 6.132958 8.524597 7.939070 11.980013 8.811522 29 C 6.571467 8.955361 8.563090 13.002152 9.583877 30 C 5.853200 8.154782 7.948780 12.779926 9.100322 31 C 4.506140 6.787073 6.587357 11.518185 7.759786 32 H 6.937414 8.241162 7.449608 9.665079 7.687323 33 H 5.618210 7.403893 7.168013 11.514562 8.129921 34 H 2.494466 4.248294 3.245688 7.162534 3.856695 35 H 2.114456 4.245538 4.325937 9.801577 5.695640 36 H 3.489393 1.080454 2.218568 6.601684 2.937701 37 H 4.834058 2.704540 2.725881 4.580415 2.163284 38 H 6.868194 5.049176 4.643955 2.672743 3.409486 39 H 6.177631 5.896554 4.631618 2.673705 3.409597 40 H 3.768679 4.055247 2.686001 4.591412 2.151710 41 H 4.914646 7.167613 6.336796 9.898815 6.995142 42 H 7.636576 10.022753 9.641642 14.029727 10.658014 43 H 6.490959 8.695373 8.635058 13.654439 9.859376 44 H 3.205138 4.841499 4.796478 9.758562 5.949122 45 H 2.585344 3.869725 3.480147 8.025204 4.401311 46 H 2.768157 4.838194 4.183898 8.527877 5.058282 47 H 2.711163 4.559289 4.409636 9.391104 5.566677 48 H 3.438161 5.738865 5.399877 10.203539 6.505185 21 22 23 24 25 21 C 0.000000 22 C 1.383422 0.000000 23 C 2.413069 1.404496 0.000000 24 C 2.788375 2.427329 1.403082 0.000000 25 C 2.414649 2.789086 2.413505 1.384880 0.000000 26 C 8.078657 9.129369 9.083851 7.957859 6.733552 27 C 8.783123 9.705276 9.463910 8.225132 7.122692 28 C 10.164580 11.091086 10.832001 9.575240 8.493752 29 C 10.896997 11.922236 11.792142 10.593506 9.432328 30 C 10.346386 11.467658 11.498489 10.395631 9.149659 31 C 8.983767 10.125204 10.211353 9.157189 7.882010 32 H 8.617050 9.143899 8.823319 7.913757 7.307117 33 H 9.173657 10.198907 10.305117 9.390455 8.270425 34 H 5.212905 6.098374 5.919101 4.767449 3.575442 35 H 6.809221 8.078399 8.405366 7.537371 6.159927 36 H 2.897873 4.226457 5.274924 5.302270 4.311155 37 H 1.085539 2.131671 3.391411 3.873818 3.403625 38 H 2.146532 1.084720 2.158944 3.409430 3.873787 39 H 3.873217 3.409715 2.157666 1.084855 2.147728 40 H 3.396455 3.873583 3.397442 2.142939 1.084525 41 H 8.367611 9.175958 8.801330 7.508114 6.506053 42 H 11.976581 12.992991 12.837386 11.619865 10.478660 43 H 11.055404 12.228332 12.344855 11.291258 10.013953 44 H 6.944424 8.116925 8.431148 7.636191 6.378513 45 H 5.410657 6.487665 6.726311 5.946638 4.751976 46 H 6.404146 7.384583 7.270033 6.120427 4.900361 47 H 6.745607 7.892951 8.058260 7.106253 5.808834 48 H 7.807101 8.903233 8.905397 7.793665 6.519256 26 27 28 29 30 26 C 0.000000 27 C 1.395838 0.000000 28 C 2.408734 1.386675 0.000000 29 C 2.828240 2.431629 1.386918 0.000000 30 C 2.446168 2.789220 2.383134 1.390689 0.000000 31 C 1.395512 2.380125 2.721504 2.394329 1.385337 32 H 5.351143 5.254856 5.935603 6.644064 6.717428 33 H 3.187574 3.857799 4.233444 4.074418 3.432275 34 H 3.191416 3.606914 4.992927 5.876093 5.633141 35 H 2.737455 4.011230 4.962170 5.017942 4.069980 36 H 7.254788 8.307549 9.587210 9.981728 9.131699 37 H 8.387254 9.228868 10.592672 11.209706 10.536469 38 H 10.117208 10.738427 12.125069 12.924971 12.423470 39 H 8.177644 8.262250 9.564528 10.677965 10.620569 40 H 5.892923 6.165463 7.519327 8.511875 8.323216 41 H 2.148830 1.082580 2.147919 3.406513 3.871678 42 H 3.911793 3.407073 2.148338 1.083778 2.164239 43 H 3.412797 3.872643 3.381020 2.164315 1.083984 44 H 2.815617 4.079839 5.032736 5.091019 4.143706 45 H 3.457275 4.451273 5.680055 6.126374 5.448597 46 H 3.357336 3.692198 4.799571 5.523905 5.307109 47 H 4.008651 4.717738 5.644214 5.986357 5.446087 48 H 2.665367 3.157720 3.923692 4.279433 3.925639 31 32 33 34 35 31 C 0.000000 32 H 6.108528 0.000000 33 H 2.926651 4.160892 0.000000 34 H 4.430572 5.142772 5.097231 0.000000 35 H 2.804362 7.094552 4.585369 3.510181 0.000000 36 H 7.767683 9.058966 8.270444 5.287432 5.185577 37 H 9.155734 9.106894 9.318842 5.760346 6.829406 38 H 11.066885 9.976074 11.049373 7.134083 8.952405 39 H 9.454697 7.897576 9.697876 5.025878 8.072442 40 H 7.110910 6.774671 7.663518 2.735075 5.608102 41 H 3.369303 4.999307 4.505347 3.169424 4.499160 42 H 3.388669 7.362710 4.834253 6.929859 6.023889 43 H 2.136393 7.481246 3.822475 6.553848 4.545637 44 H 2.884398 5.168247 2.630337 3.592562 2.514431 45 H 4.131287 4.651397 3.769612 2.463835 3.165030 46 H 4.310327 7.381732 6.300356 2.612887 3.060610 47 H 4.459431 8.580864 6.747927 3.887040 2.512915 48 H 3.131456 7.698243 5.700873 3.702017 2.477364 36 37 38 39 40 36 H 0.000000 37 H 2.231220 0.000000 38 H 4.673001 2.456502 0.000000 39 H 6.325433 4.958637 4.304498 0.000000 40 H 4.796120 4.300061 4.958293 2.473801 0.000000 41 H 8.242434 8.924701 10.231794 7.440264 5.499229 42 H 11.044537 12.292557 14.000263 11.665911 9.539981 43 H 9.618277 11.160173 13.150959 11.570765 9.233427 44 H 5.699597 6.968884 8.939876 8.155865 5.919850 45 H 4.758819 5.580583 7.341490 6.480192 4.378698 46 H 5.864843 6.838201 8.404974 6.352524 4.037089 47 H 5.471058 6.924850 8.813236 7.531664 5.172837 48 H 6.748780 8.088723 9.890615 8.059662 5.686565 41 42 43 44 45 41 H 0.000000 42 H 4.290526 0.000000 43 H 4.955185 2.523423 0.000000 44 H 4.554783 6.094170 4.610999 0.000000 45 H 4.506253 7.183316 6.112387 1.772192 0.000000 46 H 3.507794 6.486606 6.150586 4.716472 4.365478 47 H 4.872292 6.905204 6.040889 4.850238 4.878523 48 H 3.485542 5.182074 4.647623 4.427137 4.761845 46 47 48 46 H 0.000000 47 H 1.773331 0.000000 48 H 1.771628 1.770388 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390924 0.0705639 0.0647247 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0935565676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.022790 -0.004147 -0.000018 Rot= 1.000000 -0.000110 -0.000153 -0.000812 Ang= -0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3316. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2620 431. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2061 700. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1795.28495210 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000016163 -0.000041603 -0.000044769 2 9 0.000068653 0.000134099 -0.000093016 3 9 0.000108837 -0.000044920 -0.000090957 4 8 0.000039203 0.000084446 -0.000046939 5 7 -0.000073596 -0.000103943 -0.000009818 6 7 0.000105461 0.000143992 0.000047122 7 7 0.000021009 0.000024899 0.000010911 8 7 -0.000047716 0.000160179 -0.000021675 9 7 -0.000062047 0.000023077 -0.000040747 10 6 0.000060427 0.000003006 -0.000054752 11 6 -0.000089761 -0.000261848 0.000035411 12 6 0.000008812 -0.000211941 -0.000118098 13 6 -0.000329304 0.000005260 -0.000015830 14 6 0.000260731 0.000236366 0.000108036 15 6 -0.000048147 -0.000053071 0.000047745 16 6 0.000090960 -0.000020711 -0.000020376 17 6 -0.000051348 -0.000023991 -0.000057410 18 6 0.000085390 -0.000067826 0.000022573 19 6 0.000135903 -0.000046054 0.000085575 20 6 0.000071481 -0.000019227 -0.000027414 21 6 0.000028204 0.000008007 -0.000089631 22 6 0.000095789 -0.000029389 -0.000087205 23 6 -0.000084580 0.000014513 0.000016735 24 6 -0.000037090 -0.000004593 0.000070862 25 6 -0.000149309 0.000065681 0.000032161 26 6 0.000037476 -0.000023803 -0.000003275 27 6 0.000097269 0.000028715 0.000072260 28 6 -0.000257062 0.000119986 0.000162953 29 6 0.000161301 -0.000048550 -0.000075170 30 6 -0.000027387 -0.000036465 0.000078292 31 6 -0.000111293 -0.000033828 -0.000045728 32 1 0.000025962 0.000022700 0.000020362 33 1 -0.000116433 0.000074067 0.000035233 34 1 -0.000042096 -0.000076832 0.000080810 35 1 0.000021186 0.000032904 0.000032267 36 1 0.000004868 0.000013389 0.000000479 37 1 -0.000013418 0.000015715 0.000013104 38 1 0.000021281 -0.000013961 0.000005370 39 1 -0.000011986 -0.000003439 0.000012746 40 1 0.000022352 0.000011068 -0.000019566 41 1 -0.000011569 0.000002890 -0.000012462 42 1 -0.000018091 0.000005749 0.000018767 43 1 -0.000008564 0.000006136 -0.000014961 44 1 0.000012245 0.000029312 -0.000080806 45 1 0.000032683 -0.000044460 0.000041787 46 1 0.000022250 -0.000008201 -0.000002876 47 1 -0.000030056 -0.000033245 0.000013695 48 1 -0.000002721 -0.000014262 0.000008225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329304 RMS 0.000079951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000442846 RMS 0.000077919 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 18 DE= 2.29D-05 DEPred=-1.75D-04 R=-1.31D-01 Trust test=-1.31D-01 RLast= 2.98D-01 DXMaxT set to 8.92D-02 ITU= -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00000 0.00038 0.00335 0.00431 0.00734 Eigenvalues --- 0.00889 0.01165 0.01242 0.01419 0.01560 Eigenvalues --- 0.01692 0.01751 0.01822 0.01942 0.01998 Eigenvalues --- 0.02048 0.02093 0.02129 0.02134 0.02150 Eigenvalues --- 0.02174 0.02178 0.02188 0.02209 0.02218 Eigenvalues --- 0.02229 0.02232 0.02241 0.02249 0.02257 Eigenvalues --- 0.02357 0.02388 0.02451 0.02470 0.02830 Eigenvalues --- 0.03053 0.04181 0.04759 0.04828 0.05418 Eigenvalues --- 0.05577 0.05608 0.05853 0.06120 0.06179 Eigenvalues --- 0.06891 0.07847 0.09485 0.09576 0.12649 Eigenvalues --- 0.15180 0.15728 0.15936 0.15980 0.15992 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.16007 0.16015 0.16089 0.16221 0.17959 Eigenvalues --- 0.18185 0.18946 0.20545 0.22035 0.22199 Eigenvalues --- 0.22423 0.22973 0.23183 0.23383 0.23699 Eigenvalues --- 0.24151 0.24521 0.24813 0.24987 0.24996 Eigenvalues --- 0.25069 0.25154 0.25717 0.26175 0.26720 Eigenvalues --- 0.27969 0.29107 0.29545 0.30005 0.30781 Eigenvalues --- 0.32422 0.33067 0.33850 0.34429 0.34478 Eigenvalues --- 0.34534 0.34572 0.34931 0.35051 0.35330 Eigenvalues --- 0.35379 0.35405 0.35457 0.35518 0.35539 Eigenvalues --- 0.35690 0.35931 0.36093 0.36192 0.36457 Eigenvalues --- 0.40311 0.40888 0.41459 0.42266 0.42420 Eigenvalues --- 0.42840 0.43994 0.45129 0.46099 0.46255 Eigenvalues --- 0.46686 0.46839 0.47069 0.47386 0.47792 Eigenvalues --- 0.48091 0.48409 0.49176 0.50865 0.52786 Eigenvalues --- 0.53218 0.53911 0.55674 0.58994 0.62677 Eigenvalues --- 0.63743 1.09113 1.25581 Eigenvalue 1 is 3.40D-07 Eigenvector: D15 D16 D30 D31 D14 1 0.27055 0.27009 0.26830 0.26333 0.25893 D32 D33 D34 D36 D35 1 0.25722 0.24366 0.23869 0.23661 0.23257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-9.72682551D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.16317007 RMS(Int)= 0.01152304 Iteration 2 RMS(Cart)= 0.02241532 RMS(Int)= 0.00019035 Iteration 3 RMS(Cart)= 0.00043966 RMS(Int)= 0.00004292 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00004292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29457 -0.00004 0.00000 -0.00222 -0.00221 3.29236 R2 3.23667 -0.00000 0.00000 0.00136 0.00135 3.23802 R3 2.57089 -0.00007 0.00000 0.00342 0.00342 2.57431 R4 2.54478 0.00015 0.00000 -0.00128 -0.00128 2.54350 R5 2.66203 -0.00000 0.00000 -0.00137 -0.00137 2.66066 R6 1.83962 0.00011 0.00000 -0.00162 -0.00162 1.83800 R7 2.56744 0.00013 0.00000 -0.00190 -0.00188 2.56556 R8 2.55116 -0.00018 0.00000 0.00146 0.00148 2.55264 R9 2.73230 -0.00011 0.00000 -0.00319 -0.00319 2.72911 R10 2.50618 0.00005 0.00000 0.00071 0.00069 2.50688 R11 2.56901 -0.00000 0.00000 0.00004 0.00001 2.56903 R12 2.49907 0.00006 0.00000 -0.00211 -0.00212 2.49695 R13 2.46987 -0.00011 0.00000 0.00070 0.00070 2.47057 R14 2.60579 -0.00004 0.00000 -0.00085 -0.00085 2.60493 R15 2.20930 -0.00008 0.00000 -0.00054 -0.00054 2.20875 R16 2.04340 0.00004 0.00000 -0.00005 -0.00005 2.04334 R17 2.04458 0.00009 0.00000 0.00019 0.00019 2.04477 R18 2.93003 -0.00031 0.00000 -0.00012 -0.00012 2.92991 R19 2.06399 0.00001 0.00000 0.00146 0.00146 2.06544 R20 2.06461 0.00005 0.00000 0.00161 0.00161 2.06621 R21 2.95702 -0.00033 0.00000 0.00583 0.00583 2.96285 R22 2.87179 0.00004 0.00000 -0.00271 -0.00271 2.86907 R23 2.88750 0.00004 0.00000 -0.00262 -0.00262 2.88488 R24 2.83464 -0.00016 0.00000 -0.00095 -0.00095 2.83369 R25 2.06784 -0.00000 0.00000 0.00197 0.00197 2.06981 R26 2.06437 0.00002 0.00000 -0.00076 -0.00076 2.06361 R27 2.06406 0.00005 0.00000 0.00064 0.00064 2.06469 R28 2.06559 -0.00001 0.00000 -0.00018 -0.00018 2.06541 R29 2.59889 0.00005 0.00000 0.00024 0.00023 2.59912 R30 2.04176 -0.00000 0.00000 -0.00001 -0.00001 2.04176 R31 2.76619 -0.00003 0.00000 0.00048 0.00048 2.76667 R32 2.69096 0.00008 0.00000 0.00172 0.00172 2.69268 R33 2.65345 -0.00006 0.00000 -0.00142 -0.00142 2.65203 R34 2.65236 -0.00013 0.00000 -0.00134 -0.00134 2.65102 R35 2.61429 0.00004 0.00000 0.00056 0.00056 2.61485 R36 2.05137 0.00002 0.00000 0.00069 0.00069 2.05206 R37 2.65411 -0.00012 0.00000 -0.00110 -0.00110 2.65301 R38 2.04982 0.00000 0.00000 0.00011 0.00011 2.04993 R39 2.65144 -0.00005 0.00000 -0.00088 -0.00088 2.65056 R40 2.61704 0.00005 0.00000 0.00042 0.00042 2.61746 R41 2.05008 -0.00002 0.00000 -0.00002 -0.00002 2.05006 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3.11823 -0.00003 0.00000 0.00787 0.00787 3.12610 D56 -1.07028 -0.00003 0.00000 0.00913 0.00913 -1.06116 D57 -1.11929 0.00000 0.00000 0.01756 0.01757 -1.10173 D58 0.97795 -0.00000 0.00000 0.01835 0.01836 0.99631 D59 3.07262 -0.00000 0.00000 0.01961 0.01962 3.09224 D60 3.09200 0.00002 0.00000 0.00634 0.00634 3.09835 D61 -1.09394 0.00001 0.00000 0.00714 0.00713 -1.08680 D62 1.00073 0.00002 0.00000 0.00840 0.00839 1.00913 D63 2.25800 0.00003 0.00000 -0.07335 -0.07335 2.18465 D64 -0.88077 -0.00001 0.00000 -0.05136 -0.05137 -0.93214 D65 -1.87860 0.00009 0.00000 -0.08007 -0.08008 -1.95868 D66 1.26582 0.00005 0.00000 -0.05808 -0.05810 1.20772 D67 0.20374 0.00005 0.00000 -0.07032 -0.07030 0.13344 D68 -2.93503 0.00001 0.00000 -0.04833 -0.04832 -2.98335 D69 -0.00770 0.00001 0.00000 0.00034 0.00032 -0.00738 D70 -3.14073 0.00003 0.00000 -0.00913 -0.00914 3.13332 D71 3.11412 0.00001 0.00000 -0.00001 -0.00002 3.11410 D72 -0.01890 0.00003 0.00000 -0.00948 -0.00948 -0.02839 D73 3.00984 0.00001 0.00000 0.00452 0.00453 3.01436 D74 -0.13248 -0.00001 0.00000 0.01105 0.01106 -0.12142 D75 -0.14076 -0.00001 0.00000 0.01447 0.01447 -0.12629 D76 3.00011 -0.00003 0.00000 0.02100 0.02100 3.02111 D77 3.13659 -0.00003 0.00000 0.00856 0.00856 -3.13804 D78 -0.01600 -0.00002 0.00000 0.00637 0.00637 -0.00963 D79 -0.00429 -0.00001 0.00000 0.00213 0.00213 -0.00217 D80 3.12630 -0.00000 0.00000 -0.00007 -0.00007 3.12624 D81 -3.13813 0.00003 0.00000 -0.00928 -0.00927 3.13578 D82 -0.00262 0.00002 0.00000 -0.00640 -0.00639 -0.00902 D83 0.00276 0.00001 0.00000 -0.00291 -0.00291 -0.00016 D84 3.13826 0.00000 0.00000 -0.00003 -0.00004 3.13823 D85 0.00278 -0.00000 0.00000 0.00056 0.00056 0.00334 D86 3.13920 0.00001 0.00000 -0.00151 -0.00151 3.13769 D87 -3.12795 -0.00001 0.00000 0.00273 0.00274 -3.12521 D88 0.00847 -0.00000 0.00000 0.00067 0.00067 0.00914 D89 3.14068 0.00001 0.00000 -0.00353 -0.00353 3.13715 D90 0.00032 0.00001 0.00000 -0.00250 -0.00249 -0.00217 D91 0.00423 -0.00000 0.00000 -0.00148 -0.00149 0.00274 D92 -3.13613 0.00000 0.00000 -0.00045 -0.00045 -3.13658 D93 3.14100 -0.00000 0.00000 0.00275 0.00275 -3.13944 D94 0.00118 0.00000 0.00000 0.00065 0.00065 0.00184 D95 -0.00184 -0.00000 0.00000 0.00172 0.00172 -0.00012 D96 3.14154 0.00000 0.00000 -0.00038 -0.00038 3.14116 D97 0.00027 -0.00001 0.00000 0.00101 0.00101 0.00128 D98 -3.13520 0.00000 0.00000 -0.00187 -0.00188 -3.13707 D99 3.14007 -0.00001 0.00000 0.00312 0.00312 -3.14000 D100 0.00460 -0.00000 0.00000 0.00023 0.00023 0.00484 D101 -3.11594 0.00000 0.00000 -0.01241 -0.01242 -3.12836 D102 0.01984 0.00002 0.00000 -0.01220 -0.01220 0.00764 D103 -0.00273 -0.00002 0.00000 -0.00944 -0.00944 -0.01217 D104 3.13306 -0.00001 0.00000 -0.00923 -0.00922 3.12383 D105 -0.00555 0.00005 0.00000 0.01581 0.01581 0.01026 D106 3.11556 -0.00002 0.00000 0.01437 0.01437 3.12994 D107 -3.11822 0.00009 0.00000 0.01269 0.01269 -3.10553 D108 0.00289 0.00002 0.00000 0.01125 0.01126 0.01414 D109 3.14127 0.00002 0.00000 0.00083 0.00083 -3.14108 D110 0.00053 0.00001 0.00000 0.00105 0.00105 0.00157 D111 0.00553 0.00000 0.00000 0.00062 0.00062 0.00614 D112 -3.13522 -0.00001 0.00000 0.00083 0.00083 -3.13439 D113 -3.13905 -0.00000 0.00000 0.00637 0.00637 -3.13268 D114 -0.00043 -0.00001 0.00000 0.00168 0.00168 0.00124 D115 0.00169 0.00001 0.00000 0.00616 0.00616 0.00785 D116 3.14031 -0.00000 0.00000 0.00146 0.00146 -3.14141 D117 -0.00157 -0.00001 0.00000 -0.00454 -0.00454 -0.00612 D118 3.13610 -0.00002 0.00000 -0.00619 -0.00619 3.12991 D119 -3.14016 0.00000 0.00000 0.00022 0.00022 -3.13994 D120 -0.00248 -0.00001 0.00000 -0.00143 -0.00143 -0.00391 D121 3.12067 -0.00007 0.00000 -0.00574 -0.00574 3.11493 D122 -0.00073 -0.00001 0.00000 -0.00427 -0.00426 -0.00499 D123 -0.01709 -0.00005 0.00000 -0.00413 -0.00413 -0.02123 D124 -3.13849 0.00001 0.00000 -0.00266 -0.00266 -3.14115 Item Value Threshold Converged? Maximum Force 0.000443 0.000002 NO RMS Force 0.000078 0.000001 NO Maximum Displacement 1.272312 0.000006 NO RMS Displacement 0.176113 0.000004 NO Predicted change in Energy=-9.368150D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.840860 8.232515 6.763097 2 9 0 -1.773142 10.940958 3.005280 3 9 0 2.423952 9.333709 -0.038448 4 8 0 1.198489 8.321782 4.487843 5 7 0 1.054326 11.314152 4.937911 6 7 0 2.368769 11.091792 5.194767 7 7 0 2.079948 13.069432 4.099738 8 7 0 -0.477632 7.261271 6.518738 9 7 0 3.501114 3.866048 12.077818 10 6 0 2.927960 12.178395 4.678610 11 6 0 0.909710 12.480631 4.272279 12 6 0 0.043517 10.323480 5.225126 13 6 0 0.072678 9.129187 4.236854 14 6 0 -1.240109 8.288683 4.405267 15 6 0 -1.217025 7.058016 3.502236 16 6 0 -1.405364 7.883533 5.839530 17 6 0 -2.117896 7.493038 8.129310 18 6 0 -0.857500 7.034671 7.824318 19 6 0 2.766712 4.416155 11.353816 20 6 0 0.064531 6.358657 8.738828 21 6 0 -0.219923 6.243439 10.108254 22 6 0 0.658242 5.606769 10.967412 23 6 0 1.856443 5.068001 10.472419 24 6 0 2.151657 5.178540 9.105685 25 6 0 1.263903 5.815591 8.254474 26 6 0 0.195833 9.627842 2.808129 27 6 0 1.272890 9.242572 2.008626 28 6 0 1.375578 9.721505 0.711315 29 6 0 0.440720 10.584517 0.159097 30 6 0 -0.631305 10.984939 0.949566 31 6 0 -0.729587 10.505917 2.245342 32 1 0 3.996978 12.332978 4.728546 33 1 0 -0.057706 12.850566 3.959114 34 1 0 1.040406 7.879213 5.339397 35 1 0 -2.083798 8.928627 4.125376 36 1 0 -2.657207 7.421658 9.062811 37 1 0 -1.134660 6.667656 10.511346 38 1 0 0.430411 5.526351 12.024941 39 1 0 3.077442 4.762943 8.722160 40 1 0 1.489603 5.897713 7.196846 41 1 0 2.025802 8.575313 2.407929 42 1 0 0.556802 10.936402 -0.859362 43 1 0 -1.387731 11.666314 0.576934 44 1 0 -0.923994 10.830438 5.185955 45 1 0 0.199122 9.953119 6.242046 46 1 0 -0.355518 6.430119 3.738986 47 1 0 -2.125022 6.464196 3.631345 48 1 0 -1.146917 7.353668 2.452353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.753617 0.000000 3 F 8.671326 5.427994 0.000000 4 O 4.636927 4.229499 4.797194 0.000000 5 N 5.291528 3.445128 5.528307 3.029460 0.000000 6 N 6.146166 4.687433 5.520910 3.089054 1.357637 7 N 7.396188 4.535917 5.585567 4.844355 2.198963 8 N 2.566685 5.250032 7.463973 2.838768 4.612132 9 N 9.355903 12.656345 13.336398 9.097438 10.603740 10 C 7.293446 5.141172 5.531447 4.230949 2.079581 11 C 6.190108 3.342689 5.547830 4.174432 1.350796 12 C 3.880350 2.934151 5.861001 2.425767 1.444182 13 C 3.959120 2.864671 4.883495 1.407959 2.495834 14 C 2.850424 3.046088 5.853548 2.440220 3.834267 15 C 3.827467 3.953918 5.565243 2.898833 5.033378 16 C 1.742243 4.185222 7.163610 2.966340 4.316497 17 C 1.713488 6.185685 9.525163 4.994548 5.903299 18 C 2.548477 6.270614 8.824771 4.125022 5.504578 19 C 8.190492 11.527418 12.413038 8.053250 9.574887 20 C 3.981979 7.566248 9.563388 4.817738 6.323259 21 C 4.692101 8.656294 10.931396 6.157956 7.353115 22 C 6.067497 9.887403 11.753160 7.046132 8.311798 23 C 6.770367 10.169743 11.357669 6.843620 8.383828 24 C 6.303944 9.264149 10.047624 5.666831 7.498014 25 C 4.991473 7.940218 9.082700 4.524686 6.424772 26 C 5.177858 2.374869 3.626848 2.352138 2.848969 27 C 6.367743 3.627139 2.350269 2.645734 3.594430 28 C 7.524594 4.082129 1.345963 4.031470 4.528117 29 C 7.740381 3.623395 2.353031 4.942897 4.872981 30 C 6.801112 2.351953 3.610724 4.791655 4.342422 31 C 5.480506 1.362267 4.066273 3.676511 3.329492 32 H 8.228561 6.180748 5.847586 4.896854 3.121064 33 H 6.077390 2.738452 5.874301 4.729426 2.134298 34 H 4.149213 4.768484 5.740294 0.972626 3.458352 35 H 2.831128 2.323919 6.149905 3.357536 4.024769 36 H 2.445383 7.061212 10.597501 6.050367 6.778037 37 H 4.405595 8.660820 11.448568 6.668006 7.579233 38 H 6.761030 10.748390 12.806074 8.075408 9.171363 39 H 7.134574 9.714872 9.902889 5.841681 7.831467 40 H 4.938861 7.324551 8.064029 3.646856 5.884732 41 H 6.539831 4.514983 2.591998 2.252724 3.853027 42 H 8.772514 4.512662 2.593987 5.986702 5.830832 43 H 7.222962 2.563503 4.510950 5.759309 5.010567 44 H 3.593182 2.342779 6.383051 3.359412 2.051647 45 H 3.531779 3.916925 6.691647 2.595616 2.069917 46 H 4.309385 4.784940 5.515913 2.560100 5.222917 47 H 3.667049 4.534002 6.511117 3.902555 5.944530 48 H 4.714269 3.683277 4.782860 3.252905 5.168065 6 7 8 9 10 6 N 0.000000 7 N 2.278939 0.000000 8 N 4.952554 6.791724 0.000000 9 N 10.043405 12.262616 7.632911 0.000000 10 C 1.326582 1.359472 6.257975 11.143245 0.000000 11 C 2.215561 1.321331 5.849189 11.910199 2.080814 12 C 2.449086 3.599139 3.364841 10.030593 3.472666 13 C 3.168825 4.424191 2.999825 10.046667 4.200650 14 C 4.637319 5.828523 2.470568 10.045244 5.707660 15 C 5.656318 6.882162 3.112443 10.295149 6.692013 16 C 4.995270 6.485971 1.307371 8.895501 6.210578 17 C 6.456991 8.059498 2.310438 7.766533 7.701985 18 C 5.812364 7.675899 1.378472 6.865126 7.119205 19 C 9.091555 11.312492 6.480619 1.168821 10.238982 20 C 6.346058 8.403426 2.457123 5.401116 7.652056 21 C 7.372259 9.380077 3.739922 4.835006 8.637935 22 C 8.144618 10.240973 4.880398 3.513550 9.374803 23 C 8.025094 10.231515 5.088214 2.593635 9.234396 24 C 7.092882 9.345096 4.235945 3.518130 8.318631 25 C 6.198455 8.399165 2.852317 4.839813 7.486065 26 C 3.544128 4.130701 4.452285 11.403960 4.179539 27 C 3.843444 4.434969 5.227906 11.630160 4.299667 28 C 4.792229 4.815202 6.573683 12.961546 4.917889 29 C 5.415965 4.938676 7.234112 14.019977 5.399334 30 C 5.199384 4.649687 6.701120 13.841730 5.291359 31 C 4.317657 4.231297 5.371511 12.596201 4.700599 32 H 2.099754 2.147735 6.996366 11.222593 1.081290 33 H 3.241590 2.153425 6.161837 12.621415 3.143834 34 H 3.479387 5.436523 2.019193 8.219908 4.741569 35 H 5.064408 5.872283 3.329869 10.957293 5.998732 36 H 7.327488 8.886511 3.353889 7.723830 8.546453 37 H 7.753258 9.613800 4.089618 5.638550 8.994106 38 H 9.021232 11.064713 5.844035 3.491220 10.220373 39 H 7.280045 9.558218 4.871885 3.499194 8.447578 40 H 5.635575 7.834165 2.487797 5.656653 6.917901 41 H 3.770512 4.802318 4.989252 10.856356 4.353400 42 H 6.321381 5.609142 8.307407 15.034278 6.150941 43 H 5.980448 5.138452 7.452364 14.731439 5.975883 44 H 3.303131 3.900850 3.835949 10.750911 4.112413 45 H 2.664721 4.223552 2.789373 9.056038 3.852629 46 H 5.592158 7.081109 2.903919 9.538563 6.686314 47 H 6.637250 7.844125 3.418517 10.476005 7.699446 48 H 5.818458 6.767310 4.122132 11.243543 6.696181 11 12 13 14 15 11 C 0.000000 12 C 2.512271 0.000000 13 C 3.454570 1.550441 0.000000 14 C 4.712943 2.541704 1.567871 0.000000 15 C 5.875433 3.901355 2.548087 1.526610 0.000000 16 C 5.380441 2.903461 2.510943 1.499522 2.485939 17 C 6.994223 4.595366 4.756765 3.907948 4.733987 18 C 6.737840 4.287644 4.257009 3.661809 4.337072 19 C 10.891849 8.937176 8.951069 8.906931 9.192219 20 C 7.625153 5.297770 5.286178 4.920045 5.436303 21 C 8.616103 6.368758 6.548778 6.143929 6.730321 22 C 9.598855 7.456480 7.619102 7.338811 7.832726 23 C 9.710052 7.644661 7.652275 7.534703 7.873361 24 C 8.844477 6.780369 6.605701 6.578070 6.802874 25 C 7.772135 5.566629 5.342304 5.215617 5.502944 26 C 3.285081 2.519720 1.518249 2.531033 3.013629 27 C 3.967499 3.609099 2.533449 3.601244 3.633570 28 C 4.528827 4.744603 3.804972 4.747640 4.648118 29 C 4.553401 5.088277 4.345290 5.111360 5.134287 30 C 3.956292 4.378736 3.840009 4.425190 4.720161 31 C 3.270361 3.083842 2.550517 3.137202 3.702081 32 H 3.124293 4.462570 5.089810 6.624795 7.517638 33 H 1.082043 2.828285 3.734006 4.733699 5.925065 34 H 4.725343 2.642213 1.927313 2.498202 3.024156 35 H 4.647515 2.771377 2.168650 1.095298 2.153784 36 H 7.827214 5.517454 5.801533 4.944958 5.755549 37 H 8.769041 6.534315 6.847339 6.318469 7.020455 38 H 10.425713 8.330643 8.588521 8.275297 8.814564 39 H 9.168599 7.235573 6.943390 7.050365 7.138446 40 H 7.226629 5.056309 4.605611 4.578316 4.724646 41 H 4.469113 3.862919 2.732477 3.838970 3.743744 42 H 5.370562 6.136785 5.428795 6.160814 6.100154 43 H 4.426842 5.045529 4.686665 5.107477 5.461039 44 H 2.630667 1.092986 2.188242 2.677670 4.141490 45 H 3.282260 1.093392 2.171554 2.866267 4.230089 46 H 6.204344 4.186418 2.777803 2.163491 1.092016 47 H 6.768890 4.704972 3.506951 2.170433 1.092588 48 H 5.816149 4.233814 2.797199 2.167213 1.092968 16 17 18 19 20 16 C 0.000000 17 C 2.429666 0.000000 18 C 2.227129 1.375398 0.000000 19 C 7.735391 6.612415 5.696393 0.000000 20 C 3.590511 2.534032 1.464058 4.232405 0.000000 21 C 4.724107 3.013307 2.499784 3.716231 1.403394 22 C 5.978067 4.395426 3.770334 2.452043 2.425780 23 C 6.326947 5.212133 4.271500 1.424905 2.807503 24 C 5.535084 4.953715 3.760605 2.452267 2.425563 25 C 4.151304 3.777043 2.484258 3.717899 1.402859 26 C 3.846537 6.182694 5.744232 10.334402 6.773331 27 C 4.867839 7.212563 6.575383 10.623482 7.421100 28 C 6.116402 8.496887 7.924678 11.972670 8.801623 29 C 6.555201 8.923455 8.546484 12.991561 9.571374 30 C 5.842058 8.121087 7.932087 12.764947 9.086214 31 C 4.500196 6.754696 6.571977 11.501026 7.745693 32 H 7.086406 8.507755 7.824437 10.396338 8.199940 33 H 5.479377 7.094930 7.028806 11.567119 8.062599 34 H 2.496386 4.231739 3.238847 7.151653 3.849748 35 H 2.119155 4.253653 4.332787 9.805110 5.701228 36 H 3.488549 1.080451 2.218686 6.610647 2.939863 37 H 4.835028 2.705938 2.726103 4.582545 2.162258 38 H 6.869183 5.053480 4.645317 2.672311 3.409565 39 H 6.176017 5.898849 4.631483 2.672532 3.409430 40 H 3.763857 4.053221 2.682403 4.594172 2.149653 41 H 4.901769 7.146730 6.326474 9.893252 6.988593 42 H 7.618744 9.990345 9.624451 14.019951 10.645344 43 H 6.481101 8.659548 8.617299 13.636913 9.843618 44 H 3.056653 4.607274 4.623118 9.633630 5.796284 45 H 2.649449 3.870702 3.483873 7.961198 4.378607 46 H 2.761680 4.848785 4.160216 8.472898 5.017965 47 H 2.721857 4.614137 4.417361 9.368036 5.558027 48 H 3.438099 5.761082 5.389205 10.157830 6.478999 21 22 23 24 25 21 C 0.000000 22 C 1.383717 0.000000 23 C 2.413621 1.403914 0.000000 24 C 2.786314 2.424808 1.402615 0.000000 25 C 2.412735 2.787555 2.414388 1.385100 0.000000 26 C 8.057225 9.108060 9.071445 7.954921 6.733254 27 C 8.765116 9.687967 9.455335 8.225378 7.124247 28 C 10.146183 11.073985 10.824300 9.576340 8.495169 29 C 10.875070 11.901469 11.781376 10.592136 9.431618 30 C 10.321465 11.443115 11.484066 10.391412 9.147440 31 C 8.958452 10.099615 10.195257 9.151329 7.879266 32 H 9.154562 9.762812 9.505464 8.587813 7.897987 33 H 9.027313 10.104525 10.327411 9.498867 8.347913 34 H 5.196747 6.081497 5.909039 4.765862 3.578570 35 H 6.817558 8.084984 8.409214 7.536956 6.160158 36 H 2.901983 4.232438 5.282020 5.306467 4.313695 37 H 1.085904 2.132599 3.392213 3.872109 3.401851 38 H 2.147286 1.084777 2.157308 3.406716 3.872310 39 H 3.871142 3.406717 2.155760 1.084845 2.148423 40 H 3.393862 3.872076 3.398878 2.144573 1.084556 41 H 8.353198 9.162271 8.795789 7.510915 6.509888 42 H 11.954740 12.972581 12.827176 11.618894 10.477820 43 H 11.028029 12.201071 12.328139 11.285304 10.010332 44 H 6.765006 7.950813 8.299590 7.534445 6.273069 45 H 5.374467 6.436663 6.671367 5.899952 4.722581 46 H 6.373445 7.345457 7.217149 6.054241 4.836300 47 H 6.754886 7.893010 8.037519 7.064793 5.768780 48 H 7.791326 8.877865 8.863741 7.738127 6.468566 26 27 28 29 30 26 C 0.000000 27 C 1.395596 0.000000 28 C 2.407737 1.386700 0.000000 29 C 2.827113 2.431888 1.386974 0.000000 30 C 2.445430 2.789876 2.383403 1.390833 0.000000 31 C 1.394327 2.379494 2.720343 2.393369 1.384976 32 H 5.045242 4.936520 5.461655 6.048467 6.125268 33 H 3.431472 4.311903 4.732180 4.452362 3.587054 34 H 3.190349 3.606499 4.992547 5.874845 5.631232 35 H 2.724107 3.980772 4.924607 4.984630 4.052644 36 H 7.219981 8.277856 9.555110 9.943689 9.089884 37 H 8.358976 9.204495 10.567303 11.180013 10.503330 38 H 10.090930 10.716652 12.103338 12.898969 12.393036 39 H 8.182095 8.270128 9.573783 10.684993 10.624559 40 H 5.903266 6.176785 7.529708 8.520341 8.331064 41 H 2.148665 1.082384 2.148266 3.406851 3.872124 42 H 3.910641 3.406933 2.147881 1.083770 2.164758 43 H 3.411931 3.873393 3.381748 2.165203 1.084116 44 H 2.890382 4.176487 5.151716 5.214617 4.249298 45 H 3.449290 4.424895 5.659212 6.120400 5.455695 46 H 3.375784 3.681813 4.795488 5.541537 5.348206 47 H 4.009078 4.679571 5.602752 5.967963 5.464453 48 H 2.664849 3.101663 3.873092 4.268255 3.963628 31 32 33 34 35 31 C 0.000000 32 H 5.643126 0.000000 33 H 2.980908 4.159373 0.000000 34 H 4.427824 5.380565 5.274977 0.000000 35 H 2.802902 6.994945 4.417499 3.512231 0.000000 36 H 7.726982 9.337295 7.891652 5.267400 5.194036 37 H 9.122673 9.584903 9.073035 5.740021 6.840575 38 H 11.035498 10.596600 10.905959 7.113687 8.961018 39 H 9.456447 8.608132 9.895727 5.030282 8.069804 40 H 7.118830 7.334308 7.824273 2.752860 5.602639 41 H 3.368358 4.836409 5.002496 3.170026 4.468027 42 H 3.388112 6.708946 5.221049 6.928556 5.987616 43 H 2.136179 6.831941 3.822376 6.551263 4.535514 44 H 2.964846 5.165541 2.517244 3.548541 2.467156 45 H 4.140257 4.730552 3.697694 2.413218 3.277437 46 H 4.356952 7.400486 6.431119 2.570951 3.062481 47 H 4.494858 8.551335 6.720636 3.865184 2.513799 48 H 3.186486 7.512272 5.802809 3.660000 2.481380 36 37 38 39 40 36 H 0.000000 37 H 2.232694 0.000000 38 H 4.679721 2.458250 0.000000 39 H 6.330166 4.956906 4.300921 0.000000 40 H 4.795859 4.297148 4.956843 2.476998 0.000000 41 H 8.218816 8.904664 10.214125 7.450478 5.512783 42 H 11.006034 12.262799 13.974615 11.673508 9.547827 43 H 9.572815 11.123991 13.117227 11.573202 9.240079 44 H 5.445531 6.762612 8.760106 8.082742 5.848154 45 H 4.745906 5.549790 7.286401 6.432233 4.361571 46 H 5.884218 6.821168 8.372068 6.276680 3.955341 47 H 5.540828 6.953893 8.823958 7.475044 5.108739 48 H 6.781132 8.088148 9.872258 7.991717 5.619721 41 42 43 44 45 41 H 0.000000 42 H 4.290442 0.000000 43 H 4.955708 2.525258 0.000000 44 H 4.637274 6.224938 4.707103 0.000000 45 H 4.464926 7.178076 6.127531 1.773811 0.000000 46 H 3.470483 6.502593 6.203368 4.666871 4.357116 47 H 4.814862 6.881806 6.077422 4.787833 4.938622 48 H 3.400078 5.167794 4.708938 4.428341 4.788605 46 47 48 46 H 0.000000 47 H 1.773103 0.000000 48 H 1.770503 1.771404 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2438331 0.0692199 0.0648273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.4534517226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.045734 0.008602 -0.000104 Rot= 0.999998 0.000248 0.000463 0.001793 Ang= 0.21 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1274 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2005. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2765 2653. Error on total polarization charges = 0.00824 SCF Done: E(RM06L) = -1795.28484163 A.U. after 14 cycles NFock= 14 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 -0.000001831 -0.000107626 0.000349603 2 9 0.000163011 -0.000182554 -0.000540684 3 9 0.000649327 -0.000346993 -0.000429127 4 8 0.001288655 0.000449598 -0.000584765 5 7 -0.000507726 0.000465410 -0.001552027 6 7 0.000023807 0.001262645 0.001488748 7 7 0.000825900 -0.000631733 -0.000499555 8 7 0.000432564 0.000581274 0.000080217 9 7 0.000746410 0.000372921 0.000306427 10 6 0.001277196 0.000114047 -0.000465841 11 6 -0.001337498 -0.000263933 0.001230901 12 6 -0.000894370 -0.000257133 -0.000007152 13 6 -0.001023880 -0.000918610 -0.000151519 14 6 0.000241403 0.000619598 -0.000018199 15 6 -0.000526953 -0.000248908 -0.000236704 16 6 0.000368538 -0.000076407 -0.000066644 17 6 -0.000279926 -0.000173641 -0.000022327 18 6 -0.000229995 0.000166057 0.000050406 19 6 -0.001594863 -0.000686975 -0.000683326 20 6 -0.000162538 0.000134516 -0.000216195 21 6 -0.000384492 0.000078745 0.000602656 22 6 -0.000269443 0.000200108 0.000571129 23 6 0.000466641 0.000398212 -0.000017175 24 6 0.000538992 -0.000092140 -0.000413554 25 6 0.000324138 -0.000203613 -0.000145276 26 6 0.000515428 0.000122762 -0.000033380 27 6 -0.000169314 0.000009294 -0.000053588 28 6 -0.000770157 0.000416577 0.000357407 29 6 0.000149566 0.000023663 0.000069906 30 6 -0.000202547 0.000134237 0.000106515 31 6 -0.000601074 0.000105603 -0.000201716 32 1 0.000136656 -0.000046611 0.000042579 33 1 0.000143999 0.000153352 0.000164645 34 1 -0.000473090 -0.000412516 0.000350956 35 1 0.000291321 -0.000266749 0.000382146 36 1 -0.000073724 0.000017134 -0.000000184 37 1 0.000191651 -0.000189165 0.000077340 38 1 -0.000180210 0.000094825 -0.000034636 39 1 -0.000031570 0.000019819 -0.000228031 40 1 0.000225581 -0.000161289 0.000020094 41 1 0.000006726 -0.000195757 -0.000007401 42 1 -0.000078407 0.000048918 0.000019133 43 1 0.000121236 -0.000011958 -0.000069619 44 1 0.000532960 -0.000472609 0.000541104 45 1 0.000019996 -0.000021776 -0.000134925 46 1 0.000091176 -0.000099477 0.000071071 47 1 0.000131242 0.000176559 0.000014293 48 1 -0.000110512 -0.000097701 -0.000083726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001594863 RMS 0.000466793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001298775 RMS 0.000327394 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 19 DE= 1.10D-04 DEPred=-9.37D-05 R=-1.18D+00 Trust test=-1.18D+00 RLast= 6.79D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00005 0.00095 0.00266 0.00424 0.00516 Eigenvalues --- 0.00777 0.00956 0.01191 0.01218 0.01475 Eigenvalues --- 0.01612 0.01751 0.01781 0.01897 0.01950 Eigenvalues --- 0.02030 0.02051 0.02098 0.02130 0.02134 Eigenvalues --- 0.02150 0.02175 0.02183 0.02209 0.02218 Eigenvalues --- 0.02226 0.02230 0.02239 0.02244 0.02251 Eigenvalues --- 0.02272 0.02387 0.02404 0.02454 0.02722 Eigenvalues --- 0.02870 0.04131 0.04600 0.04706 0.04989 Eigenvalues --- 0.05476 0.05600 0.05619 0.05905 0.06570 Eigenvalues --- 0.06620 0.07965 0.09151 0.09604 0.12004 Eigenvalues --- 0.12888 0.15524 0.15916 0.15977 0.15992 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.16012 0.16014 0.16086 0.16126 0.16600 Eigenvalues --- 0.18793 0.19290 0.20128 0.21390 0.22058 Eigenvalues --- 0.22289 0.22763 0.23058 0.23386 0.23635 Eigenvalues --- 0.23754 0.24106 0.24550 0.24930 0.24982 Eigenvalues --- 0.25002 0.25187 0.25529 0.25681 0.27505 Eigenvalues --- 0.28063 0.29164 0.29578 0.30030 0.30639 Eigenvalues --- 0.31768 0.33508 0.33775 0.34425 0.34520 Eigenvalues --- 0.34555 0.34591 0.34932 0.35033 0.35331 Eigenvalues --- 0.35372 0.35404 0.35454 0.35511 0.35543 Eigenvalues --- 0.35646 0.35884 0.35941 0.36204 0.36457 Eigenvalues --- 0.39148 0.40632 0.41465 0.42049 0.42272 Eigenvalues --- 0.42713 0.43726 0.45129 0.45641 0.46353 Eigenvalues --- 0.46686 0.46754 0.46976 0.47350 0.47728 Eigenvalues --- 0.48076 0.48251 0.48377 0.49848 0.51910 Eigenvalues --- 0.52748 0.53453 0.54744 0.58751 0.61349 Eigenvalues --- 0.62750 0.68755 1.22222 Eigenvalue 1 is 5.43D-05 Eigenvector: D65 D63 D67 D19 D17 1 -0.30103 -0.27657 -0.27167 0.26415 0.26066 D18 D105 D11 D25 D66 1 0.25112 0.20921 0.17082 -0.15377 -0.14165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.44238265D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 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 DidBck=T Rises=T En-DIIS coefs: 0.42739 0.57261 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.09893825 RMS(Int)= 0.00406169 Iteration 2 RMS(Cart)= 0.00659300 RMS(Int)= 0.00001754 Iteration 3 RMS(Cart)= 0.00003228 RMS(Int)= 0.00001050 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00030 0.00127 0.00000 0.00126 3.29363 R2 3.23802 -0.00046 -0.00078 0.00000 -0.00077 3.23725 R3 2.57431 -0.00049 -0.00196 0.00000 -0.00196 2.57235 R4 2.54350 0.00085 0.00073 0.00000 0.00073 2.54423 R5 2.66066 0.00059 0.00079 0.00000 0.00079 2.66144 R6 1.83800 0.00057 0.00093 0.00000 0.00093 1.83893 R7 2.56556 0.00094 0.00108 0.00000 0.00107 2.56664 R8 2.55264 -0.00054 -0.00085 0.00000 -0.00085 2.55178 R9 2.72911 0.00103 0.00183 0.00000 0.00183 2.73093 R10 2.50688 0.00005 -0.00040 0.00000 -0.00039 2.50648 R11 2.56903 -0.00007 -0.00001 0.00000 -0.00000 2.56903 R12 2.49695 0.00130 0.00121 0.00000 0.00121 2.49817 R13 2.47057 -0.00003 -0.00040 0.00000 -0.00040 2.47017 R14 2.60493 0.00032 0.00049 0.00000 0.00049 2.60542 R15 2.20875 0.00048 0.00031 0.00000 0.00031 2.20906 R16 2.04334 0.00013 0.00003 0.00000 0.00003 2.04337 R17 2.04477 -0.00012 -0.00011 0.00000 -0.00011 2.04466 R18 2.92991 0.00074 0.00007 0.00000 0.00007 2.92998 R19 2.06544 -0.00071 -0.00083 0.00000 -0.00083 2.06461 R20 2.06621 -0.00012 -0.00092 0.00000 -0.00092 2.06529 R21 2.96285 -0.00037 -0.00334 0.00000 -0.00334 2.95951 R22 2.86907 0.00076 0.00155 0.00000 0.00155 2.87063 R23 2.88488 0.00035 0.00150 0.00000 0.00150 2.88638 R24 2.83369 0.00011 0.00055 0.00000 0.00055 2.83423 R25 2.06981 -0.00048 -0.00113 0.00000 -0.00113 2.06869 R26 2.06361 0.00015 0.00044 0.00000 0.00044 2.06405 R27 2.06469 -0.00020 -0.00036 0.00000 -0.00036 2.06433 R28 2.06541 0.00005 0.00010 0.00000 0.00010 2.06551 R29 2.59912 -0.00001 -0.00013 0.00000 -0.00013 2.59899 R30 2.04176 0.00004 0.00000 0.00000 0.00000 2.04176 R31 2.76667 -0.00017 -0.00027 0.00000 -0.00027 2.76640 R32 2.69268 -0.00063 -0.00099 0.00000 -0.00099 2.69169 R33 2.65203 0.00058 0.00081 0.00000 0.00081 2.65284 R34 2.65102 0.00064 0.00077 0.00000 0.00077 2.65178 R35 2.61485 -0.00034 -0.00032 0.00000 -0.00032 2.61453 R36 2.05206 -0.00021 -0.00039 0.00000 -0.00039 2.05167 R37 2.65301 0.00047 0.00063 0.00000 0.00063 2.65364 R38 2.04993 -0.00001 -0.00006 0.00000 -0.00006 2.04987 R39 2.65056 0.00042 0.00051 0.00000 0.00051 2.65106 R40 2.61746 -0.00032 -0.00024 0.00000 -0.00024 2.61722 R41 2.05006 0.00004 0.00001 0.00000 0.00001 2.05007 R42 2.04951 0.00001 -0.00003 0.00000 -0.00003 2.04948 R43 2.63729 -0.00003 0.00026 0.00000 0.00026 2.63756 R44 2.63490 0.00070 0.00128 0.00000 0.00128 2.63618 R45 2.62048 0.00007 -0.00003 0.00000 -0.00003 2.62046 R46 2.04541 0.00012 0.00021 0.00000 0.00021 2.04562 R47 2.62100 -0.00009 -0.00006 0.00000 -0.00006 2.62094 R48 2.62829 -0.00009 -0.00016 0.00000 -0.00016 2.62814 R49 2.04803 -0.00001 0.00001 0.00000 0.00001 2.04804 R50 2.61722 -0.00004 0.00039 0.00000 0.00039 2.61762 R51 2.04868 -0.00007 -0.00014 0.00000 -0.00014 2.04854 A1 1.55938 0.00021 0.00019 0.00000 0.00019 1.55957 A2 1.86194 -0.00047 -0.00162 0.00000 -0.00162 1.86032 A3 1.91593 -0.00034 -0.00064 0.00000 -0.00061 1.91532 A4 2.12665 -0.00023 -0.00718 0.00000 -0.00713 2.11952 A5 2.23374 0.00061 0.00963 0.00000 0.00967 2.24341 A6 1.77251 0.00085 0.00156 0.00000 0.00156 1.77407 A7 1.77704 0.00067 0.00118 0.00000 0.00119 1.77823 A8 1.95491 -0.00029 -0.00023 0.00000 -0.00024 1.95468 A9 2.02595 -0.00090 -0.00163 0.00000 -0.00162 2.02433 A10 2.11282 0.00037 0.00050 0.00000 0.00050 2.11332 A11 2.14440 0.00052 0.00112 0.00000 0.00111 2.14552 A12 1.93300 -0.00026 -0.00030 0.00000 -0.00031 1.93269 A13 2.13361 0.00026 0.00245 0.00000 0.00245 2.13606 A14 2.21641 0.00001 -0.00211 0.00000 -0.00210 2.21430 A15 1.96977 0.00085 -0.00337 0.00000 -0.00335 1.96642 A16 1.86948 -0.00001 0.01110 0.00000 0.01110 1.88058 A17 1.89412 -0.00043 -0.01148 0.00000 -0.01148 1.88264 A18 1.92953 -0.00028 0.00120 0.00000 0.00120 1.93073 A19 1.90629 -0.00013 0.00266 0.00000 0.00269 1.90898 A20 1.89275 -0.00004 -0.00027 0.00000 -0.00029 1.89246 A21 1.92106 -0.00005 -0.00252 0.00000 -0.00251 1.91855 A22 1.92085 0.00050 0.00332 0.00000 0.00332 1.92417 A23 1.86632 -0.00037 -0.00090 0.00000 -0.00089 1.86543 A24 1.90575 -0.00078 0.00134 0.00000 0.00134 1.90708 A25 1.92662 0.00061 -0.00428 0.00000 -0.00428 1.92234 A26 1.92311 0.00011 0.00296 0.00000 0.00296 1.92607 A27 1.93473 0.00037 0.00126 0.00000 0.00126 1.93599 A28 1.91756 -0.00001 0.00491 0.00000 0.00491 1.92247 A29 1.88000 -0.00006 0.00079 0.00000 0.00079 1.88079 A30 1.92798 -0.00003 -0.00158 0.00000 -0.00157 1.92642 A31 1.90868 -0.00008 -0.00211 0.00000 -0.00210 1.90657 A32 1.89377 -0.00020 -0.00340 0.00000 -0.00339 1.89038 A33 1.92539 -0.00001 -0.00036 0.00000 -0.00036 1.92503 A34 1.93443 -0.00017 -0.00064 0.00000 -0.00064 1.93379 A35 1.92956 0.00021 0.00094 0.00000 0.00094 1.93050 A36 1.89389 0.00005 0.00016 0.00000 0.00016 1.89405 A37 1.88934 -0.00002 0.00064 0.00000 0.00064 1.88999 A38 1.89003 -0.00006 -0.00073 0.00000 -0.00073 1.88929 A39 1.98736 -0.00006 -0.00027 0.00000 -0.00026 1.98709 A40 2.14565 -0.00068 -0.00391 0.00000 -0.00389 2.14176 A41 2.14994 0.00074 0.00432 0.00000 0.00433 2.15427 A42 1.93228 -0.00018 -0.00013 0.00000 -0.00013 1.93215 A43 2.10225 0.00002 0.00015 0.00000 0.00014 2.10240 A44 2.24848 0.00016 -0.00001 0.00000 -0.00001 2.24847 A45 1.99081 0.00032 0.00045 0.00000 0.00045 1.99126 A46 2.08744 -0.00001 0.00048 0.00000 0.00049 2.08793 A47 2.20494 -0.00032 -0.00095 0.00000 -0.00095 2.20399 A48 2.11739 -0.00027 -0.00087 0.00000 -0.00087 2.11652 A49 2.09614 0.00002 0.00036 0.00000 0.00036 2.09649 A50 2.06964 0.00025 0.00053 0.00000 0.00053 2.07017 A51 2.11182 -0.00014 -0.00026 0.00000 -0.00026 2.11156 A52 2.09542 0.00025 0.00061 0.00000 0.00061 2.09603 A53 2.07587 -0.00011 -0.00034 0.00000 -0.00034 2.07553 A54 2.09359 -0.00025 -0.00066 0.00000 -0.00066 2.09293 A55 2.10148 -0.00009 -0.00042 0.00000 -0.00042 2.10107 A56 2.08809 0.00034 0.00108 0.00000 0.00108 2.08917 A57 2.09750 -0.00034 -0.00073 0.00000 -0.00073 2.09677 A58 2.09941 -0.00021 -0.00058 0.00000 -0.00058 2.09884 A59 2.08627 0.00055 0.00131 0.00000 0.00131 2.08758 A60 2.09460 -0.00034 -0.00090 0.00000 -0.00090 2.09369 A61 2.08738 0.00040 0.00138 0.00000 0.00138 2.08876 A62 2.10121 -0.00006 -0.00048 0.00000 -0.00048 2.10073 A63 2.11044 -0.00007 -0.00002 0.00000 -0.00002 2.11042 A64 2.07750 0.00032 0.00134 0.00000 0.00134 2.07884 A65 2.09524 -0.00025 -0.00133 0.00000 -0.00133 2.09391 A66 2.10718 -0.00029 -0.00125 0.00000 -0.00126 2.10592 A67 2.13273 0.00059 0.00167 0.00000 0.00167 2.13440 A68 2.04299 -0.00030 -0.00046 0.00000 -0.00046 2.04253 A69 2.09180 0.00011 0.00066 0.00000 0.00067 2.09247 A70 2.08941 -0.00005 -0.00020 0.00000 -0.00020 2.08921 A71 2.10196 -0.00006 -0.00046 0.00000 -0.00046 2.10149 A72 2.07066 -0.00016 -0.00024 0.00000 -0.00024 2.07042 A73 2.07429 0.00006 0.00041 0.00000 0.00041 2.07470 A74 2.13823 0.00009 -0.00016 0.00000 -0.00016 2.13807 A75 2.06279 0.00001 -0.00008 0.00000 -0.00008 2.06271 A76 2.09900 0.00009 0.00047 0.00000 0.00047 2.09948 A77 2.12137 -0.00010 -0.00038 0.00000 -0.00038 2.12099 A78 2.07929 0.00000 0.00063 0.00000 0.00063 2.07992 A79 2.12163 -0.00012 -0.00063 0.00000 -0.00063 2.12100 A80 2.08226 0.00012 -0.00000 0.00000 -0.00000 2.08225 A81 2.07644 0.00030 0.00167 0.00000 0.00167 2.07811 A82 2.05536 -0.00037 -0.00112 0.00000 -0.00112 2.05425 A83 2.15118 0.00008 -0.00054 0.00000 -0.00054 2.15064 A84 3.13673 0.00037 0.00248 0.00000 0.00248 3.13921 A85 3.16163 -0.00130 -0.01124 0.00000 -0.01124 3.15039 D1 0.00289 -0.00020 -0.00182 0.00000 -0.00182 0.00107 D2 -3.11600 -0.00031 -0.01335 0.00000 -0.01337 -3.12937 D3 0.00258 0.00011 0.00107 0.00000 0.00106 0.00365 D4 -3.12084 0.00013 0.00089 0.00000 0.00089 -3.11994 D5 1.22009 -0.00018 0.00141 0.00000 0.00141 1.22150 D6 -0.88118 0.00050 -0.00076 0.00000 -0.00076 -0.88194 D7 -2.96997 0.00031 -0.00566 0.00000 -0.00566 -2.97563 D8 0.02263 -0.00070 -0.00822 0.00000 -0.00823 0.01440 D9 3.04796 -0.00035 0.00992 0.00000 0.01002 3.05798 D10 -0.02667 0.00083 0.00947 0.00000 0.00948 -0.01720 D11 3.13304 0.00033 0.00726 0.00000 0.00725 3.14030 D12 -3.04292 0.00054 -0.00898 0.00000 -0.00892 -3.05184 D13 0.11680 0.00004 -0.01119 0.00000 -0.01114 0.10565 D14 -1.27421 -0.00041 -0.10918 0.00000 -0.10917 -1.38338 D15 2.88139 -0.00059 -0.11625 0.00000 -0.11624 2.76514 D16 0.84120 -0.00032 -0.11578 0.00000 -0.11580 0.72540 D17 1.72844 -0.00008 -0.08828 0.00000 -0.08826 1.64018 D18 -0.39915 -0.00026 -0.09535 0.00000 -0.09533 -0.49448 D19 -2.43934 0.00001 -0.09487 0.00000 -0.09489 -2.53423 D20 -0.01249 0.00041 0.00478 0.00000 0.00479 -0.00770 D21 3.12388 0.00023 0.00316 0.00000 0.00316 3.12705 D22 -0.00262 0.00006 0.00058 0.00000 0.00057 -0.00205 D23 -3.13888 0.00023 0.00223 0.00000 0.00223 -3.13666 D24 0.01734 -0.00051 -0.00596 0.00000 -0.00595 0.01139 D25 3.13974 0.00002 -0.00357 0.00000 -0.00354 3.13620 D26 -0.00754 0.00024 0.00204 0.00000 0.00204 -0.00550 D27 3.11129 0.00032 0.01358 0.00000 0.01356 3.12485 D28 0.00968 -0.00015 -0.00120 0.00000 -0.00120 0.00848 D29 -3.13108 -0.00029 -0.00623 0.00000 -0.00623 -3.13731 D30 1.26068 -0.00029 -0.10063 0.00000 -0.10063 1.16005 D31 -2.91215 -0.00019 -0.09725 0.00000 -0.09725 -3.00940 D32 -0.79551 -0.00017 -0.09543 0.00000 -0.09543 -0.89094 D33 -2.92911 0.00008 -0.08785 0.00000 -0.08785 -3.01696 D34 -0.81876 0.00018 -0.08448 0.00000 -0.08448 -0.90323 D35 1.29789 0.00020 -0.08266 0.00000 -0.08266 1.21523 D36 -0.84780 -0.00021 -0.08578 0.00000 -0.08579 -0.93359 D37 1.26255 -0.00011 -0.08240 0.00000 -0.08241 1.18014 D38 -2.90399 -0.00010 -0.08059 0.00000 -0.08059 -2.98458 D39 -0.97721 -0.00000 -0.01484 0.00000 -0.01484 -0.99204 D40 1.15866 0.00020 -0.01262 0.00000 -0.01262 1.14604 D41 -3.06476 -0.00008 -0.01350 0.00000 -0.01350 -3.07826 D42 -3.08768 0.00023 -0.01467 0.00000 -0.01467 -3.10235 D43 -0.95182 0.00044 -0.01244 0.00000 -0.01245 -0.96427 D44 1.10795 0.00016 -0.01332 0.00000 -0.01333 1.09462 D45 1.07673 -0.00008 -0.01210 0.00000 -0.01210 1.06463 D46 -3.07060 0.00012 -0.00987 0.00000 -0.00988 -3.08047 D47 -1.01083 -0.00016 -0.01075 0.00000 -0.01076 -1.02158 D48 0.02132 0.00012 -0.01815 0.00000 -0.01814 0.00317 D49 -3.09354 -0.00001 -0.01631 0.00000 -0.01631 -3.10985 D50 2.11087 0.00018 -0.02408 0.00000 -0.02409 2.08678 D51 -1.00399 0.00006 -0.02225 0.00000 -0.02225 -1.02624 D52 -2.06602 -0.00033 -0.02328 0.00000 -0.02327 -2.08929 D53 1.10231 -0.00046 -0.02144 0.00000 -0.02144 1.08086 D54 1.02806 0.00009 -0.00405 0.00000 -0.00405 1.02401 D55 3.12610 0.00003 -0.00450 0.00000 -0.00450 3.12159 D56 -1.06116 -0.00002 -0.00523 0.00000 -0.00522 -1.06638 D57 -1.10173 -0.00013 -0.01006 0.00000 -0.01006 -1.11179 D58 0.99631 -0.00019 -0.01051 0.00000 -0.01051 0.98580 D59 3.09224 -0.00024 -0.01123 0.00000 -0.01124 3.08101 D60 3.09835 0.00019 -0.00363 0.00000 -0.00363 3.09472 D61 -1.08680 0.00013 -0.00408 0.00000 -0.00408 -1.09089 D62 1.00913 0.00008 -0.00481 0.00000 -0.00481 1.00432 D63 2.18465 -0.00001 0.04200 0.00000 0.04200 2.22665 D64 -0.93214 -0.00011 0.02941 0.00000 0.02942 -0.90272 D65 -1.95868 0.00043 0.04585 0.00000 0.04586 -1.91282 D66 1.20772 0.00033 0.03327 0.00000 0.03327 1.24099 D67 0.13344 0.00019 0.04026 0.00000 0.04025 0.17369 D68 -2.98335 0.00008 0.02767 0.00000 0.02767 -2.95569 D69 -0.00738 0.00000 -0.00019 0.00000 -0.00018 -0.00756 D70 3.13332 0.00014 0.00524 0.00000 0.00524 3.13856 D71 3.11410 -0.00003 0.00001 0.00000 0.00001 3.11411 D72 -0.02839 0.00012 0.00543 0.00000 0.00543 -0.02296 D73 3.01436 0.00008 -0.00259 0.00000 -0.00259 3.01177 D74 -0.12142 -0.00003 -0.00633 0.00000 -0.00633 -0.12775 D75 -0.12629 -0.00007 -0.00828 0.00000 -0.00828 -0.13457 D76 3.02111 -0.00018 -0.01203 0.00000 -0.01202 3.00909 D77 -3.13804 -0.00012 -0.00490 0.00000 -0.00490 3.14024 D78 -0.00963 -0.00006 -0.00365 0.00000 -0.00365 -0.01328 D79 -0.00217 -0.00001 -0.00122 0.00000 -0.00122 -0.00339 D80 3.12624 0.00005 0.00004 0.00000 0.00004 3.12627 D81 3.13578 0.00014 0.00531 0.00000 0.00531 3.14109 D82 -0.00902 0.00006 0.00366 0.00000 0.00366 -0.00536 D83 -0.00016 0.00003 0.00167 0.00000 0.00167 0.00151 D84 3.13823 -0.00004 0.00002 0.00000 0.00002 3.13825 D85 0.00334 -0.00004 -0.00032 0.00000 -0.00032 0.00302 D86 3.13769 0.00005 0.00086 0.00000 0.00086 3.13855 D87 -3.12521 -0.00011 -0.00157 0.00000 -0.00157 -3.12678 D88 0.00914 -0.00001 -0.00038 0.00000 -0.00038 0.00876 D89 3.13715 0.00013 0.00202 0.00000 0.00202 3.13917 D90 -0.00217 0.00008 0.00143 0.00000 0.00143 -0.00074 D91 0.00274 0.00004 0.00085 0.00000 0.00085 0.00359 D92 -3.13658 -0.00001 0.00026 0.00000 0.00026 -3.13632 D93 -3.13944 -0.00011 -0.00157 0.00000 -0.00157 -3.14101 D94 0.00184 -0.00003 -0.00037 0.00000 -0.00037 0.00146 D95 -0.00012 -0.00006 -0.00098 0.00000 -0.00098 -0.00110 D96 3.14116 0.00002 0.00022 0.00000 0.00022 3.14138 D97 0.00128 0.00000 -0.00058 0.00000 -0.00058 0.00070 D98 -3.13707 0.00008 0.00107 0.00000 0.00108 -3.13600 D99 -3.14000 -0.00007 -0.00179 0.00000 -0.00179 3.14140 D100 0.00484 0.00000 -0.00013 0.00000 -0.00013 0.00470 D101 -3.12836 0.00003 0.00711 0.00000 0.00711 -3.12125 D102 0.00764 0.00005 0.00699 0.00000 0.00699 0.01463 D103 -0.01217 0.00016 0.00541 0.00000 0.00540 -0.00676 D104 3.12383 0.00018 0.00528 0.00000 0.00528 3.12911 D105 0.01026 -0.00010 -0.00905 0.00000 -0.00905 0.00121 D106 3.12994 -0.00008 -0.00823 0.00000 -0.00823 3.12171 D107 -3.10553 -0.00022 -0.00727 0.00000 -0.00727 -3.11280 D108 0.01414 -0.00020 -0.00645 0.00000 -0.00645 0.00770 D109 -3.14108 0.00001 -0.00048 0.00000 -0.00048 -3.14156 D110 0.00157 -0.00002 -0.00060 0.00000 -0.00060 0.00098 D111 0.00614 -0.00001 -0.00035 0.00000 -0.00035 0.00579 D112 -3.13439 -0.00004 -0.00048 0.00000 -0.00048 -3.13486 D113 -3.13268 -0.00013 -0.00365 0.00000 -0.00365 -3.13633 D114 0.00124 -0.00003 -0.00096 0.00000 -0.00096 0.00028 D115 0.00785 -0.00010 -0.00353 0.00000 -0.00353 0.00432 D116 -3.14141 -0.00000 -0.00084 0.00000 -0.00084 3.14093 D117 -0.00612 0.00007 0.00260 0.00000 0.00260 -0.00352 D118 3.12991 0.00009 0.00354 0.00000 0.00354 3.13345 D119 -3.13994 -0.00003 -0.00012 0.00000 -0.00012 -3.14006 D120 -0.00391 -0.00001 0.00082 0.00000 0.00082 -0.00309 D121 3.11493 0.00011 0.00328 0.00000 0.00328 3.11821 D122 -0.00499 0.00008 0.00244 0.00000 0.00244 -0.00255 D123 -0.02123 0.00009 0.00237 0.00000 0.00237 -0.01886 D124 -3.14115 0.00006 0.00152 0.00000 0.00152 -3.13963 Item Value Threshold Converged? Maximum Force 0.001299 0.000002 NO RMS Force 0.000327 0.000001 NO Maximum Displacement 0.730377 0.000006 NO RMS Displacement 0.101218 0.000004 NO Predicted change in Energy=-2.551983D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.876155 8.163604 6.746361 2 9 0 -1.864713 10.888797 2.958776 3 9 0 2.401215 9.395770 -0.047410 4 8 0 1.171798 8.352109 4.467310 5 7 0 1.083162 11.277163 4.969333 6 7 0 2.336761 11.031497 5.430699 7 7 0 2.296596 12.926418 4.167699 8 7 0 -0.473791 7.289445 6.515190 9 7 0 3.560086 3.955933 12.071629 10 6 0 3.013760 12.053053 4.923391 11 6 0 1.086339 12.396575 4.214125 12 6 0 0.001090 10.346145 5.194677 13 6 0 0.034119 9.143535 4.216609 14 6 0 -1.268421 8.293311 4.398802 15 6 0 -1.249812 7.065405 3.490579 16 6 0 -1.419293 7.880045 5.832637 17 6 0 -2.137753 7.439104 8.111829 18 6 0 -0.857322 7.034444 7.814719 19 6 0 2.810874 4.485658 11.347335 20 6 0 0.078935 6.380452 8.730556 21 6 0 -0.214063 6.242923 10.096558 22 6 0 0.674424 5.622358 10.956614 23 6 0 1.891431 5.122739 10.465508 24 6 0 2.196330 5.256793 9.102736 25 6 0 1.298166 5.877921 8.250882 26 6 0 0.146964 9.637057 2.784380 27 6 0 1.238547 9.278521 1.991932 28 6 0 1.337635 9.757787 0.694479 29 6 0 0.384347 10.595212 0.134506 30 6 0 -0.705146 10.965260 0.915693 31 6 0 -0.800772 10.485440 2.211594 32 1 0 4.071246 12.172281 5.115045 33 1 0 0.191201 12.780158 3.742653 34 1 0 1.023340 7.915802 5.324372 35 1 0 -2.120587 8.926509 4.131889 36 1 0 -2.682611 7.336555 9.039187 37 1 0 -1.144070 6.635618 10.496073 38 1 0 0.439329 5.523882 12.010987 39 1 0 3.136308 4.871390 8.722202 40 1 0 1.531373 5.977035 7.196361 41 1 0 2.005924 8.631367 2.397053 42 1 0 0.498025 10.949268 -0.883477 43 1 0 -1.478023 11.623291 0.535166 44 1 0 -0.937638 10.896404 5.096410 45 1 0 0.081520 9.980713 6.221533 46 1 0 -0.378386 6.444697 3.710453 47 1 0 -2.149874 6.463200 3.633992 48 1 0 -1.201775 7.364368 2.440335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.774462 0.000000 3 F 8.690466 5.428115 0.000000 4 O 4.649250 4.234485 4.794100 0.000000 5 N 5.341186 3.589309 5.517664 2.969146 0.000000 6 N 6.093461 4.876797 5.717467 3.076423 1.358205 7 N 7.489409 4.788517 5.499415 4.720090 2.198882 8 N 2.566894 5.247673 7.467930 2.833907 4.551447 9 N 9.353511 12.670325 13.334388 9.102524 10.496579 10 C 7.289865 5.386530 5.669676 4.159066 2.081184 11 C 6.327055 3.543728 5.375352 4.053284 1.350345 12 C 3.930617 2.962253 5.843225 2.424004 1.445148 13 C 3.978644 2.869433 4.883505 1.408375 2.493883 14 C 2.848274 3.027505 5.869450 2.441888 3.841721 15 C 3.801467 3.908867 5.592671 2.910980 5.036704 16 C 1.742913 4.184503 7.174166 2.966599 4.306737 17 C 1.713078 6.207164 9.539599 5.006917 5.914412 18 C 2.547955 6.281007 8.832157 4.130219 5.464646 19 C 8.187707 11.542496 12.414396 8.060443 9.475676 20 C 3.981108 7.577360 9.567540 4.822556 6.255641 21 C 4.690369 8.675063 10.939845 6.169092 7.301698 22 C 6.065539 9.906967 11.760484 7.057619 8.245691 23 C 6.768219 10.183666 11.359582 6.850188 8.290848 24 C 6.303344 9.271450 10.044814 5.667258 7.387084 25 C 4.991281 7.944751 9.080398 4.522498 6.321914 26 C 5.196885 2.375734 3.627520 2.352367 2.887980 27 C 6.385798 3.627396 2.350417 2.643898 3.589378 28 C 7.544715 4.081821 1.346350 4.029602 4.543967 29 C 7.762746 3.622288 2.353616 4.942144 4.932439 30 C 6.823434 2.350454 3.611142 4.792230 4.441546 31 C 5.501114 1.361231 4.067333 3.678368 3.432370 32 H 8.185173 6.444567 6.094995 4.839430 3.122678 33 H 6.304245 2.901464 5.541013 4.592855 2.135260 34 H 4.158067 4.772378 5.739763 0.973117 3.380588 35 H 2.826371 2.300486 6.175228 3.358905 4.060898 36 H 2.445100 7.089342 10.613759 6.065465 6.802436 37 H 4.403998 8.684452 11.460913 6.682482 7.553102 38 H 6.758465 10.771882 12.815828 8.089650 9.115901 39 H 7.133886 9.717843 9.895275 5.837705 7.702815 40 H 4.940636 7.322290 8.057083 3.635655 5.766446 41 H 6.555149 4.515900 2.591518 2.249382 3.803729 42 H 8.795422 4.510998 2.595091 5.985828 5.891119 43 H 7.245906 2.561815 4.511068 5.760550 5.132378 44 H 3.734753 2.330022 6.313377 3.364361 2.060282 45 H 3.510722 3.906151 6.709902 2.630276 2.062056 46 H 4.290714 4.745967 5.527798 2.571793 5.203232 47 H 3.620180 4.485882 6.547144 3.910997 5.950621 48 H 4.688730 3.623516 4.826698 3.273852 5.189098 6 7 8 9 10 6 N 0.000000 7 N 2.277610 0.000000 8 N 4.803985 6.705313 0.000000 9 N 9.780700 12.022401 7.632725 0.000000 10 C 1.326373 1.359470 6.114638 10.814765 0.000000 11 C 2.215185 1.321972 5.814781 11.794246 2.082311 12 C 2.445562 3.603032 3.363432 10.039608 3.473228 13 C 3.215676 4.408105 2.996514 10.052115 4.224109 14 C 4.643255 5.850507 2.473515 10.049855 5.722581 15 C 5.688362 6.883820 3.130602 10.316896 6.716222 16 C 4.919467 6.484268 1.307157 8.894824 6.155704 17 C 6.333643 8.082712 2.310936 7.763883 7.615298 18 C 5.644657 7.613364 1.378730 6.863819 6.966455 19 C 8.836253 11.093155 6.480731 1.168986 9.928428 20 C 6.133438 8.281748 2.457565 5.399951 7.435463 21 C 7.155934 9.280295 3.740169 4.834814 8.422477 22 C 7.909355 10.102975 4.880966 3.513869 9.122835 23 C 7.775670 10.036132 5.088605 2.593351 8.944492 24 C 6.844763 9.120734 4.237525 3.516588 8.020241 25 C 5.965858 8.206738 2.853920 4.838226 7.221338 26 C 3.707111 4.165859 4.451467 11.409538 4.316355 27 C 4.012994 4.377281 5.229569 11.632703 4.409406 28 C 5.005234 4.798238 6.576827 12.963038 5.095227 29 C 5.661442 5.035660 7.237239 14.023561 5.654426 30 C 5.444526 4.840676 6.702201 13.848386 5.574514 31 C 4.528237 4.402092 5.370497 12.604437 4.935779 32 H 2.099872 2.148387 6.816147 10.777928 1.081306 33 H 3.242028 2.152846 6.186849 12.593180 3.144784 34 H 3.382889 5.297674 2.012901 8.224423 4.608623 35 H 5.097630 5.959200 3.327467 10.955188 6.063273 36 H 7.201936 8.931431 3.354350 7.719817 8.463674 37 H 7.556319 9.563507 4.089522 5.638455 8.814247 38 H 8.788303 10.943681 5.844210 3.493031 9.974558 39 H 7.029949 9.291506 4.873470 3.498044 8.125409 40 H 5.414222 7.619205 2.491405 5.654093 6.654462 41 H 3.882407 4.654798 4.990871 10.856912 4.371048 42 H 6.576969 5.714749 8.311378 15.037212 6.423938 43 H 6.234504 5.398258 7.453280 14.739772 6.294229 44 H 3.294191 3.929852 3.903619 10.819119 4.120840 45 H 2.610686 4.219238 2.763607 9.089666 3.818089 46 H 5.600893 7.026899 2.930742 9.571561 6.665698 47 H 6.650367 7.863150 3.434128 10.492080 7.718298 48 H 5.908583 6.794026 4.140051 11.271849 6.776435 11 12 13 14 15 11 C 0.000000 12 C 2.518633 0.000000 13 C 3.418982 1.550476 0.000000 14 C 4.734530 2.541496 1.566106 0.000000 15 C 5.865364 3.902814 2.548377 1.527405 0.000000 16 C 5.412654 2.916527 2.514033 1.499811 2.485477 17 C 7.082611 4.640616 4.774396 3.907937 4.720597 18 C 6.744964 4.309159 4.264895 3.663636 4.342026 19 C 10.790705 8.949603 8.958429 8.911844 9.212647 20 C 7.589911 5.313683 5.292671 4.923260 5.449045 21 C 8.611707 6.396183 6.561170 6.146558 6.737077 22 C 9.566653 7.481140 7.631275 7.342583 7.843898 23 C 9.624793 7.657612 7.659318 7.539370 7.892464 24 C 8.723937 6.781851 6.607281 6.584218 6.829588 25 C 7.670275 5.566670 5.342042 5.221110 5.528362 26 C 3.246773 2.516667 1.519071 2.532850 3.010498 27 C 3.831915 3.595649 2.533388 3.612278 3.651816 28 C 4.406162 4.731205 3.805503 4.760066 4.664974 29 C 4.514532 5.080772 4.346675 5.120021 5.137435 30 C 4.017180 4.380842 3.842036 4.425906 4.704845 31 C 3.350188 3.092114 2.553005 3.131774 3.678869 32 H 3.125961 4.461758 5.126293 6.638634 7.552002 33 H 1.081986 2.840587 3.670740 4.763699 5.899022 34 H 4.616703 2.639769 1.926921 2.500272 3.041905 35 H 4.725727 2.765212 2.167265 1.094701 2.152495 36 H 7.942922 5.571368 5.822633 4.944541 5.737027 37 H 8.810575 6.571469 6.863633 6.319820 7.019461 38 H 10.413625 8.361122 8.603396 8.278376 8.821952 39 H 9.008526 7.228137 6.940834 7.057121 7.170887 40 H 7.092410 5.043573 4.598632 4.585882 4.759449 41 H 4.280675 3.845324 2.731504 3.852611 3.774633 42 H 5.331637 6.128185 5.430171 6.170650 6.105055 43 H 4.550677 5.052713 4.689219 5.104937 5.436991 44 H 2.669349 1.092544 2.188815 2.715174 4.165657 45 H 3.297838 1.092906 2.173208 2.827015 4.210650 46 H 6.150118 4.191445 2.776703 2.164106 1.092248 47 H 6.783404 4.705278 3.506204 2.170530 1.092396 48 H 5.805593 4.233707 2.801432 2.168633 1.093023 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.226993 1.375328 0.000000 19 C 7.734860 6.609104 5.694853 0.000000 20 C 3.590460 2.533235 1.463913 4.230989 0.000000 21 C 4.723745 3.011741 2.499416 3.715194 1.403824 22 C 5.977954 4.393371 3.769846 2.451361 2.425829 23 C 6.326699 5.209576 4.270473 1.424383 2.806606 24 C 5.536039 4.952641 3.760827 2.451639 2.425796 25 C 4.152227 3.776529 2.484736 3.716813 1.403264 26 C 3.851250 6.199406 5.752086 10.342027 6.779905 27 C 4.875538 7.227448 6.582811 10.628608 7.426477 28 C 6.125948 8.513031 7.932985 11.977025 8.807341 29 C 6.564598 8.942018 8.556078 12.997777 9.578599 30 C 5.848495 8.140670 7.941727 12.773676 9.094357 31 C 4.503621 6.773511 6.580849 11.511001 7.753817 32 H 7.006015 8.362736 7.614223 9.975678 7.909220 33 H 5.565324 7.282896 7.119996 11.553900 8.114679 34 H 2.495209 4.241423 3.242763 7.158020 3.853738 35 H 2.116470 4.248834 4.328855 9.803220 5.698074 36 H 3.489027 1.080453 2.218619 6.605569 2.938626 37 H 4.834458 2.705110 2.725976 4.581327 2.162845 38 H 6.868624 5.051027 4.644542 2.672558 3.409520 39 H 6.176981 5.897579 4.631567 2.673204 3.409526 40 H 3.766646 4.054407 2.684464 4.592593 2.150832 41 H 4.909158 7.158925 6.332412 9.896585 6.992365 42 H 7.629052 10.009201 9.634387 14.025701 10.652669 43 H 6.486797 8.680350 8.627553 13.647103 9.852710 44 H 3.142044 4.741935 4.723387 9.706857 5.885088 45 H 2.610840 3.867579 3.478529 7.994927 4.388290 46 H 2.765388 4.843173 4.173988 8.504774 5.041300 47 H 2.715739 4.582964 4.413104 9.381650 5.563219 48 H 3.438161 5.748694 5.395507 10.184448 6.494243 21 22 23 24 25 21 C 0.000000 22 C 1.383548 0.000000 23 C 2.413305 1.404248 0.000000 24 C 2.787494 2.426252 1.402883 0.000000 25 C 2.413832 2.788432 2.413883 1.384974 0.000000 26 C 8.069599 9.120385 9.078654 7.956647 6.733425 27 C 8.775528 9.698005 9.460353 8.225277 7.123348 28 C 10.156826 11.083909 10.828821 9.575756 8.494359 29 C 10.887745 11.913498 11.787657 10.592976 9.432044 30 C 10.335856 11.457308 11.492442 10.393884 9.148731 31 C 8.973062 10.114403 10.204588 9.154737 7.880848 32 H 8.850799 9.410835 9.114554 8.200059 7.559260 33 H 9.125338 10.173929 10.330712 9.452621 8.318075 34 H 5.206098 6.091287 5.914902 4.766789 3.576723 35 H 6.812763 8.081236 8.407121 7.537368 6.160184 36 H 2.899620 4.229028 5.277995 5.304103 4.312264 37 H 1.085695 2.132067 3.391755 3.873088 3.402867 38 H 2.146854 1.084744 2.158245 3.408271 3.873156 39 H 3.872330 3.408435 2.156852 1.084851 2.148025 40 H 3.395348 3.872940 3.398056 2.143638 1.084538 41 H 8.361542 9.170230 8.799065 7.509341 6.507665 42 H 11.967369 12.984408 12.833140 11.619508 10.478325 43 H 11.043829 12.216824 12.337831 11.288774 10.012430 44 H 6.868764 8.047129 8.376517 7.594578 6.335194 45 H 5.392056 6.462800 6.699777 5.923611 4.736179 46 H 6.391404 7.368276 7.247787 6.092372 4.873147 47 H 6.749862 7.893318 8.049757 7.088869 5.791995 48 H 7.800703 8.892791 8.887982 7.770237 6.497822 26 27 28 29 30 26 C 0.000000 27 C 1.395735 0.000000 28 C 2.408310 1.386686 0.000000 29 C 2.827763 2.431740 1.386941 0.000000 30 C 2.445855 2.789502 2.383250 1.390750 0.000000 31 C 1.395006 2.379858 2.721011 2.393920 1.385182 32 H 5.221048 5.113890 5.730953 6.394227 6.473437 33 H 3.286233 4.052582 4.443018 4.222561 3.476924 34 H 3.190973 3.606726 4.992754 5.875564 5.632345 35 H 2.731748 3.998389 4.946323 5.003832 4.062498 36 H 7.240263 8.295210 9.573865 9.965862 9.114220 37 H 8.375298 9.218580 10.581968 11.197166 10.522459 38 H 10.106135 10.729284 12.115951 12.914032 12.410640 39 H 8.179577 8.265642 9.568513 10.681009 10.622316 40 H 5.897281 6.170222 7.523702 8.515458 8.326536 41 H 2.148759 1.082496 2.148067 3.406657 3.871871 42 H 3.911306 3.407014 2.148143 1.083775 2.164460 43 H 3.412429 3.872966 3.381333 2.164694 1.084040 44 H 2.847420 4.122028 5.084321 5.143818 4.187743 45 H 3.454909 4.440868 5.672376 6.125456 5.453450 46 H 3.365229 3.687594 4.797644 5.531359 5.324748 47 H 4.008825 4.701467 5.626522 5.978478 5.453891 48 H 2.665067 3.133723 3.901932 4.274457 3.941776 31 32 33 34 35 31 C 0.000000 32 H 5.917096 0.000000 33 H 2.931533 4.160255 0.000000 34 H 4.429425 5.239386 5.182302 0.000000 35 H 2.803517 7.059776 4.510707 3.511100 0.000000 36 H 7.750666 9.186823 8.120645 5.279152 5.188969 37 H 9.141749 9.317168 9.227513 5.751785 6.834077 38 H 11.053643 10.244318 11.003657 7.125530 8.956073 39 H 9.455484 8.196871 9.798886 5.027756 8.071550 40 H 7.114248 7.011698 7.746396 2.742491 5.605997 41 H 3.368905 4.918446 4.724016 3.169653 4.486073 42 H 3.388432 7.088437 4.984714 6.929304 6.008542 43 H 2.136301 7.216028 3.796396 6.552769 4.541138 44 H 2.917155 5.168862 2.579819 3.575107 2.492018 45 H 4.136762 4.684571 3.740824 2.440447 3.213601 46 H 4.330426 7.387647 6.361095 2.594941 3.061415 47 H 4.474562 8.572599 6.737685 3.877721 2.513295 48 H 3.155030 7.620686 5.741707 3.684140 2.479083 36 37 38 39 40 36 H 0.000000 37 H 2.231802 0.000000 38 H 4.675884 2.457249 0.000000 39 H 6.327506 4.957898 4.302970 0.000000 40 H 4.796036 4.298817 4.957674 2.475168 0.000000 41 H 8.232669 8.916255 10.224403 7.444643 5.504910 42 H 11.028481 12.279992 13.989477 11.669199 9.543306 43 H 9.599244 11.144867 13.136723 11.571852 9.236243 44 H 5.591327 6.881371 8.864051 8.126758 5.891180 45 H 4.750912 5.564479 7.314995 6.456799 4.368272 46 H 5.873692 6.831351 8.391390 6.320285 4.002180 47 H 5.501153 6.937545 8.818182 7.507826 5.145717 48 H 6.763024 8.088839 9.883218 8.030925 5.658142 41 42 43 44 45 41 H 0.000000 42 H 4.290489 0.000000 43 H 4.955412 2.524207 0.000000 44 H 4.591457 6.150039 4.650304 0.000000 45 H 4.488954 7.182808 6.120866 1.772872 0.000000 46 H 3.491630 6.493339 6.173287 4.695884 4.361243 47 H 4.847847 6.895194 6.056454 4.823015 4.903813 48 H 3.449129 5.175766 4.673800 4.427164 4.773842 46 47 48 46 H 0.000000 47 H 1.773233 0.000000 48 H 1.771148 1.770822 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2409567 0.0699853 0.0647579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.6482027855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.026774 -0.005259 0.000579 Rot= 0.999999 -0.000129 -0.000232 -0.001021 Ang= -0.12 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 1510. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1275 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2436 1664. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28497451 A.U. after 11 cycles NFock= 11 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 0.000013144 -0.000053709 0.000124241 2 9 0.000180916 0.000172562 -0.000299577 3 9 0.000320228 -0.000166009 -0.000224827 4 8 0.000523065 0.000226520 -0.000345728 5 7 -0.000102169 -0.000033294 -0.000562279 6 7 -0.000014753 0.000650824 0.000545039 7 7 0.000308205 -0.000274638 -0.000203428 8 7 0.000146245 0.000345874 0.000026315 9 7 0.000279274 0.000183674 0.000111362 10 6 0.000579381 -0.000023515 -0.000227815 11 6 -0.000650489 -0.000147400 0.000433765 12 6 -0.000352421 -0.000210852 -0.000072018 13 6 -0.000649089 -0.000397305 -0.000015044 14 6 0.000255410 0.000407862 0.000056548 15 6 -0.000240417 -0.000142993 -0.000074718 16 6 0.000161409 -0.000023353 -0.000020046 17 6 -0.000141356 -0.000092093 -0.000038286 18 6 -0.000059509 0.000025063 0.000032741 19 6 -0.000597477 -0.000337211 -0.000253541 20 6 -0.000026700 0.000039752 -0.000110762 21 6 -0.000152190 0.000033220 0.000204750 22 6 -0.000064397 0.000057135 0.000193606 23 6 0.000147899 0.000186808 0.000008639 24 6 0.000212924 -0.000034180 -0.000133709 25 6 0.000056480 -0.000039644 -0.000042259 26 6 0.000196226 0.000056296 0.000025571 27 6 0.000054728 0.000060173 0.000063189 28 6 -0.000457957 0.000242175 0.000241550 29 6 0.000145497 -0.000002248 -0.000009080 30 6 -0.000090337 0.000028410 0.000083939 31 6 -0.000289728 -0.000082219 -0.000124332 32 1 0.000062319 0.000006339 0.000036776 33 1 -0.000108053 0.000060764 0.000146214 34 1 -0.000211051 -0.000194927 0.000201376 35 1 0.000132735 -0.000123504 0.000182816 36 1 -0.000030727 0.000015903 -0.000002614 37 1 0.000079085 -0.000073703 0.000039643 38 1 -0.000066240 0.000030363 -0.000012847 39 1 -0.000019279 0.000008872 -0.000088743 40 1 0.000115255 -0.000060112 -0.000003372 41 1 0.000012519 -0.000069209 0.000019460 42 1 -0.000045228 0.000023072 0.000019129 43 1 0.000043646 -0.000000617 -0.000040715 44 1 0.000243357 -0.000193953 0.000151310 45 1 0.000056383 -0.000049080 -0.000056407 46 1 0.000056903 -0.000045928 0.000028079 47 1 0.000037070 0.000058937 0.000016342 48 1 -0.000050732 -0.000048905 -0.000030252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650824 RMS 0.000207878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000773617 RMS 0.000162123 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 15 16 17 18 19 20 DE= -1.33D-04 DEPred=-2.55D-04 R= 5.21D-01 TightC=F SS= 1.41D+00 RLast= 3.89D-01 DXNew= 8.4090D-02 1.1668D+00 Trust test= 5.21D-01 RLast= 3.89D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00013 0.00183 0.00280 0.00394 0.00767 Eigenvalues --- 0.00920 0.01151 0.01214 0.01294 0.01510 Eigenvalues --- 0.01625 0.01721 0.01819 0.01885 0.02001 Eigenvalues --- 0.02047 0.02088 0.02116 0.02128 0.02135 Eigenvalues --- 0.02152 0.02175 0.02184 0.02208 0.02216 Eigenvalues --- 0.02224 0.02230 0.02235 0.02242 0.02253 Eigenvalues --- 0.02338 0.02351 0.02448 0.02516 0.02598 Eigenvalues --- 0.02975 0.04055 0.04537 0.04826 0.05131 Eigenvalues --- 0.05435 0.05596 0.05611 0.05891 0.06024 Eigenvalues --- 0.06448 0.07999 0.08360 0.09588 0.12344 Eigenvalues --- 0.12810 0.15723 0.15887 0.15972 0.15985 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.16012 0.16020 0.16052 0.16072 0.16733 Eigenvalues --- 0.18473 0.19206 0.19593 0.21591 0.22094 Eigenvalues --- 0.22331 0.22671 0.23079 0.23445 0.23549 Eigenvalues --- 0.23716 0.24523 0.24868 0.24965 0.24981 Eigenvalues --- 0.25001 0.25223 0.25424 0.25632 0.26325 Eigenvalues --- 0.28458 0.29303 0.29490 0.29896 0.30554 Eigenvalues --- 0.31256 0.32579 0.33952 0.34422 0.34464 Eigenvalues --- 0.34524 0.34559 0.34857 0.35083 0.35327 Eigenvalues --- 0.35386 0.35412 0.35461 0.35517 0.35555 Eigenvalues --- 0.35664 0.35862 0.35933 0.36319 0.36443 Eigenvalues --- 0.38513 0.40467 0.41449 0.41535 0.42275 Eigenvalues --- 0.42721 0.43370 0.44873 0.45139 0.45964 Eigenvalues --- 0.46408 0.46695 0.46867 0.47195 0.47359 Eigenvalues --- 0.47795 0.48176 0.48324 0.49358 0.51489 Eigenvalues --- 0.52749 0.53420 0.54240 0.56591 0.58787 Eigenvalues --- 0.62761 0.67313 1.22457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.34946534D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55468 -0.08203 1.90724 -0.91759 0.11472 RFO-DIIS coefs: -0.24512 0.44403 -0.77592 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10407444 RMS(Int)= 0.00455118 Iteration 2 RMS(Cart)= 0.00733396 RMS(Int)= 0.00001828 Iteration 3 RMS(Cart)= 0.00004185 RMS(Int)= 0.00000457 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29363 0.00009 0.00109 0.00002 0.00111 3.29474 R2 3.23725 -0.00021 -0.00080 0.00008 -0.00072 3.23652 R3 2.57235 -0.00026 -0.00205 -0.00007 -0.00212 2.57024 R4 2.54423 0.00042 0.00138 -0.00002 0.00136 2.54559 R5 2.66144 0.00021 0.00127 -0.00021 0.00107 2.66251 R6 1.83893 0.00030 0.00126 0.00010 0.00136 1.84029 R7 2.56664 0.00038 0.00122 0.00019 0.00141 2.56805 R8 2.55178 -0.00037 -0.00100 -0.00025 -0.00124 2.55054 R9 2.73093 0.00019 0.00232 -0.00035 0.00196 2.73290 R10 2.50648 0.00012 -0.00042 0.00004 -0.00039 2.50609 R11 2.56903 0.00002 -0.00019 0.00009 -0.00011 2.56892 R12 2.49817 0.00048 0.00130 0.00014 0.00143 2.49960 R13 2.47017 -0.00007 -0.00053 -0.00004 -0.00057 2.46960 R14 2.60542 0.00012 0.00045 -0.00004 0.00042 2.60584 R15 2.20906 0.00016 0.00020 0.00002 0.00022 2.20929 R16 2.04337 0.00007 0.00011 0.00004 0.00014 2.04352 R17 2.04466 0.00005 0.00011 0.00005 0.00016 2.04482 R18 2.92998 -0.00005 -0.00072 -0.00019 -0.00091 2.92907 R19 2.06461 -0.00032 -0.00036 -0.00015 -0.00051 2.06410 R20 2.06529 -0.00003 -0.00068 -0.00003 -0.00071 2.06458 R21 2.95951 -0.00033 -0.00447 -0.00012 -0.00458 2.95493 R22 2.87063 0.00032 0.00138 -0.00004 0.00134 2.87196 R23 2.88638 0.00018 0.00167 0.00000 0.00167 2.88805 R24 2.83423 -0.00003 0.00014 0.00013 0.00027 2.83450 R25 2.06869 -0.00022 -0.00099 -0.00006 -0.00105 2.06764 R26 2.06405 0.00008 0.00047 0.00003 0.00050 2.06455 R27 2.06433 -0.00006 -0.00016 -0.00001 -0.00017 2.06416 R28 2.06551 0.00001 0.00006 0.00001 0.00007 2.06558 R29 2.59899 0.00002 -0.00006 -0.00000 -0.00006 2.59893 R30 2.04176 0.00001 -0.00001 -0.00000 -0.00001 2.04175 R31 2.76640 -0.00009 -0.00032 -0.00003 -0.00035 2.76604 R32 2.69169 -0.00023 -0.00060 -0.00007 -0.00067 2.69102 R33 2.65284 0.00021 0.00062 0.00001 0.00063 2.65347 R34 2.65178 0.00020 0.00034 0.00004 0.00038 2.65216 R35 2.61453 -0.00013 -0.00016 0.00001 -0.00016 2.61437 R36 2.05167 -0.00008 -0.00026 -0.00003 -0.00029 2.05138 R37 2.65364 0.00013 0.00029 -0.00000 0.00029 2.65393 R38 2.04987 -0.00000 -0.00004 -0.00001 -0.00005 2.04982 R39 2.65106 0.00015 0.00032 0.00002 0.00034 2.65140 R40 2.61722 -0.00010 -0.00010 0.00001 -0.00009 2.61713 R41 2.05007 0.00001 -0.00004 -0.00001 -0.00005 2.05002 R42 2.04948 0.00002 -0.00003 0.00006 0.00003 2.04951 R43 2.63756 -0.00001 0.00017 -0.00006 0.00011 2.63767 R44 2.63618 0.00039 0.00151 0.00005 0.00156 2.63774 R45 2.62046 -0.00002 -0.00017 -0.00002 -0.00019 2.62027 R46 2.04562 0.00006 0.00007 0.00005 0.00012 2.04574 R47 2.62094 -0.00013 -0.00039 -0.00002 -0.00041 2.62053 R48 2.62814 -0.00004 0.00014 -0.00005 0.00009 2.62823 R49 2.04804 -0.00001 -0.00008 0.00000 -0.00007 2.04796 R50 2.61762 -0.00001 0.00033 -0.00001 0.00032 2.61794 R51 2.04854 -0.00002 -0.00009 -0.00001 -0.00010 2.04844 A1 1.55957 0.00007 -0.00004 0.00014 0.00011 1.55967 A2 1.86032 -0.00021 -0.00137 -0.00008 -0.00145 1.85887 A3 1.91532 -0.00007 -0.00044 -0.00015 -0.00061 1.91471 A4 2.11952 0.00054 -0.00678 0.00097 -0.00584 2.11368 A5 2.24341 -0.00046 0.00877 -0.00054 0.00821 2.25161 A6 1.77407 0.00026 0.00088 0.00043 0.00132 1.77538 A7 1.77823 0.00023 0.00057 0.00040 0.00096 1.77919 A8 1.95468 -0.00012 -0.00013 0.00023 0.00011 1.95479 A9 2.02433 -0.00036 -0.00078 -0.00060 -0.00139 2.02294 A10 2.11332 0.00016 0.00016 0.00020 0.00036 2.11368 A11 2.14552 0.00020 0.00061 0.00040 0.00101 2.14652 A12 1.93269 -0.00005 -0.00009 -0.00010 -0.00018 1.93251 A13 2.13606 -0.00004 0.00336 -0.00049 0.00286 2.13893 A14 2.21430 0.00009 -0.00323 0.00053 -0.00270 2.21160 A15 1.96642 0.00009 -0.00293 0.00040 -0.00253 1.96389 A16 1.88058 -0.00013 0.01024 -0.00064 0.00961 1.89019 A17 1.88264 0.00010 -0.01140 0.00025 -0.01114 1.87150 A18 1.93073 -0.00002 0.00021 -0.00038 -0.00017 1.93056 A19 1.90898 -0.00005 0.00346 0.00013 0.00359 1.91258 A20 1.89246 0.00000 0.00024 0.00024 0.00048 1.89293 A21 1.91855 0.00008 -0.00244 0.00025 -0.00219 1.91636 A22 1.92417 0.00020 0.00297 0.00056 0.00353 1.92770 A23 1.86543 -0.00033 0.00020 -0.00126 -0.00107 1.86436 A24 1.90708 -0.00043 0.00065 -0.00039 0.00026 1.90735 A25 1.92234 0.00016 -0.00518 0.00064 -0.00454 1.91780 A26 1.92607 0.00034 0.00373 0.00020 0.00392 1.92999 A27 1.93599 0.00019 0.00201 0.00009 0.00210 1.93809 A28 1.92247 0.00003 0.00534 0.00040 0.00575 1.92822 A29 1.88079 -0.00004 0.00081 -0.00002 0.00080 1.88159 A30 1.92642 -0.00008 -0.00323 -0.00012 -0.00335 1.92306 A31 1.90657 -0.00002 -0.00168 -0.00031 -0.00199 1.90458 A32 1.89038 -0.00009 -0.00337 -0.00005 -0.00343 1.88695 A33 1.92503 -0.00001 -0.00040 -0.00006 -0.00046 1.92458 A34 1.93379 -0.00008 -0.00045 -0.00013 -0.00058 1.93321 A35 1.93050 0.00010 0.00108 0.00006 0.00113 1.93163 A36 1.89405 0.00002 -0.00001 0.00006 0.00006 1.89411 A37 1.88999 -0.00001 0.00055 0.00007 0.00062 1.89061 A38 1.88929 -0.00002 -0.00077 -0.00000 -0.00077 1.88852 A39 1.98709 0.00001 -0.00008 -0.00023 -0.00033 1.98676 A40 2.14176 -0.00031 -0.00423 0.00016 -0.00410 2.13767 A41 2.15427 0.00031 0.00442 0.00008 0.00447 2.15874 A42 1.93215 -0.00007 0.00019 -0.00011 0.00008 1.93222 A43 2.10240 -0.00000 -0.00007 0.00011 0.00005 2.10244 A44 2.24847 0.00007 -0.00012 -0.00000 -0.00013 2.24834 A45 1.99126 0.00011 0.00009 -0.00004 0.00005 1.99130 A46 2.08793 0.00001 0.00059 -0.00010 0.00048 2.08840 A47 2.20399 -0.00013 -0.00071 0.00014 -0.00057 2.20342 A48 2.11652 -0.00012 -0.00068 0.00004 -0.00064 2.11588 A49 2.09649 0.00003 0.00040 -0.00010 0.00030 2.09680 A50 2.07017 0.00009 0.00028 0.00005 0.00034 2.07051 A51 2.11156 -0.00005 -0.00017 -0.00004 -0.00021 2.11135 A52 2.09603 0.00010 0.00058 0.00002 0.00060 2.09664 A53 2.07553 -0.00006 -0.00040 0.00002 -0.00038 2.07515 A54 2.09293 -0.00009 -0.00042 -0.00001 -0.00043 2.09250 A55 2.10107 -0.00003 -0.00034 -0.00000 -0.00034 2.10073 A56 2.08917 0.00012 0.00077 0.00001 0.00078 2.08995 A57 2.09677 -0.00013 -0.00046 -0.00001 -0.00047 2.09630 A58 2.09884 -0.00007 -0.00041 -0.00004 -0.00045 2.09838 A59 2.08758 0.00020 0.00087 0.00005 0.00092 2.08851 A60 2.09369 -0.00012 -0.00063 -0.00003 -0.00066 2.09303 A61 2.08876 0.00015 0.00116 0.00005 0.00121 2.08996 A62 2.10073 -0.00003 -0.00053 -0.00001 -0.00055 2.10019 A63 2.11042 -0.00003 0.00006 -0.00002 0.00004 2.11046 A64 2.07884 0.00015 0.00136 0.00007 0.00143 2.08027 A65 2.09391 -0.00011 -0.00144 -0.00005 -0.00148 2.09243 A66 2.10592 -0.00059 -0.00099 -0.00068 -0.00167 2.10425 A67 2.13440 0.00077 0.00117 0.00079 0.00196 2.13636 A68 2.04253 -0.00018 -0.00027 -0.00008 -0.00035 2.04219 A69 2.09247 0.00009 0.00035 0.00009 0.00044 2.09291 A70 2.08921 -0.00006 0.00012 -0.00006 0.00006 2.08927 A71 2.10149 -0.00003 -0.00047 -0.00003 -0.00050 2.10099 A72 2.07042 -0.00008 -0.00050 0.00003 -0.00047 2.06995 A73 2.07470 0.00000 0.00017 0.00002 0.00019 2.07489 A74 2.13807 0.00008 0.00033 -0.00004 0.00028 2.13835 A75 2.06271 -0.00003 -0.00037 0.00000 -0.00037 2.06234 A76 2.09948 0.00006 0.00086 -0.00000 0.00086 2.10033 A77 2.12099 -0.00004 -0.00047 0.00000 -0.00047 2.12051 A78 2.07992 0.00005 0.00074 0.00003 0.00076 2.08068 A79 2.12100 -0.00009 -0.00074 -0.00004 -0.00078 2.12022 A80 2.08225 0.00003 0.00001 0.00001 0.00002 2.08227 A81 2.07811 0.00034 0.00171 0.00019 0.00190 2.08001 A82 2.05425 -0.00034 -0.00089 -0.00023 -0.00112 2.05312 A83 2.15064 -0.00001 -0.00074 0.00000 -0.00074 2.14990 A84 3.13921 0.00014 0.00204 -0.00134 0.00070 3.13991 A85 3.15039 -0.00054 -0.01013 0.00531 -0.00482 3.14557 D1 0.00107 -0.00011 -0.00064 -0.00025 -0.00090 0.00018 D2 -3.12937 -0.00018 -0.01638 -0.00149 -0.01786 3.13595 D3 0.00365 0.00005 -0.00043 0.00053 0.00011 0.00375 D4 -3.11994 0.00006 -0.00003 0.00039 0.00036 -3.11959 D5 1.22150 -0.00005 0.00414 0.00093 0.00506 1.22656 D6 -0.88194 0.00031 0.00300 0.00089 0.00389 -0.87805 D7 -2.97563 -0.00001 -0.00329 0.00109 -0.00220 -2.97782 D8 0.01440 -0.00033 -0.00766 0.00038 -0.00727 0.00713 D9 3.05798 -0.00030 0.00939 0.00313 0.01252 3.07050 D10 -0.01720 0.00038 0.00918 -0.00140 0.00777 -0.00942 D11 3.14030 0.00019 0.00679 0.00219 0.00898 -3.13391 D12 -3.05184 0.00027 -0.00845 -0.00451 -0.01296 -3.06480 D13 0.10565 0.00008 -0.01084 -0.00092 -0.01176 0.09390 D14 -1.38338 -0.00013 -0.10987 -0.00242 -0.11230 -1.49568 D15 2.76514 -0.00007 -0.11540 -0.00176 -0.11716 2.64798 D16 0.72540 -0.00006 -0.11502 -0.00184 -0.11686 0.60854 D17 1.64018 -0.00005 -0.09002 0.00094 -0.08908 1.55110 D18 -0.49448 0.00000 -0.09555 0.00160 -0.09395 -0.58843 D19 -2.53423 0.00002 -0.09517 0.00152 -0.09365 -2.62788 D20 -0.00770 0.00020 0.00407 0.00075 0.00482 -0.00288 D21 3.12705 0.00009 0.00285 -0.00048 0.00237 3.12942 D22 -0.00205 0.00001 0.00113 -0.00156 -0.00043 -0.00248 D23 -3.13666 0.00013 0.00237 -0.00030 0.00208 -3.13458 D24 0.01139 -0.00023 -0.00609 0.00171 -0.00439 0.00700 D25 3.13620 -0.00003 -0.00349 -0.00210 -0.00559 3.13061 D26 -0.00550 0.00013 0.00152 -0.00010 0.00142 -0.00408 D27 3.12485 0.00019 0.01739 0.00115 0.01856 -3.13978 D28 0.00848 -0.00009 -0.00188 0.00053 -0.00135 0.00713 D29 -3.13731 -0.00016 -0.00722 -0.00061 -0.00783 3.13805 D30 1.16005 0.00012 -0.10843 0.00060 -0.10783 1.05222 D31 -3.00940 0.00014 -0.10589 0.00121 -0.10468 -3.11408 D32 -0.89094 0.00038 -0.10413 0.00160 -0.10252 -0.99346 D33 -3.01696 0.00000 -0.09715 -0.00021 -0.09737 -3.11433 D34 -0.90323 0.00002 -0.09461 0.00040 -0.09421 -0.99745 D35 1.21523 0.00026 -0.09285 0.00079 -0.09206 1.12318 D36 -0.93359 -0.00004 -0.09454 -0.00007 -0.09461 -1.02820 D37 1.18014 -0.00002 -0.09200 0.00054 -0.09146 1.08868 D38 -2.98458 0.00022 -0.09024 0.00094 -0.08931 -3.07388 D39 -0.99204 0.00007 -0.01934 -0.00018 -0.01953 -1.01157 D40 1.14604 0.00011 -0.01838 -0.00000 -0.01838 1.12766 D41 -3.07826 0.00000 -0.01897 0.00015 -0.01882 -3.09708 D42 -3.10235 0.00012 -0.01860 -0.00060 -0.01921 -3.12156 D43 -0.96427 0.00016 -0.01764 -0.00042 -0.01806 -0.98233 D44 1.09462 0.00005 -0.01823 -0.00027 -0.01850 1.07612 D45 1.06463 -0.00001 -0.01497 -0.00127 -0.01624 1.04839 D46 -3.08047 0.00003 -0.01401 -0.00109 -0.01509 -3.09556 D47 -1.02158 -0.00008 -0.01459 -0.00094 -0.01553 -1.03712 D48 0.00317 0.00009 -0.02000 0.00061 -0.01938 -0.01621 D49 -3.10985 0.00012 -0.01612 -0.00078 -0.01690 -3.12676 D50 2.08678 0.00008 -0.02566 0.00053 -0.02513 2.06166 D51 -1.02624 0.00011 -0.02178 -0.00086 -0.02265 -1.04889 D52 -2.08929 -0.00014 -0.02580 0.00058 -0.02522 -2.11451 D53 1.08086 -0.00011 -0.02193 -0.00081 -0.02274 1.05813 D54 1.02401 0.00003 -0.00537 -0.00044 -0.00581 1.01820 D55 3.12159 0.00001 -0.00593 -0.00048 -0.00641 3.11519 D56 -1.06638 -0.00001 -0.00649 -0.00053 -0.00701 -1.07340 D57 -1.11179 -0.00008 -0.01130 -0.00092 -0.01223 -1.12401 D58 0.98580 -0.00011 -0.01187 -0.00096 -0.01283 0.97297 D59 3.08101 -0.00012 -0.01242 -0.00101 -0.01343 3.06757 D60 3.09472 0.00009 -0.00421 -0.00059 -0.00480 3.08991 D61 -1.09089 0.00007 -0.00477 -0.00063 -0.00541 -1.09629 D62 1.00432 0.00005 -0.00533 -0.00068 -0.00601 0.99831 D63 2.22665 0.00002 0.05298 0.00063 0.05361 2.28026 D64 -0.90272 -0.00005 0.03573 -0.00073 0.03500 -0.86772 D65 -1.91282 0.00022 0.05697 0.00093 0.05789 -1.85493 D66 1.24099 0.00015 0.03971 -0.00043 0.03928 1.28027 D67 0.17369 0.00010 0.05097 0.00045 0.05142 0.22511 D68 -2.95569 0.00003 0.03371 -0.00090 0.03281 -2.92287 D69 -0.00756 0.00000 0.00137 -0.00071 0.00066 -0.00690 D70 3.13856 0.00008 0.00712 0.00052 0.00764 -3.13699 D71 3.11411 -0.00001 0.00094 -0.00055 0.00039 3.11450 D72 -0.02296 0.00007 0.00669 0.00067 0.00736 -0.01559 D73 3.01177 0.00005 -0.00336 -0.00027 -0.00363 3.00814 D74 -0.12775 -0.00001 -0.00802 -0.00073 -0.00875 -0.13650 D75 -0.13457 -0.00002 -0.00941 -0.00155 -0.01096 -0.14553 D76 3.00909 -0.00008 -0.01406 -0.00202 -0.01608 2.99301 D77 3.14024 -0.00007 -0.00570 -0.00107 -0.00677 3.13348 D78 -0.01328 -0.00004 -0.00457 -0.00086 -0.00543 -0.01871 D79 -0.00339 -0.00001 -0.00112 -0.00061 -0.00172 -0.00511 D80 3.12627 0.00002 0.00002 -0.00040 -0.00039 3.12589 D81 3.14109 0.00008 0.00639 0.00104 0.00743 -3.13466 D82 -0.00536 0.00004 0.00419 0.00097 0.00516 -0.00020 D83 0.00151 0.00002 0.00186 0.00059 0.00244 0.00396 D84 3.13825 -0.00002 -0.00034 0.00052 0.00017 3.13842 D85 0.00302 -0.00002 -0.00062 0.00028 -0.00035 0.00267 D86 3.13855 0.00003 0.00076 0.00024 0.00100 3.13955 D87 -3.12678 -0.00005 -0.00175 0.00008 -0.00168 -3.12845 D88 0.00876 -0.00001 -0.00036 0.00004 -0.00033 0.00843 D89 3.13917 0.00006 0.00203 0.00008 0.00211 3.14129 D90 -0.00074 0.00003 0.00165 0.00009 0.00174 0.00099 D91 0.00359 0.00001 0.00065 0.00012 0.00078 0.00437 D92 -3.13632 -0.00001 0.00028 0.00013 0.00040 -3.13592 D93 -3.14101 -0.00005 -0.00130 -0.00010 -0.00140 3.14077 D94 0.00146 -0.00001 0.00004 -0.00007 -0.00003 0.00143 D95 -0.00110 -0.00003 -0.00092 -0.00010 -0.00103 -0.00213 D96 3.14138 0.00001 0.00041 -0.00007 0.00035 -3.14146 D97 0.00070 -0.00000 -0.00085 -0.00024 -0.00109 -0.00039 D98 -3.13600 0.00003 0.00136 -0.00017 0.00119 -3.13481 D99 3.14140 -0.00004 -0.00219 -0.00027 -0.00246 3.13893 D100 0.00470 -0.00000 0.00002 -0.00020 -0.00019 0.00452 D101 -3.12125 0.00003 0.00873 -0.00092 0.00781 -3.11344 D102 0.01463 0.00005 0.00812 -0.00008 0.00803 0.02266 D103 -0.00676 0.00001 0.00508 0.00042 0.00550 -0.00127 D104 3.12911 0.00003 0.00447 0.00125 0.00572 3.13483 D105 0.00121 0.00005 -0.01354 0.00278 -0.01076 -0.00955 D106 3.12171 -0.00007 -0.00945 0.00055 -0.00890 3.11281 D107 -3.11280 0.00009 -0.00979 0.00145 -0.00834 -3.12114 D108 0.00770 -0.00003 -0.00570 -0.00078 -0.00648 0.00122 D109 -3.14156 0.00003 -0.00063 0.00048 -0.00015 3.14148 D110 0.00098 0.00001 -0.00063 0.00013 -0.00050 0.00047 D111 0.00579 0.00001 -0.00002 -0.00036 -0.00038 0.00541 D112 -3.13486 -0.00000 -0.00002 -0.00072 -0.00073 -3.13559 D113 -3.13633 -0.00004 -0.00353 -0.00069 -0.00421 -3.14054 D114 0.00028 -0.00003 -0.00041 -0.00064 -0.00105 -0.00076 D115 0.00432 -0.00002 -0.00352 -0.00034 -0.00386 0.00046 D116 3.14093 -0.00001 -0.00040 -0.00029 -0.00069 3.14024 D117 -0.00352 0.00001 0.00299 -0.00001 0.00298 -0.00054 D118 3.13345 -0.00002 0.00441 -0.00038 0.00403 3.13749 D119 -3.14006 -0.00001 -0.00017 -0.00006 -0.00023 -3.14029 D120 -0.00309 -0.00003 0.00125 -0.00043 0.00082 -0.00227 D121 3.11821 -0.00009 0.00572 -0.00161 0.00410 3.12232 D122 -0.00255 0.00002 0.00166 0.00058 0.00224 -0.00032 D123 -0.01886 -0.00007 0.00433 -0.00125 0.00307 -0.01579 D124 -3.13963 0.00004 0.00027 0.00094 0.00121 -3.13842 Item Value Threshold Converged? Maximum Force 0.000774 0.000002 NO RMS Force 0.000162 0.000001 NO Maximum Displacement 0.770797 0.000006 NO RMS Displacement 0.106354 0.000004 NO Predicted change in Energy=-2.516177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.909951 8.093881 6.731371 2 9 0 -1.951935 10.836087 2.901299 3 9 0 2.381123 9.442247 -0.056442 4 8 0 1.142871 8.385757 4.448762 5 7 0 1.111679 11.238924 5.003281 6 7 0 2.270395 10.986928 5.667078 7 7 0 2.513081 12.764285 4.265611 8 7 0 -0.468856 7.330381 6.514196 9 7 0 3.620706 4.035209 12.053531 10 6 0 3.067458 11.931278 5.185814 11 6 0 1.281398 12.290686 4.174640 12 6 0 -0.039794 10.377520 5.156738 13 6 0 -0.004801 9.162601 4.194849 14 6 0 -1.298585 8.307649 4.395537 15 6 0 -1.292420 7.080712 3.484355 16 6 0 -1.432509 7.887008 5.829059 17 6 0 -2.154235 7.384218 8.094674 18 6 0 -0.854282 7.040349 7.806030 19 6 0 2.860543 4.551765 11.330948 20 6 0 0.097133 6.407721 8.720956 21 6 0 -0.202549 6.241954 10.082708 22 6 0 0.696793 5.634663 10.940820 23 6 0 1.931224 5.177187 10.451706 24 6 0 2.243890 5.341091 9.093784 25 6 0 1.334970 5.949345 8.244129 26 6 0 0.099497 9.644406 2.757243 27 6 0 1.205199 9.308327 1.974483 28 6 0 1.302644 9.782900 0.675290 29 6 0 0.333904 10.593585 0.103153 30 6 0 -0.772660 10.937093 0.872463 31 6 0 -0.867876 10.461659 2.170190 32 1 0 4.090765 12.023901 5.522933 33 1 0 0.485505 12.673841 3.549637 34 1 0 1.001490 7.957152 5.311704 35 1 0 -2.157719 8.936717 4.143910 36 1 0 -2.703364 7.244949 9.014690 37 1 0 -1.146798 6.600603 10.480407 38 1 0 0.455872 5.513396 11.991468 39 1 0 3.196987 4.988112 8.714497 40 1 0 1.574620 6.070073 7.193295 41 1 0 1.984992 8.681790 2.388384 42 1 0 0.446590 10.945692 -0.915574 43 1 0 -1.559954 11.570750 0.480443 44 1 0 -0.939248 10.974340 4.989851 45 1 0 -0.045143 10.025646 6.191039 46 1 0 -0.412173 6.465241 3.684224 47 1 0 -2.185185 6.472819 3.647339 48 1 0 -1.270652 7.380573 2.433458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806968 0.000000 3 F 8.711369 5.428297 0.000000 4 O 4.660565 4.239880 4.790229 0.000000 5 N 5.389906 3.737156 5.517276 2.906720 0.000000 6 N 6.028136 5.049787 5.929332 3.085724 1.358952 7 N 7.569803 5.051303 5.452842 4.591571 2.198821 8 N 2.566913 5.248097 7.466970 2.824447 4.478578 9 N 9.351347 12.691321 13.320062 9.104913 10.387239 10 C 7.269372 5.622522 5.843592 4.100975 2.082725 11 C 6.458905 3.767186 5.217763 3.916988 1.349687 12 C 3.991526 2.992252 5.823471 2.422198 1.446186 13 C 4.002000 2.874919 4.883063 1.408939 2.492229 14 C 2.845754 3.008756 5.886228 2.443285 3.843318 15 C 3.766434 3.857169 5.622189 2.926408 5.037613 16 C 1.743502 4.187917 7.183430 2.964212 4.288372 17 C 1.712695 6.239188 9.552258 5.016639 5.922977 18 C 2.547665 6.298322 8.834898 4.131585 5.417420 19 C 8.185432 11.563375 12.402391 8.063150 9.371019 20 C 3.980470 7.594572 9.563873 4.822638 6.179881 21 C 4.689469 8.702818 10.941645 6.176358 7.245514 22 C 6.064307 9.935012 11.759015 7.065007 8.175221 23 C 6.766459 10.203466 11.349639 6.852136 8.191559 24 C 6.302453 9.281530 10.028207 5.662019 7.266260 25 C 4.990674 7.951719 9.066106 4.514180 6.207463 26 C 5.220593 2.376811 3.628155 2.352459 2.934567 27 C 6.406038 3.627745 2.350614 2.641416 3.592989 28 C 7.568015 4.081250 1.347069 4.026987 4.570337 29 C 7.791302 3.621255 2.354179 4.940976 5.003264 30 C 6.854099 2.348844 3.611617 4.792545 4.550329 31 C 5.529992 1.360110 4.068549 3.680267 3.542483 32 H 8.118830 6.693137 6.381006 4.804166 3.124289 33 H 6.529057 3.120704 5.200036 4.430375 2.136390 34 H 4.163354 4.777137 5.738107 0.973837 3.298074 35 H 2.823328 2.279043 6.204805 3.360117 4.089943 36 H 2.444772 7.129829 10.628525 6.078048 6.826256 37 H 4.403846 8.719544 11.469366 6.694035 7.524204 38 H 6.756944 10.805543 12.817745 8.100299 9.057953 39 H 7.132550 9.721290 9.870882 5.827511 7.562690 40 H 4.941715 7.319338 8.036211 3.616803 5.632716 41 H 6.570208 4.517020 2.590827 2.245431 3.760226 42 H 8.824679 4.509263 2.596319 5.984495 5.963319 43 H 7.279094 2.560063 4.511192 5.761684 5.263440 44 H 3.900463 2.325231 6.231953 3.365822 2.067966 45 H 3.497256 3.887809 6.727417 2.671356 2.054519 46 H 4.263387 4.699802 5.536935 2.586710 5.181707 47 H 3.558704 4.432730 6.586855 3.921424 5.951776 48 H 4.654908 3.552971 4.877044 3.301052 5.212136 6 7 8 9 10 6 N 0.000000 7 N 2.276401 0.000000 8 N 4.646658 6.593587 0.000000 9 N 9.536064 11.750544 7.633276 0.000000 10 C 1.326168 1.359414 5.953013 10.479481 0.000000 11 C 2.214785 1.322731 5.756868 11.649128 2.083664 12 C 2.443112 3.606650 3.363308 10.059320 3.474194 13 C 3.266824 4.395095 2.991948 10.059490 4.252805 14 C 4.640362 5.865772 2.476332 10.054752 5.728660 15 C 5.719829 6.884417 3.149687 10.336569 6.740287 16 C 4.831898 6.465282 1.306857 8.894683 6.084372 17 C 6.200813 8.086450 2.311127 7.761337 7.510212 18 C 5.469388 7.525765 1.378951 6.862773 6.794613 19 C 8.592963 10.839059 6.481258 1.169104 9.605348 20 C 5.917633 8.129748 2.457933 5.399114 7.199288 21 C 6.937435 9.151724 3.740303 4.834372 8.187852 22 C 7.676934 9.934225 4.881516 3.513637 8.853672 23 C 7.533976 9.806650 5.089264 2.593127 8.639352 24 C 6.604429 8.859318 4.239167 3.515829 7.705910 25 C 5.735281 7.978719 2.855471 4.837360 6.938179 26 C 3.870698 4.223057 4.448869 11.414156 4.465034 27 C 4.193757 4.347812 5.227210 11.628743 4.545385 28 C 5.225339 4.821226 6.576160 12.956610 5.298577 29 C 5.904403 5.175597 7.238397 14.022371 5.924118 30 C 5.678997 5.064404 6.702971 13.854745 5.860026 31 C 4.727883 4.596058 5.369777 12.614557 5.171133 32 H 2.099961 2.148979 6.618298 10.329029 1.081382 33 H 3.242694 2.152177 6.184819 12.520849 3.145625 34 H 3.303930 5.146624 2.000187 8.227646 4.480820 35 H 5.111908 6.039989 3.324279 10.953405 6.111909 36 H 7.067332 8.957014 3.354518 7.715624 8.362078 37 H 7.354263 9.487327 4.089378 5.637824 8.614451 38 H 8.558618 10.793348 5.844405 3.493574 9.712184 39 H 6.791990 8.984941 4.875033 3.498101 7.789476 40 H 5.195084 7.366445 2.495064 5.652348 6.372775 41 H 4.018078 4.524337 4.986984 10.848104 4.422275 42 H 6.830759 5.867056 8.313243 15.034210 6.713215 43 H 6.474072 5.686971 7.455026 14.749915 6.609344 44 H 3.280335 3.955629 3.977856 10.901389 4.124053 45 H 2.561311 4.213303 2.747438 9.148365 3.785524 46 H 5.619033 6.969439 2.959801 9.602837 6.651328 47 H 6.656479 7.876453 3.449647 10.503065 7.729937 48 H 6.000092 6.830650 4.159065 11.298790 6.863205 11 12 13 14 15 11 C 0.000000 12 C 2.523939 0.000000 13 C 3.382252 1.549994 0.000000 14 C 4.750756 2.539359 1.563680 0.000000 15 C 5.851910 3.903188 2.548926 1.528288 0.000000 16 C 5.430908 2.931607 2.517167 1.499953 2.483419 17 C 7.158468 4.697040 4.794930 3.907490 4.699987 18 C 6.731580 4.338070 4.273898 3.665367 4.344015 19 C 10.658205 8.970632 8.966266 8.916554 9.231018 20 C 7.528662 5.336825 5.299566 4.926155 5.459465 21 C 8.584551 6.433861 6.575422 6.149171 6.740148 22 C 9.509237 7.516173 7.645045 7.346231 7.851554 23 C 9.509243 7.678871 7.666811 7.543782 7.909441 24 C 8.568619 6.788310 6.607580 6.589621 6.855469 25 C 7.534999 5.570520 5.340101 5.225789 5.553253 26 C 3.226251 2.512854 1.519777 2.534868 3.006434 27 C 3.706880 3.580493 2.532856 3.623781 3.671523 28 C 4.305216 4.715834 3.805453 4.773153 4.682630 29 C 4.511640 5.071987 4.347920 5.129823 5.139818 30 C 4.117735 4.382377 3.844044 4.427485 4.686555 31 C 3.461580 3.100366 2.555718 3.126889 3.652131 32 H 3.127557 4.461635 5.169574 6.642788 7.587462 33 H 1.082073 2.851632 3.603540 4.791884 5.869273 34 H 4.488962 2.639407 1.926939 2.500510 3.060943 35 H 4.803913 2.754513 2.165335 1.094146 2.151397 36 H 8.047600 5.638386 5.847264 4.943613 5.709845 37 H 8.833792 6.620575 6.883040 6.321605 7.014018 38 H 10.378630 8.403506 8.620684 8.281554 8.825190 39 H 8.809504 7.223581 6.935779 7.062783 7.203341 40 H 6.920569 5.030705 4.587917 4.592330 4.795575 41 H 4.087772 3.826100 2.730159 3.866590 3.808678 42 H 5.330684 6.118200 5.431352 6.181651 6.109141 43 H 4.715790 5.059884 4.691961 5.103343 5.408836 44 H 2.707139 1.092274 2.188063 2.755644 4.189461 45 H 3.309982 1.092531 2.175144 2.783246 4.189806 46 H 6.086419 4.196772 2.775328 2.164754 1.092514 47 H 6.792850 4.704006 3.505534 2.170821 1.092304 48 H 5.801196 4.232370 2.807223 2.170255 1.093058 16 17 18 19 20 16 C 0.000000 17 C 2.430370 0.000000 18 C 2.227014 1.375295 0.000000 19 C 7.734658 6.606380 5.693683 0.000000 20 C 3.590427 2.532673 1.463728 4.230020 0.000000 21 C 4.723615 3.011000 2.499090 3.714482 1.404157 22 C 5.978051 4.392021 3.769442 2.450854 2.425903 23 C 6.326666 5.207452 4.269663 1.424027 2.805994 24 C 5.536789 4.951372 3.760912 2.451163 2.425956 25 C 4.152836 3.775678 2.484964 3.716054 1.403465 26 C 3.856363 6.218997 5.760300 10.347308 6.785426 27 C 4.882152 7.241873 6.587270 10.625841 7.426724 28 C 6.134884 8.529416 7.938600 11.972254 8.807828 29 C 6.575087 8.964110 8.565721 12.998110 9.583530 30 C 5.857155 8.166517 7.953970 12.780943 9.103329 31 C 4.509429 6.798887 6.593045 11.521608 7.763903 32 H 6.907542 8.193932 7.382534 9.543547 7.597231 33 H 5.638112 7.456923 7.186665 11.495988 8.133735 34 H 2.489363 4.246384 3.241309 7.161288 3.852480 35 H 2.113657 4.244856 4.325076 9.801239 5.694694 36 H 3.489349 1.080448 2.218518 6.601163 2.937688 37 H 4.834409 2.705680 2.726029 4.580386 2.163386 38 H 6.868428 5.049518 4.643919 2.672725 3.409510 39 H 6.177506 5.895852 4.631390 2.673838 3.409461 40 H 3.768981 4.055097 2.686344 4.591191 2.151911 41 H 4.914187 7.167889 6.332985 9.889042 6.988339 42 H 7.640460 10.031598 9.644188 14.024506 10.657299 43 H 6.495682 8.709578 8.642149 13.657980 9.864526 44 H 3.237159 4.899500 4.838840 9.792722 5.987424 45 H 2.574798 3.879334 3.489255 8.051400 4.417024 46 H 2.768181 4.830255 4.185152 8.534896 5.062743 47 H 2.706723 4.539867 4.403192 9.390829 5.563704 48 H 3.436973 5.729756 5.399412 10.209518 6.507681 21 22 23 24 25 21 C 0.000000 22 C 1.383465 0.000000 23 C 2.413064 1.404400 0.000000 24 C 2.788295 2.427187 1.403060 0.000000 25 C 2.414531 2.788985 2.413533 1.384926 0.000000 26 C 8.082719 9.132674 9.083833 7.954161 6.729471 27 C 8.782238 9.703066 9.458157 8.215977 7.113934 28 C 10.163829 11.088554 10.825249 9.564865 8.484369 29 C 10.900274 11.923826 11.789035 10.586226 9.425847 30 C 10.353645 11.473747 11.499974 10.392542 9.146650 31 C 8.992024 10.132721 10.214897 9.156388 7.880751 32 H 8.523790 9.038523 8.708267 7.798837 7.204133 33 H 9.193672 10.209028 10.292157 9.359418 8.244920 34 H 5.210959 6.097028 5.917114 4.763555 3.569540 35 H 6.808360 8.077734 8.404869 7.536839 6.159145 36 H 2.898402 4.226590 5.274473 5.301533 4.310510 37 H 1.085541 2.131630 3.391336 3.873740 3.403565 38 H 2.146551 1.084716 2.158835 3.409292 3.873682 39 H 3.873108 3.409621 2.157730 1.084826 2.147631 40 H 3.396554 3.873514 3.397301 2.142707 1.084555 41 H 8.363059 9.169984 8.792173 7.495978 6.494501 42 H 11.979513 12.993988 12.833349 11.611592 10.471526 43 H 11.065356 12.237219 12.348768 11.290151 10.012772 44 H 6.991094 8.161055 8.466313 7.662123 6.404137 45 H 5.430118 6.510884 6.750323 5.967466 4.768241 46 H 6.405810 7.387683 7.276634 6.130393 4.910335 47 H 6.737812 7.886898 8.057474 7.110644 5.813432 48 H 7.806941 8.904732 8.910624 7.802014 6.526989 26 27 28 29 30 26 C 0.000000 27 C 1.395794 0.000000 28 C 2.408583 1.386585 0.000000 29 C 2.828441 2.431649 1.386725 0.000000 30 C 2.446241 2.789131 2.382839 1.390798 0.000000 31 C 1.395831 2.380361 2.721506 2.394644 1.385352 32 H 5.407518 5.319054 6.024562 6.747875 6.816225 33 H 3.155054 3.784938 4.157779 4.028486 3.430238 34 H 3.191502 3.606135 4.992032 5.875836 5.633340 35 H 2.742023 4.019170 4.972068 5.028032 4.077040 36 H 7.264231 8.312575 9.593481 9.992689 9.146333 37 H 8.394358 9.231165 10.595617 11.217120 10.547878 38 H 10.122409 10.737923 12.124421 12.928852 12.432138 39 H 8.170948 8.249804 9.550255 10.666481 10.613481 40 H 5.884760 6.152947 7.506227 8.501273 8.315679 41 H 2.148901 1.082561 2.147727 3.406366 3.871569 42 H 3.911957 3.407181 2.148432 1.083736 2.164191 43 H 3.412975 3.872568 3.380656 2.164231 1.083989 44 H 2.798616 4.057918 5.006100 5.064159 4.120925 45 H 3.457922 4.456148 5.683216 6.126058 5.444931 46 H 3.350849 3.690833 4.795951 5.515789 5.294659 47 H 4.008866 4.725807 5.652845 5.990641 5.442877 48 H 2.665912 3.171235 3.934994 4.281164 3.915806 31 32 33 34 35 31 C 0.000000 32 H 6.186244 0.000000 33 H 2.937391 4.161036 0.000000 34 H 4.431274 5.111426 5.061450 0.000000 35 H 2.807973 7.104644 4.615830 3.507691 0.000000 36 H 7.782250 9.010600 8.337179 5.286330 5.185008 37 H 9.167620 9.023345 9.358644 5.759415 6.828660 38 H 11.076783 9.871223 11.069660 7.133645 8.951769 39 H 9.450438 7.777354 9.648749 5.021395 8.071842 40 H 7.105167 6.676013 7.620510 2.725790 5.607740 41 H 3.369629 5.042755 4.419665 3.168308 4.506541 42 H 3.388813 7.476424 4.788123 6.929522 6.034632 43 H 2.136422 7.587007 3.849762 6.554401 4.551532 44 H 2.866779 5.165925 2.644322 3.601871 2.520357 45 H 4.127254 4.641672 3.777768 2.479383 3.136796 46 H 4.297827 7.386204 6.274604 2.621628 3.060463 47 H 4.452877 8.586029 6.752392 3.889505 2.513589 48 H 3.118434 7.736287 5.687586 3.712058 2.476715 36 37 38 39 40 36 H 0.000000 37 H 2.233026 0.000000 38 H 4.673356 2.456395 0.000000 39 H 6.324363 4.958531 4.304436 0.000000 40 H 4.795723 4.300312 4.958221 2.473211 0.000000 41 H 8.243368 8.923021 10.227226 7.425086 5.484218 42 H 11.055670 12.299881 14.003630 11.653142 9.528791 43 H 9.636042 11.174630 13.162781 11.565434 9.227425 44 H 5.763661 7.022739 8.988377 8.174127 5.935194 45 H 4.771940 5.598503 7.365894 6.500461 4.390296 46 H 5.854175 6.837112 8.406534 6.364872 4.051800 47 H 5.447306 6.912698 8.804553 7.539775 5.183834 48 H 6.736740 8.085610 9.890541 8.070633 5.698160 41 42 43 44 45 41 H 0.000000 42 H 4.290462 0.000000 43 H 4.955095 2.523050 0.000000 44 H 4.535923 6.065922 4.590833 0.000000 45 H 4.515262 7.182774 6.106792 1.772653 0.000000 46 H 3.512648 6.478430 6.135784 4.723817 4.369819 47 H 4.884147 6.910355 6.033991 4.859876 4.865467 48 H 3.506339 5.184111 4.632013 4.422685 4.755808 46 47 48 46 H 0.000000 47 H 1.773411 0.000000 48 H 1.771788 1.770281 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2379756 0.0707958 0.0647243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.2764071691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.029183 -0.005853 -0.000678 Rot= 0.999999 -0.000160 -0.000221 -0.001076 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3158 2692. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2432 2198. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28493475 A.U. after 11 cycles NFock= 11 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 -0.000000257 0.000057603 -0.000019335 2 9 -0.000015954 0.000088161 0.000001822 3 9 -0.000106804 0.000051946 0.000067434 4 8 -0.000107799 -0.000008465 0.000059877 5 7 -0.000082698 -0.000226164 0.000128119 6 7 -0.000091785 -0.000071532 -0.000143806 7 7 -0.000091957 -0.000070371 -0.000049861 8 7 -0.000064846 0.000033359 0.000009503 9 7 0.000027201 0.000130450 -0.000045697 10 6 -0.000028531 0.000097946 0.000016090 11 6 0.000138019 0.000139658 0.000053421 12 6 0.000083804 0.000081492 -0.000036775 13 6 0.000061299 -0.000051564 0.000077948 14 6 0.000106590 0.000079063 0.000029046 15 6 -0.000003895 -0.000022851 -0.000001582 16 6 -0.000006821 -0.000124705 0.000014287 17 6 0.000014411 -0.000071736 -0.000014784 18 6 0.000019722 0.000002073 0.000003430 19 6 -0.000051460 -0.000245729 0.000102322 20 6 0.000015071 -0.000004212 0.000022071 21 6 0.000046220 -0.000028584 -0.000060251 22 6 0.000021945 0.000010129 -0.000061888 23 6 0.000076885 0.000089187 -0.000017371 24 6 -0.000075683 0.000047467 0.000039835 25 6 -0.000035984 -0.000019480 -0.000000224 26 6 -0.000066186 0.000030086 -0.000019730 27 6 0.000050068 0.000016027 0.000002802 28 6 0.000121079 -0.000040170 -0.000084052 29 6 -0.000022472 -0.000010596 -0.000008425 30 6 0.000030939 -0.000013222 -0.000002463 31 6 0.000049115 -0.000035823 -0.000006967 32 1 -0.000007670 0.000006550 -0.000018722 33 1 -0.000018845 -0.000051245 -0.000035000 34 1 0.000029949 0.000058980 -0.000037581 35 1 -0.000024046 0.000052074 -0.000046846 36 1 0.000013847 -0.000001937 0.000014310 37 1 -0.000029191 0.000025814 -0.000011803 38 1 0.000022968 -0.000002384 0.000011579 39 1 0.000016577 0.000008327 0.000021789 40 1 -0.000014572 0.000014983 0.000000223 41 1 -0.000006712 0.000042790 0.000000552 42 1 0.000013059 0.000000526 -0.000001164 43 1 -0.000018970 -0.000000568 0.000005682 44 1 -0.000046904 -0.000040590 0.000045426 45 1 0.000042596 -0.000011622 -0.000002163 46 1 0.000012895 0.000017662 -0.000000814 47 1 -0.000002533 -0.000027560 -0.000000707 48 1 0.000008311 -0.000001246 0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245729 RMS 0.000058649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279886 RMS 0.000047051 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 18 20 21 DE= 3.98D-05 DEPred=-2.52D-04 R=-1.58D-01 Trust test=-1.58D-01 RLast= 4.17D-01 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00000 0.00242 0.00365 0.00490 0.00683 Eigenvalues --- 0.00850 0.00978 0.01220 0.01297 0.01423 Eigenvalues --- 0.01620 0.01814 0.01833 0.01920 0.01985 Eigenvalues --- 0.02045 0.02103 0.02128 0.02135 0.02136 Eigenvalues --- 0.02156 0.02175 0.02185 0.02208 0.02214 Eigenvalues --- 0.02229 0.02230 0.02241 0.02245 0.02260 Eigenvalues --- 0.02263 0.02398 0.02460 0.02548 0.02720 Eigenvalues --- 0.03498 0.03840 0.04546 0.04729 0.05098 Eigenvalues --- 0.05402 0.05593 0.05646 0.05851 0.06316 Eigenvalues --- 0.06609 0.07743 0.08051 0.09526 0.12509 Eigenvalues --- 0.15469 0.15659 0.15908 0.15960 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16016 0.16038 0.16055 0.16385 0.17235 Eigenvalues --- 0.17898 0.18913 0.21254 0.21820 0.22045 Eigenvalues --- 0.22369 0.22986 0.23278 0.23559 0.23721 Eigenvalues --- 0.24387 0.24480 0.24720 0.24885 0.24984 Eigenvalues --- 0.25006 0.25103 0.25505 0.25946 0.26305 Eigenvalues --- 0.28028 0.28996 0.29474 0.29881 0.30315 Eigenvalues --- 0.32706 0.33691 0.34308 0.34436 0.34504 Eigenvalues --- 0.34555 0.34617 0.34819 0.35115 0.35350 Eigenvalues --- 0.35369 0.35416 0.35441 0.35515 0.35532 Eigenvalues --- 0.35704 0.35797 0.35931 0.36395 0.36970 Eigenvalues --- 0.39033 0.40199 0.41471 0.42205 0.42322 Eigenvalues --- 0.42866 0.43759 0.44693 0.45258 0.46435 Eigenvalues --- 0.46672 0.46813 0.47015 0.47433 0.47635 Eigenvalues --- 0.47812 0.48156 0.48716 0.50860 0.51746 Eigenvalues --- 0.52676 0.52850 0.53646 0.55808 0.59054 Eigenvalues --- 0.63609 0.68590 1.22831 Eigenvalue 1 is 4.65D-06 Eigenvector: D16 D15 D30 D31 D14 1 0.28240 0.28068 0.26957 0.26372 0.26319 D32 D19 D18 D33 D34 1 0.26006 0.24658 0.24486 0.23820 0.23235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.21617422D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.600 Iteration 1 RMS(Cart)= 0.11008964 RMS(Int)= 0.00501837 Iteration 2 RMS(Cart)= 0.00879950 RMS(Int)= 0.00002820 Iteration 3 RMS(Cart)= 0.00006222 RMS(Int)= 0.00001446 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29474 -0.00000 0.00000 -0.00059 -0.00059 3.29415 R2 3.23652 0.00002 0.00000 0.00038 0.00038 3.23690 R3 2.57024 0.00004 0.00000 0.00178 0.00178 2.57202 R4 2.54559 -0.00013 0.00000 -0.00056 -0.00056 2.54503 R5 2.66251 -0.00009 0.00000 -0.00063 -0.00063 2.66188 R6 1.84029 -0.00006 0.00000 -0.00088 -0.00088 1.83941 R7 2.56805 -0.00013 0.00000 -0.00074 -0.00073 2.56731 R8 2.55054 0.00005 0.00000 0.00056 0.00057 2.55111 R9 2.73290 -0.00023 0.00000 -0.00151 -0.00151 2.73138 R10 2.50609 0.00007 0.00000 0.00050 0.00049 2.50659 R11 2.56892 -0.00003 0.00000 0.00023 0.00022 2.56914 R12 2.49960 -0.00014 0.00000 -0.00066 -0.00066 2.49894 R13 2.46960 -0.00003 0.00000 0.00049 0.00049 2.47009 R14 2.60584 -0.00000 0.00000 -0.00022 -0.00022 2.60562 R15 2.20929 -0.00007 0.00000 -0.00005 -0.00005 2.20924 R16 2.04352 -0.00001 0.00000 -0.00002 -0.00002 2.04350 R17 2.04482 0.00001 0.00000 -0.00011 -0.00011 2.04471 R18 2.92907 -0.00016 0.00000 0.00138 0.00138 2.93044 R19 2.06410 0.00001 0.00000 -0.00005 -0.00005 2.06404 R20 2.06458 0.00000 0.00000 0.00043 0.00043 2.06501 R21 2.95493 -0.00006 0.00000 0.00408 0.00408 2.95901 R22 2.87196 0.00009 0.00000 -0.00103 -0.00103 2.87094 R23 2.88805 0.00002 0.00000 -0.00147 -0.00147 2.88657 R24 2.83450 0.00004 0.00000 0.00022 0.00022 2.83472 R25 2.06764 0.00006 0.00000 0.00063 0.00063 2.06826 R26 2.06455 -0.00000 0.00000 -0.00033 -0.00033 2.06422 R27 2.06416 0.00002 0.00000 -0.00004 -0.00004 2.06412 R28 2.06558 -0.00000 0.00000 0.00003 0.00003 2.06561 R29 2.59893 -0.00003 0.00000 0.00005 0.00005 2.59898 R30 2.04175 0.00001 0.00000 0.00003 0.00003 2.04178 R31 2.76604 -0.00001 0.00000 0.00023 0.00023 2.76628 R32 2.69102 0.00007 0.00000 0.00008 0.00008 2.69110 R33 2.65347 -0.00007 0.00000 -0.00018 -0.00018 2.65329 R34 2.65216 -0.00006 0.00000 0.00018 0.00018 2.65234 R35 2.61437 0.00001 0.00000 -0.00000 -0.00000 2.61437 R36 2.05138 0.00003 0.00000 0.00006 0.00006 2.05143 R37 2.65393 -0.00005 0.00000 0.00008 0.00008 2.65401 R38 2.04982 0.00001 0.00000 0.00003 0.00003 2.04984 R39 2.65140 -0.00003 0.00000 -0.00001 -0.00001 2.65139 R40 2.61713 0.00002 0.00000 -0.00010 -0.00010 2.61703 R41 2.05002 0.00000 0.00000 0.00007 0.00007 2.05009 R42 2.04951 -0.00000 0.00000 0.00001 0.00001 2.04952 R43 2.63767 0.00005 0.00000 -0.00019 -0.00019 2.63748 R44 2.63774 0.00001 0.00000 -0.00133 -0.00133 2.63641 R45 2.62027 0.00001 0.00000 0.00020 0.00020 2.62046 R46 2.04574 -0.00003 0.00000 -0.00003 -0.00003 2.04572 R47 2.62053 -0.00002 0.00000 0.00027 0.00027 2.62080 R48 2.62823 -0.00001 0.00000 -0.00013 -0.00013 2.62809 R49 2.04796 0.00000 0.00000 0.00005 0.00005 2.04802 R50 2.61794 0.00001 0.00000 -0.00037 -0.00037 2.61756 R51 2.04844 0.00001 0.00000 0.00001 0.00001 2.04845 A1 1.55967 -0.00001 0.00000 0.00024 0.00025 1.55992 A2 1.85887 0.00001 0.00000 0.00029 0.00029 1.85916 A3 1.91471 -0.00000 0.00000 0.00054 0.00051 1.91522 A4 2.11368 0.00012 0.00000 0.00811 0.00804 2.12172 A5 2.25161 -0.00012 0.00000 -0.01004 -0.01009 2.24152 A6 1.77538 -0.00003 0.00000 -0.00069 -0.00068 1.77470 A7 1.77919 -0.00003 0.00000 -0.00028 -0.00029 1.77890 A8 1.95479 0.00001 0.00000 -0.00004 -0.00004 1.95475 A9 2.02294 0.00002 0.00000 0.00047 0.00046 2.02340 A10 2.11368 0.00001 0.00000 -0.00019 -0.00018 2.11350 A11 2.14652 -0.00002 0.00000 -0.00028 -0.00028 2.14625 A12 1.93251 0.00004 0.00000 -0.00009 -0.00008 1.93243 A13 2.13893 -0.00005 0.00000 -0.00344 -0.00344 2.13549 A14 2.21160 0.00001 0.00000 0.00350 0.00349 2.21509 A15 1.96389 -0.00028 0.00000 0.00399 0.00397 1.96786 A16 1.89019 0.00007 0.00000 -0.01147 -0.01145 1.87873 A17 1.87150 0.00012 0.00000 0.01256 0.01256 1.88406 A18 1.93056 0.00009 0.00000 -0.00074 -0.00075 1.92981 A19 1.91258 0.00004 0.00000 -0.00334 -0.00340 1.90918 A20 1.89293 -0.00004 0.00000 -0.00082 -0.00079 1.89214 A21 1.91636 -0.00003 0.00000 0.00309 0.00308 1.91944 A22 1.92770 0.00001 0.00000 -0.00209 -0.00210 1.92560 A23 1.86436 0.00000 0.00000 -0.00063 -0.00065 1.86372 A24 1.90735 0.00003 0.00000 -0.00204 -0.00203 1.90532 A25 1.91780 -0.00003 0.00000 0.00494 0.00494 1.92274 A26 1.92999 0.00002 0.00000 -0.00313 -0.00312 1.92687 A27 1.93809 -0.00004 0.00000 -0.00099 -0.00099 1.93710 A28 1.92822 0.00008 0.00000 -0.00391 -0.00391 1.92431 A29 1.88159 -0.00003 0.00000 -0.00089 -0.00089 1.88070 A30 1.92306 -0.00002 0.00000 0.00287 0.00286 1.92593 A31 1.90458 0.00003 0.00000 0.00085 0.00084 1.90543 A32 1.88695 -0.00002 0.00000 0.00213 0.00212 1.88908 A33 1.92458 -0.00003 0.00000 0.00052 0.00052 1.92510 A34 1.93321 0.00003 0.00000 -0.00008 -0.00008 1.93313 A35 1.93163 -0.00000 0.00000 -0.00069 -0.00069 1.93094 A36 1.89411 0.00000 0.00000 -0.00004 -0.00004 1.89407 A37 1.89061 0.00000 0.00000 -0.00024 -0.00024 1.89037 A38 1.88852 -0.00000 0.00000 0.00054 0.00054 1.88906 A39 1.98676 -0.00000 0.00000 -0.00008 -0.00009 1.98667 A40 2.13767 -0.00006 0.00000 0.00337 0.00335 2.14102 A41 2.15874 0.00006 0.00000 -0.00324 -0.00326 2.15548 A42 1.93222 0.00001 0.00000 -0.00035 -0.00035 1.93187 A43 2.10244 0.00001 0.00000 0.00008 0.00008 2.10252 A44 2.24834 -0.00002 0.00000 0.00026 0.00026 2.24861 A45 1.99130 -0.00001 0.00000 0.00022 0.00022 1.99152 A46 2.08840 0.00007 0.00000 -0.00057 -0.00057 2.08784 A47 2.20342 -0.00006 0.00000 0.00038 0.00038 2.20380 A48 2.11588 -0.00005 0.00000 0.00038 0.00038 2.11625 A49 2.09680 0.00006 0.00000 -0.00045 -0.00045 2.09634 A50 2.07051 -0.00001 0.00000 0.00008 0.00008 2.07059 A51 2.11135 0.00002 0.00000 -0.00007 -0.00007 2.11129 A52 2.09664 -0.00004 0.00000 -0.00010 -0.00010 2.09654 A53 2.07515 0.00002 0.00000 0.00016 0.00016 2.07531 A54 2.09250 0.00002 0.00000 0.00007 0.00007 2.09257 A55 2.10073 0.00001 0.00000 0.00003 0.00003 2.10075 A56 2.08995 -0.00003 0.00000 -0.00010 -0.00010 2.08985 A57 2.09630 0.00000 0.00000 0.00014 0.00014 2.09644 A58 2.09838 0.00006 0.00000 -0.00008 -0.00008 2.09830 A59 2.08851 -0.00006 0.00000 -0.00006 -0.00006 2.08844 A60 2.09303 0.00004 0.00000 0.00004 0.00004 2.09308 A61 2.08996 -0.00004 0.00000 -0.00034 -0.00034 2.08962 A62 2.10019 0.00000 0.00000 0.00030 0.00030 2.10049 A63 2.11046 -0.00001 0.00000 -0.00006 -0.00006 2.11040 A64 2.08027 -0.00001 0.00000 -0.00072 -0.00073 2.07955 A65 2.09243 0.00003 0.00000 0.00079 0.00079 2.09322 A66 2.10425 -0.00008 0.00000 0.00096 0.00096 2.10521 A67 2.13636 0.00012 0.00000 -0.00090 -0.00090 2.13546 A68 2.04219 -0.00004 0.00000 0.00002 0.00002 2.04221 A69 2.09291 0.00003 0.00000 -0.00034 -0.00034 2.09257 A70 2.08927 -0.00002 0.00000 0.00005 0.00005 2.08932 A71 2.10099 -0.00001 0.00000 0.00029 0.00029 2.10128 A72 2.06995 0.00002 0.00000 0.00018 0.00018 2.07013 A73 2.07489 -0.00001 0.00000 -0.00008 -0.00008 2.07481 A74 2.13835 -0.00001 0.00000 -0.00010 -0.00010 2.13825 A75 2.06234 -0.00001 0.00000 0.00022 0.00022 2.06256 A76 2.10033 -0.00001 0.00000 -0.00048 -0.00048 2.09985 A77 2.12051 0.00002 0.00000 0.00026 0.00026 2.12077 A78 2.08068 0.00003 0.00000 -0.00077 -0.00077 2.07991 A79 2.12022 -0.00000 0.00000 0.00046 0.00046 2.12068 A80 2.08227 -0.00003 0.00000 0.00031 0.00030 2.08258 A81 2.08001 0.00007 0.00000 -0.00181 -0.00181 2.07819 A82 2.05312 -0.00006 0.00000 0.00077 0.00076 2.05389 A83 2.14990 -0.00000 0.00000 0.00096 0.00096 2.15086 A84 3.13991 0.00008 0.00000 -0.00316 -0.00316 3.13675 A85 3.14557 -0.00020 0.00000 0.00586 0.00586 3.15143 D1 0.00018 -0.00002 0.00000 0.00175 0.00175 0.00193 D2 3.13595 0.00001 0.00000 0.01233 0.01235 -3.13488 D3 0.00375 0.00002 0.00000 -0.00075 -0.00075 0.00301 D4 -3.11959 -0.00001 0.00000 -0.00027 -0.00027 -3.11986 D5 1.22656 0.00000 0.00000 -0.00115 -0.00115 1.22541 D6 -0.87805 -0.00002 0.00000 0.00073 0.00073 -0.87732 D7 -2.97782 -0.00005 0.00000 0.00608 0.00608 -2.97175 D8 0.00713 0.00003 0.00000 0.00562 0.00564 0.01276 D9 3.07050 -0.00002 0.00000 -0.01203 -0.01217 3.05833 D10 -0.00942 -0.00000 0.00000 -0.00670 -0.00671 -0.01613 D11 -3.13391 -0.00005 0.00000 -0.00478 -0.00476 -3.13867 D12 -3.06480 0.00003 0.00000 0.01164 0.01156 -3.05325 D13 0.09390 -0.00002 0.00000 0.01356 0.01350 0.10740 D14 -1.49568 0.00004 0.00000 0.11074 0.11073 -1.38495 D15 2.64798 0.00007 0.00000 0.11713 0.11711 2.76509 D16 0.60854 0.00001 0.00000 0.11737 0.11741 0.72595 D17 1.55110 0.00000 0.00000 0.09011 0.09009 1.64118 D18 -0.58843 0.00002 0.00000 0.09650 0.09647 -0.49196 D19 -2.62788 -0.00003 0.00000 0.09674 0.09677 -2.53111 D20 -0.00288 -0.00004 0.00000 -0.00301 -0.00303 -0.00591 D21 3.12942 0.00001 0.00000 -0.00256 -0.00256 3.12686 D22 -0.00248 0.00004 0.00000 -0.00079 -0.00077 -0.00325 D23 -3.13458 -0.00001 0.00000 -0.00125 -0.00125 -3.13583 D24 0.00700 -0.00002 0.00000 0.00443 0.00442 0.01142 D25 3.13061 0.00003 0.00000 0.00232 0.00228 3.13289 D26 -0.00408 0.00000 0.00000 -0.00224 -0.00224 -0.00632 D27 -3.13978 -0.00003 0.00000 -0.01299 -0.01297 3.13044 D28 0.00713 0.00002 0.00000 0.00166 0.00167 0.00880 D29 3.13805 0.00003 0.00000 0.00528 0.00528 -3.13985 D30 1.05222 0.00006 0.00000 0.11562 0.11562 1.16784 D31 -3.11408 0.00007 0.00000 0.11368 0.11368 -3.00041 D32 -0.99346 0.00009 0.00000 0.11164 0.11163 -0.88183 D33 -3.11433 0.00002 0.00000 0.10312 0.10312 -3.01121 D34 -0.99745 0.00003 0.00000 0.10118 0.10118 -0.89627 D35 1.12318 0.00005 0.00000 0.09914 0.09913 1.22231 D36 -1.02820 0.00005 0.00000 0.09952 0.09954 -0.92867 D37 1.08868 0.00006 0.00000 0.09759 0.09759 1.18627 D38 -3.07388 0.00009 0.00000 0.09554 0.09554 -2.97834 D39 -1.01157 0.00001 0.00000 0.01739 0.01739 -0.99418 D40 1.12766 0.00000 0.00000 0.01764 0.01764 1.14531 D41 -3.09708 0.00001 0.00000 0.01749 0.01749 -3.07959 D42 -3.12156 0.00002 0.00000 0.01620 0.01620 -3.10536 D43 -0.98233 0.00002 0.00000 0.01645 0.01645 -0.96588 D44 1.07612 0.00003 0.00000 0.01630 0.01630 1.09241 D45 1.04839 0.00003 0.00000 0.01336 0.01336 1.06175 D46 -3.09556 0.00003 0.00000 0.01361 0.01361 -3.08195 D47 -1.03712 0.00003 0.00000 0.01346 0.01346 -1.02366 D48 -0.01621 0.00002 0.00000 0.02139 0.02139 0.00519 D49 -3.12676 0.00005 0.00000 0.01808 0.01808 -3.10867 D50 2.06166 -0.00003 0.00000 0.02742 0.02742 2.08908 D51 -1.04889 -0.00001 0.00000 0.02411 0.02411 -1.02478 D52 -2.11451 -0.00000 0.00000 0.02609 0.02609 -2.08843 D53 1.05813 0.00003 0.00000 0.02278 0.02277 1.08090 D54 1.01820 0.00002 0.00000 0.00613 0.00613 1.02433 D55 3.11519 0.00002 0.00000 0.00636 0.00636 3.12155 D56 -1.07340 0.00004 0.00000 0.00653 0.00653 -1.06687 D57 -1.12401 -0.00003 0.00000 0.00979 0.00979 -1.11422 D58 0.97297 -0.00003 0.00000 0.01003 0.01003 0.98300 D59 3.06757 -0.00002 0.00000 0.01019 0.01019 3.07777 D60 3.08991 -0.00002 0.00000 0.00497 0.00497 3.09488 D61 -1.09629 -0.00001 0.00000 0.00521 0.00520 -1.09109 D62 0.99831 -0.00000 0.00000 0.00537 0.00537 1.00368 D63 2.28026 -0.00000 0.00000 -0.03991 -0.03991 2.24036 D64 -0.86772 0.00003 0.00000 -0.02827 -0.02827 -0.89598 D65 -1.85493 -0.00002 0.00000 -0.04187 -0.04187 -1.89680 D66 1.28027 0.00001 0.00000 -0.03022 -0.03023 1.25005 D67 0.22511 -0.00001 0.00000 -0.03789 -0.03788 0.18723 D68 -2.92287 0.00002 0.00000 -0.02624 -0.02624 -2.94911 D69 -0.00690 -0.00003 0.00000 -0.00032 -0.00033 -0.00723 D70 -3.13699 -0.00005 0.00000 -0.00421 -0.00422 -3.14121 D71 3.11450 0.00001 0.00000 -0.00086 -0.00086 3.11364 D72 -0.01559 -0.00000 0.00000 -0.00475 -0.00475 -0.02034 D73 3.00814 -0.00002 0.00000 0.00066 0.00067 3.00881 D74 -0.13650 -0.00001 0.00000 0.00391 0.00391 -0.13260 D75 -0.14553 -0.00000 0.00000 0.00476 0.00476 -0.14078 D76 2.99301 0.00001 0.00000 0.00800 0.00800 3.00101 D77 3.13348 0.00002 0.00000 0.00389 0.00389 3.13737 D78 -0.01871 0.00000 0.00000 0.00313 0.00313 -0.01558 D79 -0.00511 0.00000 0.00000 0.00070 0.00069 -0.00441 D80 3.12589 -0.00001 0.00000 -0.00006 -0.00006 3.12582 D81 -3.13466 -0.00002 0.00000 -0.00441 -0.00441 -3.13908 D82 -0.00020 -0.00001 0.00000 -0.00296 -0.00296 -0.00316 D83 0.00396 -0.00001 0.00000 -0.00125 -0.00125 0.00270 D84 3.13842 0.00001 0.00000 0.00020 0.00020 3.13862 D85 0.00267 -0.00000 0.00000 0.00050 0.00050 0.00317 D86 3.13955 -0.00001 0.00000 -0.00040 -0.00040 3.13915 D87 -3.12845 0.00001 0.00000 0.00125 0.00125 -3.12720 D88 0.00843 0.00001 0.00000 0.00035 0.00035 0.00878 D89 3.14129 0.00001 0.00000 -0.00145 -0.00145 3.13984 D90 0.00099 0.00000 0.00000 -0.00116 -0.00116 -0.00016 D91 0.00437 0.00001 0.00000 -0.00055 -0.00055 0.00382 D92 -3.13592 0.00001 0.00000 -0.00026 -0.00026 -3.13618 D93 3.14077 -0.00001 0.00000 0.00090 0.00090 -3.14152 D94 0.00143 -0.00001 0.00000 0.00016 0.00016 0.00159 D95 -0.00213 -0.00001 0.00000 0.00061 0.00061 -0.00152 D96 -3.14146 -0.00001 0.00000 -0.00013 -0.00013 -3.14159 D97 -0.00039 0.00001 0.00000 0.00061 0.00061 0.00022 D98 -3.13481 -0.00000 0.00000 -0.00085 -0.00085 -3.13565 D99 3.13893 0.00001 0.00000 0.00135 0.00135 3.14028 D100 0.00452 -0.00000 0.00000 -0.00011 -0.00011 0.00441 D101 -3.11344 -0.00000 0.00000 -0.00706 -0.00706 -3.12050 D102 0.02266 -0.00001 0.00000 -0.00613 -0.00613 0.01653 D103 -0.00127 -0.00003 0.00000 -0.00394 -0.00394 -0.00521 D104 3.13483 -0.00003 0.00000 -0.00301 -0.00301 3.13182 D105 -0.00955 0.00003 0.00000 0.01210 0.01210 0.00255 D106 3.11281 0.00000 0.00000 0.00693 0.00693 3.11974 D107 -3.12114 0.00006 0.00000 0.00889 0.00889 -3.11225 D108 0.00122 0.00003 0.00000 0.00371 0.00371 0.00493 D109 3.14148 0.00000 0.00000 0.00084 0.00084 -3.14086 D110 0.00047 0.00001 0.00000 0.00108 0.00108 0.00156 D111 0.00541 0.00000 0.00000 -0.00009 -0.00009 0.00532 D112 -3.13559 0.00001 0.00000 0.00015 0.00015 -3.13545 D113 -3.14054 0.00002 0.00000 0.00248 0.00248 -3.13806 D114 -0.00076 0.00000 0.00000 0.00017 0.00017 -0.00059 D115 0.00046 0.00002 0.00000 0.00224 0.00224 0.00270 D116 3.14024 -0.00000 0.00000 -0.00007 -0.00007 3.14017 D117 -0.00054 -0.00001 0.00000 -0.00252 -0.00252 -0.00306 D118 3.13749 -0.00002 0.00000 -0.00393 -0.00394 3.13355 D119 -3.14029 0.00001 0.00000 -0.00018 -0.00018 -3.14047 D120 -0.00227 -0.00000 0.00000 -0.00159 -0.00159 -0.00386 D121 3.12232 -0.00004 0.00000 -0.00560 -0.00560 3.11672 D122 -0.00032 -0.00001 0.00000 -0.00047 -0.00047 -0.00078 D123 -0.01579 -0.00003 0.00000 -0.00421 -0.00422 -0.02000 D124 -3.13842 -0.00000 0.00000 0.00092 0.00092 -3.13750 Item Value Threshold Converged? Maximum Force 0.000280 0.000002 NO RMS Force 0.000047 0.000001 NO Maximum Displacement 0.826757 0.000006 NO RMS Displacement 0.114050 0.000004 NO Predicted change in Energy=-7.062451D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.877420 8.153579 6.747401 2 9 0 -1.855777 10.895814 2.959201 3 9 0 2.401423 9.382746 -0.049268 4 8 0 1.176784 8.351613 4.465832 5 7 0 1.084315 11.284746 4.962043 6 7 0 2.343443 11.049157 5.414579 7 7 0 2.279520 12.942785 4.151632 8 7 0 -0.468619 7.296146 6.522079 9 7 0 3.549489 3.938810 12.075299 10 6 0 3.009639 12.074901 4.901313 11 6 0 1.073160 12.403999 4.207315 12 6 0 0.008758 10.347805 5.195414 13 6 0 0.039126 9.144354 4.217906 14 6 0 -1.264907 8.297777 4.404095 15 6 0 -1.254740 7.070262 3.495039 16 6 0 -1.414911 7.883665 5.838045 17 6 0 -2.139760 7.429173 8.113088 18 6 0 -0.855684 7.033830 7.819211 19 6 0 2.804523 4.472756 11.349579 20 6 0 0.079854 6.379075 8.735137 21 6 0 -0.216019 6.237504 10.100348 22 6 0 0.670304 5.613244 10.959827 23 6 0 1.887772 5.114262 10.468664 24 6 0 2.196184 5.252967 9.106972 25 6 0 1.300158 5.877955 8.255854 26 6 0 0.151067 9.636309 2.784895 27 6 0 1.240259 9.272741 1.991520 28 6 0 1.340062 9.750710 0.693640 29 6 0 0.390265 10.592255 0.134093 30 6 0 -0.697528 10.966401 0.915656 31 6 0 -0.794571 10.486826 2.211513 32 1 0 4.067603 12.202095 5.085433 33 1 0 0.170586 12.782089 3.745617 34 1 0 1.027458 7.913211 5.321962 35 1 0 -2.115986 8.933365 4.140324 36 1 0 -2.687644 7.319298 9.037833 37 1 0 -1.146387 6.629227 10.499640 38 1 0 0.432758 5.511204 12.013297 39 1 0 3.136309 4.867930 8.726400 40 1 0 1.535979 5.980338 7.202206 41 1 0 2.004917 8.621755 2.395779 42 1 0 0.504580 10.945796 -0.883987 43 1 0 -1.467621 11.627692 0.535270 44 1 0 -0.932366 10.894249 5.102228 45 1 0 0.096210 9.983611 6.221979 46 1 0 -0.384748 6.445995 3.710934 47 1 0 -2.156471 6.471761 3.642559 48 1 0 -1.210705 7.369223 2.444566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.786863 0.000000 3 F 8.693201 5.428076 0.000000 4 O 4.656323 4.235483 4.790522 0.000000 5 N 5.356030 3.578656 5.519566 2.976248 0.000000 6 N 6.117041 4.866810 5.712609 3.088359 1.358564 7 N 7.501236 4.765780 5.507840 4.732189 2.198721 8 N 2.566766 5.251277 7.468175 2.837166 4.555683 9 N 9.351788 12.677541 13.340150 9.110793 10.518473 10 C 7.310422 5.369760 5.667969 4.172755 2.082044 11 C 6.334445 3.522937 5.386162 4.061946 1.349987 12 C 3.943769 2.962677 5.844901 2.425151 1.445387 13 C 3.985752 2.870995 4.883242 1.408606 2.495484 14 C 2.848170 3.030947 5.869546 2.443064 3.840851 15 C 3.792693 3.909375 5.592604 2.914893 5.038368 16 C 1.743191 4.189886 7.174406 2.969651 4.310553 17 C 1.712895 6.217781 9.542686 5.015261 5.932048 18 C 2.547554 6.287671 8.833975 4.136742 5.476979 19 C 8.186146 11.548702 12.417898 8.067282 9.495417 20 C 3.980632 7.583471 9.569613 4.829196 6.269832 21 C 4.690059 8.682433 10.943412 6.177146 7.318996 22 C 6.064996 9.914466 11.764611 7.065915 8.265032 23 C 6.767002 10.189825 11.362688 6.857109 8.309230 24 C 6.302585 9.276593 10.046587 5.672826 7.402638 25 C 4.990597 7.949425 9.081376 4.527524 6.334759 26 C 5.203045 2.375744 3.627792 2.351188 2.885874 27 C 6.389539 3.627150 2.350578 2.640971 3.591169 28 C 7.548907 4.081350 1.346773 4.026607 4.542900 29 C 7.769218 3.621891 2.353994 4.939944 4.926495 30 C 6.831774 2.350021 3.611446 4.791024 4.432781 31 C 5.509680 1.361054 4.067493 3.677952 3.425245 32 H 8.208895 6.427570 6.090158 4.854581 3.123582 33 H 6.302710 2.877956 5.561772 4.600029 2.134626 34 H 4.163859 4.774055 5.735627 0.973372 3.391169 35 H 2.825720 2.305204 6.177509 3.359572 4.055384 36 H 2.445020 7.101636 10.617525 6.074757 6.823820 37 H 4.404478 8.692825 11.465089 6.691082 7.570659 38 H 6.757890 10.779984 12.820684 8.098501 9.136657 39 H 7.132802 9.721980 9.896260 5.841937 7.717292 40 H 4.940437 7.325913 8.056628 3.638641 5.775732 41 H 6.556905 4.515944 2.591251 2.245863 3.811134 42 H 8.801845 4.510419 2.595745 5.983494 5.884475 43 H 7.255863 2.561592 4.511205 5.759764 5.121162 44 H 3.741804 2.333507 6.319549 3.364300 2.058918 45 H 3.530943 3.909998 6.708471 2.629660 2.063188 46 H 4.283618 4.746569 5.525068 2.576748 5.209312 47 H 3.603931 4.486607 6.548116 3.914359 5.950509 48 H 4.680549 3.621852 4.829177 3.278827 5.190003 6 7 8 9 10 6 N 0.000000 7 N 2.277048 0.000000 8 N 4.818644 6.712362 0.000000 9 N 9.817167 12.061048 7.632506 0.000000 10 C 1.326428 1.359528 6.128757 10.860639 0.000000 11 C 2.215108 1.322382 5.815959 11.819340 2.083240 12 C 2.447587 3.602743 3.361629 10.047129 3.474859 13 C 3.220276 4.410424 2.997146 10.057780 4.228369 14 C 4.648802 5.848316 2.474509 10.051187 5.725874 15 C 5.697645 6.885393 3.135599 10.320245 6.723760 16 C 4.932027 6.487488 1.307115 8.894407 6.166083 17 C 6.362810 8.100808 2.311217 7.762042 7.642945 18 C 5.669173 7.628656 1.378834 6.862870 6.990512 19 C 8.870505 11.127778 6.479950 1.169077 9.970698 20 C 6.161137 8.302370 2.457533 5.399068 7.464870 21 C 7.187439 9.304608 3.740126 4.833578 8.456361 22 C 7.943445 10.132288 4.880872 3.512508 9.161391 23 C 7.808610 10.066982 5.088098 2.593118 8.983568 24 C 6.873955 9.148531 4.237620 3.517017 8.055312 25 C 5.991879 8.228949 2.854087 4.838174 7.251028 26 C 3.703767 4.163060 4.452742 11.415882 4.312469 27 C 4.011235 4.383535 5.230024 11.638985 4.410182 28 C 4.998000 4.798921 6.577758 12.969268 5.088602 29 C 5.648646 5.023436 7.239363 14.030019 5.637886 30 C 5.430898 4.820835 6.704860 13.855028 5.554937 31 C 4.519180 4.387008 5.372863 12.611171 4.922299 32 H 2.100079 2.148917 6.834441 10.835523 1.081372 33 H 3.241881 2.153665 6.181657 12.609685 3.145786 34 H 3.402139 5.313563 2.014769 8.231893 4.628786 35 H 5.097726 5.949458 3.326719 10.954771 6.059735 36 H 7.235444 8.953842 3.354643 7.717235 8.496211 37 H 7.587657 9.586191 4.089639 5.636692 8.846987 38 H 8.823985 10.974730 5.843969 3.491458 10.015126 39 H 7.057221 9.320186 4.873476 3.499872 8.160133 40 H 5.435121 7.637704 2.492456 5.654122 6.679033 41 H 3.888449 4.672230 4.990186 10.863184 4.383080 42 H 6.562319 5.700513 8.313655 15.043683 6.404678 43 H 6.218244 5.371090 7.456686 14.746611 6.269624 44 H 3.294311 3.926366 3.895816 10.820761 4.119917 45 H 2.614831 4.220176 2.762528 9.095390 3.821744 46 H 5.615561 7.035682 2.938081 9.577410 6.680079 47 H 6.658966 7.862018 3.438035 10.492136 7.724528 48 H 5.915645 6.794140 4.145135 11.277331 6.781616 11 12 13 14 15 11 C 0.000000 12 C 2.517385 0.000000 13 C 3.419741 1.550722 0.000000 14 C 4.729307 2.539887 1.565841 0.000000 15 C 5.863037 3.902562 2.549212 1.527507 0.000000 16 C 5.411396 2.917498 2.515633 1.500068 2.485348 17 C 7.094140 4.652673 4.781405 3.908513 4.715767 18 C 6.753144 4.314395 4.269004 3.664430 4.342700 19 C 10.812686 8.955794 8.962812 8.912396 9.215121 20 C 7.601812 5.318413 5.296584 4.924198 5.451377 21 C 8.626441 6.403396 6.566429 6.147535 6.738140 22 C 9.585044 7.488803 7.636793 7.343662 7.845492 23 C 9.644084 7.663409 7.663622 7.540103 7.895110 24 C 8.741000 6.785461 6.610502 6.585367 6.834122 25 C 7.683193 5.568982 5.344584 5.222178 5.533033 26 C 3.245558 2.517356 1.519234 2.533468 3.010846 27 C 3.839590 3.596845 2.532983 3.612054 3.651918 28 C 4.411020 4.732321 3.805333 4.760710 4.665365 29 C 4.509978 5.081562 4.347097 5.122220 5.138719 30 C 4.004628 4.381533 3.842834 4.428620 4.705699 31 C 3.338743 3.093272 2.553997 3.133778 3.678600 32 H 3.127066 4.463710 5.131375 6.644064 7.562565 33 H 1.082015 2.837928 3.670621 4.754291 5.892309 34 H 4.627279 2.642161 1.926513 2.499061 3.042472 35 H 4.713856 2.761955 2.166805 1.094478 2.151579 36 H 7.958125 5.586289 5.830763 4.945011 5.730428 37 H 8.824270 6.580045 6.869605 6.320899 7.019308 38 H 10.433317 8.369947 8.609462 8.279312 8.822642 39 H 9.026132 7.230385 6.943116 7.058107 7.176261 40 H 7.102605 5.043252 4.599740 4.587473 4.766459 41 H 4.295952 3.847318 2.730859 3.850979 3.773707 42 H 5.326443 6.128829 5.430576 6.173078 6.106622 43 H 4.532343 5.053191 4.690316 5.108545 5.438356 44 H 2.665024 1.092246 2.188140 2.709177 4.160512 45 H 3.297208 1.092758 2.173458 2.828317 4.212941 46 H 6.153836 4.193167 2.778098 2.164312 1.092340 47 H 6.777973 4.703541 3.506340 2.170060 1.092284 48 H 5.802783 4.233935 2.803195 2.169079 1.093074 16 17 18 19 20 16 C 0.000000 17 C 2.430595 0.000000 18 C 2.227100 1.375322 0.000000 19 C 7.734011 6.607664 5.693832 0.000000 20 C 3.590440 2.533049 1.463850 4.230033 0.000000 21 C 4.723814 3.011654 2.499378 3.714645 1.404060 22 C 5.977924 4.392947 3.769638 2.451023 2.425772 23 C 6.326132 5.208510 4.269766 1.424069 2.805965 24 C 5.535924 4.952180 3.760811 2.451141 2.425949 25 C 4.152141 3.776202 2.484826 3.716024 1.403558 26 C 3.853021 6.205560 5.755935 10.346831 6.783806 27 C 4.875984 7.231658 6.585415 10.632970 7.429416 28 C 6.127042 8.517447 7.935774 11.981256 8.810319 29 C 6.567358 8.948211 8.560130 13.002463 9.582547 30 C 5.852163 8.148315 7.946647 12.778831 9.099020 31 C 4.506995 6.781398 6.585833 11.516370 7.758602 32 H 7.019489 8.395168 7.643511 10.028837 7.945442 33 H 5.557573 7.284656 7.119683 11.567319 8.118013 34 H 2.496474 4.249230 3.248968 7.164277 3.860219 35 H 2.115569 4.248060 4.327910 9.802132 5.697229 36 H 3.489556 1.080464 2.218694 6.603852 2.938484 37 H 4.834892 2.705981 2.726336 4.580661 2.163264 38 H 6.868492 5.050553 4.644225 2.672858 3.409409 39 H 6.176638 5.896866 4.631428 2.673446 3.409627 40 H 3.767140 4.054613 2.685255 4.591591 2.151550 41 H 4.908074 7.161579 6.333890 9.900712 6.994494 42 H 7.631959 10.015315 9.638436 14.030328 10.656588 43 H 6.491528 8.689226 8.633298 13.652604 9.858016 44 H 3.136542 4.746560 4.721304 9.707178 5.882977 45 H 2.615467 3.886002 3.486899 7.999798 4.394191 46 H 2.766357 4.840006 4.176754 8.509642 5.046082 47 H 2.713585 4.571930 4.410487 9.381132 5.562741 48 H 3.438321 5.744465 5.396790 10.188760 6.497478 21 22 23 24 25 21 C 0.000000 22 C 1.383464 0.000000 23 C 2.413145 1.404441 0.000000 24 C 2.788338 2.427175 1.403055 0.000000 25 C 2.414587 2.788953 2.413513 1.384873 0.000000 26 C 8.074805 9.126016 9.083246 7.960203 6.736247 27 C 8.779892 9.702953 9.464365 8.228124 7.125310 28 C 10.161209 11.088814 10.832716 9.578454 8.496288 29 C 10.893011 11.919123 11.792129 10.596315 9.434804 30 C 10.341803 11.463534 11.497446 10.397814 9.152133 31 C 8.979153 10.120803 10.209797 9.158889 7.884392 32 H 8.892421 9.458494 9.163418 8.244111 7.596385 33 H 9.130370 10.182675 10.341357 9.462285 8.323775 34 H 5.214135 6.099420 5.921385 4.771699 3.581111 35 H 6.811712 8.080361 8.406160 7.537090 6.159802 36 H 2.899680 4.228533 5.276731 5.303421 4.311789 37 H 1.085571 2.131750 3.391490 3.873809 3.403611 38 H 2.146577 1.084730 2.158824 3.409264 3.873663 39 H 3.873186 3.409526 2.157547 1.084861 2.147793 40 H 3.396301 3.873482 3.397587 2.143145 1.084559 41 H 8.365261 9.174706 8.802710 7.511685 6.508886 42 H 11.972589 12.989976 12.837550 11.622782 10.481061 43 H 11.050400 12.223571 12.343247 11.293124 10.016361 44 H 6.868743 8.047921 8.376161 7.592750 6.331882 45 H 5.401163 6.471236 6.704819 5.925544 4.737357 46 H 6.395041 7.372452 7.252915 6.099323 4.880356 47 H 6.747093 7.891141 8.049498 7.091605 5.795117 48 H 7.802640 8.895579 8.892219 7.776444 6.503798 26 27 28 29 30 26 C 0.000000 27 C 1.395695 0.000000 28 C 2.408349 1.386689 0.000000 29 C 2.828039 2.431798 1.386869 0.000000 30 C 2.446081 2.789442 2.383059 1.390727 0.000000 31 C 1.395127 2.379692 2.720747 2.393873 1.385155 32 H 5.216798 5.113442 5.721592 6.374180 6.451391 33 H 3.289271 4.066519 4.457746 4.229272 3.472610 34 H 3.189645 3.603533 4.989538 5.873438 5.631436 35 H 2.733285 3.999615 4.948935 5.008303 4.067400 36 H 7.247486 8.300295 9.579131 9.973082 9.123140 37 H 8.381122 9.223467 10.586960 11.203189 10.529259 38 H 10.112331 10.734861 12.121520 12.920308 12.417501 39 H 8.182334 8.267768 9.570438 10.683464 10.625318 40 H 5.898876 6.170788 7.524329 8.517081 8.328871 41 H 2.148834 1.082548 2.147987 3.406640 3.871865 42 H 3.911575 3.407180 2.148294 1.083764 2.164302 43 H 3.412707 3.872863 3.381010 2.164443 1.083994 44 H 2.850662 4.126269 5.089918 5.150041 4.193774 45 H 3.455021 4.439704 5.671327 6.125298 5.454627 46 H 3.364929 3.686126 4.795850 5.530453 5.324047 47 H 4.009324 4.702041 5.627910 5.981109 5.455851 48 H 2.666444 3.136217 3.904310 4.276602 3.942157 31 32 33 34 35 31 C 0.000000 32 H 5.902737 0.000000 33 H 2.924592 4.161519 0.000000 34 H 4.429241 5.262410 5.188937 0.000000 35 H 2.807079 7.057946 4.494094 3.509733 0.000000 36 H 7.759872 9.224779 8.125215 5.287950 5.188217 37 H 9.148655 9.357146 9.230869 5.760431 6.833013 38 H 11.060656 10.294436 11.013130 7.134232 8.954941 39 H 9.458730 8.240991 9.810078 5.031023 8.071336 40 H 7.116665 7.042735 7.750879 2.744068 5.606455 41 H 3.368913 4.930289 4.742912 3.165439 4.485797 42 H 3.388298 7.064516 4.991669 6.927032 6.013397 43 H 2.136436 7.188367 3.784532 6.552496 4.547108 44 H 2.922536 5.168214 2.573099 3.574323 2.484206 45 H 4.138907 4.688856 3.737563 2.442092 3.214049 46 H 4.329496 7.405765 6.360478 2.596624 3.060812 47 H 4.474753 8.582407 6.726519 3.877573 2.511754 48 H 3.153875 7.628326 5.735836 3.685743 2.478240 36 37 38 39 40 36 H 0.000000 37 H 2.233506 0.000000 38 H 4.675413 2.456589 0.000000 39 H 6.326501 4.958632 4.304263 0.000000 40 H 4.795970 4.299908 4.958203 2.474202 0.000000 41 H 8.236103 8.920394 10.229558 7.446342 5.504428 42 H 11.035592 12.285984 13.995709 11.671589 9.544950 43 H 9.609594 11.152421 13.144122 11.575196 9.239169 44 H 5.599131 6.882461 8.865867 8.124363 5.886354 45 H 4.772572 5.576228 7.324961 6.456356 4.365774 46 H 5.868717 6.833753 8.394723 6.327956 4.011858 47 H 5.487207 6.932865 8.814534 7.512072 5.152355 48 H 6.756849 8.089249 9.885030 8.038311 5.666429 41 42 43 44 45 41 H 0.000000 42 H 4.290576 0.000000 43 H 4.955368 2.523658 0.000000 44 H 4.595294 6.156480 4.656344 0.000000 45 H 4.487496 7.182431 6.122681 1.772307 0.000000 46 H 3.489134 6.492489 6.173122 4.692819 4.364790 47 H 4.847069 6.898391 6.059157 4.815337 4.905208 48 H 3.451295 5.178160 4.673967 4.423398 4.776180 46 47 48 46 H 0.000000 47 H 1.773229 0.000000 48 H 1.771509 1.770621 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2410013 0.0698183 0.0646618 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6085301602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.026102 0.003945 0.001303 Rot= 0.999999 0.000205 0.000311 0.001056 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= 39858075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2438 1668. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3198 2671. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28499935 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 -0.000018132 0.000127654 0.000017491 2 9 0.000067426 0.000156121 -0.000106961 3 9 0.000096891 -0.000046381 -0.000070371 4 8 0.000159836 -0.000013907 0.000284364 5 7 0.000141723 -0.000124966 -0.000212353 6 7 -0.000173647 0.000091508 0.000427317 7 7 0.000113677 -0.000207254 -0.000387607 8 7 0.000169208 0.000408409 -0.000065163 9 7 0.000246115 0.000281459 -0.000067515 10 6 -0.000102612 0.000054284 -0.000198202 11 6 -0.000100284 0.000217782 0.000496212 12 6 -0.000068158 -0.000201676 -0.000182478 13 6 -0.000551381 -0.000214092 -0.000113625 14 6 0.000345361 0.000314063 0.000040483 15 6 -0.000122520 -0.000139305 -0.000019843 16 6 0.000093070 -0.000163022 0.000038449 17 6 -0.000069900 -0.000097666 -0.000118581 18 6 0.000048596 -0.000058182 -0.000029123 19 6 -0.000491024 -0.000556406 0.000181284 20 6 0.000065924 0.000004724 -0.000072492 21 6 -0.000003432 -0.000032341 -0.000050994 22 6 0.000085466 0.000019691 0.000023537 23 6 0.000215493 0.000227129 -0.000103841 24 6 -0.000013444 0.000044422 0.000044523 25 6 -0.000127074 0.000028815 0.000001558 26 6 -0.000035160 0.000036046 -0.000105442 27 6 0.000089592 -0.000008804 -0.000035165 28 6 -0.000209430 0.000137905 0.000111238 29 6 0.000106755 -0.000067896 -0.000063057 30 6 -0.000034248 -0.000014911 0.000061801 31 6 -0.000043453 0.000047600 -0.000032872 32 1 -0.000000939 0.000005062 -0.000014064 33 1 -0.000021080 0.000017946 0.000006208 34 1 -0.000057580 -0.000070479 0.000086024 35 1 0.000051097 0.000063654 0.000064813 36 1 -0.000008450 0.000008618 -0.000008684 37 1 -0.000008146 -0.000011852 0.000004255 38 1 0.000014819 0.000002879 0.000000685 39 1 -0.000010691 0.000011918 0.000002091 40 1 0.000012882 -0.000018426 -0.000001361 41 1 -0.000002676 0.000032027 -0.000012972 42 1 -0.000018118 0.000012558 0.000012574 43 1 -0.000002086 0.000005789 -0.000019213 44 1 0.000013614 -0.000132992 0.000163019 45 1 0.000145157 -0.000086965 -0.000010086 46 1 0.000036465 -0.000031371 -0.000004602 47 1 -0.000010242 -0.000030504 0.000012334 48 1 -0.000015262 -0.000028666 0.000026411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000556406 RMS 0.000147429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000606783 RMS 0.000110923 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 15 16 17 18 19 20 21 22 DE= -6.46D-05 DEPred=-7.06D-05 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 4.25D-01 DXNew= 8.4090D-02 1.2736D+00 Trust test= 9.15D-01 RLast= 4.25D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- -0.08012 -0.00172 -0.00008 0.00003 0.00383 Eigenvalues --- 0.00487 0.00632 0.00983 0.01045 0.01356 Eigenvalues --- 0.01392 0.01466 0.01695 0.01810 0.01890 Eigenvalues --- 0.01924 0.02043 0.02096 0.02107 0.02131 Eigenvalues --- 0.02133 0.02154 0.02174 0.02183 0.02208 Eigenvalues --- 0.02219 0.02230 0.02232 0.02238 0.02248 Eigenvalues --- 0.02250 0.02260 0.02272 0.02404 0.02456 Eigenvalues --- 0.02583 0.02844 0.03927 0.04419 0.04883 Eigenvalues --- 0.05353 0.05507 0.05583 0.05716 0.05869 Eigenvalues --- 0.06080 0.07586 0.07975 0.09310 0.12336 Eigenvalues --- 0.13567 0.14713 0.15555 0.15785 0.15939 Eigenvalues --- 0.15990 0.15997 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16015 0.16029 0.16077 0.16134 Eigenvalues --- 0.17304 0.18629 0.19448 0.21048 0.21570 Eigenvalues --- 0.21974 0.22353 0.22725 0.23241 0.23427 Eigenvalues --- 0.23742 0.24113 0.24519 0.24799 0.24872 Eigenvalues --- 0.24983 0.25012 0.25034 0.25718 0.26212 Eigenvalues --- 0.26784 0.28296 0.28646 0.29491 0.29873 Eigenvalues --- 0.32029 0.33137 0.33526 0.33988 0.34306 Eigenvalues --- 0.34480 0.34525 0.34547 0.34609 0.35198 Eigenvalues --- 0.35252 0.35391 0.35436 0.35464 0.35517 Eigenvalues --- 0.35551 0.35660 0.35880 0.36092 0.36318 Eigenvalues --- 0.36937 0.38522 0.41354 0.41561 0.41677 Eigenvalues --- 0.42283 0.43145 0.43412 0.44942 0.45163 Eigenvalues --- 0.46023 0.46679 0.46735 0.47108 0.47228 Eigenvalues --- 0.47509 0.47994 0.48342 0.48730 0.51119 Eigenvalues --- 0.51555 0.52814 0.53651 0.54535 0.58639 Eigenvalues --- 0.63076 0.64056 1.21681 Eigenvalue 3 is -7.60D-05 should be greater than 0.000000 Eigenvector: D65 D63 D67 D66 D64 1 0.36502 0.36108 0.35016 0.29613 0.29220 D68 D34 D37 D33 D35 1 0.28128 -0.15321 -0.14459 -0.14459 -0.14055 Eigenvalue 4 is 3.36D-05 Eigenvector: D16 D15 D14 D6 D5 1 0.32457 0.31401 0.31264 -0.22206 -0.21020 D31 D7 D32 D30 D34 1 0.20226 -0.19792 0.19762 0.19624 0.18929 Use linear search instead of GDIIS. RFO step: Lambda=-8.01369645D-02 EMin=-8.01188894D-02 I= 1 Eig= -8.01D-02 Dot1= 2.53D-04 I= 1 Stepn= 2.10D-01 RXN= 2.10D-01 EDone=F I= 2 Eig= -1.72D-03 Dot1= 1.58D-05 I= 2 Stepn= 1.05D-01 RXN= 2.35D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 2.69D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.35D-01 in eigenvector direction(s). Step.Grad= 2.19D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.05487346 RMS(Int)= 0.00069836 Iteration 2 RMS(Cart)= 0.00142671 RMS(Int)= 0.00007957 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00007957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00003 0.00000 -0.01436 -0.01435 3.27980 R2 3.23690 -0.00010 0.00000 0.00008 0.00008 3.23698 R3 2.57202 -0.00007 0.00000 -0.00003 -0.00003 2.57199 R4 2.54503 0.00013 0.00000 0.01015 0.01015 2.55518 R5 2.66188 0.00020 0.00000 0.01320 0.01320 2.67508 R6 1.83941 0.00012 0.00000 0.01063 0.01063 1.85004 R7 2.56731 -0.00011 0.00000 0.00137 0.00130 2.56861 R8 2.55111 -0.00005 0.00000 -0.00534 -0.00541 2.54569 R9 2.73138 -0.00009 0.00000 -0.00150 -0.00150 2.72989 R10 2.50659 0.00014 0.00000 0.00344 0.00348 2.51007 R11 2.56914 -0.00005 0.00000 -0.00509 -0.00501 2.56413 R12 2.49894 -0.00006 0.00000 0.00379 0.00381 2.50275 R13 2.47009 -0.00012 0.00000 -0.00004 -0.00003 2.47006 R14 2.60562 -0.00001 0.00000 -0.00101 -0.00102 2.60460 R15 2.20924 -0.00001 0.00000 -0.00250 -0.00250 2.20674 R16 2.04350 -0.00000 0.00000 0.00265 0.00265 2.04614 R17 2.04471 0.00002 0.00000 0.00250 0.00250 2.04721 R18 2.93044 -0.00023 0.00000 -0.01989 -0.01989 2.91055 R19 2.06404 -0.00009 0.00000 0.00483 0.00483 2.06887 R20 2.06501 0.00003 0.00000 0.00536 0.00536 2.07037 R21 2.95901 -0.00059 0.00000 -0.03602 -0.03602 2.92299 R22 2.87094 0.00034 0.00000 0.00305 0.00305 2.87399 R23 2.88657 0.00018 0.00000 0.00952 0.00952 2.89609 R24 2.83472 -0.00027 0.00000 -0.01173 -0.01173 2.82299 R25 2.06826 -0.00002 0.00000 0.00575 0.00575 2.07401 R26 2.06422 0.00005 0.00000 0.00186 0.00186 2.06608 R27 2.06412 0.00003 0.00000 0.00460 0.00460 2.06871 R28 2.06561 -0.00003 0.00000 -0.00310 -0.00310 2.06251 R29 2.59898 0.00005 0.00000 0.00095 0.00094 2.59992 R30 2.04178 -0.00000 0.00000 -0.00097 -0.00097 2.04081 R31 2.76628 -0.00005 0.00000 -0.00048 -0.00048 2.76580 R32 2.69110 0.00003 0.00000 0.00882 0.00882 2.69992 R33 2.65329 -0.00001 0.00000 -0.00569 -0.00569 2.64760 R34 2.65234 -0.00010 0.00000 -0.01119 -0.01119 2.64115 R35 2.61437 0.00001 0.00000 0.00421 0.00421 2.61858 R36 2.05143 0.00001 0.00000 0.00261 0.00261 2.05404 R37 2.65401 -0.00008 0.00000 -0.00895 -0.00895 2.64505 R38 2.04984 -0.00000 0.00000 -0.00022 -0.00022 2.04962 R39 2.65139 -0.00000 0.00000 -0.00552 -0.00552 2.64587 R40 2.61703 0.00005 0.00000 0.00513 0.00513 2.62216 R41 2.05009 -0.00002 0.00000 -0.00172 -0.00172 2.04837 R42 2.04952 0.00000 0.00000 -0.00048 -0.00048 2.04904 R43 2.63748 0.00007 0.00000 -0.00117 -0.00117 2.63631 R44 2.63641 0.00021 0.00000 0.00244 0.00243 2.63884 R45 2.62046 -0.00002 0.00000 -0.00237 -0.00237 2.61809 R46 2.04572 -0.00002 0.00000 -0.00245 -0.00245 2.04327 R47 2.62080 -0.00012 0.00000 -0.00719 -0.00718 2.61362 R48 2.62809 0.00000 0.00000 0.00543 0.00543 2.63352 R49 2.04802 -0.00001 0.00000 -0.00139 -0.00139 2.04663 R50 2.61756 -0.00000 0.00000 -0.00181 -0.00181 2.61575 R51 2.04845 0.00001 0.00000 0.00153 0.00153 2.04998 A1 1.55992 -0.00012 0.00000 -0.00660 -0.00660 1.55332 A2 1.85916 -0.00005 0.00000 0.00057 0.00057 1.85972 A3 1.91522 0.00009 0.00000 0.00150 0.00110 1.91632 A4 2.12172 0.00015 0.00000 0.02292 0.02309 2.14481 A5 2.24152 -0.00024 0.00000 -0.02324 -0.02309 2.21843 A6 1.77470 -0.00014 0.00000 -0.00175 -0.00217 1.77253 A7 1.77890 -0.00009 0.00000 -0.00010 -0.00033 1.77858 A8 1.95475 -0.00015 0.00000 -0.00045 -0.00046 1.95429 A9 2.02340 0.00009 0.00000 0.00088 0.00073 2.02413 A10 2.11350 -0.00004 0.00000 0.00109 0.00116 2.11466 A11 2.14625 -0.00006 0.00000 -0.00202 -0.00195 2.14430 A12 1.93243 0.00005 0.00000 0.00044 -0.00021 1.93221 A13 2.13549 -0.00002 0.00000 0.00723 0.00702 2.14251 A14 2.21509 -0.00002 0.00000 -0.00680 -0.00700 2.20809 A15 1.96786 -0.00017 0.00000 -0.00103 -0.00105 1.96681 A16 1.87873 0.00002 0.00000 -0.01490 -0.01491 1.86383 A17 1.88406 0.00013 0.00000 0.01502 0.01505 1.89911 A18 1.92981 0.00007 0.00000 0.00113 0.00108 1.93089 A19 1.90918 -0.00003 0.00000 -0.01028 -0.01028 1.89889 A20 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2.05672 A76 2.09985 0.00004 0.00000 0.00691 0.00691 2.10676 A77 2.12077 -0.00000 0.00000 -0.00108 -0.00108 2.11969 A78 2.07991 0.00005 0.00000 0.00160 0.00159 2.08151 A79 2.12068 -0.00004 0.00000 -0.00219 -0.00218 2.11850 A80 2.08258 -0.00001 0.00000 0.00058 0.00059 2.08316 A81 2.07819 0.00018 0.00000 -0.00149 -0.00149 2.07670 A82 2.05389 -0.00019 0.00000 0.00284 0.00284 2.05673 A83 2.15086 0.00000 0.00000 -0.00124 -0.00126 2.14960 A84 3.13675 0.00036 0.00000 -0.01106 -0.01106 3.12569 A85 3.15143 -0.00061 0.00000 -0.06986 -0.06986 3.08157 D1 0.00193 -0.00014 0.00000 -0.00777 -0.00774 -0.00582 D2 -3.13488 -0.00012 0.00000 -0.03044 -0.03057 3.11773 D3 0.00301 0.00009 0.00000 -0.00188 -0.00196 0.00104 D4 -3.11986 0.00005 0.00000 0.00089 0.00085 -3.11901 D5 1.22541 -0.00008 0.00000 0.04020 0.04020 1.26561 D6 -0.87732 0.00019 0.00000 0.06800 0.06808 -0.80924 D7 -2.97175 -0.00004 0.00000 0.04445 0.04437 -2.92738 D8 0.01276 -0.00023 0.00000 -0.04863 -0.04870 -0.03594 D9 3.05833 -0.00026 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-3.11463 D28 0.00880 -0.00007 0.00000 -0.01693 -0.01685 -0.00806 D29 -3.13985 -0.00009 0.00000 -0.02039 -0.02033 3.12300 D30 1.16784 0.00020 0.00000 0.03865 0.03855 1.20639 D31 -3.00041 0.00004 0.00000 0.02626 0.02635 -2.97405 D32 -0.88183 0.00018 0.00000 0.02923 0.02924 -0.85259 D33 -3.01121 0.00017 0.00000 0.01965 0.01955 -2.99166 D34 -0.89627 0.00001 0.00000 0.00726 0.00735 -0.88892 D35 1.22231 0.00015 0.00000 0.01023 0.01023 1.23254 D36 -0.92867 0.00017 0.00000 0.02742 0.02731 -0.90136 D37 1.18627 0.00001 0.00000 0.01502 0.01512 1.20139 D38 -2.97834 0.00015 0.00000 0.01799 0.01800 -2.96034 D39 -0.99418 -0.00005 0.00000 -0.01416 -0.01425 -1.00843 D40 1.14531 -0.00007 0.00000 -0.02977 -0.02982 1.11549 D41 -3.07959 -0.00015 0.00000 -0.03133 -0.03135 -3.11094 D42 -3.10536 0.00018 0.00000 0.01414 0.01412 -3.09124 D43 -0.96588 0.00015 0.00000 -0.00147 -0.00144 -0.96732 D44 1.09241 0.00007 0.00000 -0.00303 -0.00297 1.08944 D45 1.06175 0.00011 0.00000 0.01357 0.01356 1.07532 D46 -3.08195 0.00008 0.00000 -0.00204 -0.00200 -3.08395 D47 -1.02366 0.00000 0.00000 -0.00360 -0.00353 -1.02719 D48 0.00519 0.00010 0.00000 0.01769 0.01768 0.02287 D49 -3.10867 0.00015 0.00000 0.02424 0.02424 -3.08444 D50 2.08908 0.00004 0.00000 0.00714 0.00716 2.09623 D51 -1.02478 0.00009 0.00000 0.01369 0.01371 -1.01107 D52 -2.08843 -0.00003 0.00000 -0.00532 -0.00533 -2.09376 D53 1.08090 0.00002 0.00000 0.00123 0.00122 1.08212 D54 1.02433 -0.00009 0.00000 -0.00996 -0.01007 1.01425 D55 3.12155 -0.00010 0.00000 -0.01179 -0.01191 3.10964 D56 -1.06687 -0.00010 0.00000 -0.00895 -0.00907 -1.07594 D57 -1.11422 0.00005 0.00000 -0.00854 -0.00848 -1.12271 D58 0.98300 0.00004 0.00000 -0.01037 -0.01032 0.97268 D59 3.07777 0.00004 0.00000 -0.00754 -0.00748 3.07029 D60 3.09488 0.00003 0.00000 -0.00160 -0.00154 3.09334 D61 -1.09109 0.00002 0.00000 -0.00343 -0.00337 -1.09446 D62 1.00368 0.00002 0.00000 -0.00060 -0.00053 1.00315 D63 2.24036 -0.00002 0.00000 0.03199 0.03190 2.27225 D64 -0.89598 -0.00000 0.00000 0.00707 0.00707 -0.88892 D65 -1.89680 0.00012 0.00000 0.04581 0.04577 -1.85103 D66 1.25005 0.00014 0.00000 0.02089 0.02094 1.27099 D67 0.18723 0.00009 0.00000 0.04113 0.04112 0.22835 D68 -2.94911 0.00011 0.00000 0.01621 0.01629 -2.93282 D69 -0.00723 -0.00003 0.00000 0.01081 0.01085 0.00362 D70 -3.14121 -0.00002 0.00000 0.01450 0.01454 -3.12667 D71 3.11364 0.00002 0.00000 0.00768 0.00767 3.12131 D72 -0.02034 0.00003 0.00000 0.01138 0.01136 -0.00898 D73 3.00881 0.00001 0.00000 0.00655 0.00658 3.01539 D74 -0.13260 -0.00001 0.00000 -0.00177 -0.00176 -0.13436 D75 -0.14078 -0.00000 0.00000 0.00259 0.00259 -0.13819 D76 3.00101 -0.00002 0.00000 -0.00572 -0.00575 2.99525 D77 3.13737 -0.00002 0.00000 -0.00724 -0.00722 3.13014 D78 -0.01558 -0.00001 0.00000 -0.00541 -0.00540 -0.02098 D79 -0.00441 0.00000 0.00000 0.00095 0.00093 -0.00348 D80 3.12582 0.00001 0.00000 0.00278 0.00276 3.12858 D81 -3.13908 0.00002 0.00000 0.00923 0.00923 -3.12984 D82 -0.00316 0.00001 0.00000 0.00441 0.00441 0.00125 D83 0.00270 0.00000 0.00000 0.00113 0.00113 0.00384 D84 3.13862 -0.00001 0.00000 -0.00369 -0.00369 3.13493 D85 0.00317 -0.00002 0.00000 -0.00381 -0.00382 -0.00065 D86 3.13915 0.00001 0.00000 0.00118 0.00119 3.14034 D87 -3.12720 -0.00002 0.00000 -0.00561 -0.00561 -3.13282 D88 0.00878 -0.00000 0.00000 -0.00062 -0.00061 0.00817 D89 3.13984 0.00004 0.00000 0.00636 0.00635 -3.13700 D90 -0.00016 0.00003 0.00000 0.00461 0.00460 0.00444 D91 0.00382 0.00002 0.00000 0.00137 0.00138 0.00520 D92 -3.13618 0.00000 0.00000 -0.00037 -0.00037 -3.13655 D93 -3.14152 -0.00004 0.00000 -0.00432 -0.00432 3.13735 D94 0.00159 -0.00002 0.00000 -0.00066 -0.00067 0.00093 D95 -0.00152 -0.00002 0.00000 -0.00257 -0.00257 -0.00409 D96 -3.14159 -0.00000 0.00000 0.00109 0.00108 -3.14051 D97 0.00022 0.00001 0.00000 -0.00030 -0.00030 -0.00008 D98 -3.13565 0.00002 0.00000 0.00454 0.00454 -3.13111 D99 3.14028 -0.00001 0.00000 -0.00398 -0.00399 3.13630 D100 0.00441 0.00000 0.00000 0.00086 0.00085 0.00526 D101 -3.12050 0.00001 0.00000 -0.00077 -0.00077 -3.12127 D102 0.01653 0.00001 0.00000 0.00139 0.00140 0.01793 D103 -0.00521 -0.00004 0.00000 -0.00703 -0.00704 -0.01225 D104 3.13182 -0.00003 0.00000 -0.00487 -0.00488 3.12695 D105 0.00255 0.00005 0.00000 -0.00119 -0.00118 0.00138 D106 3.11974 -0.00001 0.00000 0.00410 0.00410 3.12383 D107 -3.11225 0.00010 0.00000 0.00514 0.00515 -3.10710 D108 0.00493 0.00004 0.00000 0.01042 0.01042 0.01535 D109 -3.14086 0.00001 0.00000 0.00268 0.00268 -3.13819 D110 0.00156 0.00001 0.00000 -0.00018 -0.00019 0.00137 D111 0.00532 0.00001 0.00000 0.00050 0.00050 0.00582 D112 -3.13545 0.00000 0.00000 -0.00236 -0.00237 -3.13781 D113 -3.13806 0.00001 0.00000 0.00165 0.00165 -3.13641 D114 -0.00059 -0.00001 0.00000 -0.00050 -0.00050 -0.00110 D115 0.00270 0.00002 0.00000 0.00452 0.00452 0.00723 D116 3.14017 -0.00000 0.00000 0.00237 0.00237 -3.14064 D117 -0.00306 -0.00002 0.00000 -0.00137 -0.00136 -0.00442 D118 3.13355 -0.00004 0.00000 -0.00228 -0.00226 3.13129 D119 -3.14047 0.00001 0.00000 0.00079 0.00079 -3.13968 D120 -0.00386 -0.00001 0.00000 -0.00011 -0.00011 -0.00397 D121 3.11672 -0.00007 0.00000 -0.00110 -0.00109 3.11563 D122 -0.00078 -0.00001 0.00000 -0.00626 -0.00625 -0.00703 D123 -0.02000 -0.00005 0.00000 -0.00021 -0.00020 -0.02020 D124 -3.13750 0.00000 0.00000 -0.00536 -0.00535 3.14033 Item Value Threshold Converged? Maximum Force 0.000607 0.000002 NO RMS Force 0.000111 0.000001 NO Maximum Displacement 0.306761 0.000006 NO RMS Displacement 0.055215 0.000004 NO Predicted change in Energy=-2.047080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.858485 8.185432 6.755809 2 9 0 -1.818776 10.920062 2.953017 3 9 0 2.436006 9.347165 -0.029444 4 8 0 1.190401 8.369506 4.517450 5 7 0 1.063795 11.308474 4.943437 6 7 0 2.341081 11.127918 5.371807 7 7 0 2.185534 12.970141 4.042847 8 7 0 -0.439981 7.354450 6.534299 9 7 0 3.520791 3.867610 12.084397 10 6 0 2.963698 12.146274 4.789055 11 6 0 0.989128 12.420765 4.187148 12 6 0 0.009472 10.353683 5.195682 13 6 0 0.049086 9.155564 4.228653 14 6 0 -1.246581 8.333801 4.424823 15 6 0 -1.275965 7.072493 3.554807 16 6 0 -1.394406 7.937062 5.857430 17 6 0 -2.116994 7.445307 8.111004 18 6 0 -0.828709 7.057745 7.822923 19 6 0 2.771976 4.370700 11.342891 20 6 0 0.096504 6.380191 8.732326 21 6 0 -0.216641 6.201491 10.086188 22 6 0 0.653849 5.548053 10.943745 23 6 0 1.871781 5.050453 10.466040 24 6 0 2.195337 5.228415 9.115477 25 6 0 1.316911 5.884563 8.265044 26 6 0 0.174008 9.636670 2.791324 27 6 0 1.265035 9.260969 2.007266 28 6 0 1.369886 9.731154 0.708281 29 6 0 0.434006 10.571616 0.133278 30 6 0 -0.654814 10.961999 0.910575 31 6 0 -0.760396 10.496085 2.209717 32 1 0 4.026506 12.303965 4.923101 33 1 0 0.061885 12.771311 3.750160 34 1 0 1.005549 7.908785 5.361253 35 1 0 -2.088431 8.984799 4.156415 36 1 0 -2.671395 7.319511 9.029215 37 1 0 -1.152775 6.586330 10.482441 38 1 0 0.400064 5.417232 11.990104 39 1 0 3.136608 4.844447 8.739273 40 1 0 1.572319 6.008769 7.218595 41 1 0 2.022917 8.607816 2.417279 42 1 0 0.552732 10.916217 -0.886576 43 1 0 -1.417778 11.627225 0.520507 44 1 0 -0.937160 10.895314 5.100249 45 1 0 0.107073 9.982508 6.221855 46 1 0 -0.414647 6.436913 3.777350 47 1 0 -2.186912 6.493052 3.735996 48 1 0 -1.242453 7.333000 2.495446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.797960 0.000000 3 F 8.684521 5.428835 0.000000 4 O 4.630077 4.243576 4.814726 0.000000 5 N 5.331263 3.524465 5.518989 2.972378 0.000000 6 N 6.132632 4.816447 5.688022 3.108509 1.359250 7 N 7.462957 4.628721 5.456394 4.730897 2.197840 8 N 2.566858 5.238344 7.438073 2.784989 4.519567 9 N 9.366568 12.713385 13.339693 9.108044 10.601726 10 C 7.311238 5.267513 5.597446 4.181188 2.082156 11 C 6.272175 3.414603 5.414806 4.069682 1.347122 12 C 3.919245 2.948360 5.848340 2.406564 1.444594 13 C 3.972611 2.868729 4.885232 1.415590 2.485070 14 C 2.837911 3.030242 5.867610 2.439003 3.802035 15 C 3.740243 3.931994 5.639124 2.948201 5.034511 16 C 1.735598 4.184973 7.163500 2.943431 4.271365 17 C 1.712935 6.226371 9.519126 4.970577 5.922412 18 C 2.555464 6.293943 8.806786 4.089459 5.471902 19 C 8.203389 11.591339 12.418054 8.067123 9.591851 20 C 3.987164 7.594678 9.541740 4.787396 6.291208 21 C 4.691139 8.701372 10.920522 6.139291 7.359937 22 C 6.068861 9.941031 11.748200 7.038874 8.327917 23 C 6.780068 10.223406 11.354966 6.845882 8.385392 24 C 6.312931 9.299670 10.032527 5.658463 7.460122 25 C 5.000572 7.962815 9.057622 4.498378 6.365214 26 C 5.198004 2.375800 3.627283 2.370289 2.866747 27 C 6.380349 3.627247 2.350913 2.664826 3.585229 28 C 7.539296 4.076752 1.352145 4.049207 4.529699 29 C 7.771247 3.625930 2.352396 4.964110 4.906855 30 C 6.836099 2.351199 3.611716 4.809926 4.397458 31 C 5.514349 1.361036 4.068273 3.695075 3.385391 32 H 8.229474 6.321689 5.983315 4.867034 3.125552 33 H 6.212308 2.756709 5.625534 4.608489 2.137201 34 H 4.117290 4.779561 5.759753 0.978999 3.425763 35 H 2.826450 2.294804 6.174403 3.355544 3.994421 36 H 2.439918 7.114149 10.595104 6.030919 6.823273 37 H 4.399359 8.713037 11.445579 6.652165 7.608705 38 H 6.758618 10.810798 12.808550 8.073482 9.208843 39 H 7.144050 9.744213 9.882090 5.834171 7.777440 40 H 4.958231 7.335904 8.026512 3.607648 5.789802 41 H 6.544412 4.515761 2.589157 2.271694 3.820332 42 H 8.803388 4.512930 2.596791 6.007983 5.865501 43 H 7.266400 2.564758 4.511405 5.778485 5.081547 44 H 3.711580 2.321307 6.331569 3.353488 2.049174 45 H 3.508436 3.908095 6.701218 2.584642 2.075537 46 H 4.230943 4.769667 5.575613 2.618939 5.222801 47 H 3.526248 4.510764 6.610285 3.941826 5.934079 48 H 4.635611 3.661766 4.895201 3.328907 5.207286 6 7 8 9 10 6 N 0.000000 7 N 2.276865 0.000000 8 N 4.829571 6.681066 0.000000 9 N 9.958045 12.219063 7.658287 0.000000 10 C 1.328269 1.356879 6.131271 11.048468 0.000000 11 C 2.214192 1.324396 5.763593 11.913535 2.082442 12 C 2.463100 3.593067 3.315011 10.092220 3.479394 13 C 3.232681 4.376064 2.966345 10.086026 4.213474 14 C 4.644910 5.781087 2.461629 10.066964 5.691578 15 C 5.729833 6.855831 3.107369 10.297284 6.726170 16 C 4.936726 6.437435 1.307101 8.915981 6.152395 17 C 6.398380 8.098484 2.303612 7.769968 7.677752 18 C 5.711554 7.637478 1.378295 6.874248 7.034190 19 C 9.027708 11.295350 6.507073 1.167756 10.170992 20 C 6.234752 8.353604 2.463396 5.410655 7.551020 21 C 7.282652 9.386535 3.741004 4.838207 8.574067 22 C 8.064003 10.249675 4.889044 3.513450 9.314082 23 C 7.943993 10.201828 5.109915 2.595657 9.152656 24 C 6.988594 9.255592 4.257630 3.524642 8.195430 25 C 6.075567 8.293785 2.871013 4.848984 7.348703 26 C 3.684958 4.089569 4.426665 11.438715 4.251048 27 C 3.995435 4.329995 5.199608 11.650121 4.353020 28 C 4.964136 4.719708 6.547277 12.977811 5.002575 29 C 5.602552 4.909735 7.217138 14.046394 5.527671 30 C 5.376384 4.680955 6.684821 13.878773 5.434956 31 C 4.474057 4.261434 5.354861 12.640196 4.821305 32 H 2.103588 2.146582 6.858802 11.077545 1.082773 33 H 3.244259 2.152925 6.111111 12.676728 3.144916 34 H 3.485194 5.361706 1.942390 8.237609 4.702986 35 H 5.068601 5.844881 3.321108 10.977336 5.993260 36 H 7.280489 8.965671 3.347392 7.719646 8.545810 37 H 7.677997 9.662594 4.084839 5.639143 8.959518 38 H 8.954404 11.108251 5.850154 3.485564 10.183680 39 H 7.173193 9.433338 4.894284 3.505947 8.303662 40 H 5.496118 7.676074 2.515645 5.661902 6.745930 41 H 3.896328 4.658196 4.958492 10.870434 4.362462 42 H 6.512325 5.584251 8.291022 15.057835 6.287972 43 H 6.157389 5.214803 7.441666 14.775813 6.138994 44 H 3.297683 3.895411 3.852454 10.864635 4.108337 45 H 2.650535 4.241937 2.702513 9.133173 3.859417 46 H 5.669379 7.036653 2.905733 9.544424 6.710705 47 H 6.682857 7.820813 3.409438 10.448283 7.719885 48 H 5.959578 6.776644 4.117857 11.253684 6.791167 11 12 13 14 15 11 C 0.000000 12 C 2.499939 0.000000 13 C 3.398078 1.540195 0.000000 14 C 4.664563 2.500362 1.546780 0.000000 15 C 5.842475 3.887290 2.559104 1.532544 0.000000 16 C 5.345528 2.872079 2.494260 1.493860 2.462434 17 C 7.056899 4.634610 4.763353 3.890369 4.648145 18 C 6.729441 4.297458 4.253251 3.653768 4.291512 19 C 10.917268 9.011975 8.995635 8.928305 9.183669 20 C 7.612092 5.320156 5.290370 4.916813 5.400894 21 C 8.656322 6.419413 6.565659 6.136658 6.673811 22 C 9.643556 7.519942 7.646721 7.339507 7.787459 23 C 9.722399 7.705135 7.686296 7.549891 7.858886 24 C 8.801890 6.812574 6.626458 6.594881 6.809671 25 C 7.710941 5.577043 5.347830 5.226620 5.506407 26 C 3.219306 2.514382 1.520849 2.526630 3.043079 27 C 3.848677 3.596729 2.534601 3.607276 3.693372 28 C 4.413785 4.730226 3.803793 4.755122 4.708686 29 C 4.490142 5.084846 4.350341 5.123432 5.184084 30 C 3.945437 4.378752 3.842958 4.428042 4.744054 31 C 3.267332 3.086902 2.555065 3.133455 3.714305 32 H 3.127449 4.473753 5.120016 6.619360 7.573423 33 H 1.083338 2.817305 3.647293 4.675334 5.857007 34 H 4.662269 2.645205 1.937025 2.475809 3.027861 35 H 4.612827 2.712032 2.145543 1.097521 2.163087 36 H 7.928923 5.575771 5.815282 4.925373 5.654855 37 H 8.846416 6.594966 6.866971 6.305330 6.945764 38 H 10.501552 8.407454 8.621974 8.273530 8.758037 39 H 9.095829 7.258629 6.961625 7.071239 7.163357 40 H 7.116422 5.041125 4.600251 4.599688 4.761048 41 H 4.328941 3.849874 2.734431 3.846419 3.812324 42 H 5.310065 6.132328 5.433151 6.173926 6.151766 43 H 4.457260 5.051358 4.691604 5.110737 5.474730 44 H 2.621324 1.094799 2.181534 2.667075 4.137287 45 H 3.295929 1.095594 2.158716 2.789254 4.182599 46 H 6.159951 4.187198 2.794599 2.170143 1.093324 47 H 6.740070 4.675388 3.511604 2.178775 1.094716 48 H 5.807508 4.240650 2.827334 2.173503 1.091436 16 17 18 19 20 16 C 0.000000 17 C 2.417137 0.000000 18 C 2.226291 1.375817 0.000000 19 C 7.756800 6.618182 5.707479 0.000000 20 C 3.593283 2.533789 1.463596 4.243967 0.000000 21 C 4.720352 3.009945 2.496030 3.723296 1.401048 22 C 5.981079 4.393355 3.770501 2.456000 2.427645 23 C 6.343482 5.214580 4.278777 1.428735 2.815240 24 C 5.553187 4.951745 3.763244 2.455516 2.424560 25 C 4.166605 3.775097 2.485058 3.725874 1.397638 26 C 3.840520 6.192718 5.742237 10.373484 6.775408 27 C 4.863036 7.210435 6.561999 10.646102 7.408831 28 C 6.113413 8.496102 7.911958 11.991466 8.788388 29 C 6.561241 8.940108 8.548239 13.022016 9.572125 30 C 5.845393 8.145629 7.940655 12.807082 9.096001 31 C 4.500709 6.780324 6.582927 11.550448 7.760109 32 H 7.023468 8.456470 7.713943 10.282229 8.065123 33 H 5.470954 7.220166 7.072863 11.643214 8.103677 34 H 2.450872 4.186432 3.185685 7.170655 3.811442 35 H 2.114918 4.243775 4.329402 9.826439 5.700604 36 H 3.474520 1.079952 2.217916 6.608999 2.937981 37 H 4.824270 2.700236 2.720346 4.588362 2.160114 38 H 6.868723 5.049365 4.643982 2.672093 3.410654 39 H 6.196723 5.895722 4.632724 2.671371 3.405994 40 H 3.791113 4.058456 2.688959 4.596985 2.146478 41 H 4.895166 7.135040 6.305195 9.908622 6.968012 42 H 7.625506 10.006553 9.625568 14.047374 10.644574 43 H 6.488498 8.694423 8.634375 13.687045 9.861967 44 H 3.087662 4.728552 4.706554 9.762114 5.886152 45 H 2.563415 3.866879 3.463141 8.051032 4.390816 46 H 2.745379 4.763969 4.113824 8.465295 4.981594 47 H 2.685835 4.477987 4.343566 9.325224 5.494546 48 H 3.419198 5.684358 5.350604 10.157172 6.449753 21 22 23 24 25 21 C 0.000000 22 C 1.385691 0.000000 23 C 2.414681 1.399702 0.000000 24 C 2.776112 2.412658 1.400135 0.000000 25 C 2.401831 2.779987 2.418264 1.387587 0.000000 26 C 8.072676 9.132853 9.100388 7.969529 6.733954 27 C 8.764973 9.696388 9.468233 8.225182 7.110738 28 C 10.144986 11.080423 10.833961 9.572721 8.479608 29 C 10.889525 11.922698 11.803237 10.598679 9.427280 30 C 10.346319 11.475536 11.516812 10.407582 9.151845 31 C 8.987658 10.137374 10.234751 9.174651 7.889761 32 H 9.049970 9.657397 9.379789 8.425711 7.727820 33 H 9.131558 10.211442 10.391843 9.499133 8.329860 34 H 5.170455 6.071323 5.914326 4.763840 3.553367 35 H 6.812680 8.086976 8.424590 7.553369 6.171600 36 H 2.897063 4.226196 5.277645 5.297660 4.306927 37 H 1.086951 2.134177 3.392216 3.862949 3.392444 38 H 2.149485 1.084615 2.150174 3.394427 3.864593 39 H 3.860056 3.393943 2.150337 1.083952 2.148961 40 H 3.385353 3.864271 3.399109 2.143657 1.084305 41 H 8.343751 9.161720 8.801148 7.504394 6.489292 42 H 11.967545 12.991686 12.846360 11.622836 10.471565 43 H 11.062711 12.243033 12.368862 11.308090 10.021704 44 H 6.885543 8.079044 8.416903 7.618946 6.340693 45 H 5.416083 6.500738 6.741844 5.944350 4.736189 46 H 6.316334 7.299930 7.203374 6.063669 4.841775 47 H 6.655217 7.804780 7.990467 7.052817 5.758412 48 H 7.742865 8.840574 8.856570 7.750644 6.475845 26 27 28 29 30 26 C 0.000000 27 C 1.395076 0.000000 28 C 2.403773 1.385435 0.000000 29 C 2.829653 2.433154 1.383068 0.000000 30 C 2.445539 2.789633 2.378090 1.393599 0.000000 31 C 1.396414 2.380938 2.716161 2.396643 1.384194 32 H 5.147881 5.038615 5.607290 6.232937 6.309992 33 H 3.279926 4.099725 4.495158 4.249584 3.442457 34 H 3.206491 3.625599 5.010382 5.894833 5.646899 35 H 2.721587 3.992599 4.940307 5.006626 4.062026 36 H 7.237183 8.280852 9.559599 9.967818 9.123960 37 H 8.379630 9.210216 10.572982 11.202926 10.536369 38 H 10.122861 10.732173 12.117344 12.928773 12.434355 39 H 8.192710 8.266097 9.565461 10.684927 10.634277 40 H 5.892169 6.150543 7.502088 8.503943 8.323805 41 H 2.148701 1.081252 2.146862 3.405556 3.870734 42 H 3.912496 3.409039 2.148414 1.083027 2.165644 43 H 3.413606 3.873901 3.376598 2.166417 1.084801 44 H 2.854823 4.133678 5.095794 5.162914 4.199707 45 H 3.448569 4.429927 5.661924 6.125741 5.454317 46 H 3.399588 3.732267 4.843115 5.576311 5.362134 47 H 4.043350 4.750348 5.683588 6.040155 5.504708 48 H 2.720441 3.200450 3.971073 4.344996 4.003345 31 32 33 34 35 31 C 0.000000 32 H 5.791832 0.000000 33 H 2.868059 4.160821 0.000000 34 H 4.443519 5.351240 5.208674 0.000000 35 H 2.799517 6.999795 4.373394 3.490294 0.000000 36 H 7.761964 9.304130 8.066062 5.226959 5.182395 37 H 9.158499 9.509078 9.222418 5.712601 6.829840 38 H 11.081398 10.512883 11.049594 7.107469 8.960292 39 H 9.474321 8.426120 9.858009 5.034143 8.089879 40 H 7.118035 7.135953 7.748769 2.716800 5.624481 41 H 3.369788 4.894388 4.791337 3.192282 4.479943 42 H 3.389373 6.909798 5.018130 6.948746 6.011479 43 H 2.136600 7.034277 3.732157 6.567507 4.544449 44 H 2.923321 5.162719 2.517974 3.572338 2.422048 45 H 4.136849 4.736864 3.726760 2.418310 3.175171 46 H 4.365076 7.447072 6.352355 2.586912 3.071964 47 H 4.515390 8.589673 6.668869 3.851956 2.528883 48 H 3.212339 7.639760 5.731564 3.687532 2.490569 36 37 38 39 40 36 H 0.000000 37 H 2.226123 0.000000 38 H 4.671123 2.459909 0.000000 39 H 6.320040 4.946878 4.287734 0.000000 40 H 4.796405 4.290968 4.948879 2.472874 0.000000 41 H 8.210602 8.900464 10.220198 7.441160 5.478204 42 H 11.029696 12.284593 14.002537 11.670466 9.529764 43 H 9.619047 11.167855 13.168912 11.588642 9.239703 44 H 5.588444 6.897958 8.903239 8.151753 5.887546 45 H 4.763686 5.592301 7.362085 6.474191 4.350981 46 H 5.783941 6.747251 8.315819 6.306191 3.996687 47 H 5.379212 6.825881 8.716659 7.489362 5.147314 48 H 6.688213 8.022321 9.824284 8.022122 5.655498 41 42 43 44 45 41 H 0.000000 42 H 4.290177 0.000000 43 H 4.955095 2.523554 0.000000 44 H 4.603589 6.169465 4.662695 0.000000 45 H 4.476051 7.183329 6.126634 1.783715 0.000000 46 H 3.536146 6.538516 6.209077 4.679789 4.338092 47 H 4.892229 6.959756 6.106608 4.775246 4.859852 48 H 3.506267 5.244064 4.729851 4.423605 4.767309 46 47 48 46 H 0.000000 47 H 1.773636 0.000000 48 H 1.769608 1.771011 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2436757 0.0693813 0.0645585 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.6227792002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.016007 0.009243 -0.006388 Rot= 1.000000 -0.000097 0.000103 0.000771 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= 39552483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 1107 594. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2373. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2928 2728. Error on total polarization charges = 0.00822 SCF Done: E(RM06L) = -1795.28344698 A.U. after 11 cycles NFock= 11 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 0.000192483 -0.000784600 0.001959709 2 9 -0.000258649 0.000431257 -0.000431872 3 9 -0.002265253 0.000815585 0.001728315 4 8 -0.001620247 -0.000753049 -0.002358241 5 7 -0.001297854 0.004034382 0.005372696 6 7 0.000404321 -0.003345503 -0.004170759 7 7 -0.002526973 0.002818940 0.002353631 8 7 -0.000203510 -0.002722135 0.001020454 9 7 0.001113123 -0.003230411 0.000795926 10 6 0.000754039 -0.000758627 0.001822576 11 6 0.003095087 -0.000205160 -0.007264477 12 6 -0.000386426 0.004806040 0.004096266 13 6 0.007066654 -0.001808099 -0.000081347 14 6 -0.006563000 -0.003998448 -0.002849560 15 6 0.000281351 0.001199883 -0.000250855 16 6 0.001342187 -0.000295539 0.000639826 17 6 -0.000992639 -0.001011357 0.002670533 18 6 -0.002389442 0.002328845 -0.000537669 19 6 -0.002761339 0.006819521 -0.001801944 20 6 -0.002325174 0.001052063 0.000427874 21 6 -0.001085910 -0.000136325 0.004370977 22 6 -0.004075372 0.000920447 0.002366718 23 6 0.001990524 -0.002765359 -0.000902964 24 6 0.000995338 -0.000066375 -0.003287735 25 6 0.004958035 -0.002077206 -0.001153004 26 6 0.000566965 -0.000887277 0.001179284 27 6 -0.001751845 0.000436144 0.000752780 28 6 0.005761824 -0.002597890 -0.003265087 29 6 -0.003822999 0.001883686 0.002030642 30 6 0.000471689 0.000605195 -0.001725894 31 6 0.000668621 -0.001745985 -0.000019145 32 1 -0.000923928 -0.000367568 0.000239878 33 1 0.000630945 -0.000773546 0.000706052 34 1 0.000301518 0.002421703 -0.003406190 35 1 0.000737932 -0.002246132 0.000043449 36 1 -0.000114212 -0.000230838 0.000533946 37 1 0.000952987 -0.000383521 0.000097951 38 1 -0.000882268 0.000393140 0.000084080 39 1 0.000491858 -0.000017686 -0.000936034 40 1 0.000413505 0.000040201 -0.000300128 41 1 0.000581491 -0.000606362 0.000582242 42 1 0.000288659 -0.000071483 -0.000289737 43 1 0.000326693 -0.000286433 0.000274491 44 1 0.000860230 -0.001435814 0.001555509 45 1 0.000039812 0.002181905 -0.001622517 46 1 -0.000189566 0.000688747 0.000280519 47 1 0.001164631 0.001347599 -0.000016774 48 1 -0.000015896 0.000383448 -0.001314390 ------------------------------------------------------------------- Cartesian Forces: Max 0.007264477 RMS 0.002185461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008652167 RMS 0.001617430 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 23 22 ITU= 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02208 -0.00038 -0.00002 0.00003 0.00357 Eigenvalues --- 0.00435 0.00588 0.00997 0.01057 0.01309 Eigenvalues --- 0.01376 0.01536 0.01681 0.01813 0.01902 Eigenvalues --- 0.02011 0.02045 0.02060 0.02119 0.02131 Eigenvalues --- 0.02155 0.02173 0.02185 0.02200 0.02208 Eigenvalues --- 0.02220 0.02228 0.02231 0.02238 0.02244 Eigenvalues --- 0.02251 0.02260 0.02324 0.02419 0.02459 Eigenvalues --- 0.02743 0.03031 0.04374 0.04472 0.04946 Eigenvalues --- 0.05040 0.05451 0.05600 0.05641 0.05969 Eigenvalues --- 0.06563 0.07309 0.07946 0.09298 0.10499 Eigenvalues --- 0.12644 0.15352 0.15572 0.15888 0.15903 Eigenvalues --- 0.15974 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16009 0.16012 0.16028 0.16065 0.16237 Eigenvalues --- 0.17239 0.18230 0.18791 0.21224 0.21780 Eigenvalues --- 0.22173 0.22430 0.22712 0.23295 0.23402 Eigenvalues --- 0.23687 0.24076 0.24550 0.24874 0.24895 Eigenvalues --- 0.24970 0.24984 0.25067 0.25465 0.26285 Eigenvalues --- 0.26998 0.28139 0.29021 0.29390 0.29838 Eigenvalues --- 0.31110 0.31936 0.33770 0.34195 0.34439 Eigenvalues --- 0.34494 0.34560 0.34643 0.34961 0.35074 Eigenvalues --- 0.35330 0.35396 0.35422 0.35462 0.35520 Eigenvalues --- 0.35557 0.35667 0.35872 0.36010 0.36146 Eigenvalues --- 0.36601 0.40639 0.41343 0.41725 0.42147 Eigenvalues --- 0.42439 0.42789 0.43517 0.45150 0.45975 Eigenvalues --- 0.46083 0.46682 0.46863 0.47104 0.47389 Eigenvalues --- 0.47795 0.47999 0.48561 0.49924 0.51307 Eigenvalues --- 0.51598 0.53037 0.53738 0.54713 0.58328 Eigenvalues --- 0.62604 0.64547 1.21593 RFO step: Lambda=-2.20874368D-02 EMin=-2.20849900D-02 I= 1 Eig= -2.21D-02 Dot1= -4.89D-05 I= 1 Stepn= -2.10D-01 RXN= 2.10D-01 EDone=F I= 2 Eig= -3.82D-04 Dot1= 1.31D-05 I= 2 Stepn= 1.05D-01 RXN= 2.35D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 6.20D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.35D-01 in eigenvector direction(s). Step.Grad= -1.18D-05. Quartic linear search produced a step of -0.92464. Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.12330256 RMS(Int)= 0.00242437 Iteration 2 RMS(Cart)= 0.00592724 RMS(Int)= 0.00022815 Iteration 3 RMS(Cart)= 0.00000935 RMS(Int)= 0.00022810 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27980 0.00307 0.01327 0.00320 0.01652 3.29633 R2 3.23698 -0.00021 -0.00007 -0.00873 -0.00886 3.22811 R3 2.57199 0.00010 0.00003 -0.01482 -0.01479 2.55719 R4 2.55518 -0.00296 -0.00939 0.01729 0.00791 2.56309 R5 2.67508 -0.00317 -0.01220 0.01119 -0.00102 2.67406 R6 1.85004 -0.00413 -0.00983 0.00252 -0.00732 1.84272 R7 2.56861 -0.00103 -0.00120 0.00324 0.00204 2.57065 R8 2.54569 0.00221 0.00501 -0.01553 -0.01029 2.53540 R9 2.72989 0.00120 0.00139 0.01030 0.01169 2.74158 R10 2.51007 -0.00085 -0.00322 -0.00300 -0.00646 2.50361 R11 2.56413 0.00171 0.00463 0.01125 0.01573 2.57986 R12 2.50275 -0.00128 -0.00352 0.01706 0.01371 2.51645 R13 2.47006 0.00050 0.00002 0.00409 0.00419 2.47426 R14 2.60460 0.00149 0.00094 0.00170 0.00265 2.60725 R15 2.20674 0.00261 0.00231 0.00668 0.00899 2.21573 R16 2.04614 -0.00093 -0.00245 -0.00154 -0.00399 2.04216 R17 2.04721 -0.00108 -0.00231 -0.00844 -0.01075 2.03646 R18 2.91055 0.00733 0.01839 -0.00742 0.01097 2.92152 R19 2.06887 -0.00159 -0.00446 -0.01444 -0.01891 2.04996 R20 2.07037 -0.00226 -0.00496 -0.00610 -0.01106 2.05931 R21 2.92299 0.00865 0.03331 0.01217 0.04547 2.96846 R22 2.87399 -0.00136 -0.00282 -0.00107 -0.00389 2.87010 R23 2.89609 -0.00226 -0.00880 -0.00762 -0.01642 2.87967 R24 2.82299 0.00662 0.01085 -0.00368 0.00717 2.83015 R25 2.07401 -0.00191 -0.00532 -0.00718 -0.01249 2.06152 R26 2.06608 -0.00049 -0.00172 0.00006 -0.00166 2.06442 R27 2.06871 -0.00169 -0.00425 -0.00216 -0.00641 2.06230 R28 2.06251 0.00137 0.00286 -0.00176 0.00110 2.06361 R29 2.59992 -0.00089 -0.00086 0.00011 -0.00083 2.59908 R30 2.04081 0.00054 0.00089 -0.00054 0.00035 2.04116 R31 2.76580 -0.00055 0.00044 0.00061 0.00105 2.76685 R32 2.69992 -0.00334 -0.00815 -0.01131 -0.01946 2.68046 R33 2.64760 0.00306 0.00526 0.00567 0.01092 2.65852 R34 2.64115 0.00491 0.01034 0.00733 0.01766 2.65882 R35 2.61858 -0.00256 -0.00389 0.00276 -0.00113 2.61744 R36 2.05404 -0.00092 -0.00241 -0.00595 -0.00836 2.04568 R37 2.64505 0.00437 0.00828 0.00468 0.01296 2.65802 R38 2.04962 0.00021 0.00020 -0.00409 -0.00388 2.04574 R39 2.64587 0.00267 0.00510 0.00635 0.01147 2.65734 R40 2.62216 -0.00266 -0.00474 0.00132 -0.00342 2.61874 R41 2.04837 0.00076 0.00159 -0.00326 -0.00167 2.04670 R42 2.04904 0.00039 0.00044 0.00010 0.00054 2.04958 R43 2.63631 -0.00013 0.00108 0.00841 0.00953 2.64584 R44 2.63884 -0.00030 -0.00225 -0.00285 -0.00505 2.63379 R45 2.61809 0.00103 0.00219 -0.00537 -0.00318 2.61491 R46 2.04327 0.00100 0.00227 0.00222 0.00448 2.04775 R47 2.61362 0.00243 0.00664 0.00276 0.00936 2.62298 R48 2.63352 -0.00163 -0.00502 -0.00778 -0.01284 2.62068 R49 2.04663 0.00028 0.00129 0.00137 0.00265 2.04928 R50 2.61575 0.00032 0.00168 0.00611 0.00779 2.62354 R51 2.04998 -0.00051 -0.00141 -0.00258 -0.00399 2.04599 A1 1.55332 0.00299 0.00610 -0.00052 0.00553 1.55885 A2 1.85972 -0.00120 -0.00053 -0.01296 -0.01349 1.84624 A3 1.91632 -0.00002 -0.00102 -0.00268 -0.00321 1.91312 A4 2.14481 -0.00363 -0.02135 -0.00961 -0.03123 2.11358 A5 2.21843 0.00358 0.02135 0.01392 0.03507 2.25350 A6 1.77253 0.00012 0.00201 0.01407 0.01616 1.78869 A7 1.77858 -0.00045 0.00030 0.00246 0.00325 1.78182 A8 1.95429 0.00057 0.00043 -0.01011 -0.00959 1.94470 A9 2.02413 0.00043 -0.00067 -0.01486 -0.01557 2.00857 A10 2.11466 -0.00063 -0.00107 0.00902 0.00795 2.12261 A11 2.14430 0.00020 0.00180 0.00588 0.00769 2.15199 A12 1.93221 0.00006 0.00020 0.00074 0.00036 1.93257 A13 2.14251 -0.00060 -0.00649 -0.01518 -0.02314 2.11936 A14 2.20809 0.00060 0.00647 0.01591 0.02076 2.22885 A15 1.96681 0.00030 0.00097 -0.01357 -0.01261 1.95420 A16 1.86383 0.00068 0.01378 0.00378 0.01760 1.88143 A17 1.89911 -0.00134 -0.01391 0.00581 -0.00816 1.89095 A18 1.93089 0.00015 -0.00100 0.01083 0.00990 1.94079 A19 1.89889 0.00080 0.00951 -0.00661 0.00280 1.90169 A20 1.90317 -0.00067 -0.01020 0.00026 -0.00995 1.89322 A21 1.90139 0.00076 0.01669 -0.00772 0.00913 1.91052 A22 1.93315 0.00051 -0.00697 -0.01836 -0.02508 1.90807 A23 1.87784 -0.00216 -0.01306 0.00228 -0.01088 1.86696 A24 1.88820 0.00177 0.01582 -0.00258 0.01324 1.90145 A25 1.92774 0.00044 -0.00462 0.01672 0.01193 1.93967 A26 1.93556 -0.00129 -0.00804 0.00946 0.00116 1.93672 A27 1.96201 -0.00473 -0.02303 -0.00250 -0.02500 1.93701 A28 1.92369 0.00377 0.00058 -0.04092 -0.04000 1.88368 A29 1.87169 0.00088 0.00833 0.01546 0.02378 1.89548 A30 1.90069 0.00160 0.02333 0.03043 0.05326 1.95396 A31 1.91201 0.00038 -0.00609 -0.00635 -0.01258 1.89943 A32 1.89247 -0.00189 -0.00314 0.00364 0.00052 1.89300 A33 1.92600 -0.00070 -0.00084 0.02213 0.02135 1.94735 A34 1.93652 -0.00068 -0.00313 -0.01340 -0.01663 1.91989 A35 1.93262 0.00019 -0.00156 -0.01091 -0.01261 1.92002 A36 1.89037 0.00066 0.00342 -0.00108 0.00243 1.89280 A37 1.88823 0.00033 0.00198 0.00739 0.00939 1.89762 A38 1.88866 0.00025 0.00037 -0.00393 -0.00386 1.88480 A39 1.99511 -0.00337 -0.00780 0.00407 -0.00396 1.99115 A40 2.14345 -0.00041 -0.00225 -0.00178 -0.00441 2.13904 A41 2.14448 0.00377 0.01018 -0.00179 0.00800 2.15247 A42 1.94056 -0.00287 -0.00803 -0.00000 -0.00820 1.93236 A43 2.09529 0.00168 0.00669 -0.00203 0.00472 2.10001 A44 2.24710 0.00120 0.00140 0.00220 0.00365 2.25075 A45 1.98146 0.00268 0.00931 0.00638 0.01561 1.99707 A46 2.09704 -0.00252 -0.00851 -0.00238 -0.01085 2.08619 A47 2.20463 -0.00017 -0.00077 -0.00403 -0.00476 2.19987 A48 2.11551 0.00021 0.00068 -0.00378 -0.00310 2.11241 A49 2.10414 -0.00212 -0.00721 -0.00262 -0.00983 2.09432 A50 2.06350 0.00191 0.00655 0.00643 0.01295 2.07645 A51 2.11503 -0.00106 -0.00346 -0.00260 -0.00608 2.10895 A52 2.09395 0.00099 0.00239 0.00132 0.00372 2.09767 A53 2.07417 0.00007 0.00105 0.00134 0.00239 2.07656 A54 2.09792 -0.00134 -0.00495 -0.00928 -0.01423 2.08369 A55 2.10241 -0.00031 -0.00153 -0.00479 -0.00632 2.09609 A56 2.08286 0.00165 0.00647 0.01407 0.02054 2.10339 A57 2.10357 -0.00179 -0.00659 -0.00882 -0.01542 2.08815 A58 2.10234 -0.00109 -0.00374 -0.00864 -0.01239 2.08996 A59 2.07727 0.00289 0.01033 0.01746 0.02781 2.10508 A60 2.10017 -0.00175 -0.00656 -0.01314 -0.01969 2.08049 A61 2.08338 0.00163 0.00578 0.01199 0.01776 2.10114 A62 2.09962 0.00012 0.00080 0.00114 0.00193 2.10156 A63 2.11246 -0.00065 -0.00190 0.00115 -0.00075 2.11170 A64 2.08028 0.00062 -0.00068 0.00134 0.00066 2.08094 A65 2.09040 0.00003 0.00261 -0.00248 0.00013 2.09054 A66 2.10621 -0.00200 -0.00093 -0.00050 -0.00171 2.10450 A67 2.13336 0.00199 0.00194 0.01128 0.01294 2.14629 A68 2.04313 0.00002 -0.00086 -0.00985 -0.01076 2.03238 A69 2.08833 0.00056 0.00392 0.00404 0.00797 2.09630 A70 2.09177 -0.00052 -0.00227 0.01061 0.00819 2.09997 A71 2.10308 -0.00004 -0.00166 -0.01459 -0.01640 2.08668 A72 2.06558 0.00068 0.00420 -0.00598 -0.00179 2.06379 A73 2.07062 0.00100 0.00387 0.00351 0.00737 2.07800 A74 2.14698 -0.00168 -0.00807 0.00245 -0.00561 2.14137 A75 2.05672 0.00090 0.00540 -0.00319 0.00217 2.05889 A76 2.10676 -0.00077 -0.00639 0.00662 0.00024 2.10699 A77 2.11969 -0.00014 0.00099 -0.00347 -0.00247 2.11722 A78 2.08151 -0.00009 -0.00147 0.00074 -0.00072 2.08079 A79 2.11850 0.00014 0.00202 -0.00576 -0.00376 2.11474 A80 2.08316 -0.00005 -0.00054 0.00498 0.00442 2.08758 A81 2.07670 0.00069 0.00138 -0.00222 -0.00096 2.07575 A82 2.05673 -0.00099 -0.00263 -0.00369 -0.00643 2.05029 A83 2.14960 0.00029 0.00116 0.00564 0.00686 2.15646 A84 3.12569 0.00145 0.01023 0.03181 0.04204 3.16773 A85 3.08157 0.00403 0.06459 -0.02706 0.03753 3.11911 D1 -0.00582 0.00034 0.00716 -0.03121 -0.02412 -0.02993 D2 3.11773 0.00031 0.02827 -0.00057 0.02751 -3.13794 D3 0.00104 0.00008 0.00182 0.02708 0.02879 0.02983 D4 -3.11901 -0.00015 -0.00078 0.01980 0.01893 -3.10008 D5 1.26561 0.00093 -0.03717 -0.03584 -0.07302 1.19260 D6 -0.80924 -0.00202 -0.06295 -0.01683 -0.07971 -0.88895 D7 -2.92738 0.00064 -0.04102 -0.01884 -0.05994 -2.98732 D8 -0.03594 0.00245 0.04503 -0.00548 0.03962 0.00368 D9 3.02018 0.00182 0.03528 0.01460 0.04936 3.06953 D10 0.04529 -0.00317 -0.05679 0.00589 -0.05068 -0.00540 D11 -3.12397 -0.00067 -0.01359 0.06026 0.04590 -3.07807 D12 -3.00629 -0.00205 -0.04342 -0.01375 -0.05709 -3.06338 D13 0.10764 0.00045 -0.00023 0.04061 0.03949 0.14713 D14 -1.39029 0.00090 0.00494 0.00006 0.00503 -1.38526 D15 2.76930 0.00007 -0.00389 -0.00767 -0.01144 2.75786 D16 0.71733 0.00118 0.00797 -0.01304 -0.00494 0.71239 D17 1.65041 -0.00012 -0.00853 0.02262 0.01392 1.66433 D18 -0.47319 -0.00095 -0.01736 0.01489 -0.00254 -0.47573 D19 -2.52516 0.00016 -0.00550 0.00952 0.00396 -2.52120 D20 0.01671 -0.00102 -0.02091 0.00302 -0.01761 -0.00090 D21 -3.13980 -0.00103 -0.01529 0.00534 -0.00987 3.13352 D22 0.00893 -0.00076 -0.01126 0.00030 -0.01110 -0.00217 D23 -3.11747 -0.00075 -0.01697 -0.00209 -0.01898 -3.13645 D24 -0.03199 0.00234 0.04015 -0.00390 0.03645 0.00446 D25 3.13855 -0.00026 -0.00523 -0.06017 -0.06684 3.07171 D26 0.00891 -0.00068 -0.01408 0.02617 0.01201 0.02092 D27 -3.11463 -0.00059 -0.03524 -0.00450 -0.03992 3.12864 D28 -0.00806 0.00071 0.01558 -0.00455 0.01094 0.00288 D29 3.12300 0.00061 0.01879 -0.00709 0.01162 3.13463 D30 1.20639 -0.00200 -0.03564 0.00603 -0.02951 1.17687 D31 -2.97405 0.00010 -0.02437 -0.02216 -0.04663 -3.02069 D32 -0.85259 -0.00009 -0.02703 -0.00189 -0.02891 -0.88150 D33 -2.99166 -0.00083 -0.01807 0.00927 -0.00871 -3.00037 D34 -0.88892 0.00128 -0.00680 -0.01892 -0.02583 -0.91475 D35 1.23254 0.00108 -0.00946 0.00135 -0.00811 1.22444 D36 -0.90136 -0.00105 -0.02525 0.01202 -0.01315 -0.91450 D37 1.20139 0.00105 -0.01398 -0.01618 -0.03027 1.17112 D38 -2.96034 0.00086 -0.01665 0.00409 -0.01254 -2.97288 D39 -1.00843 0.00083 0.01318 0.00108 0.01394 -0.99449 D40 1.11549 0.00232 0.02757 0.00922 0.03710 1.15259 D41 -3.11094 0.00262 0.02899 0.00023 0.02919 -3.08175 D42 -3.09124 -0.00150 -0.01306 0.02294 0.00960 -3.08164 D43 -0.96732 -0.00001 0.00133 0.03108 0.03276 -0.93457 D44 1.08944 0.00029 0.00275 0.02209 0.02484 1.11428 D45 1.07532 -0.00238 -0.01254 -0.00187 -0.01473 1.06059 D46 -3.08395 -0.00089 0.00185 0.00627 0.00843 -3.07552 D47 -1.02719 -0.00059 0.00327 -0.00272 0.00052 -1.02667 D48 0.02287 -0.00048 -0.01635 -0.00359 -0.01982 0.00305 D49 -3.08444 -0.00067 -0.02241 -0.03675 -0.05926 3.13948 D50 2.09623 -0.00060 -0.00662 -0.00207 -0.00861 2.08763 D51 -1.01107 -0.00080 -0.01268 -0.03523 -0.04805 -1.05912 D52 -2.09376 0.00106 0.00493 0.01180 0.01687 -2.07689 D53 1.08212 0.00086 -0.00113 -0.02136 -0.02257 1.05955 D54 1.01425 0.00154 0.00932 0.00714 0.01635 1.03060 D55 3.10964 0.00146 0.01101 0.01162 0.02241 3.13205 D56 -1.07594 0.00146 0.00839 -0.00941 -0.00106 -1.07700 D57 -1.12271 -0.00123 0.00785 0.03933 0.04730 -1.07541 D58 0.97268 -0.00130 0.00954 0.04382 0.05335 1.02603 D59 3.07029 -0.00131 0.00692 0.02279 0.02989 3.10018 D60 3.09334 -0.00011 0.00142 0.02070 0.02216 3.11550 D61 -1.09446 -0.00019 0.00312 0.02518 0.02822 -1.06624 D62 1.00315 -0.00019 0.00049 0.00415 0.00475 1.00790 D63 2.27225 0.00141 -0.02949 -0.01816 -0.04730 2.22495 D64 -0.88892 0.00129 -0.00654 0.01515 0.00897 -0.87995 D65 -1.85103 -0.00095 -0.04232 -0.02777 -0.07051 -1.92154 D66 1.27099 -0.00107 -0.01936 0.00554 -0.01424 1.25675 D67 0.22835 -0.00066 -0.03802 -0.01589 -0.05385 0.17450 D68 -2.93282 -0.00078 -0.01506 0.01742 0.00242 -2.93040 D69 0.00362 -0.00046 -0.01003 -0.01886 -0.02892 -0.02530 D70 -3.12667 -0.00034 -0.01345 -0.01616 -0.02963 3.12689 D71 3.12131 -0.00020 -0.00709 -0.01084 -0.01798 3.10333 D72 -0.00898 -0.00008 -0.01050 -0.00814 -0.01868 -0.02767 D73 3.01539 -0.00001 -0.00608 -0.00084 -0.00691 3.00848 D74 -0.13436 0.00014 0.00163 0.00297 0.00458 -0.12978 D75 -0.13819 -0.00011 -0.00239 -0.00365 -0.00601 -0.14420 D76 2.99525 0.00005 0.00532 0.00016 0.00547 3.00072 D77 3.13014 0.00008 0.00668 0.00519 0.01187 -3.14117 D78 -0.02098 0.00005 0.00499 0.01298 0.01797 -0.00301 D79 -0.00348 -0.00005 -0.00086 0.00150 0.00061 -0.00287 D80 3.12858 -0.00008 -0.00255 0.00929 0.00671 3.13529 D81 -3.12984 -0.00013 -0.00854 -0.00629 -0.01485 3.13849 D82 0.00125 -0.00003 -0.00408 -0.00454 -0.00863 -0.00738 D83 0.00384 0.00001 -0.00105 -0.00263 -0.00367 0.00016 D84 3.13493 0.00011 0.00341 -0.00089 0.00254 3.13748 D85 -0.00065 0.00015 0.00353 0.00150 0.00499 0.00435 D86 3.14034 -0.00004 -0.00110 0.00075 -0.00035 3.13999 D87 -3.13282 0.00018 0.00519 -0.00620 -0.00104 -3.13386 D88 0.00817 -0.00001 0.00057 -0.00695 -0.00638 0.00179 D89 -3.13700 -0.00028 -0.00587 -0.00194 -0.00782 3.13837 D90 0.00444 -0.00019 -0.00426 -0.00333 -0.00761 -0.00317 D91 0.00520 -0.00010 -0.00127 -0.00118 -0.00245 0.00275 D92 -3.13655 -0.00001 0.00034 -0.00258 -0.00223 -3.13879 D93 3.13735 0.00024 0.00399 0.00083 0.00482 -3.14102 D94 0.00093 0.00009 0.00062 0.00187 0.00248 0.00341 D95 -0.00409 0.00015 0.00237 0.00222 0.00461 0.00052 D96 -3.14051 0.00000 -0.00100 0.00326 0.00227 -3.13824 D97 -0.00008 -0.00006 0.00028 0.00077 0.00106 0.00098 D98 -3.13111 -0.00017 -0.00420 -0.00101 -0.00520 -3.13631 D99 3.13630 0.00010 0.00369 -0.00025 0.00344 3.13973 D100 0.00526 -0.00001 -0.00079 -0.00203 -0.00282 0.00244 D101 -3.12127 -0.00002 0.00071 -0.03725 -0.03632 3.12560 D102 0.01793 -0.00010 -0.00129 -0.00943 -0.01035 0.00758 D103 -0.01225 0.00021 0.00651 -0.00536 0.00108 -0.01117 D104 3.12695 0.00013 0.00451 0.02247 0.02705 -3.12919 D105 0.00138 0.00009 0.00109 0.05995 0.06113 0.06250 D106 3.12383 -0.00012 -0.00379 0.04316 0.03952 -3.11984 D107 -3.10710 -0.00006 -0.00476 0.02777 0.02305 -3.08405 D108 0.01535 -0.00027 -0.00964 0.01098 0.00144 0.01680 D109 -3.13819 -0.00010 -0.00248 0.00237 -0.00015 -3.13834 D110 0.00137 -0.00002 0.00017 -0.00687 -0.00664 -0.00528 D111 0.00582 -0.00002 -0.00046 -0.02567 -0.02596 -0.02014 D112 -3.13781 0.00006 0.00219 -0.03491 -0.03245 3.11292 D113 -3.13641 -0.00004 -0.00153 0.00436 0.00293 -3.13348 D114 -0.00110 0.00003 0.00046 -0.00478 -0.00428 -0.00537 D115 0.00723 -0.00012 -0.00418 0.01363 0.00948 0.01671 D116 -3.14064 -0.00005 -0.00219 0.00449 0.00227 -3.13837 D117 -0.00442 0.00006 0.00126 -0.00791 -0.00673 -0.01114 D118 3.13129 0.00005 0.00209 -0.01593 -0.01386 3.11743 D119 -3.13968 -0.00001 -0.00073 0.00126 0.00051 -3.13917 D120 -0.00397 -0.00002 0.00010 -0.00676 -0.00662 -0.01060 D121 3.11563 -0.00006 0.00101 -0.02096 -0.01988 3.09575 D122 -0.00703 0.00014 0.00578 -0.00436 0.00138 -0.00565 D123 -0.02020 -0.00005 0.00018 -0.01307 -0.01283 -0.03303 D124 3.14033 0.00014 0.00495 0.00353 0.00843 -3.13443 Item Value Threshold Converged? Maximum Force 0.008652 0.000002 NO RMS Force 0.001617 0.000001 NO Maximum Displacement 0.635131 0.000006 NO RMS Displacement 0.126170 0.000004 NO Predicted change in Energy=-5.894102D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891088 8.170817 6.734945 2 9 0 -1.839957 10.934110 2.927276 3 9 0 2.436126 9.362312 -0.015610 4 8 0 1.112578 8.297715 4.464610 5 7 0 1.069705 11.202206 5.038422 6 7 0 2.314607 10.909444 5.502106 7 7 0 2.337956 12.855323 4.333554 8 7 0 -0.478519 7.313780 6.477878 9 7 0 3.654827 4.108369 12.009471 10 6 0 3.033870 11.927956 5.054303 11 6 0 1.105129 12.352116 4.348099 12 6 0 -0.036641 10.283542 5.230293 13 6 0 -0.008297 9.122877 4.209424 14 6 0 -1.322634 8.276421 4.362973 15 6 0 -1.305079 7.068120 3.434621 16 6 0 -1.447813 7.876105 5.800693 17 6 0 -2.138955 7.446949 8.087133 18 6 0 -0.853644 7.064209 7.781936 19 6 0 2.859088 4.601563 11.303537 20 6 0 0.096159 6.428347 8.696977 21 6 0 -0.191090 6.302908 10.068443 22 6 0 0.710651 5.701078 10.930501 23 6 0 1.929985 5.215303 10.424870 24 6 0 2.235696 5.332709 9.057332 25 6 0 1.320125 5.934891 8.209111 26 6 0 0.139325 9.644819 2.790796 27 6 0 1.240717 9.278189 2.007948 28 6 0 1.355829 9.744249 0.710139 29 6 0 0.409230 10.573566 0.124665 30 6 0 -0.681184 10.958013 0.890445 31 6 0 -0.791187 10.493791 2.194219 32 1 0 4.091926 12.007763 5.259198 33 1 0 0.208557 12.792878 3.944106 34 1 0 0.931544 7.860714 5.317329 35 1 0 -2.174678 8.906711 4.104443 36 1 0 -2.678762 7.334094 9.015879 37 1 0 -1.124360 6.680916 10.465911 38 1 0 0.478017 5.612196 11.984026 39 1 0 3.174363 4.954589 8.671373 40 1 0 1.544208 6.025943 7.151834 41 1 0 1.996633 8.611234 2.405441 42 1 0 0.530083 10.917785 -0.896559 43 1 0 -1.438903 11.621496 0.493120 44 1 0 -0.957155 10.852180 5.152286 45 1 0 0.030405 9.871426 6.236872 46 1 0 -0.451286 6.417649 3.637987 47 1 0 -2.219994 6.486827 3.561179 48 1 0 -1.255471 7.396806 2.394425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820686 0.000000 3 F 8.681524 5.423653 0.000000 4 O 4.604331 4.246345 4.791400 0.000000 5 N 5.268339 3.604851 5.549374 2.960940 0.000000 6 N 6.009927 4.887818 5.731803 3.056534 1.360328 7 N 7.419850 4.808705 5.579067 4.721283 2.199566 8 N 2.573147 5.250437 7.406553 2.748266 4.425934 9 N 9.336654 12.620209 13.179215 8.996587 10.276231 10 C 7.214276 5.409822 5.713479 4.149428 2.094017 11 C 6.256999 3.564128 5.454579 4.056081 1.341675 12 C 3.856871 2.996511 5.872200 2.418777 1.450780 13 C 3.949071 2.877403 4.887068 1.415052 2.484539 14 C 2.845602 3.064664 5.871919 2.437426 3.839237 15 C 3.824070 3.935654 5.582474 2.901353 5.030154 16 C 1.744340 4.214463 7.150047 2.918643 4.240508 17 C 1.708245 6.234887 9.500233 4.941552 5.804490 18 C 2.544002 6.286229 8.769583 4.048730 5.324393 19 C 8.165545 11.504084 12.286851 7.967607 9.274807 20 C 3.976105 7.572312 9.486452 4.737148 6.092828 21 C 4.678812 8.669664 10.860494 6.089478 7.133992 22 C 6.055973 9.896557 11.670442 6.979384 8.068948 23 C 6.752285 10.155351 11.245332 6.759742 8.099192 24 C 6.303353 9.250094 9.929559 5.580837 7.208479 25 C 4.990676 7.929445 8.979906 4.432527 6.153096 26 C 5.187716 2.366106 3.637447 2.358721 2.888405 27 C 6.375154 3.616323 2.351779 2.648196 3.593725 28 C 7.537259 4.067495 1.356329 4.030842 4.576192 29 C 7.769241 3.611573 2.365401 4.950689 4.997641 30 C 6.841806 2.343502 3.617294 4.803064 4.508986 31 C 5.515795 1.353209 4.071748 3.688055 3.471925 32 H 8.103238 6.463578 6.128922 4.824141 3.135519 33 H 6.225755 2.947095 5.692995 4.614615 2.114081 34 H 4.088803 4.779052 5.740976 0.975127 3.355957 35 H 2.823885 2.368145 6.200155 3.362536 4.082602 36 H 2.438820 7.122836 10.575610 6.001406 6.695780 37 H 4.388763 8.685204 11.389873 6.605569 7.396866 38 H 6.741680 10.757347 12.723554 8.009762 8.935308 39 H 7.133272 9.689827 9.769170 5.755371 7.527326 40 H 4.944303 7.306817 7.956075 3.545198 5.611183 41 H 6.544340 4.515251 2.572695 2.262748 3.808533 42 H 8.802846 4.498785 2.613153 5.995516 5.966246 43 H 7.278490 2.560948 4.514263 5.773241 5.208521 44 H 3.665326 2.395146 6.359340 3.358866 2.060011 45 H 3.416909 3.947275 6.718647 2.605489 2.070605 46 H 4.314786 4.778278 5.509715 2.581400 5.212160 47 H 3.654994 4.508280 6.537682 3.898915 5.936259 48 H 4.702601 3.624648 4.826942 3.271844 5.184422 6 7 8 9 10 6 N 0.000000 7 N 2.269912 0.000000 8 N 4.656446 6.575664 0.000000 9 N 9.507714 11.711663 7.612997 0.000000 10 C 1.324852 1.365204 5.971103 10.483602 0.000000 11 C 2.208137 1.331650 5.694623 11.539365 2.097303 12 C 2.448265 3.613435 3.251340 9.885189 3.487565 13 C 3.202925 4.410381 2.939359 9.970181 4.223395 14 C 4.632489 5.862349 2.472252 10.030788 5.726323 15 C 5.668544 6.897210 3.163063 10.338707 6.713260 16 C 4.842118 6.424730 1.309321 8.875906 6.087699 17 C 6.205276 7.961319 2.316135 7.752340 7.485693 18 C 5.479167 7.457523 1.379699 6.850939 6.797705 19 C 8.587341 10.815581 6.463956 1.172512 9.631174 20 C 5.933713 8.085242 2.457365 5.386932 7.221145 21 C 6.953426 9.067479 3.741207 4.834736 8.196532 22 C 7.692023 9.866663 4.882702 3.516970 8.871362 23 C 7.536895 9.779595 5.077720 2.590626 8.667253 24 C 6.614064 8.883369 4.236176 3.496865 7.756198 25 C 5.750048 7.996768 2.851950 4.819726 6.986170 26 C 3.698963 4.185860 4.405684 11.313488 4.326034 27 C 4.002920 4.405481 5.176384 11.514575 4.417798 28 C 5.023930 4.875704 6.522180 12.834463 5.143555 29 C 5.714905 5.161506 7.195667 13.913349 5.746689 30 C 5.499503 4.956813 6.673898 13.760500 5.663932 31 C 4.556406 4.465997 5.344153 12.525168 4.986780 32 H 2.103372 2.156753 6.663905 10.399888 1.080664 33 H 3.226473 2.165620 6.075574 12.342917 3.156425 34 H 3.352874 5.281281 1.906381 8.141322 4.586003 35 H 5.110585 6.000658 3.323790 10.931454 6.095829 36 H 7.075554 8.807701 3.359007 7.712409 8.332576 37 H 7.371995 9.365721 4.089258 5.642801 8.608590 38 H 8.570251 10.698223 5.841918 3.514864 9.718142 39 H 6.800275 9.051952 4.870395 3.477044 7.856894 40 H 5.211881 7.430557 2.490816 5.632800 6.438361 41 H 3.869394 4.674015 4.939080 10.736052 4.369551 42 H 6.642854 5.863152 8.269732 14.923063 6.534688 43 H 6.299666 5.525933 7.436134 14.663544 6.395624 44 H 3.290908 3.942164 3.808748 10.666318 4.134631 45 H 2.614372 4.225050 2.618901 8.925927 3.827348 46 H 5.594758 7.050342 2.978049 9.605971 6.672012 47 H 6.624903 7.869511 3.496244 10.561450 7.709630 48 H 5.894214 6.816770 4.157540 11.286007 6.782678 11 12 13 14 15 11 C 0.000000 12 C 2.522083 0.000000 13 C 3.418615 1.546001 0.000000 14 C 4.744001 2.536643 1.570844 0.000000 15 C 5.879129 3.895165 2.550292 1.523856 0.000000 16 C 5.353710 2.848248 2.481691 1.497651 2.504299 17 C 6.968867 4.541753 4.731286 3.901764 4.741807 18 C 6.602271 4.188374 4.208987 3.657692 4.370693 19 C 10.560566 8.806499 8.887667 8.897348 9.238184 20 C 7.417668 5.186334 5.235412 4.920562 5.483172 21 C 8.425879 6.267137 6.504902 6.142274 6.770090 22 C 9.365891 7.351856 7.576178 7.341597 7.881636 23 C 9.409656 7.519195 7.593276 7.529712 7.922257 24 C 8.528020 6.657364 6.550045 6.585146 6.867578 25 C 7.492290 5.442880 5.284455 5.221083 5.565219 26 C 3.269163 2.527860 1.518789 2.545895 3.023275 27 C 3.865710 3.609139 2.535873 3.622217 3.660721 28 C 4.483143 4.760420 3.806827 4.761500 4.654556 29 C 4.635182 5.133259 4.354777 5.122450 5.116914 30 C 4.133982 4.438989 3.851768 4.434055 4.689705 31 C 3.418857 3.135489 2.559956 3.146850 3.679389 32 H 3.141598 4.474242 5.122150 6.636535 7.540346 33 H 1.077647 2.830400 3.685963 4.787315 5.943359 34 H 4.598068 2.610566 1.924529 2.482927 3.029072 35 H 4.763120 2.781079 2.179669 1.090909 2.141327 36 H 7.828572 5.478203 5.782140 4.937265 5.753972 37 H 8.634857 6.447771 6.808260 6.311164 7.044262 38 H 10.204272 8.227956 8.544345 8.271691 8.853896 39 H 8.814524 7.109805 6.885706 7.058318 7.208051 40 H 6.933555 4.931385 4.545223 4.589246 4.798150 41 H 4.308468 3.861425 2.745155 3.868019 3.787045 42 H 5.467579 6.185609 5.438990 6.170255 6.078393 43 H 4.676192 5.118326 4.701132 5.116524 5.422506 44 H 2.673862 1.084794 2.186277 2.718662 4.170195 45 H 3.297926 1.089741 2.161566 2.808247 4.182661 46 H 6.176130 4.201487 2.800185 2.177127 1.092444 47 H 6.788026 4.687005 3.501512 2.156565 1.091324 48 H 5.826180 4.226220 2.798033 2.157178 1.092017 16 17 18 19 20 16 C 0.000000 17 C 2.426862 0.000000 18 C 2.222057 1.375376 0.000000 19 C 7.717080 6.589531 5.678969 0.000000 20 C 3.587243 2.530848 1.464154 4.214864 0.000000 21 C 4.718897 3.004763 2.499334 3.704540 1.406828 22 C 5.975335 4.387830 3.770756 2.442105 2.427993 23 C 6.314460 5.196300 4.260534 1.418438 2.796428 24 C 5.535594 4.954682 3.764140 2.443078 2.430617 25 C 4.150936 3.777093 2.486586 3.704274 1.406985 26 C 3.834949 6.170282 5.705875 10.261496 6.725365 27 C 4.855816 7.192504 6.528935 10.530809 7.360348 28 C 6.104433 8.480043 7.878749 11.871271 8.739082 29 C 6.553030 8.925798 8.517290 12.908672 9.527087 30 C 5.847769 8.139102 7.917328 12.703167 9.058922 31 C 4.504453 6.769503 6.556563 11.446508 7.720174 32 H 6.931993 8.223267 7.433814 9.638761 7.675569 33 H 5.510457 7.159221 6.976737 11.326261 7.944160 34 H 2.428007 4.155836 3.145727 7.083232 3.764513 35 H 2.113704 4.241933 4.320173 9.782641 5.691252 36 H 3.485173 1.080137 2.219574 6.585431 2.936369 37 H 4.826734 2.697183 2.724688 4.570906 2.163928 38 H 6.860591 5.039904 4.641037 2.674686 3.408315 39 H 6.175806 5.897842 4.633189 2.674381 3.412911 40 H 3.768405 4.057059 2.687884 4.581965 2.155514 41 H 4.892071 7.123221 6.278858 9.797827 6.925332 42 H 7.616894 9.993858 9.595886 13.934177 10.600910 43 H 6.496027 8.694018 8.616161 13.587395 9.829979 44 H 3.085157 4.648180 4.612428 9.564089 5.765813 45 H 2.521247 3.742683 3.324038 7.838622 4.232167 46 H 2.792393 4.868530 4.213341 8.545022 5.088535 47 H 2.746230 4.627382 4.473821 9.449625 5.634217 48 H 3.445197 5.761075 5.412703 10.203689 6.518203 21 22 23 24 25 21 C 0.000000 22 C 1.385091 0.000000 23 C 2.410162 1.406562 0.000000 24 C 2.802307 2.443404 1.406202 0.000000 25 C 2.424112 2.798587 2.408179 1.385775 0.000000 26 C 8.015091 9.062797 9.005896 7.890408 6.672031 27 C 8.710565 9.627494 9.371591 8.139448 7.045450 28 C 10.090274 11.009962 10.733918 9.482166 8.411127 29 C 10.838709 11.857406 11.709735 10.516420 9.365111 30 C 10.302710 11.418199 11.432505 10.336840 9.099443 31 C 8.940192 10.077114 10.149425 9.105005 7.837100 32 H 8.603397 9.130770 8.803162 7.901124 7.298263 33 H 8.932353 9.967720 10.118461 9.268684 8.152168 34 H 5.124465 6.018348 5.837984 4.698855 3.496025 35 H 6.803213 8.074420 8.391814 7.533658 6.155783 36 H 2.891324 4.221450 5.264512 5.306521 4.312742 37 H 1.082527 2.131475 3.388027 3.884808 3.409575 38 H 2.143419 1.082559 2.167188 3.425360 3.881142 39 H 3.885362 3.425023 2.165918 1.083067 2.147761 40 H 3.405080 3.883127 3.393925 2.142347 1.084591 41 H 8.296752 9.099418 8.709078 7.419807 6.426746 42 H 11.918408 12.927721 12.753540 11.540457 10.409930 43 H 11.024120 12.190605 12.289360 11.242653 9.974279 44 H 6.741760 7.918534 8.240758 7.477181 6.221729 45 H 5.240641 6.315432 6.544250 5.780853 4.587964 46 H 6.436740 7.419186 7.292316 6.145426 4.926066 47 H 6.818707 7.969503 8.120921 7.168881 5.868590 48 H 7.824325 8.922203 8.910339 7.800197 6.525447 26 27 28 29 30 26 C 0.000000 27 C 1.400119 0.000000 28 C 2.412240 1.383752 0.000000 29 C 2.836137 2.432309 1.388019 0.000000 30 C 2.451335 2.786454 2.378057 1.386803 0.000000 31 C 1.393739 2.375083 2.715507 2.393829 1.388318 32 H 5.224899 5.113765 5.770932 6.479398 6.555193 33 H 3.353385 4.143320 4.590088 4.421961 3.671949 34 H 3.192807 3.613424 4.995390 5.881848 5.638391 35 H 2.761355 4.024700 4.968626 5.029276 4.094892 36 H 7.213371 8.261532 9.543169 9.954072 9.118430 37 H 8.324002 9.158414 10.521902 11.155536 10.496642 38 H 10.044513 10.655672 12.039308 12.855519 12.368874 39 H 8.111159 8.175190 9.467267 10.595522 10.556949 40 H 5.838546 6.093339 7.440210 8.446902 8.275426 41 H 2.160183 1.083623 2.137381 3.401842 3.869533 42 H 3.920424 3.410196 2.154188 1.084431 2.159206 43 H 3.417217 3.868612 3.373675 2.156273 1.082689 44 H 2.869951 4.146679 5.129334 5.217432 4.272077 45 H 3.455235 4.438533 5.684865 6.164055 5.501936 46 H 3.388389 3.701701 4.785835 5.509588 5.311943 47 H 4.016564 4.709644 5.614778 5.951796 5.430677 48 H 2.675094 3.149591 3.894380 4.244390 3.908191 31 32 33 34 35 31 C 0.000000 32 H 5.960789 0.000000 33 H 3.057351 4.174498 0.000000 34 H 4.433364 5.214347 5.170560 0.000000 35 H 2.842856 7.086629 4.561558 3.494827 0.000000 36 H 7.751237 9.044227 7.991108 5.195277 5.181643 37 H 9.114270 9.093668 9.036963 5.668029 6.820968 38 H 11.012773 9.959263 10.783094 7.050274 8.943067 39 H 9.400100 7.888734 9.621946 4.972465 8.067736 40 H 7.070622 6.771640 7.606898 2.665924 5.604956 41 H 3.370545 4.906180 4.801130 3.190108 4.513729 42 H 3.387983 7.195007 5.201095 6.936805 6.030769 43 H 2.141259 7.311278 3.999445 6.560145 4.577453 44 H 2.984317 5.180735 2.566105 3.541650 2.522932 45 H 4.171977 4.692093 3.717983 2.387587 3.215636 46 H 4.337618 7.383662 6.416591 2.610525 3.063183 47 H 4.468314 8.555953 6.768365 3.860546 2.480529 48 H 3.137986 7.619876 5.801938 3.679893 2.459454 36 37 38 39 40 36 H 0.000000 37 H 2.223826 0.000000 38 H 4.662627 2.452436 0.000000 39 H 6.327702 4.967855 4.321621 0.000000 40 H 4.797854 4.305037 4.965685 2.472692 0.000000 41 H 8.196847 8.856518 10.151341 7.349831 5.423714 42 H 11.017983 12.239035 13.930595 11.580037 9.472867 43 H 9.620628 11.133950 13.108287 11.515802 9.194979 44 H 5.501655 6.757367 8.728678 8.014673 5.792026 45 H 4.636865 5.421956 7.167369 6.323492 4.232788 46 H 5.892643 6.866067 8.436156 6.373449 4.059871 47 H 5.539141 6.993812 8.887553 7.586892 5.222493 48 H 6.772986 8.104232 9.907081 8.061509 5.687742 41 42 43 44 45 41 H 0.000000 42 H 4.286508 0.000000 43 H 4.951924 2.510642 0.000000 44 H 4.614310 6.229342 4.746763 0.000000 45 H 4.487092 7.227059 6.181610 1.764505 0.000000 46 H 3.510454 6.463468 6.160000 4.713179 4.349115 47 H 4.860944 6.860593 6.032239 4.814840 4.866121 48 H 3.471474 5.139657 4.636444 4.431071 4.747801 46 47 48 46 H 0.000000 47 H 1.771726 0.000000 48 H 1.775361 1.766262 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2383825 0.0715055 0.0658463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.7688956922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-14990.chk" B after Tr= 0.043410 -0.005955 0.019477 Rot= 0.999999 0.000529 0.000344 -0.000874 Ang= 0.12 deg. B after Tr= 0.062366 -0.015143 0.025728 Rot= 0.999998 0.000621 0.000249 -0.001730 Ang= 0.21 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= 39879948. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 81. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2868 1477. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 81. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3270 136. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28275302 A.U. after 12 cycles NFock= 12 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 -0.000207122 -0.002089956 -0.003386060 2 9 -0.004980905 0.000240484 0.003598428 3 9 -0.005421146 0.002207379 0.002850962 4 8 -0.001683930 0.003807972 -0.003307795 5 7 0.004040522 -0.004922560 0.006972719 6 7 0.000786838 -0.005582959 0.002825575 7 7 -0.004644649 -0.002107810 0.000691414 8 7 -0.007103576 -0.001614052 0.002267006 9 7 -0.005969691 0.002475783 -0.003702419 10 6 -0.010725781 0.003061891 -0.005219072 11 6 0.009179024 0.006143524 0.000884147 12 6 0.006856076 0.001594030 -0.003699611 13 6 0.001344952 -0.003998536 -0.000619096 14 6 0.007011917 0.003259345 0.001375795 15 6 -0.002345913 -0.001389506 0.000869001 16 6 -0.002426597 -0.001482458 -0.000186335 17 6 0.001462389 0.000727800 0.001259294 18 6 0.001588198 -0.001854840 0.001623319 19 6 0.010227016 -0.004081961 0.005896078 20 6 0.001190195 -0.000556413 0.000644645 21 6 0.003481236 -0.001782532 -0.002459471 22 6 -0.000081293 0.001333523 -0.006659592 23 6 -0.001336068 -0.000283813 0.000215625 24 6 -0.006071382 0.002302747 0.002376479 25 6 -0.001271542 0.000607581 0.001309749 26 6 0.003225587 -0.002375216 -0.003448219 27 6 -0.001085623 -0.002157820 0.001966797 28 6 0.004165962 -0.001200968 -0.004645825 29 6 0.003213632 -0.000673474 -0.001508115 30 6 -0.000251560 -0.000515400 0.002928467 31 6 0.002509610 0.001916929 -0.001847994 32 1 0.000066997 0.000005457 0.000014336 33 1 -0.000927328 0.002092752 -0.003980234 34 1 0.001298534 -0.000328324 -0.000257366 35 1 -0.001402069 0.002502218 -0.000499937 36 1 0.000511138 0.000320184 0.000479082 37 1 -0.001608629 0.001102323 0.000631230 38 1 0.000934179 -0.000748333 0.001384521 39 1 0.001000455 -0.000540339 0.000555779 40 1 -0.000309874 0.000085196 -0.000003091 41 1 -0.000784991 0.001005267 0.001244167 42 1 0.000431574 -0.000507569 0.000395722 43 1 -0.001126009 0.000321654 0.000392999 44 1 -0.004425147 0.002754454 -0.001034027 45 1 0.001283533 0.001162858 0.001534191 46 1 0.000298312 0.001354972 0.000418524 47 1 -0.000498146 -0.001195197 -0.000368664 48 1 0.000581096 -0.000396289 -0.000773131 ------------------------------------------------------------------- Cartesian Forces: Max 0.010725781 RMS 0.003025105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011097951 RMS 0.002223910 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 -- RFO/linear search Iteration 1 RMS(Cart)= 0.12629822 RMS(Int)= 0.00241191 Iteration 2 RMS(Cart)= 0.00516152 RMS(Int)= 0.00000497 Iteration 3 RMS(Cart)= 0.00001160 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 22 ITU= 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.92464. Iteration 1 RMS(Cart)= 0.05129160 RMS(Int)= 0.00063030 Iteration 2 RMS(Cart)= 0.00119153 RMS(Int)= 0.00021114 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00021114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27980 0.00307 0.01327 0.00000 0.02986 3.30967 R2 3.23698 -0.00021 -0.00007 0.00000 -0.00899 3.22799 R3 2.57199 0.00010 0.00003 0.00000 -0.01476 2.55722 R4 2.55518 -0.00296 -0.00939 0.00000 -0.00148 2.55370 R5 2.67508 -0.00317 -0.01220 0.00000 -0.01322 2.66186 R6 1.85004 -0.00413 -0.00983 0.00000 -0.01715 1.83289 R7 2.56861 -0.00103 -0.00120 0.00000 0.00072 2.56933 R8 2.54569 0.00221 0.00501 0.00000 -0.00527 2.54043 R9 2.72989 0.00120 0.00139 0.00000 0.01308 2.74296 R10 2.51007 -0.00085 -0.00322 0.00000 -0.00977 2.50030 R11 2.56413 0.00171 0.00463 0.00000 0.02041 2.58454 R12 2.50275 -0.00128 -0.00352 0.00000 0.01033 2.51307 R13 2.47006 0.00050 0.00002 0.00000 0.00430 2.47436 R14 2.60460 0.00149 0.00094 0.00000 0.00358 2.60818 R15 2.20674 0.00261 0.00231 0.00000 0.01129 2.21803 R16 2.04614 -0.00093 -0.00245 0.00000 -0.00643 2.03971 R17 2.04721 -0.00108 -0.00231 0.00000 -0.01307 2.03415 R18 2.91055 0.00733 0.01839 0.00000 0.02936 2.93991 R19 2.06887 -0.00159 -0.00446 0.00000 -0.02337 2.04550 R20 2.07037 -0.00226 -0.00496 0.00000 -0.01602 2.05436 R21 2.92299 0.00865 0.03331 0.00000 0.07878 3.00177 R22 2.87399 -0.00136 -0.00282 0.00000 -0.00671 2.86727 R23 2.89609 -0.00226 -0.00880 0.00000 -0.02522 2.87087 R24 2.82299 0.00662 0.01085 0.00000 0.01801 2.84100 R25 2.07401 -0.00191 -0.00532 0.00000 -0.01781 2.05620 R26 2.06608 -0.00049 -0.00172 0.00000 -0.00338 2.06270 R27 2.06871 -0.00169 -0.00425 0.00000 -0.01066 2.05805 R28 2.06251 0.00137 0.00286 0.00000 0.00396 2.06648 R29 2.59992 -0.00089 -0.00086 0.00000 -0.00179 2.59813 R30 2.04081 0.00054 0.00089 0.00000 0.00125 2.04206 R31 2.76580 -0.00055 0.00044 0.00000 0.00150 2.76729 R32 2.69992 -0.00334 -0.00815 0.00000 -0.02761 2.67231 R33 2.64760 0.00306 0.00526 0.00000 0.01618 2.66378 R34 2.64115 0.00491 0.01034 0.00000 0.02801 2.66916 R35 2.61858 -0.00256 -0.00389 0.00000 -0.00503 2.61355 R36 2.05404 -0.00092 -0.00241 0.00000 -0.01077 2.04327 R37 2.64505 0.00437 0.00828 0.00000 0.02124 2.66630 R38 2.04962 0.00021 0.00020 0.00000 -0.00368 2.04594 R39 2.64587 0.00267 0.00510 0.00000 0.01657 2.66244 R40 2.62216 -0.00266 -0.00474 0.00000 -0.00816 2.61400 R41 2.04837 0.00076 0.00159 0.00000 -0.00008 2.04829 R42 2.04904 0.00039 0.00044 0.00000 0.00098 2.05002 R43 2.63631 -0.00013 0.00108 0.00000 0.01062 2.64693 R44 2.63884 -0.00030 -0.00225 0.00000 -0.00729 2.63155 R45 2.61809 0.00103 0.00219 0.00000 -0.00099 2.61710 R46 2.04327 0.00100 0.00227 0.00000 0.00675 2.05002 R47 2.61362 0.00243 0.00664 0.00000 0.01599 2.62961 R48 2.63352 -0.00163 -0.00502 0.00000 -0.01787 2.61565 R49 2.04663 0.00028 0.00129 0.00000 0.00394 2.05057 R50 2.61575 0.00032 0.00168 0.00000 0.00947 2.62522 R51 2.04998 -0.00051 -0.00141 0.00000 -0.00540 2.04457 A1 1.55332 0.00299 0.00610 0.00000 0.01174 1.56506 A2 1.85972 -0.00120 -0.00053 0.00000 -0.01401 1.84571 A3 1.91632 -0.00002 -0.00102 0.00000 -0.00451 1.91181 A4 2.14481 -0.00363 -0.02135 0.00000 -0.05238 2.09243 A5 2.21843 0.00358 0.02135 0.00000 0.05661 2.27504 A6 1.77253 0.00012 0.00201 0.00000 0.01752 1.79005 A7 1.77858 -0.00045 0.00030 0.00000 0.00350 1.78208 A8 1.95429 0.00057 0.00043 0.00000 -0.00901 1.94528 A9 2.02413 0.00043 -0.00067 0.00000 -0.01651 2.00762 A10 2.11466 -0.00063 -0.00107 0.00000 0.00700 2.12166 A11 2.14430 0.00020 0.00180 0.00000 0.00961 2.15391 A12 1.93221 0.00006 0.00020 0.00000 -0.00087 1.93135 A13 2.14251 -0.00060 -0.00649 0.00000 -0.03087 2.11164 A14 2.20809 0.00060 0.00647 0.00000 0.02582 2.23391 A15 1.96681 0.00030 0.00097 0.00000 -0.01167 1.95514 A16 1.86383 0.00068 0.01378 0.00000 0.03138 1.89521 A17 1.89911 -0.00134 -0.01391 0.00000 -0.02200 1.87711 A18 1.93089 0.00015 -0.00100 0.00000 0.00885 1.93974 A19 1.89889 0.00080 0.00951 0.00000 0.01222 1.91112 A20 1.90317 -0.00067 -0.01020 0.00000 -0.02007 1.88309 A21 1.90139 0.00076 0.01669 0.00000 0.02608 1.92747 A22 1.93315 0.00051 -0.00697 0.00000 -0.03235 1.90080 A23 1.87784 -0.00216 -0.01306 0.00000 -0.02425 1.85359 A24 1.88820 0.00177 0.01582 0.00000 0.02925 1.91745 A25 1.92774 0.00044 -0.00462 0.00000 0.00735 1.93509 A26 1.93556 -0.00129 -0.00804 0.00000 -0.00722 1.92834 A27 1.96201 -0.00473 -0.02303 0.00000 -0.04779 1.91422 A28 1.92369 0.00377 0.00058 0.00000 -0.03890 1.88479 A29 1.87169 0.00088 0.00833 0.00000 0.03188 1.90358 A30 1.90069 0.00160 0.02333 0.00000 0.07631 1.97700 A31 1.91201 0.00038 -0.00609 0.00000 -0.01876 1.89325 A32 1.89247 -0.00189 -0.00314 0.00000 -0.00261 1.88987 A33 1.92600 -0.00070 -0.00084 0.00000 0.02053 1.94654 A34 1.93652 -0.00068 -0.00313 0.00000 -0.01980 1.91672 A35 1.93262 0.00019 -0.00156 0.00000 -0.01420 1.91843 A36 1.89037 0.00066 0.00342 0.00000 0.00587 1.89624 A37 1.88823 0.00033 0.00198 0.00000 0.01139 1.89962 A38 1.88866 0.00025 0.00037 0.00000 -0.00357 1.88508 A39 1.99511 -0.00337 -0.00780 0.00000 -0.01191 1.98320 A40 2.14345 -0.00041 -0.00225 0.00000 -0.00706 2.13639 A41 2.14448 0.00377 0.01018 0.00000 0.01775 2.16223 A42 1.94056 -0.00287 -0.00803 0.00000 -0.01633 1.92423 A43 2.09529 0.00168 0.00669 0.00000 0.01144 2.10673 A44 2.24710 0.00120 0.00140 0.00000 0.00508 2.25218 A45 1.98146 0.00268 0.00931 0.00000 0.02486 2.00632 A46 2.09704 -0.00252 -0.00851 0.00000 -0.01934 2.07771 A47 2.20463 -0.00017 -0.00077 0.00000 -0.00549 2.19913 A48 2.11551 0.00021 0.00068 0.00000 -0.00244 2.11308 A49 2.10414 -0.00212 -0.00721 0.00000 -0.01706 2.08708 A50 2.06350 0.00191 0.00655 0.00000 0.01947 2.08297 A51 2.11503 -0.00106 -0.00346 0.00000 -0.00954 2.10549 A52 2.09395 0.00099 0.00239 0.00000 0.00612 2.10007 A53 2.07417 0.00007 0.00105 0.00000 0.00345 2.07762 A54 2.09792 -0.00134 -0.00495 0.00000 -0.01918 2.07874 A55 2.10241 -0.00031 -0.00153 0.00000 -0.00786 2.09455 A56 2.08286 0.00165 0.00647 0.00000 0.02699 2.10985 A57 2.10357 -0.00179 -0.00659 0.00000 -0.02202 2.08155 A58 2.10234 -0.00109 -0.00374 0.00000 -0.01613 2.08622 A59 2.07727 0.00289 0.01033 0.00000 0.03814 2.11542 A60 2.10017 -0.00175 -0.00656 0.00000 -0.02624 2.07393 A61 2.08338 0.00163 0.00578 0.00000 0.02353 2.10691 A62 2.09962 0.00012 0.00080 0.00000 0.00272 2.10235 A63 2.11246 -0.00065 -0.00190 0.00000 -0.00266 2.10980 A64 2.08028 0.00062 -0.00068 0.00000 -0.00002 2.08025 A65 2.09040 0.00003 0.00261 0.00000 0.00273 2.09313 A66 2.10621 -0.00200 -0.00093 0.00000 -0.00273 2.10349 A67 2.13336 0.00199 0.00194 0.00000 0.01480 2.14815 A68 2.04313 0.00002 -0.00086 0.00000 -0.01164 2.03149 A69 2.08833 0.00056 0.00392 0.00000 0.01192 2.10026 A70 2.09177 -0.00052 -0.00227 0.00000 0.00593 2.09770 A71 2.10308 -0.00004 -0.00166 0.00000 -0.01805 2.08503 A72 2.06558 0.00068 0.00420 0.00000 0.00241 2.06799 A73 2.07062 0.00100 0.00387 0.00000 0.01125 2.08187 A74 2.14698 -0.00168 -0.00807 0.00000 -0.01367 2.13331 A75 2.05672 0.00090 0.00540 0.00000 0.00757 2.06429 A76 2.10676 -0.00077 -0.00639 0.00000 -0.00615 2.10061 A77 2.11969 -0.00014 0.00099 0.00000 -0.00147 2.11822 A78 2.08151 -0.00009 -0.00147 0.00000 -0.00218 2.07932 A79 2.11850 0.00014 0.00202 0.00000 -0.00174 2.11676 A80 2.08316 -0.00005 -0.00054 0.00000 0.00387 2.08704 A81 2.07670 0.00069 0.00138 0.00000 0.00038 2.07708 A82 2.05673 -0.00099 -0.00263 0.00000 -0.00910 2.04763 A83 2.14960 0.00029 0.00116 0.00000 0.00802 2.15763 A84 3.12569 0.00145 0.01023 0.00000 0.05227 3.17796 A85 3.08157 0.00403 0.06459 0.00000 0.10212 3.18370 D1 -0.00582 0.00034 0.00716 0.00000 -0.01687 -0.02269 D2 -3.16545 0.00031 0.02827 0.00000 0.05538 -3.11007 D3 0.00104 0.00008 0.00182 0.00000 0.03041 0.03145 D4 -3.11901 -0.00015 -0.00078 0.00000 0.01801 -3.10100 D5 1.26561 0.00093 -0.03717 0.00000 -0.11025 1.15537 D6 -0.80924 -0.00202 -0.06295 0.00000 -0.14240 -0.95164 D7 -2.92738 0.00064 -0.04102 0.00000 -0.10116 -3.02854 D8 -0.03594 0.00245 0.04503 0.00000 0.08468 0.04874 D9 3.02018 0.00182 0.03528 0.00000 0.08481 3.10498 D10 0.04529 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0.01558 0.00000 0.02658 0.01853 D29 3.12300 0.00061 0.01879 0.00000 0.03046 -3.12972 D30 1.20639 -0.00200 -0.03564 0.00000 -0.06527 1.14112 D31 -2.97405 0.00010 -0.02437 0.00000 -0.07098 -3.04503 D32 -0.85259 -0.00009 -0.02703 0.00000 -0.05596 -0.90855 D33 -2.99166 -0.00083 -0.01807 0.00000 -0.02686 -3.01852 D34 -0.88892 0.00128 -0.00680 0.00000 -0.03257 -0.92149 D35 1.23254 0.00108 -0.00946 0.00000 -0.01755 1.21499 D36 -0.90136 -0.00105 -0.02525 0.00000 -0.03844 -0.93980 D37 1.20139 0.00105 -0.01398 0.00000 -0.04415 1.15724 D38 -2.96034 0.00086 -0.01665 0.00000 -0.02914 -2.98947 D39 -1.00843 0.00083 0.01318 0.00000 0.02669 -0.98174 D40 1.11549 0.00232 0.02757 0.00000 0.06473 1.18022 D41 -3.11094 0.00262 0.02899 0.00000 0.05810 -3.05283 D42 -3.09124 -0.00150 -0.01306 0.00000 -0.00365 -3.09489 D43 -0.96732 -0.00001 0.00133 0.00000 0.03439 -0.93294 D44 1.08944 0.00029 0.00275 0.00000 0.02776 1.11720 D45 1.07532 -0.00238 -0.01254 0.00000 -0.02750 1.04782 D46 -3.08395 -0.00089 0.00185 0.00000 0.01054 -3.07341 D47 -1.02719 -0.00059 0.00327 0.00000 0.00392 -1.02327 D48 0.02287 -0.00048 -0.01635 0.00000 -0.03613 -0.01327 D49 3.19875 -0.00067 -0.02241 0.00000 -0.08168 3.11707 D50 2.09623 -0.00060 -0.00662 0.00000 -0.01517 2.08106 D51 -1.01107 -0.00080 -0.01268 0.00000 -0.06071 -1.07178 D52 -2.09376 0.00106 0.00493 0.00000 0.02177 -2.07199 D53 1.08212 0.00086 -0.00113 0.00000 -0.02377 1.05835 D54 1.01425 0.00154 0.00932 0.00000 0.02536 1.03961 D55 3.10964 0.00146 0.01101 0.00000 0.03308 -3.14047 D56 -1.07594 0.00146 0.00839 0.00000 0.00704 -1.06889 D57 -1.12271 -0.00123 0.00785 0.00000 0.05531 -1.06739 D58 0.97268 -0.00130 0.00954 0.00000 0.06303 1.03571 D59 3.07029 -0.00131 0.00692 0.00000 0.03700 3.10729 D60 3.09334 -0.00011 0.00142 0.00000 0.02373 3.11707 D61 -1.09446 -0.00019 0.00312 0.00000 0.03145 -1.06301 D62 1.00315 -0.00019 0.00049 0.00000 0.00542 1.00857 D63 2.27225 0.00141 -0.02949 0.00000 -0.07680 2.19545 D64 -0.88892 0.00129 -0.00654 0.00000 0.00261 -0.88630 D65 -1.85103 -0.00095 -0.04232 0.00000 -0.11312 -1.96415 D66 1.27099 -0.00107 -0.01936 0.00000 -0.03371 1.23728 D67 0.22835 -0.00066 -0.03802 0.00000 -0.09185 0.13650 D68 -2.93282 -0.00078 -0.01506 0.00000 -0.01244 -2.94526 D69 0.00362 -0.00046 -0.01003 0.00000 -0.03893 -0.03530 D70 3.15652 -0.00034 -0.01345 0.00000 -0.04304 3.11348 D71 3.12131 -0.00020 -0.00709 0.00000 -0.02513 3.09617 D72 -0.00898 -0.00008 -0.01050 0.00000 -0.02924 -0.03823 D73 3.01539 -0.00001 -0.00608 0.00000 -0.01292 3.00247 D74 -0.13436 0.00014 0.00163 0.00000 0.00619 -0.12817 D75 -0.13819 -0.00011 -0.00239 0.00000 -0.00839 -0.14658 D76 2.99525 0.00005 0.00532 0.00000 0.01072 3.00597 D77 -3.15304 0.00008 0.00668 0.00000 0.01859 -3.13445 D78 -0.02098 0.00005 0.00499 0.00000 0.02300 0.00202 D79 -0.00348 -0.00005 -0.00086 0.00000 -0.00031 -0.00379 D80 3.12858 -0.00008 -0.00255 0.00000 0.00410 3.13268 D81 3.15334 -0.00013 -0.00854 0.00000 -0.02339 3.12995 D82 0.00125 -0.00003 -0.00408 0.00000 -0.01272 -0.01146 D83 0.00384 0.00001 -0.00105 0.00000 -0.00471 -0.00088 D84 3.13493 0.00011 0.00341 0.00000 0.00596 3.14090 D85 -0.00065 0.00015 0.00353 0.00000 0.00848 0.00783 D86 3.14034 -0.00004 -0.00110 0.00000 -0.00144 3.13890 D87 -3.13282 0.00018 0.00519 0.00000 0.00412 -3.12870 D88 0.00817 -0.00001 0.00057 0.00000 -0.00580 0.00237 D89 3.14619 -0.00028 -0.00587 0.00000 -0.01372 3.13247 D90 0.00444 -0.00019 -0.00426 0.00000 -0.01190 -0.00746 D91 0.00520 -0.00010 -0.00127 0.00000 -0.00370 0.00150 D92 -3.13655 -0.00001 0.00034 0.00000 -0.00188 -3.13844 D93 -3.14584 0.00024 0.00399 0.00000 0.00881 -3.13703 D94 0.00093 0.00009 0.00062 0.00000 0.00309 0.00402 D95 -0.00409 0.00015 0.00237 0.00000 0.00699 0.00290 D96 -3.14051 0.00000 -0.00100 0.00000 0.00127 -3.13924 D97 -0.00008 -0.00006 0.00028 0.00000 0.00135 0.00127 D98 -3.13111 -0.00017 -0.00420 0.00000 -0.00938 -3.14050 D99 3.13630 0.00010 0.00369 0.00000 0.00712 -3.13977 D100 0.00526 -0.00001 -0.00079 0.00000 -0.00362 0.00164 D101 3.16191 -0.00002 0.00071 0.00000 -0.03551 3.12640 D102 0.01793 -0.00010 -0.00129 0.00000 -0.01158 0.00634 D103 -0.01225 0.00021 0.00651 0.00000 0.00759 -0.00466 D104 -3.15624 0.00013 0.00451 0.00000 0.03152 -3.12472 D105 0.00138 0.00009 0.00109 0.00000 0.06227 0.06365 D106 -3.15935 -0.00012 -0.00379 0.00000 0.03576 -3.12359 D107 -3.10710 -0.00006 -0.00476 0.00000 0.01833 -3.08877 D108 0.01535 -0.00027 -0.00964 0.00000 -0.00817 0.00718 D109 -3.13819 -0.00010 -0.00248 0.00000 -0.00262 -3.14080 D110 0.00137 -0.00002 0.00017 0.00000 -0.00646 -0.00509 D111 0.00582 -0.00002 -0.00046 0.00000 -0.02641 -0.02059 D112 3.14537 0.00006 0.00219 0.00000 -0.03025 3.11512 D113 -3.13641 -0.00004 -0.00153 0.00000 0.00140 -3.13501 D114 -0.00110 0.00003 0.00046 0.00000 -0.00379 -0.00488 D115 0.00723 -0.00012 -0.00418 0.00000 0.00528 0.01251 D116 -3.14064 -0.00005 -0.00219 0.00000 0.00009 -3.14055 D117 -0.00442 0.00006 0.00126 0.00000 -0.00547 -0.00988 D118 3.13129 0.00005 0.00209 0.00000 -0.01176 3.11953 D119 -3.13968 -0.00001 -0.00073 0.00000 -0.00021 -3.13989 D120 -0.00397 -0.00002 0.00010 0.00000 -0.00650 -0.01047 D121 3.11563 -0.00006 0.00101 0.00000 -0.01881 3.09682 D122 -0.00703 0.00014 0.00578 0.00000 0.00718 0.00015 D123 -0.02020 -0.00005 0.00018 0.00000 -0.01261 -0.03281 D124 -3.14286 0.00014 0.00495 0.00000 0.01338 -3.12947 Item Value Threshold Converged? Maximum Force 0.011098 0.000002 NO RMS Force 0.002224 0.000001 NO Maximum Displacement 0.276104 0.000006 NO RMS Displacement 0.051100 0.000004 NO Predicted change in Energy=-3.863980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.907867 8.142204 6.726203 2 9 0 -1.873638 10.911341 2.933952 3 9 0 2.405686 9.395517 -0.032290 4 8 0 1.101760 8.283609 4.417780 5 7 0 1.089133 11.178902 5.056281 6 7 0 2.313210 10.835942 5.538580 7 7 0 2.418734 12.817713 4.436891 8 7 0 -0.504429 7.260763 6.467846 9 7 0 3.679862 4.177129 11.994620 10 6 0 3.068303 11.853088 5.156689 11 6 0 1.183017 12.330868 4.369695 12 6 0 -0.035634 10.278311 5.231566 13 6 0 -0.015949 9.113001 4.201044 14 6 0 -1.337600 8.243537 4.344241 15 6 0 -1.283964 7.069012 3.382170 16 6 0 -1.466002 7.827382 5.783169 17 6 0 -2.159834 7.433183 8.088413 18 6 0 -0.878388 7.043177 7.778470 19 6 0 2.887249 4.698424 11.303487 20 6 0 0.080789 6.428896 8.698834 21 6 0 -0.190886 6.338379 10.079051 22 6 0 0.725127 5.763958 10.941450 23 6 0 1.943456 5.276328 10.423131 24 6 0 2.235736 5.356993 9.047239 25 6 0 1.304452 5.930022 8.200023 26 6 0 0.119269 9.644608 2.786372 27 6 0 1.219120 9.289444 1.995085 28 6 0 1.329591 9.762461 0.698155 29 6 0 0.369834 10.592228 0.126577 30 6 0 -0.719813 10.961524 0.896084 31 6 0 -0.821833 10.484945 2.196992 32 1 0 4.117488 11.902455 5.405306 33 1 0 0.309953 12.795533 3.944804 34 1 0 0.956446 7.866219 5.281159 35 1 0 -2.197585 8.859349 4.088991 36 1 0 -2.693965 7.335163 9.022659 37 1 0 -1.119010 6.722613 10.479118 38 1 0 0.507084 5.701958 12.000119 39 1 0 3.173307 4.977890 8.657241 40 1 0 1.510638 6.000394 7.137299 41 1 0 1.981525 8.624883 2.387430 42 1 0 0.486566 10.944503 -0.893102 43 1 0 -1.484391 11.621037 0.507418 44 1 0 -0.951124 10.850867 5.155941 45 1 0 0.022689 9.873126 6.238666 46 1 0 -0.421754 6.429199 3.578837 47 1 0 -2.189699 6.471837 3.477616 48 1 0 -1.226018 7.433093 2.352655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808214 0.000000 3 F 8.688030 5.423001 0.000000 4 O 4.628814 4.237891 4.768614 0.000000 5 N 5.290197 3.654297 5.550435 2.964889 0.000000 6 N 5.993857 4.931477 5.754821 3.039441 1.359632 7 N 7.448088 4.931282 5.628958 4.721534 2.199360 8 N 2.572975 5.262116 7.434898 2.798004 4.459122 9 N 9.320740 12.581203 13.172002 8.995459 10.192019 10 C 7.207541 5.500021 5.779638 4.141794 2.093256 11 C 6.311369 3.663271 5.430348 4.048359 1.344336 12 C 3.878997 3.009654 5.869203 2.436134 1.451513 13 C 3.960058 2.879333 4.885207 1.408595 2.494110 14 C 2.854777 3.064871 5.873097 2.440797 3.874584 15 C 3.869284 3.913069 5.539375 2.870438 5.032438 16 C 1.751400 4.218413 7.160208 2.943778 4.276654 17 C 1.708180 6.224786 9.520533 4.983449 5.812058 18 C 2.536515 6.278739 8.793555 4.093152 5.327821 19 C 8.148283 11.459297 12.279837 7.965832 9.179183 20 C 3.969731 7.559495 9.509916 4.775957 6.070215 21 C 4.677324 8.648473 10.877844 6.124120 7.092061 22 C 6.051695 9.867582 11.680559 7.003482 8.005581 23 C 6.739129 10.119851 11.247097 6.768783 8.023299 24 C 6.292953 9.225509 9.938631 5.593109 7.151018 25 C 4.980916 7.914878 8.999630 4.459352 6.122109 26 C 5.190668 2.366024 3.637940 2.340747 2.906404 27 C 6.382136 3.616237 2.351476 2.625820 3.599704 28 C 7.544445 4.071780 1.351362 4.009304 4.588833 29 C 7.765373 3.607819 2.366865 4.927460 5.016330 30 C 6.835674 2.342379 3.617043 4.784527 4.541671 31 C 5.509422 1.353225 4.071048 3.671239 3.508405 32 H 8.077120 6.556180 6.227556 4.813093 3.133095 33 H 6.304286 3.056153 5.636443 4.605228 2.110924 34 H 4.134880 4.774047 5.715924 0.969925 3.322957 35 H 2.823772 2.376916 6.201818 3.365302 4.137450 36 H 2.443518 7.108751 10.594508 6.042515 6.694648 37 H 4.393133 8.662819 11.404279 6.641411 7.358095 38 H 6.740243 10.723847 12.728940 8.031838 8.862989 39 H 7.121970 9.666102 9.778170 5.761260 7.467479 40 H 4.927427 7.296496 7.983168 3.574358 5.596896 41 H 6.554700 4.515403 2.574652 2.238923 3.800282 42 H 8.799368 4.496444 2.612160 5.971959 5.984413 43 H 7.266489 2.557978 4.514081 5.754784 5.245061 44 H 3.692076 2.406641 6.348539 3.368980 2.068861 45 H 3.438306 3.949061 6.725450 2.646995 2.059220 46 H 4.361314 4.755360 5.462023 2.542392 5.198587 47 H 3.722796 4.483823 6.479576 3.873000 5.949738 48 H 4.739132 3.585461 4.767426 3.225937 5.167263 6 7 8 9 10 6 N 0.000000 7 N 2.269861 0.000000 8 N 4.645916 6.599194 0.000000 9 N 9.374859 11.548567 7.586984 0.000000 10 C 1.323100 1.367681 5.964311 10.298138 0.000000 11 C 2.208717 1.329861 5.740704 11.439282 2.098079 12 C 2.433573 3.619944 3.294504 9.837084 3.481372 13 C 3.191005 4.439392 2.967792 9.937891 4.234849 14 C 4.634158 5.919604 2.483891 10.011937 5.753339 15 C 5.637333 6.918813 3.188391 10.352625 6.706603 16 C 4.836703 6.465836 1.309374 8.853608 6.095794 17 C 6.171591 7.955505 2.323001 7.743538 7.447414 18 C 5.439529 7.441937 1.380190 6.838698 6.751692 19 C 8.439952 10.643895 6.438361 1.173733 9.434252 20 C 5.864551 8.027897 2.451896 5.374568 7.133995 21 C 6.863996 8.979190 3.740308 4.829399 8.078612 22 C 7.578788 9.743360 4.874974 3.515345 8.719601 23 C 7.409781 9.640199 5.057114 2.587068 8.500262 24 C 6.506579 8.772179 4.217359 3.487783 7.617663 25 C 5.671765 7.927362 2.836082 4.807720 6.888814 26 C 3.715818 4.252099 4.430007 11.285520 4.380935 27 C 4.018090 4.455353 5.204974 11.497031 4.470736 28 C 5.054660 4.949641 6.550684 12.819119 5.222295 29 C 5.755509 5.265888 7.216279 13.891012 5.845813 30 C 5.546870 5.082640 6.692275 13.731811 5.770395 31 C 4.595422 4.578234 5.360624 12.491890 5.075902 32 H 2.100150 2.159002 6.635994 10.163230 1.079369 33 H 3.223842 2.165548 6.136990 12.265101 3.156796 34 H 3.275107 5.231478 1.977109 8.130002 4.513375 35 H 5.133761 6.090984 3.328844 10.907178 6.150775 36 H 7.033211 8.787907 3.365513 7.709176 8.280163 37 H 7.287559 9.283016 4.093607 5.639628 8.496094 38 H 8.448157 10.558920 5.836015 3.520179 9.551375 39 H 6.691979 8.935522 4.850845 3.469281 7.715778 40 H 5.155827 7.388686 2.469250 5.623468 6.372061 41 H 3.863747 4.687351 4.968962 10.722172 4.389896 42 H 6.686924 5.970847 8.290692 14.902613 6.640095 43 H 6.352223 5.666319 7.449766 14.630006 6.511266 44 H 3.286717 3.967551 3.848308 10.618490 4.142492 45 H 2.581399 4.202144 2.674850 8.885398 3.790341 46 H 5.544367 7.043986 3.007441 9.629146 6.639931 47 H 6.600695 7.901139 3.521933 10.595130 7.708679 48 H 5.852831 6.828059 4.181528 11.297629 6.770536 11 12 13 14 15 11 C 0.000000 12 C 2.537897 0.000000 13 C 3.438114 1.555734 0.000000 14 C 4.802128 2.573474 1.588469 0.000000 15 C 5.894771 3.908733 2.540926 1.519199 0.000000 16 C 5.412633 2.890894 2.501717 1.503391 2.524492 17 C 6.999345 4.557253 4.746542 3.918108 4.800885 18 C 6.620333 4.202743 4.222078 3.666833 4.415043 19 C 10.451606 8.749092 8.852217 8.879655 9.260991 20 C 7.402001 5.182036 5.238692 4.926178 5.526230 21 C 8.390130 6.248622 6.502314 6.150823 6.824724 22 C 9.301717 7.318533 7.562960 7.343455 7.929838 23 C 9.326783 7.475893 7.567938 7.518148 7.950162 24 C 8.463011 6.628563 6.531714 6.574120 6.885659 25 C 7.460361 5.432788 5.278887 5.215347 5.586493 26 C 3.294611 2.530720 1.517296 2.551944 2.992947 27 C 3.858799 3.609303 2.534321 3.626192 3.622120 28 C 4.483124 4.762537 3.808216 4.766024 4.614030 29 C 4.657058 5.130678 4.351807 5.120583 5.074149 30 C 4.190684 4.441991 3.851652 4.433836 4.653014 31 C 3.485325 3.141568 2.558888 3.146523 3.645108 32 H 3.141201 4.462785 5.129971 6.653685 7.525353 33 H 1.076424 2.848086 3.705795 4.857433 5.970777 34 H 4.562366 2.608614 1.914854 2.506558 3.043212 35 H 4.853732 2.827183 2.199189 1.088096 2.130635 36 H 7.850996 5.486459 5.794864 4.955045 5.820142 37 H 8.606793 6.430668 6.807709 6.324374 7.107311 38 H 10.130286 8.188459 8.528443 8.274959 8.907622 39 H 8.741315 7.080043 6.864997 7.043770 7.215707 40 H 6.916781 4.931871 4.543169 4.576606 4.801327 41 H 4.278003 3.858998 2.741780 3.871837 3.751487 42 H 5.486719 6.182885 5.436658 6.168676 6.035906 43 H 4.747221 5.120487 4.699940 5.113733 5.387514 44 H 2.713511 1.082433 2.192386 2.757968 4.190402 45 H 3.298470 1.087119 2.175129 2.845135 4.210697 46 H 6.166883 4.206693 2.784711 2.171737 1.091534 47 H 6.819037 4.712280 3.496324 2.148496 1.089075 48 H 5.818943 4.219053 2.775410 2.153064 1.093532 16 17 18 19 20 16 C 0.000000 17 C 2.439456 0.000000 18 C 2.222947 1.374872 0.000000 19 C 7.695133 6.579411 5.666007 0.000000 20 C 3.584610 2.530138 1.464388 4.201781 0.000000 21 C 4.722039 3.006325 2.502414 3.696432 1.409610 22 C 5.972155 4.387383 3.769895 2.437458 2.426240 23 C 6.297740 5.190368 4.251917 1.414123 2.787677 24 C 5.519043 4.954891 3.761750 2.439024 2.431904 25 C 4.137218 3.777992 2.486285 3.695073 1.412458 26 C 3.846580 6.180319 5.716974 10.230723 6.730489 27 C 4.867965 7.210526 6.549259 10.512205 7.376909 28 C 6.116963 8.498090 7.899401 11.855118 8.756884 29 C 6.558330 8.931384 8.526739 12.884006 9.534174 30 C 5.853481 8.139561 7.921226 12.670885 9.059171 31 C 4.509796 6.768482 6.557581 11.409179 7.716231 32 H 6.922742 8.159548 7.362287 9.391490 7.556594 33 H 5.587139 7.212776 7.014182 11.240812 7.949050 34 H 2.474222 4.216562 3.206334 7.073285 3.809616 35 H 2.114334 4.246263 4.318682 9.757960 5.687596 36 H 3.499210 1.080611 2.220267 6.580617 2.936911 37 H 4.836616 2.702534 2.730231 4.563664 2.166840 38 H 6.860099 5.040935 4.641198 2.675362 3.407147 39 H 6.156548 5.898679 4.631833 2.676294 3.416257 40 H 3.745923 4.053377 2.684389 4.576822 2.160202 41 H 4.904334 7.146482 6.304301 9.784349 6.947588 42 H 7.622438 10.000021 9.606227 13.911634 10.609458 43 H 6.498131 8.687107 8.613491 13.549498 9.823819 44 H 3.130491 4.662718 4.624008 9.506733 5.759407 45 H 2.570748 3.760092 3.345377 7.786890 4.233028 46 H 2.811485 4.936110 4.268770 8.579935 5.144600 47 H 2.770707 4.710046 4.532472 9.495506 5.693687 48 H 3.461427 5.811276 5.450903 10.223246 6.556686 21 22 23 24 25 21 C 0.000000 22 C 1.383030 0.000000 23 C 2.408684 1.410944 0.000000 24 C 2.813583 2.456745 1.408905 0.000000 25 C 2.435885 2.806888 2.403716 1.383267 0.000000 26 C 8.013146 9.051619 8.984966 7.877914 6.671613 27 C 8.720516 9.628631 9.362784 8.138215 7.056504 28 C 10.101356 11.012652 10.727412 9.483483 8.424146 29 C 10.837960 11.849047 11.694191 10.510351 9.369643 30 C 10.294664 11.402277 11.409604 10.324115 9.097317 31 C 8.928548 10.057155 10.121555 9.086832 7.829738 32 H 8.447776 8.935220 8.591306 7.723195 7.168931 33 H 8.920463 9.928166 10.058603 9.223631 8.138253 34 H 5.164342 6.042508 5.841369 4.702781 3.519905 35 H 6.801687 8.067211 8.373028 7.516985 6.143761 36 H 2.893950 4.223818 5.263630 5.311847 4.317232 37 H 1.081250 2.129228 3.387266 3.894806 3.419889 38 H 2.140723 1.082666 2.175137 3.439003 3.889542 39 H 3.897469 3.439345 2.172548 1.083908 2.146677 40 H 3.415161 3.891593 3.392387 2.141869 1.084826 41 H 8.313153 9.106849 8.705559 7.422721 6.442588 42 H 11.919038 12.920975 12.740010 11.536474 10.416280 43 H 11.008896 12.167842 12.260784 11.225245 9.967019 44 H 6.721423 7.884071 8.197400 7.448552 6.210376 45 H 5.223850 6.284494 6.506124 5.760305 4.586710 46 H 6.504946 7.481039 7.332645 6.173758 4.958258 47 H 6.898696 8.044012 8.170213 7.200559 5.899473 48 H 7.871918 8.964395 8.934751 7.817377 6.546313 26 27 28 29 30 26 C 0.000000 27 C 1.400696 0.000000 28 C 2.416490 1.384910 0.000000 29 C 2.834657 2.431019 1.391528 0.000000 30 C 2.451839 2.786236 2.382642 1.384143 0.000000 31 C 1.392555 2.373916 2.719766 2.391276 1.389207 32 H 5.286061 5.182468 5.874454 6.605043 6.679664 33 H 3.362537 4.113471 4.558500 4.408741 3.703876 34 H 3.176081 3.590662 4.973821 5.860457 5.623134 35 H 2.771509 4.030298 4.975375 5.029437 4.098488 36 H 7.220740 8.277575 9.559192 9.956687 9.115316 37 H 8.321641 9.167021 10.531076 11.151936 10.486289 38 H 10.029357 10.652594 12.037383 12.841907 12.347789 39 H 8.097685 8.172678 9.467759 10.590207 10.544942 40 H 5.843524 6.111072 7.459792 8.457931 8.278918 41 H 2.160322 1.084821 2.138399 3.402859 3.870559 42 H 3.919588 3.408443 2.154069 1.085113 2.157968 43 H 3.416377 3.867615 3.377748 2.154446 1.081942 44 H 2.866296 4.139928 5.124270 5.206373 4.267567 45 H 3.461196 4.447483 5.693637 6.164029 5.502645 46 H 3.355527 3.658107 4.740905 5.465851 5.275223 47 H 3.984423 4.664424 5.562285 5.895616 5.383508 48 H 2.624634 3.090727 3.833336 4.181184 3.850671 31 32 33 34 35 31 C 0.000000 32 H 6.058012 0.000000 33 H 3.110403 4.174683 0.000000 34 H 4.419513 5.128235 5.148003 0.000000 35 H 2.848670 7.132554 4.669270 3.515037 0.000000 36 H 7.746983 8.963330 8.038892 5.254174 5.187544 37 H 9.101487 8.944006 9.034354 5.712628 6.823686 38 H 10.988370 9.745396 10.735258 7.073215 8.937018 39 H 9.382090 7.708188 9.566682 4.965364 8.048671 40 H 7.068116 6.680553 7.603130 2.689552 5.587193 41 H 3.369706 4.940890 4.755406 3.162282 4.518323 42 H 3.387002 7.332886 5.182938 6.915065 6.031069 43 H 2.141109 7.446446 4.051510 6.545605 4.578562 44 H 2.984291 5.182552 2.615128 3.544379 2.580347 45 H 4.174047 4.645432 3.726230 2.411720 3.252455 46 H 4.303329 7.341474 6.418687 2.619611 3.052780 47 H 4.429006 8.543314 6.815839 3.885267 2.464560 48 H 3.082434 7.605717 5.800854 3.677891 2.448063 36 37 38 39 40 36 H 0.000000 37 H 2.230913 0.000000 38 H 4.666834 2.449359 0.000000 39 H 6.333652 4.978682 4.336802 0.000000 40 H 4.797383 4.313282 4.974254 2.473905 0.000000 41 H 8.218872 8.871717 10.154864 7.350608 5.447103 42 H 11.021136 12.236405 13.918328 11.577051 9.485794 43 H 9.609429 11.115883 13.079894 11.499790 9.193321 44 H 5.509009 6.738463 8.687946 7.985104 5.789053 45 H 4.644576 5.404687 7.129349 6.303906 4.244949 46 H 5.968158 6.941623 8.503505 6.389127 4.071936 47 H 5.634459 7.087333 8.972090 7.604092 5.225708 48 H 6.830330 8.158163 9.953593 8.070308 5.695149 41 42 43 44 45 41 H 0.000000 42 H 4.286890 0.000000 43 H 4.952167 2.510742 0.000000 44 H 4.606526 6.218250 4.741972 0.000000 45 H 4.497462 7.226697 6.178486 1.754019 0.000000 46 H 3.466443 6.419600 6.125194 4.724260 4.374112 47 H 4.819047 6.802229 5.986134 4.850438 4.907833 48 H 3.421974 5.079162 4.583725 4.428900 4.755429 46 47 48 46 H 0.000000 47 H 1.771353 0.000000 48 H 1.777123 1.765851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363552 0.0719899 0.0659720 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3128.9158440382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.057713 -0.014268 0.024738 Rot= 0.999999 0.000609 0.000255 -0.001572 Ang= 0.20 deg. B after Tr= 0.016787 -0.008298 0.004996 Rot= 1.000000 0.000072 -0.000085 -0.000771 Ang= 0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2272. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2272 2071. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2272. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2347 84. Error on total polarization charges = 0.00824 SCF Done: E(RM06L) = -1795.28136282 A.U. after 12 cycles NFock= 12 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 -0.000711823 -0.001231757 -0.005129299 2 9 -0.004705962 -0.000075030 0.003915207 3 9 -0.003285029 0.001404969 0.001287017 4 8 -0.000135114 0.004162280 -0.000427207 5 7 0.004797678 -0.008786950 0.001897415 6 7 0.000104017 -0.003074179 0.007242915 7 7 -0.002011354 -0.004638310 -0.002293147 8 7 -0.006440047 0.001531451 0.000899111 9 7 -0.006607532 0.005787589 -0.004133238 10 6 -0.010760822 0.004687444 -0.007399255 11 6 0.005781421 0.006154357 0.008346427 12 6 0.007212936 -0.003051587 -0.007648132 13 6 -0.004980816 -0.002182937 -0.001002599 14 6 0.012389443 0.007009560 0.004721185 15 6 -0.002582982 -0.002907925 0.000688664 16 6 -0.002982209 -0.001085429 -0.000607907 17 6 0.002202804 0.001435142 -0.001318176 18 6 0.003905604 -0.004046455 0.002161181 19 6 0.012618046 -0.010870359 0.007688953 20 6 0.003160242 -0.001354438 0.000107143 21 6 0.004282548 -0.001977939 -0.006452864 22 6 0.003399394 0.000374053 -0.008887135 23 6 -0.003078639 0.002461819 0.000810947 24 6 -0.006807145 0.002568354 0.005333887 25 6 -0.005705326 0.002433972 0.002357008 26 6 0.002638051 -0.001348805 -0.004721971 27 6 0.000656955 -0.002513169 0.001189224 28 6 -0.001303804 0.001226565 -0.001572502 29 6 0.006895102 -0.002347618 -0.003544576 30 6 -0.000791913 -0.001118807 0.004627713 31 6 0.001875287 0.003523576 -0.001980837 32 1 0.000989199 0.000303964 -0.000075037 33 1 -0.001251881 0.003083992 -0.004492825 34 1 0.000951651 -0.002596067 0.003079029 35 1 -0.002270064 0.004530978 -0.000426946 36 1 0.000605572 0.000540891 -0.000025696 37 1 -0.002543943 0.001433010 0.000548597 38 1 0.001773226 -0.001036165 0.001333842 39 1 0.000582813 -0.000447991 0.001408322 40 1 -0.000670876 0.000051395 0.000273155 41 1 -0.001313497 0.001589227 0.000688589 42 1 0.000148027 -0.000431860 0.000665900 43 1 -0.001433533 0.000585965 0.000125638 44 1 -0.005272554 0.004125224 -0.002292663 45 1 0.001234634 -0.001135209 0.003049280 46 1 0.000453844 0.000682997 0.000124149 47 1 -0.001559436 -0.002503620 -0.000551458 48 1 0.000547811 -0.000926171 0.000412970 ------------------------------------------------------------------- Cartesian Forces: Max 0.012618046 RMS 0.003896275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009467110 RMS 0.002491623 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 22 ITU= 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 ITU= 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.08535609 RMS(Int)= 0.00094974 Iteration 2 RMS(Cart)= 0.00200276 RMS(Int)= 0.00006049 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00006048 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30967 -0.00394 0.00000 -0.02079 -0.02080 3.28887 R2 3.22799 0.00286 0.00000 0.01512 0.01510 3.24309 R3 2.55722 0.00577 0.00000 0.03045 0.03045 2.58767 R4 2.55370 -0.00369 0.00000 -0.01950 -0.01950 2.53420 R5 2.66186 0.00013 0.00000 0.00071 0.00071 2.66257 R6 1.83289 0.00372 0.00000 0.01962 0.01962 1.85252 R7 2.56933 -0.00241 0.00000 -0.01273 -0.01268 2.55665 R8 2.54043 0.00522 0.00000 0.02755 0.02750 2.56793 R9 2.74296 -0.00362 0.00000 -0.01911 -0.01911 2.72385 R10 2.50030 0.00233 0.00000 0.01231 0.01239 2.51269 R11 2.58454 -0.00517 0.00000 -0.02732 -0.02731 2.55723 R12 2.51307 -0.00919 0.00000 -0.04856 -0.04865 2.46443 R13 2.47436 -0.00120 0.00000 -0.00632 -0.00630 2.46806 R14 2.60818 -0.00131 0.00000 -0.00692 -0.00690 2.60128 R15 2.21803 -0.00947 0.00000 -0.05000 -0.05000 2.16803 R16 2.03971 0.00096 0.00000 0.00506 0.00506 2.04478 R17 2.03415 0.00412 0.00000 0.02176 0.02176 2.05590 R18 2.93991 -0.00418 0.00000 -0.02208 -0.02208 2.91783 R19 2.04550 0.00680 0.00000 0.03592 0.03592 2.08142 R20 2.05436 0.00331 0.00000 0.01750 0.01750 2.07186 R21 3.00177 -0.00450 0.00000 -0.02376 -0.02376 2.97801 R22 2.86727 -0.00051 0.00000 -0.00271 -0.00271 2.86456 R23 2.87087 0.00383 0.00000 0.02025 0.02025 2.89112 R24 2.84100 -0.00227 0.00000 -0.01198 -0.01198 2.82901 R25 2.05620 0.00446 0.00000 0.02355 0.02355 2.07975 R26 2.06270 -0.00002 0.00000 -0.00010 -0.00010 2.06260 R27 2.05805 0.00262 0.00000 0.01384 0.01384 2.07189 R28 2.06648 -0.00067 0.00000 -0.00352 -0.00352 2.06295 R29 2.59813 0.00010 0.00000 0.00055 0.00055 2.59868 R30 2.04206 -0.00037 0.00000 -0.00196 -0.00196 2.04010 R31 2.76729 0.00074 0.00000 0.00391 0.00391 2.77120 R32 2.67231 0.00831 0.00000 0.04391 0.04391 2.71622 R33 2.66378 -0.00549 0.00000 -0.02898 -0.02900 2.63478 R34 2.66916 -0.00770 0.00000 -0.04065 -0.04066 2.62850 R35 2.61355 0.00171 0.00000 0.00905 0.00904 2.62259 R36 2.04327 0.00290 0.00000 0.01530 0.01530 2.05857 R37 2.66630 -0.00635 0.00000 -0.03354 -0.03353 2.63277 R38 2.04594 0.00099 0.00000 0.00523 0.00523 2.05118 R39 2.66244 -0.00517 0.00000 -0.02730 -0.02729 2.63516 R40 2.61400 0.00220 0.00000 0.01162 0.01162 2.62562 R41 2.04829 0.00015 0.00000 0.00081 0.00081 2.04910 R42 2.05002 -0.00039 0.00000 -0.00207 -0.00207 2.04795 R43 2.64693 -0.00264 0.00000 -0.01397 -0.01396 2.63297 R44 2.63155 0.00027 0.00000 0.00140 0.00141 2.63296 R45 2.61710 0.00039 0.00000 0.00204 0.00204 2.61914 R46 2.05002 -0.00165 0.00000 -0.00870 -0.00870 2.04132 R47 2.62961 -0.00318 0.00000 -0.01677 -0.01678 2.61283 R48 2.61565 0.00506 0.00000 0.02671 0.02670 2.64235 R49 2.05057 -0.00075 0.00000 -0.00396 -0.00396 2.04661 R50 2.62522 -0.00210 0.00000 -0.01110 -0.01110 2.61412 R51 2.04457 0.00132 0.00000 0.00699 0.00699 2.05157 A1 1.56506 -0.00162 0.00000 -0.00855 -0.00862 1.55644 A2 1.84571 0.00333 0.00000 0.01759 0.01759 1.86330 A3 1.91181 0.00146 0.00000 0.00771 0.00770 1.91951 A4 2.09243 0.00421 0.00000 0.02225 0.02226 2.11469 A5 2.27504 -0.00564 0.00000 -0.02979 -0.02979 2.24524 A6 1.79005 -0.00693 0.00000 -0.03661 -0.03645 1.75360 A7 1.78208 -0.00160 0.00000 -0.00847 -0.00861 1.77346 A8 1.94528 0.00349 0.00000 0.01843 0.01848 1.96376 A9 2.00762 0.00647 0.00000 0.03418 0.03423 2.04185 A10 2.12166 -0.00285 0.00000 -0.01508 -0.01510 2.10655 A11 2.15391 -0.00362 0.00000 -0.01910 -0.01913 2.13478 A12 1.93135 0.00079 0.00000 0.00417 0.00398 1.93532 A13 2.11164 0.00291 0.00000 0.01535 0.01536 2.12699 A14 2.23391 -0.00327 0.00000 -0.01728 -0.01729 2.21662 A15 1.95514 0.00253 0.00000 0.01338 0.01339 1.96852 A16 1.89521 -0.00143 0.00000 -0.00756 -0.00753 1.88768 A17 1.87711 -0.00082 0.00000 -0.00432 -0.00436 1.87276 A18 1.93974 -0.00172 0.00000 -0.00909 -0.00906 1.93068 A19 1.91112 0.00027 0.00000 0.00145 0.00144 1.91256 A20 1.88309 0.00115 0.00000 0.00606 0.00605 1.88914 A21 1.92747 -0.00063 0.00000 -0.00335 -0.00333 1.92414 A22 1.90080 0.00198 0.00000 0.01045 0.01045 1.91125 A23 1.85359 0.00155 0.00000 0.00816 0.00815 1.86175 A24 1.91745 -0.00019 0.00000 -0.00100 -0.00104 1.91641 A25 1.93509 -0.00179 0.00000 -0.00943 -0.00945 1.92564 A26 1.92834 -0.00081 0.00000 -0.00427 -0.00433 1.92401 A27 1.91422 0.00251 0.00000 0.01326 0.01355 1.92777 A28 1.88479 0.00607 0.00000 0.03207 0.03230 1.91709 A29 1.90358 -0.00409 0.00000 -0.02161 -0.02168 1.88190 A30 1.97700 -0.00720 0.00000 -0.03805 -0.03824 1.93877 A31 1.89325 0.00241 0.00000 0.01274 0.01269 1.90594 A32 1.88987 0.00021 0.00000 0.00110 0.00121 1.89107 A33 1.94654 -0.00165 0.00000 -0.00874 -0.00872 1.93782 A34 1.91672 0.00230 0.00000 0.01214 0.01212 1.92884 A35 1.91843 0.00092 0.00000 0.00487 0.00484 1.92327 A36 1.89624 -0.00036 0.00000 -0.00192 -0.00189 1.89435 A37 1.89962 -0.00033 0.00000 -0.00175 -0.00174 1.89788 A38 1.88508 -0.00089 0.00000 -0.00470 -0.00475 1.88033 A39 1.98320 0.00044 0.00000 0.00230 0.00230 1.98550 A40 2.13639 -0.00142 0.00000 -0.00750 -0.00751 2.12888 A41 2.16223 0.00104 0.00000 0.00548 0.00547 2.16770 A42 1.92423 0.00242 0.00000 0.01280 0.01276 1.93699 A43 2.10673 -0.00097 0.00000 -0.00514 -0.00513 2.10160 A44 2.25218 -0.00146 0.00000 -0.00770 -0.00769 2.24449 A45 2.00632 -0.00467 0.00000 -0.02466 -0.02464 1.98168 A46 2.07771 0.00358 0.00000 0.01891 0.01890 2.09661 A47 2.19913 0.00109 0.00000 0.00575 0.00575 2.20488 A48 2.11308 0.00048 0.00000 0.00255 0.00256 2.11564 A49 2.08708 0.00281 0.00000 0.01484 0.01485 2.10193 A50 2.08297 -0.00329 0.00000 -0.01737 -0.01740 2.06557 A51 2.10549 0.00162 0.00000 0.00855 0.00853 2.11402 A52 2.10007 -0.00143 0.00000 -0.00757 -0.00756 2.09250 A53 2.07762 -0.00019 0.00000 -0.00098 -0.00097 2.07665 A54 2.07874 0.00329 0.00000 0.01737 0.01738 2.09612 A55 2.09455 0.00063 0.00000 0.00334 0.00333 2.09788 A56 2.10985 -0.00392 0.00000 -0.02070 -0.02070 2.08915 A57 2.08155 0.00404 0.00000 0.02134 0.02133 2.10288 A58 2.08622 0.00249 0.00000 0.01316 0.01315 2.09937 A59 2.11542 -0.00653 0.00000 -0.03450 -0.03448 2.08094 A60 2.07393 0.00432 0.00000 0.02280 0.02281 2.09674 A61 2.10691 -0.00378 0.00000 -0.01995 -0.01996 2.08695 A62 2.10235 -0.00054 0.00000 -0.00285 -0.00286 2.09949 A63 2.10980 0.00060 0.00000 0.00317 0.00316 2.11295 A64 2.08025 -0.00089 0.00000 -0.00472 -0.00471 2.07554 A65 2.09313 0.00029 0.00000 0.00155 0.00155 2.09469 A66 2.10349 0.00303 0.00000 0.01599 0.01597 2.11946 A67 2.14815 -0.00597 0.00000 -0.03155 -0.03156 2.11659 A68 2.03149 0.00295 0.00000 0.01559 0.01561 2.04710 A69 2.10026 -0.00167 0.00000 -0.00881 -0.00881 2.09145 A70 2.09770 -0.00035 0.00000 -0.00186 -0.00186 2.09584 A71 2.08503 0.00203 0.00000 0.01072 0.01071 2.09574 A72 2.06799 0.00046 0.00000 0.00244 0.00245 2.07044 A73 2.08187 -0.00178 0.00000 -0.00942 -0.00941 2.07246 A74 2.13331 0.00132 0.00000 0.00698 0.00697 2.14027 A75 2.06429 -0.00078 0.00000 -0.00412 -0.00414 2.06015 A76 2.10061 0.00009 0.00000 0.00047 0.00048 2.10109 A77 2.11822 0.00069 0.00000 0.00366 0.00367 2.12189 A78 2.07932 0.00001 0.00000 0.00005 0.00005 2.07937 A79 2.11676 0.00079 0.00000 0.00419 0.00419 2.12095 A80 2.08704 -0.00080 0.00000 -0.00423 -0.00423 2.08281 A81 2.07708 -0.00102 0.00000 -0.00539 -0.00540 2.07168 A82 2.04763 0.00288 0.00000 0.01523 0.01522 2.06285 A83 2.15763 -0.00183 0.00000 -0.00969 -0.00968 2.14795 A84 3.17796 -0.00326 0.00000 -0.01724 -0.01724 3.16071 A85 3.18370 -0.00275 0.00000 -0.01451 -0.01451 3.16919 D1 -0.02269 0.00126 0.00000 0.00667 0.00663 -0.01606 D2 -3.11007 0.00019 0.00000 0.00100 0.00099 -3.10907 D3 0.03145 -0.00142 0.00000 -0.00747 -0.00754 0.02392 D4 -3.10100 -0.00047 0.00000 -0.00250 -0.00254 -3.10355 D5 1.15537 0.00082 0.00000 0.00431 0.00431 1.15968 D6 -0.95164 0.00018 0.00000 0.00096 0.00100 -0.95064 D7 -3.02854 -0.00075 0.00000 -0.00397 -0.00401 -3.03256 D8 0.04874 -0.00244 0.00000 -0.01289 -0.01276 0.03598 D9 3.10498 -0.00242 0.00000 -0.01279 -0.01258 3.09240 D10 -0.06188 0.00293 0.00000 0.01546 0.01563 -0.04625 D11 -3.09236 -0.00055 0.00000 -0.00293 -0.00300 -3.09535 D12 -3.10634 0.00220 0.00000 0.01164 0.01183 -3.09450 D13 0.14637 -0.00128 0.00000 -0.00675 -0.00679 0.13958 D14 -1.38029 -0.00163 0.00000 -0.00862 -0.00861 -1.38891 D15 2.75400 -0.00013 0.00000 -0.00069 -0.00067 2.75333 D16 0.72052 -0.00030 0.00000 -0.00158 -0.00158 0.71895 D17 1.65569 -0.00105 0.00000 -0.00553 -0.00554 1.65015 D18 -0.49321 0.00045 0.00000 0.00240 0.00240 -0.49081 D19 -2.52668 0.00029 0.00000 0.00151 0.00149 -2.52519 D20 -0.02151 0.00086 0.00000 0.00453 0.00464 -0.01687 D21 3.11824 0.00098 0.00000 0.00517 0.00519 3.12344 D22 -0.01370 0.00084 0.00000 0.00446 0.00440 -0.00931 D23 3.12977 0.00072 0.00000 0.00380 0.00383 3.13360 D24 0.04479 -0.00237 0.00000 -0.01254 -0.01240 0.03239 D25 3.06547 0.00194 0.00000 0.01024 0.01014 3.07562 D26 0.00687 -0.00064 0.00000 -0.00335 -0.00336 0.00350 D27 3.09332 0.00037 0.00000 0.00194 0.00196 3.09528 D28 0.01853 -0.00056 0.00000 -0.00297 -0.00296 0.01557 D29 -3.12972 -0.00033 0.00000 -0.00175 -0.00176 -3.13148 D30 1.14112 0.00041 0.00000 0.00217 0.00219 1.14331 D31 -3.04503 0.00234 0.00000 0.01238 0.01239 -3.03264 D32 -0.90855 -0.00000 0.00000 -0.00001 0.00000 -0.90855 D33 -3.01852 -0.00088 0.00000 -0.00465 -0.00464 -3.02316 D34 -0.92149 0.00105 0.00000 0.00556 0.00555 -0.91593 D35 1.21499 -0.00129 0.00000 -0.00682 -0.00683 1.20816 D36 -0.93980 -0.00035 0.00000 -0.00185 -0.00186 -0.94166 D37 1.15724 0.00158 0.00000 0.00835 0.00834 1.16557 D38 -2.98947 -0.00076 0.00000 -0.00403 -0.00405 -2.99352 D39 -0.98174 0.00114 0.00000 0.00604 0.00588 -0.97586 D40 1.18022 -0.00223 0.00000 -0.01179 -0.01160 1.16862 D41 -3.05283 -0.00083 0.00000 -0.00436 -0.00437 -3.05720 D42 -3.09489 0.00080 0.00000 0.00421 0.00404 -3.09086 D43 -0.93294 -0.00258 0.00000 -0.01362 -0.01344 -0.94638 D44 1.11720 -0.00117 0.00000 -0.00619 -0.00621 1.11099 D45 1.04782 0.00371 0.00000 0.01961 0.01944 1.06726 D46 -3.07341 0.00034 0.00000 0.00178 0.00196 -3.07145 D47 -1.02327 0.00174 0.00000 0.00921 0.00919 -1.01408 D48 -0.01327 0.00115 0.00000 0.00608 0.00610 -0.00717 D49 3.11707 0.00176 0.00000 0.00927 0.00927 3.12634 D50 2.08106 0.00033 0.00000 0.00177 0.00175 2.08281 D51 -1.07178 0.00094 0.00000 0.00496 0.00492 -1.06686 D52 -2.07199 -0.00167 0.00000 -0.00882 -0.00879 -2.08078 D53 1.05835 -0.00107 0.00000 -0.00563 -0.00562 1.05273 D54 1.03961 0.00190 0.00000 0.01005 0.00996 1.04958 D55 -3.14047 0.00191 0.00000 0.01009 0.00997 -3.13049 D56 -1.06889 0.00278 0.00000 0.01470 0.01463 -1.05427 D57 -1.06739 -0.00282 0.00000 -0.01487 -0.01481 -1.08221 D58 1.03571 -0.00281 0.00000 -0.01483 -0.01481 1.02091 D59 3.10729 -0.00193 0.00000 -0.01022 -0.01015 3.09713 D60 3.11707 -0.00016 0.00000 -0.00083 -0.00078 3.11629 D61 -1.06301 -0.00015 0.00000 -0.00079 -0.00077 -1.06378 D62 1.00857 0.00072 0.00000 0.00382 0.00388 1.01245 D63 2.19545 -0.00108 0.00000 -0.00570 -0.00550 2.18995 D64 -0.88630 -0.00223 0.00000 -0.01179 -0.01158 -0.89788 D65 -1.96415 0.00173 0.00000 0.00912 0.00889 -1.95526 D66 1.23728 0.00057 0.00000 0.00302 0.00281 1.24009 D67 0.13650 0.00034 0.00000 0.00178 0.00179 0.13829 D68 -2.94526 -0.00082 0.00000 -0.00431 -0.00429 -2.94955 D69 -0.03530 0.00150 0.00000 0.00790 0.00788 -0.02742 D70 3.11348 0.00124 0.00000 0.00654 0.00654 3.12002 D71 3.09617 0.00046 0.00000 0.00243 0.00240 3.09858 D72 -0.03823 0.00020 0.00000 0.00107 0.00106 -0.03716 D73 3.00247 -0.00006 0.00000 -0.00030 -0.00030 3.00217 D74 -0.12817 -0.00028 0.00000 -0.00149 -0.00150 -0.12967 D75 -0.14658 0.00018 0.00000 0.00095 0.00095 -0.14563 D76 3.00597 -0.00005 0.00000 -0.00024 -0.00025 3.00572 D77 -3.13445 -0.00022 0.00000 -0.00117 -0.00117 -3.13561 D78 0.00202 -0.00032 0.00000 -0.00169 -0.00169 0.00033 D79 -0.00379 0.00004 0.00000 0.00022 0.00021 -0.00358 D80 3.13268 -0.00006 0.00000 -0.00031 -0.00032 3.13236 D81 3.12995 0.00029 0.00000 0.00153 0.00153 3.13148 D82 -0.01146 0.00009 0.00000 0.00050 0.00050 -0.01097 D83 -0.00088 0.00005 0.00000 0.00024 0.00024 -0.00063 D84 3.14090 -0.00015 0.00000 -0.00079 -0.00079 3.14011 D85 0.00783 -0.00014 0.00000 -0.00076 -0.00078 0.00706 D86 3.13890 0.00002 0.00000 0.00011 0.00010 3.13901 D87 -3.12870 -0.00004 0.00000 -0.00023 -0.00024 -3.12894 D88 0.00237 0.00012 0.00000 0.00064 0.00064 0.00301 D89 3.13247 0.00028 0.00000 0.00149 0.00148 3.13395 D90 -0.00746 0.00024 0.00000 0.00127 0.00126 -0.00620 D91 0.00150 0.00009 0.00000 0.00045 0.00046 0.00195 D92 -3.13844 0.00005 0.00000 0.00024 0.00024 -3.13820 D93 -3.13703 -0.00020 0.00000 -0.00108 -0.00108 -3.13810 D94 0.00402 -0.00007 0.00000 -0.00038 -0.00039 0.00363 D95 0.00290 -0.00016 0.00000 -0.00086 -0.00085 0.00205 D96 -3.13924 -0.00003 0.00000 -0.00016 -0.00016 -3.13940 D97 0.00127 0.00002 0.00000 0.00009 0.00010 0.00137 D98 -3.14050 0.00021 0.00000 0.00113 0.00114 -3.13936 D99 -3.13977 -0.00011 0.00000 -0.00059 -0.00059 -3.14036 D100 0.00164 0.00008 0.00000 0.00044 0.00045 0.00209 D101 3.12640 0.00043 0.00000 0.00229 0.00234 3.12874 D102 0.00634 -0.00003 0.00000 -0.00014 -0.00009 0.00625 D103 -0.00466 -0.00008 0.00000 -0.00040 -0.00041 -0.00507 D104 -3.12472 -0.00054 0.00000 -0.00283 -0.00284 -3.12756 D105 0.06365 -0.00131 0.00000 -0.00693 -0.00688 0.05676 D106 -3.12359 -0.00048 0.00000 -0.00253 -0.00250 -3.12609 D107 -3.08877 -0.00073 0.00000 -0.00384 -0.00382 -3.09259 D108 0.00718 0.00011 0.00000 0.00056 0.00057 0.00775 D109 -3.14080 -0.00004 0.00000 -0.00020 -0.00020 -3.14100 D110 -0.00509 0.00006 0.00000 0.00030 0.00031 -0.00478 D111 -0.02059 0.00039 0.00000 0.00206 0.00208 -0.01851 D112 3.11512 0.00048 0.00000 0.00256 0.00258 3.11771 D113 -3.13501 0.00001 0.00000 0.00003 0.00004 -3.13497 D114 -0.00488 0.00016 0.00000 0.00086 0.00086 -0.00402 D115 0.01251 -0.00010 0.00000 -0.00051 -0.00051 0.01200 D116 -3.14055 0.00006 0.00000 0.00032 0.00032 -3.14024 D117 -0.00988 0.00013 0.00000 0.00070 0.00070 -0.00918 D118 3.11953 0.00031 0.00000 0.00166 0.00167 3.12121 D119 -3.13989 -0.00002 0.00000 -0.00011 -0.00011 -3.14000 D120 -0.01047 0.00016 0.00000 0.00085 0.00086 -0.00961 D121 3.09682 0.00059 0.00000 0.00314 0.00317 3.09998 D122 0.00015 -0.00013 0.00000 -0.00071 -0.00070 -0.00055 D123 -0.03281 0.00040 0.00000 0.00214 0.00216 -0.03065 D124 -3.12947 -0.00032 0.00000 -0.00171 -0.00171 -3.13118 Item Value Threshold Converged? Maximum Force 0.009467 0.000002 NO RMS Force 0.002492 0.000001 NO Maximum Displacement 0.379943 0.000006 NO RMS Displacement 0.085197 0.000004 NO Predicted change in Energy=-4.701521D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.860674 8.175026 6.703061 2 9 0 -1.867428 10.876598 3.023780 3 9 0 2.335432 9.447010 -0.105270 4 8 0 1.173063 8.319990 4.417678 5 7 0 1.126021 11.222058 5.000943 6 7 0 2.361961 10.940300 5.473656 7 7 0 2.349600 12.898350 4.291175 8 7 0 -0.477348 7.259437 6.484297 9 7 0 3.561917 4.040681 12.103361 10 6 0 3.039151 11.991426 5.021401 11 6 0 1.156919 12.371082 4.276118 12 6 0 0.027303 10.309468 5.194931 13 6 0 0.043725 9.132648 4.195471 14 6 0 -1.265412 8.271540 4.363099 15 6 0 -1.231522 7.059918 3.429576 16 6 0 -1.415152 7.847234 5.790930 17 6 0 -2.131574 7.444332 8.074098 18 6 0 -0.852494 7.027956 7.788347 19 6 0 2.817231 4.558422 11.400778 20 6 0 0.080724 6.386137 8.719835 21 6 0 -0.208574 6.288861 10.080284 22 6 0 0.679166 5.687310 10.961242 23 6 0 1.887547 5.174746 10.494225 24 6 0 2.186907 5.267726 9.135449 25 6 0 1.287781 5.867835 8.262567 26 6 0 0.152865 9.649764 2.774728 27 6 0 1.229788 9.310143 1.958515 28 6 0 1.288366 9.789548 0.659397 29 6 0 0.307838 10.601066 0.119288 30 6 0 -0.773220 10.955697 0.932133 31 6 0 -0.826249 10.477323 2.229038 32 1 0 4.093604 12.103512 5.236796 33 1 0 0.256815 12.800049 3.840911 34 1 0 1.053643 7.904516 5.297523 35 1 0 -2.123473 8.908097 4.098991 36 1 0 -2.679754 7.349813 8.999325 37 1 0 -1.142883 6.694104 10.466963 38 1 0 0.439765 5.621863 12.017923 39 1 0 3.124915 4.868813 8.765593 40 1 0 1.521458 5.937215 7.206606 41 1 0 2.008099 8.660506 2.331444 42 1 0 0.389826 10.954189 -0.901255 43 1 0 -1.565082 11.605218 0.571994 44 1 0 -0.911408 10.879073 5.108064 45 1 0 0.100958 9.923361 6.218429 46 1 0 -0.375049 6.420006 3.649333 47 1 0 -2.146957 6.466215 3.537212 48 1 0 -1.167494 7.386826 2.389975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.671417 0.000000 3 F 8.658570 5.431271 0.000000 4 O 4.638430 4.209962 4.803992 0.000000 5 N 5.298618 3.604060 5.539574 2.960474 0.000000 6 N 6.036067 4.888116 5.775382 3.065060 1.352921 7 N 7.434645 4.845317 5.589336 4.728808 2.193370 8 N 2.562500 5.195320 7.491301 2.849481 4.524764 9 N 9.354450 12.595488 13.408331 9.115307 10.389905 10 C 7.225014 5.413673 5.766458 4.162477 2.062138 11 C 6.295872 3.598404 5.397745 4.053597 1.358890 12 C 3.894960 2.936926 5.844948 2.423821 1.441400 13 C 3.954818 2.840198 4.883351 1.408969 2.487123 14 C 2.833655 2.990405 5.857826 2.439568 3.851150 15 C 3.822736 3.890512 5.560261 2.888972 5.034939 16 C 1.740393 4.127798 7.168775 2.967857 4.297799 17 C 1.716171 6.111950 9.532414 5.005678 5.858961 18 C 2.554683 6.208319 8.850078 4.139280 5.410604 19 C 8.208957 11.490842 12.510777 8.100392 9.392663 20 C 3.989903 7.510298 9.609117 4.841647 6.189421 21 C 4.690084 8.578657 10.963182 6.172480 7.205365 22 C 6.070528 9.819223 11.804501 7.070584 8.146059 23 C 6.776445 10.120202 11.436876 6.879496 8.205245 24 C 6.312447 9.233070 10.142947 5.709778 7.326233 25 C 4.996486 7.904931 9.161264 4.561732 6.271528 26 C 5.166050 2.376706 3.619267 2.346996 2.893989 27 C 6.366404 3.630609 2.345290 2.651623 3.594796 28 C 7.506471 4.090357 1.341043 4.037026 4.574654 29 C 7.698780 3.639200 2.343803 4.942478 4.988547 30 C 6.737448 2.361892 3.607778 4.783722 4.498141 31 C 5.427369 1.369338 4.062852 3.666262 3.471231 32 H 8.120648 6.475852 6.219794 4.849284 3.104696 33 H 6.269089 2.979896 5.579952 4.609024 2.142720 34 H 4.167805 4.747192 5.763023 0.980309 3.331558 35 H 2.803933 2.257572 6.152079 3.363715 4.089883 36 H 2.446740 6.986073 10.603960 6.064399 6.742794 37 H 4.394416 8.568499 11.465133 6.678395 7.451689 38 H 6.757166 10.669113 12.852903 8.098230 9.003951 39 H 7.142294 9.694606 10.013760 5.884277 7.650614 40 H 4.946154 7.306030 8.151364 3.684714 5.740286 41 H 6.561378 4.517754 2.581339 2.272797 3.803397 42 H 8.724399 4.528479 2.586613 5.986946 5.953963 43 H 7.143862 2.575569 4.508942 5.751474 5.196579 44 H 3.695338 2.293080 6.306475 3.372026 2.068872 45 H 3.473156 3.871561 6.723760 2.638733 2.054176 46 H 4.310880 4.741278 5.532315 2.568452 5.209584 47 H 3.667701 4.448958 6.499587 3.903106 5.955916 48 H 4.700089 3.615262 4.768763 3.234283 5.175555 6 7 8 9 10 6 N 0.000000 7 N 2.287438 0.000000 8 N 4.757291 6.678230 0.000000 9 N 9.643528 11.872585 7.632164 0.000000 10 C 1.329657 1.353227 6.074335 10.660290 0.000000 11 C 2.221117 1.304119 5.803085 11.680982 2.059705 12 C 2.434393 3.593348 3.349600 9.975851 3.454031 13 C 3.205555 4.416643 3.003192 10.041939 4.222245 14 C 4.638260 5.872041 2.478887 10.055592 5.727145 15 C 5.669987 6.903193 3.152762 10.359894 6.715082 16 C 4.892270 6.475832 1.306040 8.894260 6.132481 17 C 6.259070 8.008604 2.301764 7.761162 7.532027 18 C 5.567491 7.546201 1.376541 6.857855 6.887447 19 C 8.721606 10.969026 6.505499 1.147274 9.797716 20 C 6.040043 8.195715 2.464087 5.391486 7.338254 21 C 7.033104 9.151141 3.734351 4.833607 8.286088 22 C 7.780701 9.963897 4.883866 3.510851 8.977367 23 C 7.659817 9.916924 5.100802 2.584364 8.817319 24 C 6.754071 9.039906 4.253678 3.493536 7.928421 25 C 5.887427 8.144174 2.866092 4.823057 7.146385 26 C 3.718844 4.204589 4.457772 11.406439 4.342991 27 C 4.036762 4.423858 5.253800 11.667217 4.454700 28 C 5.064971 4.897008 6.591561 13.007030 5.190434 29 C 5.744890 5.181790 7.231621 14.044419 5.781340 30 C 5.518607 4.980870 6.676556 13.834999 5.685862 31 C 4.572371 4.494419 5.346377 12.577306 5.003111 32 H 2.099465 2.137175 6.776055 10.603851 1.082049 33 H 3.249025 2.142930 6.182626 12.486725 3.128709 34 H 3.310393 5.256484 2.041689 8.218278 4.552068 35 H 5.112600 5.997286 3.334290 10.958345 6.083622 36 H 7.123260 8.845753 3.344268 7.716466 8.371041 37 H 7.432848 9.424991 4.077274 5.643899 8.672092 38 H 8.649164 10.784126 5.843266 3.500753 9.812210 39 H 6.948518 9.224695 4.888322 3.466622 8.047232 40 H 5.361009 7.592296 2.503044 5.633695 6.613016 41 H 3.898227 4.681506 5.038514 10.920050 4.403858 42 H 6.673006 5.880631 8.303587 15.065816 6.570590 43 H 6.315859 5.552408 7.417837 14.713286 6.414464 44 H 3.294291 3.921602 3.896689 10.756785 4.105090 45 H 2.588626 4.197768 2.738908 9.012025 3.787182 46 H 5.590388 7.057239 2.958400 9.624525 6.676830 47 H 6.640602 7.884152 3.478808 10.576075 7.721820 48 H 5.881609 6.808922 4.154035 11.309902 6.769240 11 12 13 14 15 11 C 0.000000 12 C 2.523986 0.000000 13 C 3.425370 1.544051 0.000000 14 C 4.762511 2.552686 1.575896 0.000000 15 C 5.884705 3.906493 2.551286 1.529915 0.000000 16 C 5.419909 2.915216 2.515174 1.497050 2.495912 17 C 7.036456 4.599930 4.756689 3.899490 4.746520 18 C 6.702424 4.274128 4.259307 3.667332 4.375337 19 C 10.703040 8.909027 8.973980 8.943385 9.283854 20 C 7.531559 5.274498 5.292879 4.934367 5.492068 21 C 8.517413 6.331476 6.540780 6.142811 6.772951 22 C 9.465302 7.418869 7.619042 7.348137 7.890550 23 C 9.538654 7.609756 7.664135 7.557909 7.949323 24 C 8.667851 6.753572 6.628291 6.611863 6.888730 25 C 7.628966 5.543221 5.361712 5.244278 5.579046 26 C 3.266171 2.511644 1.515860 2.536520 3.008763 27 C 3.840045 3.594303 2.538154 3.617561 3.644939 28 C 4.445478 4.736208 3.805847 4.748004 4.634070 29 C 4.597079 5.091746 4.340654 5.090358 5.085997 30 C 4.112297 4.385190 3.826262 4.383889 4.650199 31 C 3.421961 3.090832 2.536111 3.100413 3.644748 32 H 3.101389 4.444677 5.129514 6.645782 7.553863 33 H 1.087936 2.844124 3.690657 4.805961 5.944194 34 H 4.583028 2.616809 1.934622 2.527029 3.069943 35 H 4.773323 2.791193 2.180935 1.100557 2.158578 36 H 7.889353 5.528212 5.802832 4.934018 5.762250 37 H 8.708831 6.498808 6.832726 6.305590 7.047446 38 H 10.295718 8.288364 8.583310 8.277968 8.866843 39 H 8.961721 7.207326 6.968504 7.087699 7.228594 40 H 7.079216 5.039438 4.632648 4.615328 4.806800 41 H 4.274885 3.852555 2.748869 3.872311 3.776628 42 H 5.422289 6.140894 5.423506 6.135947 6.045677 43 H 4.660084 5.058281 4.672413 5.057241 5.379292 44 H 2.682574 1.101442 2.189772 2.734871 4.183985 45 H 3.298327 1.096381 2.172755 2.835090 4.213373 46 H 6.176981 4.204601 2.798583 2.174945 1.091479 47 H 6.806544 4.716569 3.513155 2.172189 1.096399 48 H 5.814056 4.223405 2.788326 2.164607 1.091667 16 17 18 19 20 16 C 0.000000 17 C 2.426613 0.000000 18 C 2.231026 1.375162 0.000000 19 C 7.758849 6.624646 5.710966 0.000000 20 C 3.598741 2.535945 1.466457 4.244581 0.000000 21 C 4.720478 3.009622 2.492763 3.727414 1.394266 22 C 5.981937 4.395792 3.769692 2.457417 2.422890 23 C 6.338059 5.211657 4.273638 1.437361 2.807229 24 C 5.551082 4.951097 3.761788 2.456040 2.420658 25 C 4.163275 3.769994 2.480230 3.728558 1.390942 26 C 3.847761 6.177857 5.746390 10.364813 6.782386 27 C 4.880903 7.223598 6.597819 10.689020 7.455576 28 C 6.116717 8.495518 7.939245 12.044890 8.832456 29 C 6.536039 8.899141 8.539787 13.041572 9.580533 30 C 5.803665 8.073566 7.901968 12.783152 9.069642 31 C 4.466681 6.713243 6.542533 11.507786 7.725985 32 H 6.983507 8.277143 7.532302 9.826097 7.805328 33 H 5.579286 7.232426 7.080246 11.473087 8.060594 34 H 2.518270 4.250500 3.256673 7.180272 3.868368 35 H 2.118916 4.236053 4.331474 9.830885 5.707098 36 H 3.484315 1.079574 2.215613 6.616319 2.937180 37 H 4.823808 2.695580 2.714915 4.595177 2.155114 38 H 6.867928 5.048458 4.640727 2.676587 3.404469 39 H 6.191270 5.894246 4.629977 2.671181 3.401685 40 H 3.778358 4.045811 2.676525 4.601214 2.137079 41 H 4.934379 7.182899 6.373852 9.986721 7.049756 42 H 7.595818 9.961602 9.616021 14.076155 10.654953 43 H 6.432901 8.597410 8.575247 13.642747 9.815029 44 H 3.148350 4.699320 4.692386 9.667037 5.849417 45 H 2.606080 3.817499 3.428861 7.938353 4.332366 46 H 2.775829 4.869616 4.210581 8.587260 5.091057 47 H 2.742625 4.641151 4.479211 9.493076 5.641680 48 H 3.440901 5.765588 5.419449 10.250486 6.528901 21 22 23 24 25 21 C 0.000000 22 C 1.387816 0.000000 23 C 2.409631 1.393201 0.000000 24 C 2.770155 2.404756 1.394465 0.000000 25 C 2.391743 2.772336 2.412548 1.389418 0.000000 26 C 8.049686 9.110271 9.089859 7.987388 6.760725 27 C 8.784086 9.719938 9.507497 8.292503 7.182891 28 C 10.161139 11.105291 10.880224 9.648716 8.555001 29 C 10.866611 11.909276 11.814387 10.642678 9.469782 30 C 10.285273 11.421399 11.486195 10.412001 9.158020 31 C 8.920022 10.072829 10.187999 9.160651 7.881623 32 H 8.705072 9.251774 8.973018 8.097096 7.477407 33 H 9.030057 10.073160 10.250420 9.407087 8.286708 34 H 5.203685 6.093763 5.928976 4.792351 3.604772 35 H 6.804638 8.082001 8.421710 7.562909 6.181846 36 H 2.898417 4.230293 5.275024 5.295093 4.298885 37 H 1.089347 2.139582 3.390088 3.859403 3.383816 38 H 2.149343 1.085436 2.148870 3.389185 3.857763 39 H 3.854490 3.387107 2.147753 1.084335 2.150846 40 H 3.372638 3.856060 3.394675 2.147434 1.083730 41 H 8.401360 9.223847 8.876713 7.605091 6.595156 42 H 11.946446 12.982395 12.864762 11.674794 10.519171 43 H 10.977766 12.165310 12.317560 11.294866 10.010061 44 H 6.803454 7.983985 8.329719 7.570113 6.316631 45 H 5.312186 6.385353 6.635034 5.876660 4.694076 46 H 6.434441 7.423761 7.315911 6.163509 4.934757 47 H 6.826461 7.981847 8.145252 7.180461 5.872348 48 H 7.827254 8.931132 8.938984 7.825856 6.543932 26 27 28 29 30 26 C 0.000000 27 C 1.393310 0.000000 28 C 2.404897 1.385990 0.000000 29 C 2.824952 2.428833 1.382648 0.000000 30 C 2.440953 2.788073 2.384204 1.398273 0.000000 31 C 1.393304 2.379660 2.721839 2.398440 1.383335 32 H 5.254720 5.172184 5.846057 6.540509 6.597998 33 H 3.327439 4.082835 4.499917 4.323033 3.594940 34 H 3.197153 3.627091 5.012051 5.885722 5.630609 35 H 2.735956 3.998455 4.924268 4.961397 4.005601 36 H 7.215200 8.288572 9.552628 9.917228 9.039738 37 H 8.341784 9.212324 10.567928 11.155417 10.450397 38 H 10.086771 10.743335 12.128720 12.899123 12.361871 39 H 8.220769 8.345851 9.659036 10.749570 10.658739 40 H 5.941179 6.245332 7.600050 8.570558 8.355820 41 H 2.148727 1.080219 2.142078 3.398573 3.868037 42 H 3.907752 3.403926 2.144620 1.083017 2.171173 43 H 3.409865 3.873127 3.383262 2.172807 1.085644 44 H 2.844000 4.118971 5.081015 5.143125 4.178919 45 H 3.454943 4.449401 5.686008 6.140163 5.456632 46 H 3.387472 3.713120 4.802134 5.514420 5.302284 47 H 4.000693 4.688563 5.579230 5.899595 5.369268 48 H 2.648069 3.103590 3.846976 4.202852 3.875255 31 32 33 34 35 31 C 0.000000 32 H 5.991332 0.000000 33 H 3.027577 4.141812 0.000000 34 H 4.423678 5.184267 5.169419 0.000000 35 H 2.764414 7.082184 4.569428 3.540864 0.000000 36 H 7.684633 9.090251 8.058396 5.286709 5.172134 37 H 9.070634 9.167178 9.118458 5.745689 6.812810 38 H 11.000025 10.067075 10.882249 7.123983 8.948687 39 H 9.475950 8.107506 9.766422 5.053036 8.101763 40 H 7.134458 6.965580 7.747626 2.780957 5.636394 41 H 3.368210 4.964342 4.741445 3.206263 4.500601 42 H 3.391899 7.260482 5.090485 6.940173 5.958660 43 H 2.136309 7.350470 3.928455 6.548552 4.475039 44 H 2.908169 5.154219 2.580809 3.570057 2.524297 45 H 4.133017 4.653803 3.735266 2.414832 3.235873 46 H 4.322342 7.402104 6.414118 2.638458 3.074048 47 H 4.420924 8.579762 6.781431 3.925716 2.505780 48 H 3.113442 7.617787 5.782462 3.695306 2.479697 36 37 38 39 40 36 H 0.000000 37 H 2.223935 0.000000 38 H 4.672167 2.461697 0.000000 39 H 6.316975 4.943728 4.284246 0.000000 40 H 4.781157 4.278028 4.941485 2.478507 0.000000 41 H 8.255575 8.943270 10.272336 7.551323 5.605384 42 H 10.974304 12.236581 13.976457 11.745658 9.601460 43 H 9.506360 11.054759 13.070166 11.597857 9.255867 44 H 5.542981 6.803333 8.786926 8.111267 5.894461 45 H 4.699883 5.479533 7.228541 6.417228 4.345535 46 H 5.899035 6.866205 8.445960 6.389997 4.060052 47 H 5.558713 7.005822 8.906543 7.594755 5.215512 48 H 6.780251 8.106676 9.919464 8.087872 5.703663 41 42 43 44 45 41 H 0.000000 42 H 4.281371 0.000000 43 H 4.953243 2.532976 0.000000 44 H 4.599476 6.149046 4.640098 0.000000 45 H 4.510060 7.199719 6.122627 1.780781 0.000000 46 H 3.526481 6.469289 6.145943 4.722166 4.370393 47 H 4.851111 6.802733 5.961581 4.844323 4.918730 48 H 3.421999 5.097403 4.610636 4.432761 4.764456 46 47 48 46 H 0.000000 47 H 1.776053 0.000000 48 H 1.774456 1.767208 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2410691 0.0703146 0.0649537 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2815040862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.060721 0.014514 -0.019708 Rot= 0.999999 -0.000525 -0.000422 0.001570 Ang= -0.20 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39726963. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2794 1554. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1322 25. Error on total polarization charges = 0.00827 SCF Done: E(RM06L) = -1795.28137809 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000509353 -0.002726191 0.002715993 2 9 0.003243414 -0.001307557 -0.005667297 3 9 0.003972796 -0.001553968 -0.002466579 4 8 0.001264015 -0.001638579 0.006506245 5 7 -0.006484320 0.002108107 -0.006456072 6 7 0.001800828 0.010148804 -0.002299151 7 7 0.012936470 0.004524807 -0.002082273 8 7 0.005254774 -0.000880611 -0.002366543 9 7 0.033860899 -0.022529128 0.032737610 10 6 0.015501972 -0.004669782 0.005105240 11 6 -0.024856529 -0.006793533 0.005678450 12 6 -0.006537409 0.001368510 0.003258443 13 6 -0.001067238 -0.005633598 -0.000150420 14 6 0.001798458 0.003080279 -0.002920548 15 6 -0.004891127 -0.000250537 0.001614868 16 6 -0.000293039 0.001783472 0.000985573 17 6 -0.001039081 0.001280711 0.001089543 18 6 -0.003333145 0.000066384 -0.001220853 19 6 -0.038871398 0.024825184 -0.038286659 20 6 -0.006364831 0.004084220 -0.003731613 21 6 -0.003633934 -0.000821670 0.010446159 22 6 -0.009324722 0.004371047 0.003844580 23 6 0.008432309 -0.004547404 0.006524422 24 6 0.001613189 0.000803791 -0.008346675 25 6 0.010308416 -0.004550878 -0.002461707 26 6 -0.002760768 -0.001322508 0.001172798 27 6 -0.000759688 -0.000956869 0.000186130 28 6 -0.001312684 0.000131679 0.001482091 29 6 -0.006798763 0.003322181 0.003489857 30 6 0.001842469 0.000769128 -0.003691325 31 6 -0.002116543 0.003824383 0.002079627 32 1 0.000055103 -0.000334359 0.000193680 33 1 0.003122937 -0.002638073 0.000055650 34 1 -0.000167525 0.002511301 -0.006370460 35 1 0.003151324 -0.002826562 0.001388341 36 1 -0.000501346 0.000478255 0.000721444 37 1 0.002461573 -0.000941006 -0.000033602 38 1 -0.000387193 0.000254898 -0.000426633 39 1 0.000255681 0.000049518 -0.000764654 40 1 0.000918633 -0.000431336 -0.000678738 41 1 0.001325890 -0.000585430 0.001489314 42 1 -0.000260469 0.000246140 -0.000346157 43 1 0.000858820 -0.000774936 -0.000020475 44 1 0.005510567 -0.002993378 0.000565890 45 1 -0.000687985 0.000226746 -0.002012490 46 1 0.000520925 0.000581533 0.000279830 47 1 0.002199429 0.001075360 0.000196097 48 1 0.000748200 -0.000208548 -0.001006951 ------------------------------------------------------------------- Cartesian Forces: Max 0.038871398 RMS 0.007884082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052192621 RMS 0.004189696 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 22 ITU= 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 ITU= 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00807118 RMS(Int)= 0.00001387 Iteration 2 RMS(Cart)= 0.00002441 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28887 0.00252 0.00000 0.00242 0.00242 3.29128 R2 3.24309 -0.00240 0.00000 -0.00230 -0.00230 3.24079 R3 2.58767 -0.00614 0.00000 -0.00588 -0.00588 2.58179 R4 2.53420 0.00491 0.00000 0.00470 0.00470 2.53890 R5 2.66257 0.00040 0.00000 0.00038 0.00038 2.66295 R6 1.85252 -0.00676 0.00000 -0.00648 -0.00648 1.84604 R7 2.55665 0.00790 0.00000 0.00757 0.00757 2.56422 R8 2.56793 -0.00670 0.00000 -0.00642 -0.00642 2.56151 R9 2.72385 0.00305 0.00000 0.00292 0.00292 2.72677 R10 2.51269 -0.00169 0.00000 -0.00162 -0.00161 2.51107 R11 2.55723 0.00480 0.00000 0.00460 0.00460 2.56183 R12 2.46443 0.02123 0.00000 0.02034 0.02033 2.48476 R13 2.46806 0.00012 0.00000 0.00012 0.00012 2.46817 R14 2.60128 0.00148 0.00000 0.00142 0.00142 2.60270 R15 2.16803 0.05219 0.00000 0.05000 0.05000 2.21803 R16 2.04478 0.00006 0.00000 0.00006 0.00006 2.04483 R17 2.05590 -0.00365 0.00000 -0.00349 -0.00349 2.05241 R18 2.91783 0.00201 0.00000 0.00193 0.00193 2.91976 R19 2.08142 -0.00629 0.00000 -0.00603 -0.00603 2.07540 R20 2.07186 -0.00201 0.00000 -0.00192 -0.00192 2.06994 R21 2.97801 -0.00302 0.00000 -0.00289 -0.00289 2.97512 R22 2.86456 0.00256 0.00000 0.00246 0.00246 2.86702 R23 2.89112 -0.00164 0.00000 -0.00157 -0.00157 2.88955 R24 2.82901 0.00067 0.00000 0.00065 0.00065 2.82966 R25 2.07975 -0.00442 0.00000 -0.00424 -0.00424 2.07551 R26 2.06260 0.00012 0.00000 0.00012 0.00012 2.06272 R27 2.07189 -0.00240 0.00000 -0.00230 -0.00230 2.06960 R28 2.06295 0.00094 0.00000 0.00090 0.00090 2.06385 R29 2.59868 0.00042 0.00000 0.00041 0.00041 2.59908 R30 2.04010 0.00083 0.00000 0.00080 0.00080 2.04090 R31 2.77120 -0.00148 0.00000 -0.00142 -0.00142 2.76979 R32 2.71622 -0.00772 0.00000 -0.00740 -0.00740 2.70882 R33 2.63478 0.00879 0.00000 0.00842 0.00842 2.64320 R34 2.62850 0.01102 0.00000 0.01055 0.01055 2.63905 R35 2.62259 -0.00355 0.00000 -0.00340 -0.00340 2.61919 R36 2.05857 -0.00247 0.00000 -0.00237 -0.00237 2.05620 R37 2.63277 0.00940 0.00000 0.00900 0.00900 2.64177 R38 2.05118 -0.00035 0.00000 -0.00034 -0.00034 2.05084 R39 2.63516 0.00720 0.00000 0.00690 0.00690 2.64205 R40 2.62562 -0.00368 0.00000 -0.00352 -0.00352 2.62210 R41 2.04910 0.00046 0.00000 0.00044 0.00044 2.04954 R42 2.04795 0.00083 0.00000 0.00080 0.00080 2.04875 R43 2.63297 0.00047 0.00000 0.00045 0.00045 2.63342 R44 2.63296 0.00402 0.00000 0.00385 0.00385 2.63682 R45 2.61914 0.00171 0.00000 0.00164 0.00164 2.62078 R46 2.04132 0.00182 0.00000 0.00175 0.00175 2.04306 R47 2.61283 0.00347 0.00000 0.00333 0.00333 2.61615 R48 2.64235 -0.00581 0.00000 -0.00557 -0.00557 2.63679 R49 2.04661 0.00039 0.00000 0.00037 0.00037 2.04698 R50 2.61412 0.00042 0.00000 0.00040 0.00040 2.61453 R51 2.05157 -0.00109 0.00000 -0.00104 -0.00104 2.05053 A1 1.55644 0.00116 0.00000 0.00111 0.00111 1.55755 A2 1.86330 -0.00123 0.00000 -0.00118 -0.00118 1.86212 A3 1.91951 -0.00297 0.00000 -0.00285 -0.00284 1.91667 A4 2.11469 0.00303 0.00000 0.00290 0.00290 2.11759 A5 2.24524 -0.00004 0.00000 -0.00004 -0.00004 2.24521 A6 1.75360 0.01107 0.00000 0.01060 0.01061 1.76421 A7 1.77346 0.00335 0.00000 0.00321 0.00320 1.77667 A8 1.96376 -0.00308 0.00000 -0.00295 -0.00295 1.96081 A9 2.04185 -0.00904 0.00000 -0.00866 -0.00866 2.03319 A10 2.10655 0.00412 0.00000 0.00395 0.00395 2.11050 A11 2.13478 0.00491 0.00000 0.00471 0.00471 2.13949 A12 1.93532 -0.00232 0.00000 -0.00222 -0.00222 1.93310 A13 2.12699 0.00086 0.00000 0.00082 0.00082 2.12782 A14 2.21662 0.00171 0.00000 0.00164 0.00164 2.21826 A15 1.96852 0.00013 0.00000 0.00013 0.00013 1.96865 A16 1.88768 -0.00058 0.00000 -0.00056 -0.00056 1.88712 A17 1.87276 0.00077 0.00000 0.00074 0.00074 1.87350 A18 1.93068 0.00011 0.00000 0.00010 0.00010 1.93078 A19 1.91256 -0.00038 0.00000 -0.00037 -0.00037 1.91219 A20 1.88914 -0.00003 0.00000 -0.00003 -0.00003 1.88911 A21 1.92414 -0.00029 0.00000 -0.00028 -0.00028 1.92386 A22 1.91125 0.00065 0.00000 0.00062 0.00062 1.91187 A23 1.86175 -0.00063 0.00000 -0.00060 -0.00060 1.86115 A24 1.91641 -0.00110 0.00000 -0.00105 -0.00105 1.91536 A25 1.92564 0.00047 0.00000 0.00045 0.00045 1.92610 A26 1.92401 0.00092 0.00000 0.00088 0.00088 1.92489 A27 1.92777 0.00110 0.00000 0.00105 0.00105 1.92882 A28 1.91709 -0.00023 0.00000 -0.00022 -0.00022 1.91687 A29 1.88190 -0.00001 0.00000 -0.00001 -0.00001 1.88189 A30 1.93877 -0.00083 0.00000 -0.00079 -0.00079 1.93797 A31 1.90594 -0.00017 0.00000 -0.00016 -0.00016 1.90578 A32 1.89107 0.00014 0.00000 0.00013 0.00013 1.89121 A33 1.93782 -0.00135 0.00000 -0.00129 -0.00129 1.93652 A34 1.92884 0.00009 0.00000 0.00008 0.00008 1.92893 A35 1.92327 0.00098 0.00000 0.00094 0.00094 1.92421 A36 1.89435 0.00041 0.00000 0.00040 0.00039 1.89474 A37 1.89788 -0.00019 0.00000 -0.00018 -0.00018 1.89769 A38 1.88033 0.00009 0.00000 0.00009 0.00009 1.88042 A39 1.98550 0.00038 0.00000 0.00036 0.00036 1.98587 A40 2.12888 0.00173 0.00000 0.00166 0.00166 2.13053 A41 2.16770 -0.00208 0.00000 -0.00199 -0.00199 2.16571 A42 1.93699 -0.00191 0.00000 -0.00183 -0.00183 1.93516 A43 2.10160 0.00064 0.00000 0.00061 0.00061 2.10221 A44 2.24449 0.00127 0.00000 0.00121 0.00121 2.24570 A45 1.98168 0.00348 0.00000 0.00334 0.00334 1.98502 A46 2.09661 -0.00291 0.00000 -0.00279 -0.00279 2.09382 A47 2.20488 -0.00057 0.00000 -0.00055 -0.00055 2.20433 A48 2.11564 -0.00004 0.00000 -0.00003 -0.00003 2.11560 A49 2.10193 -0.00174 0.00000 -0.00167 -0.00167 2.10026 A50 2.06557 0.00178 0.00000 0.00170 0.00170 2.06728 A51 2.11402 -0.00122 0.00000 -0.00117 -0.00117 2.11285 A52 2.09250 0.00150 0.00000 0.00144 0.00144 2.09395 A53 2.07665 -0.00028 0.00000 -0.00027 -0.00027 2.07637 A54 2.09612 -0.00118 0.00000 -0.00113 -0.00113 2.09499 A55 2.09788 0.00005 0.00000 0.00004 0.00004 2.09792 A56 2.08915 0.00114 0.00000 0.00109 0.00109 2.09024 A57 2.10288 -0.00141 0.00000 -0.00135 -0.00135 2.10152 A58 2.09937 -0.00157 0.00000 -0.00151 -0.00151 2.09786 A59 2.08094 0.00299 0.00000 0.00286 0.00286 2.08380 A60 2.09674 -0.00139 0.00000 -0.00134 -0.00134 2.09541 A61 2.08695 0.00137 0.00000 0.00131 0.00131 2.08826 A62 2.09949 0.00002 0.00000 0.00002 0.00002 2.09951 A63 2.11295 -0.00097 0.00000 -0.00093 -0.00093 2.11203 A64 2.07554 0.00139 0.00000 0.00133 0.00133 2.07688 A65 2.09469 -0.00043 0.00000 -0.00041 -0.00041 2.09428 A66 2.11946 -0.00474 0.00000 -0.00454 -0.00454 2.11492 A67 2.11659 0.00684 0.00000 0.00655 0.00655 2.12314 A68 2.04710 -0.00209 0.00000 -0.00200 -0.00200 2.04510 A69 2.09145 0.00006 0.00000 0.00006 0.00006 2.09151 A70 2.09584 -0.00076 0.00000 -0.00073 -0.00073 2.09511 A71 2.09574 0.00071 0.00000 0.00068 0.00068 2.09642 A72 2.07044 -0.00040 0.00000 -0.00038 -0.00038 2.07006 A73 2.07246 0.00079 0.00000 0.00075 0.00075 2.07321 A74 2.14027 -0.00039 0.00000 -0.00037 -0.00037 2.13990 A75 2.06015 0.00089 0.00000 0.00085 0.00085 2.06100 A76 2.10109 -0.00013 0.00000 -0.00012 -0.00012 2.10097 A77 2.12189 -0.00076 0.00000 -0.00073 -0.00073 2.12117 A78 2.07937 0.00017 0.00000 0.00016 0.00016 2.07953 A79 2.12095 -0.00045 0.00000 -0.00043 -0.00043 2.12051 A80 2.08281 0.00029 0.00000 0.00027 0.00028 2.08309 A81 2.07168 0.00242 0.00000 0.00232 0.00232 2.07400 A82 2.06285 -0.00377 0.00000 -0.00361 -0.00361 2.05924 A83 2.14795 0.00136 0.00000 0.00131 0.00131 2.14926 A84 3.16071 -0.00166 0.00000 -0.00159 -0.00159 3.15912 A85 3.16919 -0.00177 0.00000 -0.00169 -0.00169 3.16750 D1 -0.01606 0.00062 0.00000 0.00059 0.00059 -0.01546 D2 -3.10907 -0.00000 0.00000 -0.00000 -0.00000 -3.10908 D3 0.02392 -0.00091 0.00000 -0.00087 -0.00087 0.02305 D4 -3.10355 -0.00031 0.00000 -0.00030 -0.00030 -3.10385 D5 1.15968 0.00013 0.00000 0.00012 0.00012 1.15980 D6 -0.95064 0.00125 0.00000 0.00120 0.00120 -0.94944 D7 -3.03256 0.00016 0.00000 0.00016 0.00016 -3.03240 D8 0.03598 -0.00149 0.00000 -0.00143 -0.00144 0.03455 D9 3.09240 -0.00130 0.00000 -0.00124 -0.00125 3.09115 D10 -0.04625 0.00232 0.00000 0.00222 0.00221 -0.04403 D11 -3.09535 -0.00050 0.00000 -0.00048 -0.00049 -3.09584 D12 -3.09450 0.00193 0.00000 0.00185 0.00184 -3.09266 D13 0.13958 -0.00089 0.00000 -0.00085 -0.00086 0.13872 D14 -1.38891 -0.00031 0.00000 -0.00029 -0.00029 -1.38920 D15 2.75333 -0.00011 0.00000 -0.00011 -0.00011 2.75322 D16 0.71895 -0.00018 0.00000 -0.00017 -0.00017 0.71877 D17 1.65015 -0.00018 0.00000 -0.00017 -0.00017 1.64997 D18 -0.49081 0.00001 0.00000 0.00001 0.00001 -0.49080 D19 -2.52519 -0.00005 0.00000 -0.00005 -0.00005 -2.52524 D20 -0.01687 0.00084 0.00000 0.00081 0.00081 -0.01606 D21 3.12344 0.00065 0.00000 0.00062 0.00062 3.12405 D22 -0.00931 0.00040 0.00000 0.00039 0.00039 -0.00892 D23 3.13360 0.00061 0.00000 0.00058 0.00058 3.13418 D24 0.03239 -0.00138 0.00000 -0.00132 -0.00133 0.03107 D25 3.07562 0.00155 0.00000 0.00148 0.00147 3.07709 D26 0.00350 -0.00020 0.00000 -0.00019 -0.00019 0.00331 D27 3.09528 0.00056 0.00000 0.00053 0.00053 3.09581 D28 0.01557 -0.00048 0.00000 -0.00046 -0.00046 0.01510 D29 -3.13148 -0.00037 0.00000 -0.00035 -0.00035 -3.13183 D30 1.14331 0.00041 0.00000 0.00039 0.00039 1.14370 D31 -3.03264 0.00032 0.00000 0.00031 0.00031 -3.03233 D32 -0.90855 0.00106 0.00000 0.00102 0.00102 -0.90753 D33 -3.02316 -0.00018 0.00000 -0.00017 -0.00017 -3.02333 D34 -0.91593 -0.00026 0.00000 -0.00025 -0.00025 -0.91618 D35 1.20816 0.00048 0.00000 0.00046 0.00046 1.20862 D36 -0.94166 -0.00039 0.00000 -0.00038 -0.00038 -0.94203 D37 1.16557 -0.00048 0.00000 -0.00046 -0.00046 1.16512 D38 -2.99352 0.00026 0.00000 0.00025 0.00025 -2.99327 D39 -0.97586 0.00002 0.00000 0.00002 0.00002 -0.97584 D40 1.16862 -0.00044 0.00000 -0.00043 -0.00043 1.16819 D41 -3.05720 -0.00041 0.00000 -0.00039 -0.00039 -3.05759 D42 -3.09086 0.00066 0.00000 0.00063 0.00063 -3.09023 D43 -0.94638 0.00020 0.00000 0.00019 0.00019 -0.94619 D44 1.11099 0.00023 0.00000 0.00022 0.00022 1.11121 D45 1.06726 0.00018 0.00000 0.00018 0.00018 1.06744 D46 -3.07145 -0.00028 0.00000 -0.00027 -0.00027 -3.07172 D47 -1.01408 -0.00024 0.00000 -0.00023 -0.00023 -1.01431 D48 -0.00717 0.00037 0.00000 0.00036 0.00036 -0.00681 D49 3.12634 0.00090 0.00000 0.00086 0.00086 3.12721 D50 2.08281 -0.00009 0.00000 -0.00008 -0.00008 2.08273 D51 -1.06686 0.00044 0.00000 0.00042 0.00042 -1.06644 D52 -2.08078 -0.00054 0.00000 -0.00052 -0.00052 -2.08130 D53 1.05273 -0.00001 0.00000 -0.00001 -0.00001 1.05272 D54 1.04958 -0.00032 0.00000 -0.00030 -0.00030 1.04927 D55 -3.13049 -0.00063 0.00000 -0.00061 -0.00061 -3.13110 D56 -1.05427 0.00016 0.00000 0.00015 0.00015 -1.05412 D57 -1.08221 -0.00022 0.00000 -0.00021 -0.00021 -1.08242 D58 1.02091 -0.00053 0.00000 -0.00051 -0.00051 1.02040 D59 3.09713 0.00026 0.00000 0.00024 0.00025 3.09738 D60 3.11629 0.00023 0.00000 0.00022 0.00022 3.11651 D61 -1.06378 -0.00009 0.00000 -0.00008 -0.00008 -1.06386 D62 1.01245 0.00070 0.00000 0.00067 0.00067 1.01312 D63 2.18995 0.00025 0.00000 0.00024 0.00024 2.19019 D64 -0.89788 -0.00052 0.00000 -0.00050 -0.00050 -0.89838 D65 -1.95526 0.00092 0.00000 0.00089 0.00089 -1.95437 D66 1.24009 0.00016 0.00000 0.00015 0.00015 1.24024 D67 0.13829 0.00030 0.00000 0.00029 0.00029 0.13858 D68 -2.94955 -0.00047 0.00000 -0.00045 -0.00045 -2.95000 D69 -0.02742 0.00094 0.00000 0.00090 0.00091 -0.02652 D70 3.12002 0.00083 0.00000 0.00079 0.00079 3.12082 D71 3.09858 0.00028 0.00000 0.00027 0.00027 3.09884 D72 -0.03716 0.00016 0.00000 0.00016 0.00016 -0.03701 D73 3.00217 0.00001 0.00000 0.00001 0.00001 3.00217 D74 -0.12967 -0.00017 0.00000 -0.00017 -0.00017 -0.12983 D75 -0.14563 0.00015 0.00000 0.00014 0.00014 -0.14549 D76 3.00572 -0.00003 0.00000 -0.00003 -0.00003 3.00569 D77 -3.13561 -0.00016 0.00000 -0.00016 -0.00016 -3.13577 D78 0.00033 -0.00027 0.00000 -0.00026 -0.00026 0.00007 D79 -0.00358 -0.00001 0.00000 -0.00001 -0.00001 -0.00359 D80 3.13236 -0.00012 0.00000 -0.00011 -0.00011 3.13225 D81 3.13148 0.00022 0.00000 0.00022 0.00022 3.13169 D82 -0.01097 0.00009 0.00000 0.00009 0.00009 -0.01088 D83 -0.00063 0.00006 0.00000 0.00006 0.00006 -0.00058 D84 3.14011 -0.00007 0.00000 -0.00007 -0.00007 3.14004 D85 0.00706 -0.00013 0.00000 -0.00013 -0.00012 0.00693 D86 3.13901 0.00001 0.00000 0.00001 0.00001 3.13902 D87 -3.12894 -0.00003 0.00000 -0.00003 -0.00003 -3.12897 D88 0.00301 0.00011 0.00000 0.00011 0.00011 0.00312 D89 3.13395 0.00020 0.00000 0.00019 0.00019 3.13414 D90 -0.00620 0.00017 0.00000 0.00016 0.00016 -0.00603 D91 0.00195 0.00006 0.00000 0.00006 0.00006 0.00201 D92 -3.13820 0.00004 0.00000 0.00004 0.00004 -3.13816 D93 -3.13810 -0.00015 0.00000 -0.00014 -0.00014 -3.13824 D94 0.00363 -0.00006 0.00000 -0.00006 -0.00006 0.00357 D95 0.00205 -0.00012 0.00000 -0.00012 -0.00012 0.00193 D96 -3.13940 -0.00004 0.00000 -0.00004 -0.00004 -3.13944 D97 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D98 -3.13936 0.00013 0.00000 0.00012 0.00012 -3.13924 D99 -3.14036 -0.00009 0.00000 -0.00008 -0.00008 -3.14045 D100 0.00209 0.00005 0.00000 0.00004 0.00004 0.00213 D101 3.12874 0.00056 0.00000 0.00054 0.00053 3.12928 D102 0.00625 0.00010 0.00000 0.00009 0.00009 0.00635 D103 -0.00507 0.00001 0.00000 0.00001 0.00001 -0.00506 D104 -3.12756 -0.00045 0.00000 -0.00043 -0.00043 -3.12800 D105 0.05676 -0.00095 0.00000 -0.00091 -0.00091 0.05586 D106 -3.12609 -0.00046 0.00000 -0.00044 -0.00044 -3.12652 D107 -3.09259 -0.00045 0.00000 -0.00043 -0.00043 -3.09302 D108 0.00775 0.00004 0.00000 0.00004 0.00004 0.00778 D109 -3.14100 -0.00006 0.00000 -0.00006 -0.00006 -3.14107 D110 -0.00478 0.00004 0.00000 0.00004 0.00004 -0.00475 D111 -0.01851 0.00038 0.00000 0.00037 0.00037 -0.01815 D112 3.11771 0.00049 0.00000 0.00047 0.00047 3.11817 D113 -3.13497 0.00001 0.00000 0.00001 0.00001 -3.13496 D114 -0.00402 0.00015 0.00000 0.00015 0.00015 -0.00388 D115 0.01200 -0.00009 0.00000 -0.00008 -0.00008 0.01191 D116 -3.14024 0.00005 0.00000 0.00005 0.00005 -3.14019 D117 -0.00918 0.00012 0.00000 0.00012 0.00012 -0.00906 D118 3.12121 0.00029 0.00000 0.00028 0.00028 3.12148 D119 -3.14000 -0.00002 0.00000 -0.00002 -0.00002 -3.14002 D120 -0.00961 0.00014 0.00000 0.00014 0.00014 -0.00947 D121 3.09998 0.00052 0.00000 0.00050 0.00050 3.10048 D122 -0.00055 -0.00010 0.00000 -0.00010 -0.00010 -0.00065 D123 -0.03065 0.00037 0.00000 0.00035 0.00035 -0.03030 D124 -3.13118 -0.00026 0.00000 -0.00025 -0.00025 -3.13143 Item Value Threshold Converged? Maximum Force 0.052193 0.000002 NO RMS Force 0.004190 0.000001 NO Maximum Displacement 0.041505 0.000006 NO RMS Displacement 0.008073 0.000004 NO Predicted change in Energy=-1.435766D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.864317 8.175476 6.708612 2 9 0 -1.871125 10.883185 3.002270 3 9 0 2.347136 9.437225 -0.095913 4 8 0 1.168332 8.320946 4.420062 5 7 0 1.119375 11.224886 5.003785 6 7 0 2.360395 10.947073 5.477014 7 7 0 2.352572 12.900755 4.296426 8 7 0 -0.479425 7.261064 6.484761 9 7 0 3.583880 4.030861 12.105025 10 6 0 3.045061 11.993809 5.028359 11 6 0 1.149164 12.371155 4.280912 12 6 0 0.020411 10.310083 5.197443 13 6 0 0.038229 9.132686 4.197110 14 6 0 -1.269538 8.272355 4.365033 15 6 0 -1.236745 7.060169 3.433569 16 6 0 -1.418918 7.848742 5.793466 17 6 0 -2.134468 7.446211 8.078488 18 6 0 -0.855778 7.030249 7.789372 19 6 0 2.820602 4.559663 11.387096 20 6 0 0.078775 6.388407 8.718322 21 6 0 -0.208975 6.290042 10.083585 22 6 0 0.680229 5.688495 10.960224 23 6 0 1.891059 5.175251 10.486114 24 6 0 2.189446 5.268950 9.123429 25 6 0 1.289297 5.868977 8.254518 26 6 0 0.148681 9.649912 2.775122 27 6 0 1.229175 9.306965 1.964630 28 6 0 1.294728 9.783775 0.663964 29 6 0 0.316499 10.596586 0.117159 30 6 0 -0.765942 10.954077 0.921809 31 6 0 -0.826646 10.478974 2.219805 32 1 0 4.099473 12.103110 5.245525 33 1 0 0.250867 12.798676 3.845167 34 1 0 1.048070 7.907239 5.296806 35 1 0 -2.125922 8.907399 4.101181 36 1 0 -2.681615 7.351644 9.004812 37 1 0 -1.141068 6.694212 10.473198 38 1 0 0.443922 5.621837 12.017343 39 1 0 3.126757 4.870347 8.750798 40 1 0 1.520774 5.939115 7.197691 41 1 0 2.005265 8.656746 2.343798 42 1 0 0.403660 10.947541 -0.903911 43 1 0 -1.554382 11.603504 0.555702 44 1 0 -0.915853 10.877530 5.110420 45 1 0 0.093396 9.923800 6.219834 46 1 0 -0.379962 6.421029 3.654674 47 1 0 -2.151180 6.467421 3.542580 48 1 0 -1.172728 7.384854 2.392771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.696284 0.000000 3 F 8.663302 5.429849 0.000000 4 O 4.639060 4.220604 4.798926 0.000000 5 N 5.298597 3.614680 5.541665 2.962431 0.000000 6 N 6.041208 4.902469 5.773849 3.071596 1.356929 7 N 7.440620 4.856444 5.593631 4.732056 2.197650 8 N 2.563975 5.213859 7.485345 2.846302 4.523421 9 N 9.374346 12.632164 13.402284 9.126793 10.404585 10 C 7.233510 5.432072 5.769002 4.169180 2.073672 11 C 6.293287 3.601545 5.403673 4.052644 1.355494 12 C 3.893820 2.953835 5.847662 2.424605 1.442944 13 C 3.955839 2.852634 4.884039 1.409171 2.489357 14 C 2.836382 3.005905 5.859803 2.438975 3.851279 15 C 3.823455 3.899218 5.563438 2.889140 5.036045 16 C 1.741673 4.147663 7.168767 2.966998 4.297077 17 C 1.714954 6.135970 9.532562 5.005769 5.858299 18 C 2.552218 6.228353 8.844768 4.137048 5.408854 19 C 8.202476 11.502371 12.484962 8.088065 9.384350 20 C 3.986770 7.528505 9.598516 4.837032 6.186450 21 C 4.690005 8.602600 10.957219 6.172280 7.205662 22 C 6.068367 9.839880 11.792783 7.066948 8.143932 23 C 6.773808 10.136195 11.417168 6.871296 8.200580 24 C 6.310289 9.245348 10.119074 5.699036 7.320498 25 C 4.996226 7.919384 9.142271 4.553003 6.267527 26 C 5.169570 2.377430 3.622331 2.347694 2.896503 27 C 6.367283 3.629466 2.347902 2.646711 3.595405 28 C 7.511460 4.086441 1.343530 4.032879 4.576199 29 C 7.708865 3.632038 2.347978 4.941571 4.991842 30 C 6.753583 2.356857 3.609411 4.786708 4.504474 31 C 5.441285 1.366226 4.064564 3.671260 3.477632 32 H 8.127810 6.493725 6.221623 4.855692 3.116200 33 H 6.267189 2.980342 5.588006 4.606768 2.138578 34 H 4.167963 4.758451 5.754116 0.976881 3.331326 35 H 2.807068 2.275138 6.156668 3.361209 4.088691 36 H 2.446348 7.011361 10.604772 6.064782 6.742236 37 H 4.397254 8.596234 11.462888 6.679824 7.453260 38 H 6.756341 10.691715 12.841744 8.094976 9.002244 39 H 7.140544 9.704567 9.986415 5.873443 7.645250 40 H 4.946669 7.317811 8.131193 3.675942 5.737047 41 H 6.557137 4.518520 2.584224 2.263646 3.802063 42 H 8.735818 4.520734 2.590562 5.985684 5.957352 43 H 7.164189 2.569997 4.509901 5.755141 5.203631 44 H 3.694837 2.314492 6.310902 3.369947 2.067409 45 H 3.470389 3.890049 6.723449 2.638903 2.055294 46 H 4.310062 4.749740 5.531854 2.567629 5.210101 47 H 3.667394 4.457503 6.503324 3.901884 5.955260 48 H 4.702450 3.619056 4.774434 3.235235 5.178511 6 7 8 9 10 6 N 0.000000 7 N 2.282700 0.000000 8 N 4.760966 6.679455 0.000000 9 N 9.657197 11.881303 7.650623 0.000000 10 C 1.328802 1.355661 6.077992 10.666681 0.000000 11 C 2.219402 1.314879 5.798472 11.692095 2.072557 12 C 2.441196 3.600331 3.347169 9.992078 3.465837 13 C 3.212881 4.423165 3.000714 10.056609 4.232970 14 C 4.644032 5.877625 2.477949 10.072409 5.736287 15 C 5.676540 6.909426 3.150185 10.373490 6.724435 16 C 4.897244 6.479822 1.306102 8.912912 6.139551 17 C 6.263186 8.011839 2.305084 7.783131 7.537338 18 C 5.570662 7.546987 1.377290 6.879808 6.890332 19 C 8.714349 10.957666 6.497741 1.173733 9.785216 20 C 6.040969 8.193533 2.462096 5.414199 7.337249 21 C 7.036341 9.151735 3.737320 4.855499 8.287160 22 C 7.780822 9.960904 4.883394 3.534051 8.974210 23 C 7.656716 9.910027 5.097120 2.606942 8.809742 24 C 6.750307 9.031667 4.248995 3.516707 7.919937 25 C 5.886326 8.138976 2.863271 4.844604 7.141735 26 C 3.724853 4.211827 4.456740 11.420220 4.354303 27 C 4.038125 4.428839 5.247533 11.670883 4.461279 28 C 5.065013 4.901977 6.587363 13.009001 5.195754 29 C 5.747033 5.188551 7.232257 14.053236 5.789401 30 C 5.524846 4.990263 6.683328 13.853382 5.698117 31 C 4.581020 4.503865 5.354003 12.599543 5.017251 32 H 2.101048 2.142123 6.778453 10.605649 1.082078 33 H 3.246762 2.152026 6.177858 12.498353 3.139311 34 H 3.315911 5.257156 2.040103 8.234590 4.556325 35 H 5.116661 6.003492 3.332090 10.974698 6.093000 36 H 7.127015 8.848987 3.347911 7.739209 8.375960 37 H 7.436997 9.427577 4.082490 5.664048 8.675003 38 H 8.649099 10.781379 5.843723 3.521112 9.808866 39 H 6.944896 9.215652 4.884158 3.487770 8.037844 40 H 5.361467 7.587730 2.501322 5.655066 6.609748 41 H 3.897276 4.684548 5.026847 10.916611 4.407271 42 H 6.674205 5.887003 8.304361 15.072713 6.577499 43 H 6.322633 5.562389 7.427386 14.735452 6.427431 44 H 3.297427 3.929202 3.893341 10.772603 4.116024 45 H 2.595796 4.203051 2.736507 9.030265 3.796957 46 H 5.596030 7.061546 2.953801 9.635008 6.683836 47 H 6.645572 7.889224 3.475782 10.589769 7.729776 48 H 5.889390 6.817390 4.152153 11.322654 6.780748 11 12 13 14 15 11 C 0.000000 12 C 2.522326 0.000000 13 C 3.424745 1.545072 0.000000 14 C 4.759975 2.551316 1.574365 0.000000 15 C 5.883632 3.905591 2.550271 1.529083 0.000000 16 C 5.416187 2.912921 2.513989 1.497392 2.494824 17 C 7.032701 4.598444 4.757090 3.901328 4.746600 18 C 6.697339 4.271196 4.257210 3.666077 4.372534 19 C 10.691630 8.900573 8.963818 8.934354 9.272173 20 C 7.525265 5.270630 5.289052 4.931362 5.487302 21 C 8.514428 6.331487 6.541584 6.144607 6.772896 22 C 9.459971 7.416473 7.616714 7.346731 7.887130 23 C 9.530790 7.604989 7.658057 7.553082 7.941944 24 C 8.658722 6.747673 6.620031 6.605100 6.879082 25 C 7.621515 5.538880 5.355327 5.239461 5.571479 26 C 3.267038 2.513945 1.517159 2.537090 3.009938 27 C 3.841982 3.594222 2.536275 3.616064 3.645083 28 C 4.449499 4.738493 3.806024 4.749501 4.636496 29 C 4.602094 5.096963 4.343551 5.095291 5.090912 30 C 4.118169 4.394784 3.832982 4.393294 4.657587 31 C 3.425249 3.100380 2.543665 3.109232 3.650977 32 H 3.115550 4.456008 5.139679 6.654039 7.562385 33 H 1.086087 2.841629 3.688978 4.803070 5.942463 34 H 4.579171 2.615266 1.931537 2.524445 3.067501 35 H 4.770335 2.788559 2.177959 1.098314 2.156062 36 H 7.885784 5.527149 5.803763 4.936519 5.762930 37 H 8.707310 6.500550 6.835655 6.310049 7.049785 38 H 10.290919 8.286739 8.581765 8.277623 8.864233 39 H 8.952813 7.201836 6.960073 7.080678 7.218615 40 H 7.072257 5.035617 4.626048 4.610184 4.798884 41 H 4.275764 3.849216 2.744179 3.867491 3.774559 42 H 5.428153 6.146524 5.426569 6.141497 6.051142 43 H 4.666438 5.069386 4.679872 5.068402 5.387477 44 H 2.680167 1.098253 2.188353 2.732697 4.181752 45 H 3.295999 1.095365 2.172629 2.832869 4.211049 46 H 6.175305 4.202996 2.796820 2.173329 1.091542 47 H 6.803784 4.713856 3.510778 2.170601 1.095183 48 H 5.815450 4.224540 2.788723 2.164913 1.092144 16 17 18 19 20 16 C 0.000000 17 C 2.428038 0.000000 18 C 2.229506 1.375376 0.000000 19 C 7.751146 6.620556 5.706416 0.000000 20 C 3.595893 2.535109 1.465708 4.240787 0.000000 21 C 4.722143 3.010758 2.495932 3.724471 1.398720 22 C 5.980675 4.395052 3.770136 2.457169 2.424406 23 C 6.334386 5.211409 4.273002 1.433446 2.807349 24 C 5.546555 4.952635 3.762349 2.454716 2.423268 25 C 4.160610 3.773701 2.483196 3.724546 1.396527 26 C 3.848633 6.180190 5.745805 10.354510 6.779670 27 C 4.878400 7.221894 6.592274 10.670162 7.446728 28 C 6.117189 8.496984 7.935869 12.025189 8.824950 29 C 6.540854 8.905889 8.541419 13.027910 9.578376 30 C 5.813994 8.086782 7.909989 12.777874 9.074388 31 C 4.476601 6.725490 6.550925 11.505645 7.731963 32 H 6.989458 8.280967 7.533896 9.811116 7.802831 33 H 5.575473 7.229088 7.075038 11.461482 8.054117 34 H 2.517166 4.251923 3.256782 7.172151 3.866931 35 H 2.117649 4.237230 4.328939 9.821174 5.702982 36 H 3.486296 1.079995 2.216816 6.613987 2.937627 37 H 4.828047 2.699441 2.719786 4.591986 2.158963 38 H 6.867745 5.048863 4.642045 2.678438 3.406538 39 H 6.187068 5.896402 4.631425 2.672138 3.405254 40 H 3.776283 4.050671 2.681168 4.598212 2.143256 41 H 4.927282 7.175615 6.362809 9.961531 7.035005 42 H 7.601263 9.969197 9.617927 14.061132 10.652635 43 H 6.445988 8.614633 8.586541 13.640941 9.823075 44 H 3.145343 4.697701 4.688492 9.657805 5.844524 45 H 2.602835 3.815287 3.425933 7.931722 4.329164 46 H 2.773485 4.868204 4.206337 8.573135 5.084490 47 H 2.740574 4.640342 4.475498 9.481275 5.636244 48 H 3.441007 5.766809 5.417519 10.238470 6.524705 21 22 23 24 25 21 C 0.000000 22 C 1.386015 0.000000 23 C 2.411417 1.397966 0.000000 24 C 2.777940 2.414035 1.398114 0.000000 25 C 2.401583 2.779277 2.413171 1.387554 0.000000 26 C 8.051725 9.108856 9.083934 7.978631 6.754276 27 C 8.779950 9.711610 9.493410 8.275027 7.168407 28 C 10.158570 11.097832 10.865943 9.630509 8.540619 29 C 10.869778 11.907716 11.806156 10.630359 9.461142 30 C 10.295707 11.427490 11.486096 10.407764 9.157012 31 C 8.931276 10.080390 10.190547 9.159758 7.883339 32 H 8.704097 9.246421 8.963040 8.086537 7.470980 33 H 9.027271 10.067922 10.242510 9.397601 8.278976 34 H 5.206605 6.093638 5.924803 4.786057 3.600105 35 H 6.805469 8.079746 8.416201 7.555375 6.176240 36 H 2.899086 4.229858 5.276390 5.298955 4.304578 37 H 1.088094 2.136769 3.391342 3.865950 3.392673 38 H 2.147601 1.085258 2.153673 3.397958 3.864530 39 H 3.862507 3.396531 2.152030 1.084569 2.149375 40 H 3.382834 3.863416 3.396222 2.145859 1.084151 41 H 8.390974 9.209182 8.856137 7.581193 6.574258 42 H 11.949589 12.980437 12.855518 11.661174 10.509661 43 H 10.991977 12.175175 12.320981 11.293749 10.012146 44 H 6.802726 7.980837 8.324231 7.563285 6.311389 45 H 5.312645 6.383845 6.631851 5.872982 4.691664 46 H 6.432518 7.418333 7.306030 6.151132 4.924403 47 H 6.825568 7.977784 8.137694 7.171000 5.864928 48 H 7.827903 8.928176 8.931480 7.815563 6.536018 26 27 28 29 30 26 C 0.000000 27 C 1.393548 0.000000 28 C 2.405895 1.386859 0.000000 29 C 2.826503 2.430895 1.384409 0.000000 30 C 2.443798 2.789435 2.383789 1.395328 0.000000 31 C 1.395343 2.380151 2.721060 2.396191 1.383547 32 H 5.265913 5.178930 5.851206 6.548332 6.609619 33 H 3.327185 4.084795 4.505477 4.330306 3.603119 34 H 3.194480 3.618761 5.004543 5.881881 5.631560 35 H 2.735612 3.997646 4.927812 4.969024 4.018313 36 H 7.218147 8.287443 9.554910 9.925156 9.054406 37 H 8.346256 9.210877 10.568801 11.162462 10.464999 38 H 10.086189 10.735633 12.122079 12.898788 12.369617 39 H 8.211083 8.326852 9.638204 10.734388 10.651664 40 H 5.933950 6.229956 7.584331 8.560154 8.352581 41 H 2.149262 1.081143 2.144038 3.401886 3.870320 42 H 3.909493 3.406097 2.146296 1.083213 2.168240 43 H 3.412151 3.873934 3.382390 2.169424 1.085094 44 H 2.844978 4.118715 5.084677 5.150755 4.191992 45 H 3.456026 4.447161 5.685991 6.143700 5.465254 46 H 3.388031 3.711360 4.801769 5.516733 5.307170 47 H 4.000825 4.688255 5.582017 5.905332 5.377491 48 H 2.650057 3.105954 3.851225 4.208495 3.881824 31 32 33 34 35 31 C 0.000000 32 H 6.004952 0.000000 33 H 3.030487 4.154105 0.000000 34 H 4.426773 5.188355 5.164199 0.000000 35 H 2.774444 7.090673 4.566914 3.536110 0.000000 36 H 7.697884 9.093505 8.055530 5.288530 5.174434 37 H 9.085250 9.167770 9.117717 5.749677 6.816945 38 H 11.008990 10.061186 10.877902 7.124161 8.947885 39 H 9.473117 8.096047 9.756759 5.047148 8.093662 40 H 7.134426 6.960996 7.739874 2.776746 5.630051 41 H 3.369809 4.968215 4.742110 3.193469 4.496436 42 H 3.389810 7.267045 5.099391 6.935964 5.967571 43 H 2.136214 7.362753 3.938012 6.550818 4.490664 44 H 2.919325 5.164669 2.579323 3.565721 2.522746 45 H 4.141850 4.663403 3.732125 2.414519 3.232203 46 H 4.327273 7.408252 6.411600 2.635278 3.070795 47 H 4.426814 8.586716 6.778362 3.922447 2.503232 48 H 3.118216 7.628647 5.783213 3.693001 2.478989 36 37 38 39 40 36 H 0.000000 37 H 2.227479 0.000000 38 H 4.672960 2.458976 0.000000 39 H 6.321277 4.950502 4.293326 0.000000 40 H 4.787588 4.287718 4.948669 2.476608 0.000000 41 H 8.248591 8.935217 10.257969 7.526235 5.583952 42 H 10.983269 12.244003 13.975820 11.728638 9.590006 43 H 9.525568 11.073785 13.082155 11.593449 9.255155 44 H 5.542209 6.805164 8.785037 8.104399 5.889124 45 H 4.698167 5.481354 7.227784 6.414394 4.344114 46 H 5.898104 6.866308 8.441073 6.377474 4.049445 47 H 5.558704 7.007513 8.903436 7.585038 5.207897 48 H 6.782104 8.109951 9.917367 8.076685 5.694943 41 42 43 44 45 41 H 0.000000 42 H 4.284915 0.000000 43 H 4.954974 2.528772 0.000000 44 H 4.595543 6.157775 4.656202 0.000000 45 H 4.503813 7.203614 6.133431 1.777353 0.000000 46 H 3.522234 6.471790 6.151499 4.718768 4.367323 47 H 4.848326 6.809550 5.971345 4.840787 4.914506 48 H 3.423412 5.103514 4.617087 4.432876 4.764004 46 47 48 46 H 0.000000 47 H 1.775368 0.000000 48 H 1.774778 1.766667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2402191 0.0703226 0.0649473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.1122223221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.002906 0.000460 -0.000602 Rot= 1.000000 -0.000011 0.000021 -0.000068 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= 39858075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3161. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3579 3339. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3161. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 548 170. Error on total polarization charges = 0.00827 SCF Done: E(RM06L) = -1795.28371064 A.U. after 11 cycles NFock= 11 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 -0.000562013 -0.002348446 0.001761547 2 9 0.001998481 -0.001236434 -0.003573186 3 9 0.002282906 -0.000951412 -0.001375626 4 8 0.001238647 -0.000183928 0.003929973 5 7 -0.001507945 0.001883554 -0.004897698 6 7 0.000108071 0.006101422 -0.000500228 7 7 0.004584544 0.001313232 -0.002256873 8 7 0.003837873 -0.000631601 -0.001536399 9 7 -0.007244604 0.005931383 -0.006125865 10 6 0.007498274 -0.003294302 0.002255427 11 6 -0.012220386 -0.002183891 0.005831829 12 6 -0.003929602 0.000601910 0.002505950 13 6 -0.000827983 -0.004567298 -0.000577722 14 6 0.002206025 0.002552492 -0.002270744 15 6 -0.004091859 -0.000140572 0.001059503 16 6 -0.000493740 0.001778973 0.000955232 17 6 -0.000595088 0.001095205 0.000867993 18 6 -0.002307478 -0.000410219 -0.000783897 19 6 0.003017606 -0.004093655 0.001555229 20 6 -0.003587209 0.002397683 -0.002125004 21 6 -0.002234404 -0.000674291 0.005749285 22 6 -0.005587505 0.002747634 0.002506250 23 6 0.005972590 -0.003173612 0.005069296 24 6 0.001023539 0.000518893 -0.005146564 25 6 0.005680075 -0.002443590 -0.001345340 26 6 -0.003223579 -0.000659473 0.000409940 27 6 -0.000274593 -0.000843888 -0.000792639 28 6 -0.000904927 0.000080246 0.000950351 29 6 -0.003803993 0.001939321 0.002258136 30 6 0.001156998 0.000656807 -0.002397621 31 6 -0.000492832 0.002583884 0.002277579 32 1 -0.000229865 -0.000303824 0.000110664 33 1 0.002572872 -0.001716361 -0.000517633 34 1 -0.000299440 0.001145052 -0.003651888 35 1 0.001963485 -0.001816884 0.000981310 36 1 -0.000243970 0.000458422 0.000447882 37 1 0.001694618 -0.000558478 -0.000054832 38 1 -0.000102827 0.000095338 -0.000318730 39 1 0.000137321 0.000038163 -0.000393451 40 1 0.000529814 -0.000296638 -0.000362932 41 1 0.000857941 -0.000153346 0.001144757 42 1 -0.000124374 0.000137056 -0.000272302 43 1 0.000523033 -0.000572410 0.000021018 44 1 0.003759420 -0.001824451 0.000292375 45 1 -0.000527111 0.000099459 -0.001437030 46 1 0.000459541 0.000518044 0.000191835 47 1 0.001575521 0.000641984 0.000260876 48 1 0.000738132 -0.000237151 -0.000680033 ------------------------------------------------------------------- Cartesian Forces: Max 0.012220386 RMS 0.002683981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011131705 RMS 0.001627852 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 22 ITU= 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 ITU= 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02331010 RMS(Int)= 0.00010625 Iteration 2 RMS(Cart)= 0.00019589 RMS(Int)= 0.00001318 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29128 0.00174 0.00000 0.00781 0.00781 3.29910 R2 3.24079 -0.00165 0.00000 -0.00742 -0.00743 3.23337 R3 2.58179 -0.00394 0.00000 -0.01771 -0.01771 2.56409 R4 2.53890 0.00281 0.00000 0.01264 0.01264 2.55154 R5 2.66295 0.00024 0.00000 0.00110 0.00110 2.66404 R6 1.84604 -0.00373 0.00000 -0.01673 -0.01673 1.82931 R7 2.56422 0.00279 0.00000 0.01253 0.01256 2.57678 R8 2.56151 -0.00434 0.00000 -0.01950 -0.01951 2.54200 R9 2.72677 0.00176 0.00000 0.00789 0.00789 2.73466 R10 2.51107 -0.00169 0.00000 -0.00758 -0.00756 2.50351 R11 2.56183 0.00262 0.00000 0.01175 0.01174 2.57357 R12 2.48476 0.00847 0.00000 0.03806 0.03804 2.52280 R13 2.46817 0.00027 0.00000 0.00122 0.00122 2.46939 R14 2.60270 0.00099 0.00000 0.00444 0.00444 2.60714 R15 2.21803 -0.01113 0.00000 -0.05000 -0.05000 2.16803 R16 2.04483 -0.00023 0.00000 -0.00104 -0.00104 2.04379 R17 2.05241 -0.00260 0.00000 -0.01167 -0.01167 2.04074 R18 2.91976 0.00141 0.00000 0.00633 0.00633 2.92609 R19 2.07540 -0.00417 0.00000 -0.01874 -0.01874 2.05666 R20 2.06994 -0.00141 0.00000 -0.00634 -0.00634 2.06360 R21 2.97512 -0.00250 0.00000 -0.01122 -0.01122 2.96390 R22 2.86702 0.00146 0.00000 0.00654 0.00654 2.87355 R23 2.88955 -0.00116 0.00000 -0.00519 -0.00519 2.88436 R24 2.82966 0.00068 0.00000 0.00304 0.00304 2.83270 R25 2.07551 -0.00282 0.00000 -0.01265 -0.01265 2.06286 R26 2.06272 0.00010 0.00000 0.00043 0.00043 2.06315 R27 2.06960 -0.00164 0.00000 -0.00735 -0.00735 2.06224 R28 2.06385 0.00062 0.00000 0.00279 0.00279 2.06664 R29 2.59908 0.00024 0.00000 0.00109 0.00108 2.60017 R30 2.04090 0.00047 0.00000 0.00210 0.00210 2.04300 R31 2.76979 -0.00131 0.00000 -0.00586 -0.00586 2.76392 R32 2.70882 -0.00640 0.00000 -0.02875 -0.02875 2.68007 R33 2.64320 0.00482 0.00000 0.02165 0.02165 2.66485 R34 2.63905 0.00604 0.00000 0.02712 0.02712 2.66617 R35 2.61919 -0.00221 0.00000 -0.00992 -0.00992 2.60927 R36 2.05620 -0.00168 0.00000 -0.00753 -0.00753 2.04867 R37 2.64177 0.00541 0.00000 0.02430 0.02430 2.66607 R38 2.05084 -0.00030 0.00000 -0.00134 -0.00134 2.04950 R39 2.64205 0.00429 0.00000 0.01925 0.01925 2.66130 R40 2.62210 -0.00228 0.00000 -0.01026 -0.01026 2.61183 R41 2.04954 0.00024 0.00000 0.00107 0.00107 2.05061 R42 2.04875 0.00045 0.00000 0.00201 0.00201 2.05076 R43 2.63342 0.00069 0.00000 0.00309 0.00309 2.63652 R44 2.63682 0.00146 0.00000 0.00655 0.00655 2.64337 R45 2.62078 0.00066 0.00000 0.00296 0.00296 2.62375 R46 2.04306 0.00111 0.00000 0.00499 0.00499 2.04805 R47 2.61615 0.00181 0.00000 0.00812 0.00812 2.62427 R48 2.63679 -0.00336 0.00000 -0.01511 -0.01511 2.62168 R49 2.04698 0.00029 0.00000 0.00131 0.00131 2.04828 R50 2.61453 0.00051 0.00000 0.00230 0.00230 2.61682 R51 2.05053 -0.00073 0.00000 -0.00328 -0.00328 2.04724 A1 1.55755 0.00077 0.00000 0.00348 0.00346 1.56101 A2 1.86212 -0.00079 0.00000 -0.00353 -0.00353 1.85859 A3 1.91667 -0.00097 0.00000 -0.00434 -0.00433 1.91234 A4 2.11759 0.00130 0.00000 0.00583 0.00582 2.12341 A5 2.24521 -0.00032 0.00000 -0.00142 -0.00142 2.24379 A6 1.76421 0.00500 0.00000 0.02246 0.02251 1.78672 A7 1.77667 0.00146 0.00000 0.00658 0.00652 1.78319 A8 1.96081 -0.00217 0.00000 -0.00977 -0.00976 1.95105 A9 2.03319 -0.00446 0.00000 -0.02004 -0.02004 2.01315 A10 2.11050 0.00190 0.00000 0.00854 0.00854 2.11904 A11 2.13949 0.00256 0.00000 0.01150 0.01150 2.15099 A12 1.93310 -0.00095 0.00000 -0.00427 -0.00433 1.92877 A13 2.12782 0.00080 0.00000 0.00360 0.00360 2.13142 A14 2.21826 0.00038 0.00000 0.00172 0.00171 2.21997 A15 1.96865 -0.00001 0.00000 -0.00004 -0.00004 1.96861 A16 1.88712 -0.00057 0.00000 -0.00258 -0.00258 1.88454 A17 1.87350 0.00072 0.00000 0.00323 0.00323 1.87672 A18 1.93078 0.00012 0.00000 0.00056 0.00056 1.93134 A19 1.91219 -0.00024 0.00000 -0.00110 -0.00110 1.91109 A20 1.88911 -0.00000 0.00000 -0.00000 -0.00000 1.88911 A21 1.92386 -0.00026 0.00000 -0.00118 -0.00117 1.92269 A22 1.91187 0.00076 0.00000 0.00341 0.00341 1.91528 A23 1.86115 -0.00037 0.00000 -0.00164 -0.00165 1.85950 A24 1.91536 -0.00095 0.00000 -0.00428 -0.00427 1.91109 A25 1.92610 0.00021 0.00000 0.00096 0.00097 1.92706 A26 1.92489 0.00064 0.00000 0.00288 0.00287 1.92777 A27 1.92882 0.00094 0.00000 0.00422 0.00422 1.93304 A28 1.91687 0.00008 0.00000 0.00036 0.00036 1.91724 A29 1.88189 -0.00012 0.00000 -0.00053 -0.00053 1.88136 A30 1.93797 -0.00089 0.00000 -0.00399 -0.00400 1.93398 A31 1.90578 -0.00007 0.00000 -0.00032 -0.00033 1.90545 A32 1.89121 0.00006 0.00000 0.00029 0.00028 1.89149 A33 1.93652 -0.00116 0.00000 -0.00521 -0.00521 1.93131 A34 1.92893 0.00011 0.00000 0.00047 0.00047 1.92939 A35 1.92421 0.00084 0.00000 0.00377 0.00377 1.92798 A36 1.89474 0.00033 0.00000 0.00147 0.00147 1.89621 A37 1.89769 -0.00022 0.00000 -0.00097 -0.00096 1.89673 A38 1.88042 0.00013 0.00000 0.00057 0.00057 1.88099 A39 1.98587 0.00026 0.00000 0.00119 0.00119 1.98706 A40 2.13053 0.00130 0.00000 0.00586 0.00585 2.13639 A41 2.16571 -0.00154 0.00000 -0.00691 -0.00691 2.15880 A42 1.93516 -0.00126 0.00000 -0.00565 -0.00566 1.92950 A43 2.10221 0.00041 0.00000 0.00183 0.00183 2.10404 A44 2.24570 0.00084 0.00000 0.00379 0.00379 2.24949 A45 1.98502 0.00242 0.00000 0.01087 0.01087 1.99589 A46 2.09382 -0.00200 0.00000 -0.00899 -0.00899 2.08483 A47 2.20433 -0.00042 0.00000 -0.00188 -0.00188 2.20245 A48 2.11560 0.00000 0.00000 0.00002 0.00002 2.11563 A49 2.10026 -0.00122 0.00000 -0.00548 -0.00548 2.09479 A50 2.06728 0.00122 0.00000 0.00546 0.00546 2.07274 A51 2.11285 -0.00068 0.00000 -0.00307 -0.00307 2.10978 A52 2.09395 0.00091 0.00000 0.00407 0.00407 2.09801 A53 2.07637 -0.00022 0.00000 -0.00100 -0.00100 2.07538 A54 2.09499 -0.00085 0.00000 -0.00383 -0.00383 2.09116 A55 2.09792 0.00023 0.00000 0.00103 0.00103 2.09896 A56 2.09024 0.00062 0.00000 0.00280 0.00280 2.09303 A57 2.10152 -0.00097 0.00000 -0.00435 -0.00435 2.09717 A58 2.09786 -0.00088 0.00000 -0.00394 -0.00394 2.09392 A59 2.08380 0.00185 0.00000 0.00830 0.00830 2.09210 A60 2.09541 -0.00095 0.00000 -0.00426 -0.00426 2.09115 A61 2.08826 0.00082 0.00000 0.00370 0.00370 2.09196 A62 2.09951 0.00013 0.00000 0.00056 0.00056 2.10008 A63 2.11203 -0.00058 0.00000 -0.00259 -0.00259 2.10943 A64 2.07688 0.00084 0.00000 0.00378 0.00378 2.08066 A65 2.09428 -0.00026 0.00000 -0.00119 -0.00119 2.09309 A66 2.11492 -0.00292 0.00000 -0.01314 -0.01314 2.10178 A67 2.12314 0.00409 0.00000 0.01837 0.01837 2.14151 A68 2.04510 -0.00116 0.00000 -0.00522 -0.00522 2.03988 A69 2.09151 0.00010 0.00000 0.00044 0.00044 2.09195 A70 2.09511 -0.00067 0.00000 -0.00299 -0.00300 2.09211 A71 2.09642 0.00058 0.00000 0.00258 0.00258 2.09900 A72 2.07006 -0.00025 0.00000 -0.00111 -0.00111 2.06894 A73 2.07321 0.00055 0.00000 0.00249 0.00249 2.07570 A74 2.13990 -0.00031 0.00000 -0.00137 -0.00137 2.13853 A75 2.06100 0.00052 0.00000 0.00234 0.00233 2.06333 A76 2.10097 -0.00011 0.00000 -0.00049 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-0.00209 -0.00209 0.01301 D29 -3.13183 -0.00035 0.00000 -0.00159 -0.00159 -3.13342 D30 1.14370 0.00038 0.00000 0.00170 0.00170 1.14540 D31 -3.03233 0.00054 0.00000 0.00244 0.00245 -3.02989 D32 -0.90753 0.00086 0.00000 0.00385 0.00385 -0.90368 D33 -3.02333 -0.00028 0.00000 -0.00124 -0.00125 -3.02458 D34 -0.91618 -0.00011 0.00000 -0.00050 -0.00050 -0.91669 D35 1.20862 0.00020 0.00000 0.00090 0.00090 1.20952 D36 -0.94203 -0.00035 0.00000 -0.00159 -0.00160 -0.94363 D37 1.16512 -0.00019 0.00000 -0.00085 -0.00085 1.16426 D38 -2.99327 0.00012 0.00000 0.00055 0.00055 -2.99271 D39 -0.97584 0.00001 0.00000 0.00003 0.00002 -0.97582 D40 1.16819 -0.00043 0.00000 -0.00193 -0.00194 1.16626 D41 -3.05759 -0.00038 0.00000 -0.00170 -0.00170 -3.05929 D42 -3.09023 0.00045 0.00000 0.00202 0.00202 -3.08820 D43 -0.94619 0.00001 0.00000 0.00006 0.00006 -0.94613 D44 1.11121 0.00007 0.00000 0.00030 0.00030 1.11151 D45 1.06744 0.00039 0.00000 0.00175 0.00176 1.06919 D46 -3.07172 -0.00005 0.00000 -0.00021 -0.00020 -3.07192 D47 -1.01431 0.00001 0.00000 0.00003 0.00003 -1.01428 D48 -0.00681 0.00041 0.00000 0.00183 0.00182 -0.00498 D49 3.12721 0.00093 0.00000 0.00418 0.00418 3.13139 D50 2.08273 -0.00001 0.00000 -0.00003 -0.00004 2.08270 D51 -1.06644 0.00052 0.00000 0.00232 0.00233 -1.06411 D52 -2.08130 -0.00064 0.00000 -0.00286 -0.00286 -2.08416 D53 1.05272 -0.00011 0.00000 -0.00050 -0.00050 1.05222 D54 1.04927 -0.00019 0.00000 -0.00084 -0.00085 1.04842 D55 -3.13110 -0.00047 0.00000 -0.00211 -0.00212 -3.13322 D56 -1.05412 0.00028 0.00000 0.00128 0.00128 -1.05284 D57 -1.08242 -0.00033 0.00000 -0.00148 -0.00148 -1.08390 D58 1.02040 -0.00061 0.00000 -0.00275 -0.00275 1.01765 D59 3.09738 0.00014 0.00000 0.00064 0.00065 3.09803 D60 3.11651 0.00019 0.00000 0.00083 0.00083 3.11734 D61 -1.06386 -0.00010 0.00000 -0.00044 -0.00044 -1.06430 D62 1.01312 0.00066 0.00000 0.00296 0.00296 1.01608 D63 2.19019 0.00025 0.00000 0.00112 0.00112 2.19131 D64 -0.89838 -0.00053 0.00000 -0.00236 -0.00236 -0.90075 D65 -1.95437 0.00090 0.00000 0.00402 0.00402 -1.95035 D66 1.24024 0.00012 0.00000 0.00054 0.00054 1.24077 D67 0.13858 0.00031 0.00000 0.00139 0.00139 0.13997 D68 -2.95000 -0.00047 0.00000 -0.00209 -0.00209 -2.95209 D69 -0.02652 0.00092 0.00000 0.00411 0.00412 -0.02240 D70 3.12082 0.00080 0.00000 0.00359 0.00359 3.12441 D71 3.09884 0.00028 0.00000 0.00127 0.00127 3.10012 D72 -0.03701 0.00017 0.00000 0.00075 0.00075 -0.03626 D73 3.00217 0.00001 0.00000 0.00006 0.00006 3.00223 D74 -0.12983 -0.00016 0.00000 -0.00072 -0.00072 -0.13056 D75 -0.14549 0.00015 0.00000 0.00067 0.00067 -0.14482 D76 3.00569 -0.00003 0.00000 -0.00012 -0.00011 3.00558 D77 -3.13577 -0.00016 0.00000 -0.00072 -0.00072 -3.13650 D78 0.00007 -0.00027 0.00000 -0.00120 -0.00120 -0.00113 D79 -0.00359 -0.00000 0.00000 -0.00001 -0.00001 -0.00360 D80 3.13225 -0.00011 0.00000 -0.00049 -0.00048 3.13177 D81 3.13169 0.00022 0.00000 0.00100 0.00100 3.13269 D82 -0.01088 0.00009 0.00000 0.00041 0.00041 -0.01046 D83 -0.00058 0.00006 0.00000 0.00026 0.00026 -0.00032 D84 3.14004 -0.00007 0.00000 -0.00032 -0.00032 3.13972 D85 0.00693 -0.00012 0.00000 -0.00056 -0.00056 0.00637 D86 3.13902 0.00001 0.00000 0.00003 0.00003 3.13905 D87 -3.12897 -0.00002 0.00000 -0.00010 -0.00010 -3.12907 D88 0.00312 0.00011 0.00000 0.00048 0.00048 0.00360 D89 3.13414 0.00018 0.00000 0.00083 0.00083 3.13497 D90 -0.00603 0.00017 0.00000 0.00076 0.00076 -0.00527 D91 0.00201 0.00006 0.00000 0.00025 0.00025 0.00227 D92 -3.13816 0.00004 0.00000 0.00018 0.00018 -3.13798 D93 -3.13824 -0.00013 0.00000 -0.00058 -0.00058 -3.13882 D94 0.00357 -0.00005 0.00000 -0.00023 -0.00023 0.00333 D95 0.00193 -0.00011 0.00000 -0.00051 -0.00051 0.00142 D96 -3.13944 -0.00004 0.00000 -0.00016 -0.00016 -3.13960 D97 0.00137 -0.00000 0.00000 -0.00002 -0.00002 0.00135 D98 -3.13924 0.00013 0.00000 0.00056 0.00056 -3.13867 D99 -3.14045 -0.00008 0.00000 -0.00037 -0.00037 -3.14081 D100 0.00213 0.00005 0.00000 0.00022 0.00022 0.00235 D101 3.12928 0.00052 0.00000 0.00235 0.00232 3.13160 D102 0.00635 0.00008 0.00000 0.00035 0.00033 0.00668 D103 -0.00506 -0.00000 0.00000 -0.00001 -0.00001 -0.00507 D104 -3.12800 -0.00045 0.00000 -0.00200 -0.00200 -3.12999 D105 0.05586 -0.00096 0.00000 -0.00433 -0.00435 0.05150 D106 -3.12652 -0.00046 0.00000 -0.00206 -0.00208 -3.12860 D107 -3.09302 -0.00047 0.00000 -0.00210 -0.00210 -3.09513 D108 0.00778 0.00004 0.00000 0.00017 0.00017 0.00795 D109 -3.14107 -0.00006 0.00000 -0.00026 -0.00026 -3.14132 D110 -0.00475 0.00004 0.00000 0.00020 0.00019 -0.00455 D111 -0.01815 0.00037 0.00000 0.00168 0.00168 -0.01647 D112 3.11817 0.00047 0.00000 0.00213 0.00212 3.12030 D113 -3.13496 0.00001 0.00000 0.00004 0.00004 -3.13492 D114 -0.00388 0.00014 0.00000 0.00063 0.00063 -0.00324 D115 0.01191 -0.00009 0.00000 -0.00040 -0.00040 0.01151 D116 -3.14019 0.00004 0.00000 0.00019 0.00019 -3.14000 D117 -0.00906 0.00011 0.00000 0.00051 0.00051 -0.00855 D118 3.12148 0.00027 0.00000 0.00122 0.00121 3.12269 D119 -3.14002 -0.00002 0.00000 -0.00010 -0.00010 -3.14012 D120 -0.00947 0.00014 0.00000 0.00061 0.00060 -0.00887 D121 3.10048 0.00048 0.00000 0.00217 0.00215 3.10264 D122 -0.00065 -0.00009 0.00000 -0.00042 -0.00042 -0.00107 D123 -0.03030 0.00033 0.00000 0.00149 0.00148 -0.02882 D124 -3.13143 -0.00024 0.00000 -0.00110 -0.00110 -3.13253 Item Value Threshold Converged? Maximum Force 0.011132 0.000002 NO RMS Force 0.001628 0.000001 NO Maximum Displacement 0.117604 0.000006 NO RMS Displacement 0.023338 0.000004 NO Predicted change in Energy=-2.591255D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.870601 8.178091 6.730419 2 9 0 -1.877078 10.896840 2.945075 3 9 0 2.383772 9.408517 -0.065373 4 8 0 1.159172 8.325055 4.429565 5 7 0 1.100949 11.234661 5.011388 6 7 0 2.351597 10.968875 5.485275 7 7 0 2.346722 12.906498 4.302044 8 7 0 -0.480976 7.265938 6.489641 9 7 0 3.577445 4.043360 12.042792 10 6 0 3.049629 12.003003 5.039823 11 6 0 1.123693 12.371377 4.292470 12 6 0 0.002925 10.312424 5.206249 13 6 0 0.025661 9.132324 4.204025 14 6 0 -1.277076 8.275686 4.374376 15 6 0 -1.249747 7.060268 3.451493 16 6 0 -1.425844 7.854567 5.805296 17 6 0 -2.138143 7.453094 8.096247 18 6 0 -0.861494 7.036959 7.795850 19 6 0 2.828367 4.557371 11.342139 20 6 0 0.076067 6.393577 8.715771 21 6 0 -0.205984 6.291233 10.093660 22 6 0 0.686823 5.687714 10.956895 23 6 0 1.902469 5.171536 10.460722 24 6 0 2.196839 5.268421 9.086942 25 6 0 1.293612 5.870536 8.231429 26 6 0 0.139041 9.649291 2.778483 27 6 0 1.230467 9.297089 1.983950 28 6 0 1.316222 9.766137 0.679968 29 6 0 0.345095 10.581994 0.114471 30 6 0 -0.741463 10.947012 0.896035 31 6 0 -0.823994 10.480884 2.197374 32 1 0 4.103674 12.107748 5.258276 33 1 0 0.230524 12.791884 3.854707 34 1 0 1.036832 7.916196 5.298440 35 1 0 -2.128055 8.906689 4.111126 36 1 0 -2.681606 7.358717 9.026050 37 1 0 -1.130410 6.693277 10.492525 38 1 0 0.460729 5.616578 12.015227 39 1 0 3.131064 4.869707 8.705150 40 1 0 1.517391 5.943747 7.172065 41 1 0 2.000035 8.645964 2.381931 42 1 0 0.447086 10.926844 -0.908039 43 1 0 -1.520291 11.595514 0.513243 44 1 0 -0.925947 10.872770 5.118569 45 1 0 0.074401 9.926571 6.225314 46 1 0 -0.392096 6.423834 3.678099 47 1 0 -2.161278 6.471390 3.566602 48 1 0 -1.185581 7.375246 2.406180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.765240 0.000000 3 F 8.677855 5.425195 0.000000 4 O 4.642693 4.246952 4.783095 0.000000 5 N 5.298198 3.640387 5.545623 2.967779 0.000000 6 N 6.050637 4.933508 5.765886 3.086452 1.363573 7 N 7.448174 4.870378 5.595675 4.734571 2.202308 8 N 2.569106 5.262746 7.467639 2.838261 4.520893 9 N 9.321727 12.628953 13.297271 9.063232 10.358015 10 C 7.248254 5.466626 5.765219 4.180137 2.094877 11 C 6.283440 3.604769 5.418222 4.048800 1.345171 12 C 3.890453 2.998143 5.854526 2.426887 1.447117 13 C 3.959995 2.884248 4.885154 1.409751 2.495576 14 C 2.846012 3.045218 5.864852 2.437373 3.849197 15 C 3.824664 3.920368 5.575399 2.891228 5.038313 16 C 1.745807 4.199988 7.168870 2.965856 4.294183 17 C 1.711024 6.201784 9.533281 5.007710 5.857331 18 C 2.544373 6.281728 8.829205 4.132088 5.406025 19 C 8.176541 11.525657 12.404137 8.047692 9.362082 20 C 3.976049 7.575954 9.566810 4.824447 6.181337 21 C 4.687409 8.666397 10.937561 6.171066 7.209372 22 C 6.059731 9.894334 11.756462 7.055829 8.141816 23 C 6.762894 10.175904 11.357039 6.846315 8.191407 24 C 6.300661 9.273534 10.046900 5.666650 7.308018 25 C 4.991844 7.953775 9.085300 4.527351 6.259362 26 C 5.180750 2.376734 3.631020 2.349540 2.902503 27 C 6.371804 3.624886 2.354199 2.632673 3.596712 28 C 7.527240 4.075091 1.350217 4.020057 4.578657 29 C 7.738877 3.612408 2.359152 4.937259 4.997708 30 C 6.800013 2.343224 3.613636 4.793005 4.518113 31 C 5.480872 1.356857 4.069368 3.682828 3.491742 32 H 8.139405 6.525840 6.211695 4.864733 3.136812 33 H 6.258896 2.976678 5.608090 4.598414 2.126146 34 H 4.169794 4.786798 5.728155 0.968027 3.331473 35 H 2.818320 2.320208 6.168594 3.353440 4.081224 36 H 2.444793 7.081232 10.607248 6.067377 6.741527 37 H 4.402996 8.671301 11.453873 6.683140 7.459624 38 H 6.751911 10.752403 12.806943 8.084920 9.001472 39 H 7.131967 9.725548 9.903601 5.840241 7.633995 40 H 4.943867 7.343228 8.070673 3.649693 5.730246 41 H 6.546094 4.518360 2.591917 2.236703 3.797861 42 H 8.769763 4.499903 2.601184 5.980501 5.963380 43 H 7.221869 2.555239 4.512146 5.763072 5.218661 44 H 3.693377 2.372616 6.322305 3.363526 2.061738 45 H 3.461986 3.938230 6.721184 2.639374 2.058766 46 H 4.305469 4.769725 5.534199 2.566277 5.210653 47 H 3.664111 4.477909 6.517318 3.899508 5.951326 48 H 4.709872 3.629076 4.794064 3.239458 5.187524 6 7 8 9 10 6 N 0.000000 7 N 2.270340 0.000000 8 N 4.769062 6.678127 0.000000 9 N 9.615949 11.831697 7.595608 0.000000 10 C 1.324801 1.361873 6.083331 10.614898 0.000000 11 C 2.213040 1.335009 5.785156 11.638052 2.098444 12 C 2.454596 3.611121 3.341007 9.940657 3.488289 13 C 3.228699 4.431854 2.994013 9.997949 4.252498 14 C 4.653453 5.880609 2.475421 10.014167 5.749442 15 C 5.690620 6.916389 3.140646 10.306014 6.740776 16 C 4.906158 6.481823 1.306747 8.858021 6.150229 17 C 6.271814 8.015586 2.315689 7.737534 7.546945 18 C 5.578769 7.546576 1.379640 6.833910 6.895952 19 C 8.696985 10.931736 6.467985 1.147274 9.757335 20 C 6.045452 8.188712 2.454988 5.371427 7.336233 21 C 7.046897 9.155373 3.743611 4.813147 8.292442 22 C 7.784649 9.957568 4.879642 3.498395 8.970923 23 C 7.652837 9.897288 5.082993 2.565398 8.796082 24 C 6.744711 9.014318 4.231635 3.484809 7.903228 25 C 5.886743 8.127353 2.851339 4.804264 7.132818 26 C 3.736767 4.219537 4.453929 11.361184 4.373230 27 C 4.038697 4.432541 5.230283 11.588368 4.468745 28 C 5.060589 4.903390 6.575197 12.921961 5.197750 29 C 5.746413 5.190915 7.233354 13.981654 5.795935 30 C 5.534313 4.997736 6.701237 13.804475 5.714759 31 C 4.597043 4.512946 5.373741 12.559722 5.039972 32 H 2.101984 2.153894 6.780737 10.551821 1.081529 33 H 3.237447 2.165997 6.163212 12.441193 3.158193 34 H 3.329018 5.254686 2.036059 8.181678 4.562918 35 H 5.119392 6.004878 3.325999 10.914028 6.103937 36 H 7.134666 8.853146 3.359278 7.698573 8.384894 37 H 7.448332 9.434862 4.095459 5.620434 8.683194 38 H 8.652325 10.779290 5.842884 3.491374 9.805359 39 H 6.940821 9.197420 4.867981 3.467270 8.020296 40 H 5.365917 7.576590 2.491458 5.619543 6.603695 41 H 3.892333 4.686062 4.993312 10.816858 4.408600 42 H 6.671087 5.888346 8.305974 14.996850 6.580913 43 H 6.332874 5.570232 7.452700 14.695320 6.445164 44 H 3.299395 3.938671 3.884208 10.717567 4.133864 45 H 2.611451 4.212170 2.730802 8.984795 3.816928 46 H 5.608131 7.065081 2.936292 9.559916 6.695289 47 H 6.653924 7.891359 3.463940 10.520174 7.740973 48 H 5.908183 6.831268 4.145247 11.253984 6.803618 11 12 13 14 15 11 C 0.000000 12 C 2.516029 0.000000 13 C 3.421252 1.548420 0.000000 14 C 4.748166 2.545332 1.568429 0.000000 15 C 5.877784 3.901907 2.546838 1.526337 0.000000 16 C 5.402810 2.905391 2.510697 1.499001 2.490445 17 C 7.021240 4.594783 4.759333 3.907739 4.745241 18 C 6.683611 4.264026 4.251917 3.662463 4.361734 19 C 10.661259 8.874284 8.929616 8.901138 9.228099 20 C 7.509807 5.261127 5.278174 4.921487 5.469450 21 C 8.508231 6.332488 6.543184 6.147804 6.767514 22 C 9.448638 7.411180 7.609450 7.340576 7.871802 23 C 9.512704 7.592528 7.639143 7.535838 7.914105 24 C 8.636584 6.731641 6.594440 6.581793 6.844557 25 C 7.602973 5.527020 5.335442 5.222072 5.543638 26 C 3.266718 2.520380 1.520618 2.537529 3.014086 27 C 3.846025 3.594575 2.531292 3.611810 3.648083 28 C 4.458084 4.744512 3.806080 4.753451 4.646211 29 C 4.611267 5.110376 4.350636 5.108550 5.107033 30 C 4.128364 4.419814 3.850242 4.418339 4.679262 31 C 3.428830 3.124980 2.562650 3.131696 3.668064 32 H 3.143656 4.476833 5.157014 6.664716 7.576321 33 H 1.079913 2.833053 3.681898 4.789463 5.933398 34 H 4.568168 2.611392 1.923325 2.517399 3.061417 35 H 4.755083 2.777852 2.167494 1.091618 2.148444 36 H 7.874887 5.524670 5.807487 4.944857 5.763244 37 H 8.704164 6.505950 6.843294 6.321176 7.051600 38 H 10.281430 8.283884 8.576982 8.274867 8.851413 39 H 8.931760 7.186844 6.933509 7.056061 7.182686 40 H 7.054183 5.024279 4.604514 4.590648 4.769312 41 H 4.277481 3.839571 2.730335 3.853103 3.770872 42 H 5.439648 6.161112 5.434253 6.156727 6.069199 43 H 4.677090 5.098118 4.698845 5.097917 5.410634 44 H 2.670072 1.088339 2.184286 2.724327 4.173628 45 H 3.288461 1.092009 2.172283 2.824514 4.202755 46 H 6.168334 4.196715 2.790527 2.167337 1.091771 47 H 6.791742 4.703802 3.502795 2.165594 1.091291 48 H 5.818261 4.228468 2.790461 2.166324 1.093621 16 17 18 19 20 16 C 0.000000 17 C 2.432490 0.000000 18 C 2.224697 1.375950 0.000000 19 C 7.721816 6.602064 5.686792 0.000000 20 C 3.586236 2.531622 1.462606 4.224290 0.000000 21 C 4.724631 3.012111 2.503144 3.711101 1.410179 22 C 5.974746 4.390934 3.769609 2.451999 2.427736 23 C 6.320547 5.207954 4.268587 1.418232 2.806062 24 C 5.530025 4.954426 3.761389 2.447516 2.429283 25 C 4.149450 3.781495 2.488926 3.708962 1.410877 26 C 3.851168 6.187687 5.744503 10.319706 6.771634 27 C 4.872324 7.218589 6.577436 10.611028 7.421619 28 C 6.118988 8.502001 7.926326 11.962430 8.802629 29 C 6.554431 8.925538 8.545566 12.981651 9.570662 30 C 5.842297 8.124114 7.931605 12.755089 9.085724 31 C 4.502984 6.759527 6.573048 11.491496 7.746334 32 H 6.997453 8.287350 7.536914 9.779980 7.799208 33 H 5.561066 7.218306 7.060048 11.428808 8.036923 34 H 2.515050 4.257071 3.257876 7.142661 3.862588 35 H 2.114302 4.241962 4.321719 9.786227 5.690047 36 H 3.492286 1.081107 2.220299 6.600880 2.938116 37 H 4.837973 2.708319 2.731755 4.577756 2.168469 38 H 6.865202 5.048299 4.644233 2.679679 3.411466 39 H 6.171220 5.899931 4.632961 2.672619 3.413986 40 H 3.765890 4.061425 2.691341 4.585871 2.159349 41 H 4.907381 7.155478 6.331490 9.883727 6.992312 42 H 7.616799 9.991373 9.622955 14.010980 10.644524 43 H 6.481468 8.662756 8.616890 13.627593 9.843270 44 H 3.135449 4.693631 4.678187 9.628706 5.831558 45 H 2.592364 3.809703 3.419406 7.911672 4.322549 46 H 2.764164 4.860874 4.189526 8.520128 5.059469 47 H 2.732361 4.634864 4.460476 9.434989 5.614776 48 H 3.441143 5.769775 5.409992 10.193310 6.508945 21 22 23 24 25 21 C 0.000000 22 C 1.380766 0.000000 23 C 2.415374 1.410824 0.000000 24 C 2.798783 2.439812 1.408301 0.000000 25 C 2.427690 2.798175 2.414344 1.382123 0.000000 26 C 8.056513 9.103877 9.065140 7.951302 6.733991 27 C 8.767323 9.686944 9.451319 8.222927 7.125745 28 C 10.149368 11.074516 10.822070 9.575080 8.497104 29 C 10.876512 11.900794 11.778938 10.590951 9.433054 30 C 10.322757 11.442076 11.481712 10.390907 9.149870 31 C 8.960270 10.098825 10.193414 9.152122 7.883488 32 H 8.705512 9.239371 8.945490 8.066666 7.459149 33 H 9.020728 10.055770 10.222746 9.372575 8.257778 34 H 5.213370 6.091531 5.910300 4.765404 3.585120 35 H 6.806297 8.071548 8.397253 7.529970 6.156535 36 H 2.899658 4.226905 5.277858 5.307755 4.318386 37 H 1.084110 2.128175 3.393385 3.882841 3.415456 38 H 2.142915 1.084548 2.166371 3.422009 3.882695 39 H 3.883888 3.422544 2.163927 1.085134 2.145297 40 H 3.409763 3.883341 3.399979 2.141137 1.085213 41 H 8.359548 9.165467 8.794773 7.510240 6.512961 42 H 11.956286 12.972379 12.825383 11.618048 10.479157 43 H 11.029378 12.200136 12.326196 11.285277 10.013182 44 H 6.801496 7.973198 8.309188 7.543773 6.295926 45 H 5.315863 6.382071 6.625019 5.864471 4.686405 46 H 6.419630 7.395053 7.268924 6.106811 4.886774 47 H 6.816019 7.958785 8.107561 7.135438 5.835915 48 H 7.825090 8.914504 8.903260 7.778950 6.507232 26 27 28 29 30 26 C 0.000000 27 C 1.395184 0.000000 28 C 2.408978 1.388427 0.000000 29 C 2.830080 2.435121 1.388703 0.000000 30 C 2.450097 2.791829 2.382272 1.387331 0.000000 31 C 1.398810 2.380699 2.719174 2.390706 1.384763 32 H 5.283152 5.184239 5.849268 6.550845 6.622069 33 H 3.323028 4.088178 4.518058 4.345814 3.619675 34 H 3.187449 3.595859 4.983034 5.870137 5.632880 35 H 2.732602 3.994616 4.937058 4.989625 4.052451 36 H 7.227370 8.285697 9.562186 9.948199 9.095996 37 H 8.357988 9.205945 10.569520 11.180484 10.504197 38 H 10.083833 10.712851 12.101190 12.895608 12.389318 39 H 8.180587 8.269734 9.574561 10.686047 10.626023 40 H 5.910539 6.184155 7.536476 8.526268 8.338083 41 H 2.151097 1.083784 2.149201 3.410045 3.875373 42 H 3.913755 3.410775 2.150443 1.083906 2.160495 43 H 3.416501 3.874585 3.379383 2.160071 1.083355 44 H 2.847298 4.118098 5.094423 5.171180 4.227214 45 H 3.458569 4.440934 5.684956 6.151849 5.487088 46 H 3.390427 3.709239 4.803971 5.525684 5.321755 47 H 4.001456 4.689701 5.592944 5.924202 5.401758 48 H 2.657916 3.115935 3.867194 4.228253 3.903241 31 32 33 34 35 31 C 0.000000 32 H 6.024759 0.000000 33 H 3.033065 4.176043 0.000000 34 H 4.433611 5.193866 5.148478 0.000000 35 H 2.800198 7.099097 4.552295 3.522399 0.000000 36 H 7.734951 9.098871 8.046279 5.294586 5.182578 37 H 9.124110 9.171123 9.116237 5.759426 6.827645 38 H 11.031873 10.052995 10.868859 7.122876 8.944353 39 H 9.459331 8.075651 9.731434 5.027184 8.066016 40 H 7.128482 6.953155 7.717375 2.762601 5.606929 41 H 3.372852 4.968160 4.742245 3.156952 4.483215 42 H 3.384984 7.265577 5.119474 6.923307 5.992027 43 H 2.136241 7.376090 3.957529 6.555484 4.532539 44 H 2.949128 5.180905 2.572503 3.553334 2.515051 45 H 4.163974 4.682706 3.722119 2.413913 3.218814 46 H 4.340362 7.417263 6.400853 2.625736 3.060332 47 H 4.442876 8.595343 6.764049 3.913392 2.495654 48 H 3.133581 7.649003 5.783040 3.687400 2.477985 36 37 38 39 40 36 H 0.000000 37 H 2.235972 0.000000 38 H 4.673810 2.451454 0.000000 39 H 6.331294 4.967924 4.317999 0.000000 40 H 4.803226 4.312551 4.967876 2.471406 0.000000 41 H 8.229161 8.910354 10.215040 7.451338 5.520898 42 H 11.009377 12.263133 13.971754 11.675018 9.553267 43 H 9.579508 11.125196 13.113647 11.574926 9.247156 44 H 5.540696 6.810974 8.781475 8.084533 5.872140 45 H 4.693994 5.487700 7.228304 6.408170 4.340674 46 H 5.892066 6.859599 8.419423 6.332394 4.010540 47 H 5.555507 7.005735 8.887345 7.548440 5.177874 48 H 6.786828 8.115238 9.906414 8.036677 5.662942 41 42 43 44 45 41 H 0.000000 42 H 4.293945 0.000000 43 H 4.958279 2.517486 0.000000 44 H 4.583583 6.181275 4.699429 0.000000 45 H 4.485489 7.212778 6.160857 1.766599 0.000000 46 H 3.512863 6.481820 6.167286 4.706696 4.356041 47 H 4.842390 6.832060 5.999209 4.827711 4.899519 48 H 3.429790 5.124793 4.637445 4.433637 4.762625 46 47 48 46 H 0.000000 47 H 1.773330 0.000000 48 H 1.775551 1.765083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388981 0.0705422 0.0651735 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.0350738753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.006084 0.002832 -0.003859 Rot= 1.000000 -0.000058 0.000138 -0.000116 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2569. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2413 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3127 1499. Error on total polarization charges = 0.00824 SCF Done: E(RM06L) = -1795.28282895 A.U. after 12 cycles NFock= 12 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 -0.000644412 -0.000971992 -0.001577685 2 9 -0.002282775 -0.000443371 0.002306133 3 9 -0.002133797 0.000687380 0.001264430 4 8 0.001092002 0.003566694 -0.002849959 5 7 0.006024857 -0.001784999 0.000117119 6 7 -0.002911476 -0.004453058 0.004205410 7 7 -0.007981911 -0.003142372 -0.002217622 8 7 -0.001103193 0.000466582 0.000885714 9 7 0.035217504 -0.023427765 0.033335077 10 6 -0.008332193 0.001416546 -0.004495810 11 6 0.011760959 0.007499539 0.004471214 12 6 0.003617238 -0.001678706 -0.000033550 13 6 0.000133316 -0.001111580 -0.001351096 14 6 0.002867698 0.000491656 0.000037257 15 6 -0.001351851 0.000178763 -0.000731360 16 6 -0.000867959 0.001729123 0.000768799 17 6 0.000983532 0.000351556 0.000067995 18 6 0.000303642 -0.001464278 0.000206161 19 6 -0.032227097 0.020633370 -0.030528256 20 6 0.003720782 -0.002086957 0.002338801 21 6 0.000992685 -0.000003533 -0.006814884 22 6 0.005978889 -0.002296008 -0.001902033 23 6 -0.005431815 0.003861965 -0.003841526 24 6 -0.000831880 -0.000519001 0.005632104 25 6 -0.006233230 0.003077496 0.000969350 26 6 -0.002710795 0.000023245 -0.001526094 27 6 0.000708131 -0.000675012 -0.002430389 28 6 0.000474621 -0.000256711 -0.000383641 29 6 0.003948392 -0.001461358 -0.001342637 30 6 -0.000762442 0.000269485 0.001362059 31 6 0.003517781 -0.000199263 0.001544486 32 1 -0.000406437 -0.000035296 -0.000051790 33 1 -0.000119541 0.000778241 -0.002314423 34 1 -0.000704220 -0.002562759 0.003713619 35 1 -0.001634921 0.001171589 -0.000218662 36 1 0.000482423 0.000357899 -0.000297130 37 1 -0.000840465 0.000695350 0.000003025 38 1 0.000541169 -0.000314201 0.000187193 39 1 -0.000063971 -0.000034762 0.000538673 40 1 -0.000551633 0.000101352 0.000417339 41 1 -0.000416917 0.001117049 -0.000089362 42 1 0.000198179 -0.000166334 0.000032763 43 1 -0.000512859 0.000097608 0.000042007 44 1 -0.002001713 0.001691111 -0.000603167 45 1 0.000019923 -0.000371458 0.000486757 46 1 0.000238447 0.000236331 -0.000121732 47 1 -0.000441255 -0.000765536 0.000475603 48 1 0.000678589 -0.000273618 0.000313717 ------------------------------------------------------------------- Cartesian Forces: Max 0.035217504 RMS 0.006564646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053847726 RMS 0.003704736 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 22 ITU= 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 ITU= 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00553133 RMS(Int)= 0.00000478 Iteration 2 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29910 -0.00098 0.00000 -0.00091 -0.00091 3.29819 R2 3.23337 0.00103 0.00000 0.00096 0.00096 3.23433 R3 2.56409 0.00291 0.00000 0.00270 0.00270 2.56679 R4 2.55154 -0.00257 0.00000 -0.00238 -0.00238 2.54916 R5 2.66404 -0.00012 0.00000 -0.00012 -0.00012 2.66393 R6 1.82931 0.00450 0.00000 0.00418 0.00418 1.83349 R7 2.57678 -0.00604 0.00000 -0.00561 -0.00561 2.57117 R8 2.54200 0.00383 0.00000 0.00356 0.00356 2.54556 R9 2.73466 -0.00127 0.00000 -0.00118 -0.00118 2.73347 R10 2.50351 0.00097 0.00000 0.00090 0.00090 2.50441 R11 2.57357 -0.00199 0.00000 -0.00185 -0.00185 2.57171 R12 2.52280 -0.01314 0.00000 -0.01221 -0.01221 2.51059 R13 2.46939 0.00041 0.00000 0.00038 0.00038 2.46978 R14 2.60714 -0.00047 0.00000 -0.00044 -0.00044 2.60670 R15 2.16803 0.05385 0.00000 0.05000 0.05000 2.21803 R16 2.04379 -0.00041 0.00000 -0.00038 -0.00038 2.04341 R17 2.04074 0.00134 0.00000 0.00124 0.00124 2.04198 R18 2.92609 -0.00034 0.00000 -0.00031 -0.00031 2.92578 R19 2.05666 0.00263 0.00000 0.00244 0.00244 2.05910 R20 2.06360 0.00059 0.00000 0.00054 0.00054 2.06414 R21 2.96390 -0.00044 0.00000 -0.00041 -0.00041 2.96349 R22 2.87355 -0.00107 0.00000 -0.00099 -0.00099 2.87256 R23 2.88436 0.00052 0.00000 0.00048 0.00048 2.88484 R24 2.83270 0.00039 0.00000 0.00036 0.00036 2.83306 R25 2.06286 0.00200 0.00000 0.00186 0.00186 2.06472 R26 2.06315 0.00002 0.00000 0.00002 0.00002 2.06317 R27 2.06224 0.00083 0.00000 0.00077 0.00077 2.06301 R28 2.06664 -0.00034 0.00000 -0.00031 -0.00031 2.06633 R29 2.60017 -0.00037 0.00000 -0.00034 -0.00034 2.59983 R30 2.04300 -0.00053 0.00000 -0.00049 -0.00049 2.04250 R31 2.76392 0.00051 0.00000 0.00048 0.00048 2.76440 R32 2.68007 0.00491 0.00000 0.00456 0.00456 2.68463 R33 2.66485 -0.00538 0.00000 -0.00499 -0.00499 2.65986 R34 2.66617 -0.00642 0.00000 -0.00597 -0.00597 2.66021 R35 2.60927 0.00256 0.00000 0.00238 0.00238 2.61165 R36 2.04867 0.00098 0.00000 0.00091 0.00091 2.04958 R37 2.66607 -0.00594 0.00000 -0.00552 -0.00552 2.66055 R38 2.04950 0.00009 0.00000 0.00008 0.00008 2.04958 R39 2.66130 -0.00476 0.00000 -0.00442 -0.00442 2.65688 R40 2.61183 0.00255 0.00000 0.00236 0.00236 2.61420 R41 2.05061 -0.00023 0.00000 -0.00022 -0.00022 2.05039 R42 2.05076 -0.00051 0.00000 -0.00048 -0.00048 2.05028 R43 2.63652 0.00085 0.00000 0.00079 0.00079 2.63730 R44 2.64337 -0.00356 0.00000 -0.00331 -0.00331 2.64006 R45 2.62375 -0.00165 0.00000 -0.00153 -0.00153 2.62222 R46 2.04805 -0.00100 0.00000 -0.00093 -0.00093 2.04713 R47 2.62427 -0.00205 0.00000 -0.00190 -0.00190 2.62236 R48 2.62168 0.00320 0.00000 0.00297 0.00297 2.62465 R49 2.04828 -0.00006 0.00000 -0.00006 -0.00006 2.04822 R50 2.61682 0.00053 0.00000 0.00049 0.00049 2.61731 R51 2.04724 0.00041 0.00000 0.00038 0.00038 2.04763 A1 1.56101 -0.00046 0.00000 -0.00043 -0.00043 1.56059 A2 1.85859 0.00041 0.00000 0.00038 0.00038 1.85898 A3 1.91234 0.00225 0.00000 0.00209 0.00209 1.91443 A4 2.12341 -0.00193 0.00000 -0.00179 -0.00179 2.12162 A5 2.24379 -0.00032 0.00000 -0.00029 -0.00029 2.24349 A6 1.78672 -0.00682 0.00000 -0.00634 -0.00633 1.78039 A7 1.78319 -0.00259 0.00000 -0.00240 -0.00241 1.78078 A8 1.95105 0.00100 0.00000 0.00093 0.00093 1.95198 A9 2.01315 0.00554 0.00000 0.00514 0.00514 2.01829 A10 2.11904 -0.00278 0.00000 -0.00258 -0.00258 2.11646 A11 2.15099 -0.00276 0.00000 -0.00256 -0.00256 2.14843 A12 1.92877 0.00168 0.00000 0.00156 0.00156 1.93033 A13 2.13142 0.00060 0.00000 0.00056 0.00056 2.13197 A14 2.21997 -0.00211 0.00000 -0.00196 -0.00196 2.21801 A15 1.96861 -0.00033 0.00000 -0.00030 -0.00030 1.96831 A16 1.88454 -0.00036 0.00000 -0.00034 -0.00034 1.88421 A17 1.87672 0.00045 0.00000 0.00042 0.00042 1.87714 A18 1.93134 0.00001 0.00000 0.00001 0.00001 1.93134 A19 1.91109 0.00013 0.00000 0.00012 0.00012 1.91122 A20 1.88911 0.00012 0.00000 0.00011 0.00011 1.88923 A21 1.92269 -0.00024 0.00000 -0.00022 -0.00022 1.92247 A22 1.91528 0.00077 0.00000 0.00071 0.00071 1.91599 A23 1.85950 0.00053 0.00000 0.00049 0.00049 1.85999 A24 1.91109 -0.00025 0.00000 -0.00023 -0.00023 1.91085 A25 1.92706 -0.00062 0.00000 -0.00058 -0.00058 1.92649 A26 1.92777 -0.00016 0.00000 -0.00015 -0.00015 1.92762 A27 1.93304 0.00041 0.00000 0.00038 0.00038 1.93342 A28 1.91724 0.00077 0.00000 0.00072 0.00072 1.91795 A29 1.88136 -0.00032 0.00000 -0.00030 -0.00030 1.88106 A30 1.93398 -0.00088 0.00000 -0.00082 -0.00082 1.93316 A31 1.90545 0.00017 0.00000 0.00016 0.00016 1.90560 A32 1.89149 -0.00015 0.00000 -0.00014 -0.00014 1.89135 A33 1.93131 -0.00042 0.00000 -0.00039 -0.00039 1.93093 A34 1.92939 0.00017 0.00000 0.00016 0.00016 1.92955 A35 1.92798 0.00032 0.00000 0.00029 0.00029 1.92827 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89621 A37 1.89673 -0.00030 0.00000 -0.00028 -0.00028 1.89645 A38 1.88099 0.00024 0.00000 0.00022 0.00022 1.88121 A39 1.98706 -0.00013 0.00000 -0.00012 -0.00012 1.98694 A40 2.13639 0.00005 0.00000 0.00005 0.00005 2.13643 A41 2.15880 0.00010 0.00000 0.00010 0.00010 2.15890 A42 1.92950 0.00082 0.00000 0.00076 0.00076 1.93026 A43 2.10404 -0.00032 0.00000 -0.00030 -0.00030 2.10375 A44 2.24949 -0.00051 0.00000 -0.00047 -0.00047 2.24902 A45 1.99589 -0.00122 0.00000 -0.00113 -0.00113 1.99476 A46 2.08483 0.00095 0.00000 0.00088 0.00088 2.08571 A47 2.20245 0.00027 0.00000 0.00025 0.00025 2.20270 A48 2.11563 0.00031 0.00000 0.00029 0.00029 2.11591 A49 2.09479 0.00068 0.00000 0.00063 0.00063 2.09542 A50 2.07274 -0.00098 0.00000 -0.00091 -0.00091 2.07183 A51 2.10978 0.00062 0.00000 0.00057 0.00057 2.11035 A52 2.09801 -0.00075 0.00000 -0.00069 -0.00069 2.09732 A53 2.07538 0.00013 0.00000 0.00012 0.00012 2.07550 A54 2.09116 0.00067 0.00000 0.00063 0.00063 2.09179 A55 2.09896 0.00032 0.00000 0.00030 0.00030 2.09926 A56 2.09303 -0.00100 0.00000 -0.00093 -0.00093 2.09211 A57 2.09717 0.00055 0.00000 0.00051 0.00051 2.09768 A58 2.09392 0.00103 0.00000 0.00096 0.00096 2.09487 A59 2.09210 -0.00158 0.00000 -0.00146 -0.00146 2.09063 A60 2.09115 0.00087 0.00000 0.00080 0.00080 2.09195 A61 2.09196 -0.00094 0.00000 -0.00087 -0.00087 2.09109 A62 2.10008 0.00007 0.00000 0.00007 0.00007 2.10014 A63 2.10943 0.00040 0.00000 0.00037 0.00037 2.10981 A64 2.08066 -0.00068 0.00000 -0.00063 -0.00063 2.08003 A65 2.09309 0.00028 0.00000 0.00026 0.00026 2.09335 A66 2.10178 0.00212 0.00000 0.00197 0.00197 2.10374 A67 2.14151 -0.00320 0.00000 -0.00297 -0.00297 2.13854 A68 2.03988 0.00109 0.00000 0.00101 0.00101 2.04089 A69 2.09195 0.00020 0.00000 0.00019 0.00019 2.09214 A70 2.09211 -0.00018 0.00000 -0.00016 -0.00016 2.09195 A71 2.09900 -0.00002 0.00000 -0.00002 -0.00002 2.09898 A72 2.06894 0.00017 0.00000 0.00016 0.00016 2.06910 A73 2.07570 -0.00023 0.00000 -0.00021 -0.00021 2.07549 A74 2.13853 0.00006 0.00000 0.00005 0.00005 2.13858 A75 2.06333 -0.00048 0.00000 -0.00044 -0.00044 2.06289 A76 2.10048 -0.00002 0.00000 -0.00002 -0.00002 2.10046 A77 2.11933 0.00050 0.00000 0.00046 0.00046 2.11979 A78 2.08006 0.00001 0.00000 0.00001 0.00001 2.08006 A79 2.11939 0.00028 0.00000 0.00026 0.00026 2.11965 A80 2.08369 -0.00029 0.00000 -0.00027 -0.00027 2.08343 A81 2.08020 -0.00113 0.00000 -0.00105 -0.00105 2.07915 A82 2.04983 0.00202 0.00000 0.00188 0.00188 2.05171 A83 2.15255 -0.00088 0.00000 -0.00081 -0.00081 2.15173 A84 3.15241 -0.00092 0.00000 -0.00085 -0.00085 3.15156 A85 3.16021 -0.00124 0.00000 -0.00115 -0.00115 3.15906 D1 -0.01275 0.00051 0.00000 0.00047 0.00047 -0.01227 D2 -3.10928 -0.00018 0.00000 -0.00017 -0.00017 -3.10944 D3 0.01918 -0.00068 0.00000 -0.00063 -0.00063 0.01855 D4 -3.10517 -0.00023 0.00000 -0.00021 -0.00021 -3.10538 D5 1.16085 0.00061 0.00000 0.00057 0.00057 1.16142 D6 -0.94453 0.00059 0.00000 0.00055 0.00055 -0.94398 D7 -3.03182 0.00005 0.00000 0.00005 0.00005 -3.03177 D8 0.02788 -0.00119 0.00000 -0.00111 -0.00110 0.02678 D9 3.08516 -0.00113 0.00000 -0.00105 -0.00105 3.08412 D10 -0.03492 0.00130 0.00000 0.00120 0.00121 -0.03371 D11 -3.09850 -0.00072 0.00000 -0.00067 -0.00067 -3.09917 D12 -3.08472 0.00132 0.00000 0.00122 0.00122 -3.08350 D13 0.13488 -0.00070 0.00000 -0.00065 -0.00065 0.13423 D14 -1.39086 -0.00047 0.00000 -0.00043 -0.00043 -1.39130 D15 2.75269 -0.00001 0.00000 -0.00001 -0.00001 2.75269 D16 0.71790 -0.00020 0.00000 -0.00018 -0.00018 0.71771 D17 1.64908 -0.00028 0.00000 -0.00026 -0.00026 1.64882 D18 -0.49054 0.00017 0.00000 0.00016 0.00016 -0.49038 D19 -2.52534 -0.00002 0.00000 -0.00001 -0.00001 -2.52536 D20 -0.01272 0.00048 0.00000 0.00045 0.00045 -0.01227 D21 3.12667 0.00037 0.00000 0.00034 0.00034 3.12701 D22 -0.00716 0.00030 0.00000 0.00027 0.00027 -0.00689 D23 3.13669 0.00041 0.00000 0.00038 0.00038 3.13707 D24 0.02499 -0.00106 0.00000 -0.00098 -0.00098 0.02401 D25 3.08363 0.00125 0.00000 0.00116 0.00117 3.08480 D26 0.00242 -0.00017 0.00000 -0.00016 -0.00016 0.00226 D27 3.09829 0.00053 0.00000 0.00049 0.00049 3.09878 D28 0.01301 -0.00039 0.00000 -0.00036 -0.00036 0.01265 D29 -3.13342 -0.00030 0.00000 -0.00028 -0.00028 -3.13370 D30 1.14540 0.00031 0.00000 0.00028 0.00028 1.14569 D31 -3.02989 0.00095 0.00000 0.00088 0.00088 -3.02901 D32 -0.90368 0.00018 0.00000 0.00016 0.00016 -0.90351 D33 -3.02458 -0.00038 0.00000 -0.00035 -0.00035 -3.02493 D34 -0.91669 0.00026 0.00000 0.00024 0.00024 -0.91644 D35 1.20952 -0.00051 0.00000 -0.00047 -0.00047 1.20905 D36 -0.94363 -0.00014 0.00000 -0.00013 -0.00013 -0.94376 D37 1.16426 0.00050 0.00000 0.00046 0.00046 1.16473 D38 -2.99271 -0.00027 0.00000 -0.00025 -0.00025 -2.99296 D39 -0.97582 -0.00011 0.00000 -0.00010 -0.00010 -0.97592 D40 1.16626 -0.00042 0.00000 -0.00039 -0.00039 1.16587 D41 -3.05929 -0.00035 0.00000 -0.00033 -0.00033 -3.05962 D42 -3.08820 -0.00013 0.00000 -0.00013 -0.00013 -3.08833 D43 -0.94613 -0.00045 0.00000 -0.00041 -0.00041 -0.94654 D44 1.11151 -0.00038 0.00000 -0.00035 -0.00035 1.11116 D45 1.06919 0.00091 0.00000 0.00085 0.00085 1.07004 D46 -3.07192 0.00060 0.00000 0.00056 0.00056 -3.07136 D47 -1.01428 0.00066 0.00000 0.00062 0.00062 -1.01366 D48 -0.00498 0.00044 0.00000 0.00041 0.00041 -0.00458 D49 3.13139 0.00095 0.00000 0.00088 0.00088 3.13227 D50 2.08270 0.00012 0.00000 0.00012 0.00012 2.08281 D51 -1.06411 0.00063 0.00000 0.00059 0.00059 -1.06353 D52 -2.08416 -0.00071 0.00000 -0.00066 -0.00066 -2.08482 D53 1.05222 -0.00020 0.00000 -0.00019 -0.00019 1.05203 D54 1.04842 0.00010 0.00000 0.00009 0.00009 1.04852 D55 -3.13322 -0.00006 0.00000 -0.00006 -0.00006 -3.13328 D56 -1.05284 0.00054 0.00000 0.00050 0.00050 -1.05233 D57 -1.08390 -0.00056 0.00000 -0.00052 -0.00052 -1.08442 D58 1.01765 -0.00072 0.00000 -0.00067 -0.00067 1.01698 D59 3.09803 -0.00012 0.00000 -0.00011 -0.00011 3.09792 D60 3.11734 0.00006 0.00000 0.00005 0.00005 3.11739 D61 -1.06430 -0.00011 0.00000 -0.00010 -0.00010 -1.06440 D62 1.01608 0.00050 0.00000 0.00046 0.00046 1.01654 D63 2.19131 0.00028 0.00000 0.00026 0.00026 2.19157 D64 -0.90075 -0.00047 0.00000 -0.00043 -0.00043 -0.90118 D65 -1.95035 0.00074 0.00000 0.00068 0.00068 -1.94967 D66 1.24077 -0.00001 0.00000 -0.00001 -0.00001 1.24076 D67 0.13997 0.00032 0.00000 0.00030 0.00030 0.14027 D68 -2.95209 -0.00043 0.00000 -0.00040 -0.00040 -2.95249 D69 -0.02240 0.00076 0.00000 0.00071 0.00071 -0.02169 D70 3.12441 0.00066 0.00000 0.00062 0.00062 3.12503 D71 3.10012 0.00027 0.00000 0.00025 0.00025 3.10036 D72 -0.03626 0.00017 0.00000 0.00016 0.00016 -0.03610 D73 3.00223 0.00002 0.00000 0.00002 0.00002 3.00225 D74 -0.13056 -0.00014 0.00000 -0.00013 -0.00013 -0.13069 D75 -0.14482 0.00012 0.00000 0.00011 0.00011 -0.14471 D76 3.00558 -0.00005 0.00000 -0.00004 -0.00004 3.00553 D77 -3.13650 -0.00016 0.00000 -0.00015 -0.00015 -3.13665 D78 -0.00113 -0.00025 0.00000 -0.00023 -0.00023 -0.00136 D79 -0.00360 0.00001 0.00000 0.00001 0.00001 -0.00359 D80 3.13177 -0.00008 0.00000 -0.00007 -0.00007 3.13170 D81 3.13269 0.00022 0.00000 0.00020 0.00020 3.13289 D82 -0.01046 0.00009 0.00000 0.00009 0.00009 -0.01038 D83 -0.00032 0.00005 0.00000 0.00005 0.00005 -0.00027 D84 3.13972 -0.00008 0.00000 -0.00007 -0.00007 3.13965 D85 0.00637 -0.00010 0.00000 -0.00009 -0.00009 0.00628 D86 3.13905 0.00001 0.00000 0.00001 0.00001 3.13905 D87 -3.12907 -0.00001 0.00000 -0.00001 -0.00001 -3.12908 D88 0.00360 0.00010 0.00000 0.00009 0.00009 0.00369 D89 3.13497 0.00016 0.00000 0.00015 0.00015 3.13512 D90 -0.00527 0.00015 0.00000 0.00014 0.00014 -0.00514 D91 0.00227 0.00005 0.00000 0.00004 0.00004 0.00231 D92 -3.13798 0.00004 0.00000 0.00003 0.00003 -3.13794 D93 -3.13882 -0.00010 0.00000 -0.00009 -0.00009 -3.13892 D94 0.00333 -0.00004 0.00000 -0.00003 -0.00003 0.00330 D95 0.00142 -0.00009 0.00000 -0.00008 -0.00008 0.00134 D96 -3.13960 -0.00002 0.00000 -0.00002 -0.00002 -3.13963 D97 0.00135 -0.00001 0.00000 -0.00001 -0.00001 0.00134 D98 -3.13867 0.00012 0.00000 0.00011 0.00011 -3.13856 D99 -3.14081 -0.00007 0.00000 -0.00007 -0.00007 -3.14088 D100 0.00235 0.00006 0.00000 0.00005 0.00005 0.00240 D101 3.13160 0.00042 0.00000 0.00039 0.00039 3.13199 D102 0.00668 0.00004 0.00000 0.00004 0.00004 0.00672 D103 -0.00507 -0.00004 0.00000 -0.00004 -0.00004 -0.00511 D104 -3.12999 -0.00042 0.00000 -0.00039 -0.00039 -3.13038 D105 0.05150 -0.00093 0.00000 -0.00087 -0.00086 0.05064 D106 -3.12860 -0.00045 0.00000 -0.00042 -0.00042 -3.12902 D107 -3.09513 -0.00044 0.00000 -0.00041 -0.00041 -3.09554 D108 0.00795 0.00004 0.00000 0.00004 0.00004 0.00799 D109 -3.14132 -0.00003 0.00000 -0.00003 -0.00003 -3.14135 D110 -0.00455 0.00005 0.00000 0.00005 0.00005 -0.00450 D111 -0.01647 0.00035 0.00000 0.00032 0.00032 -0.01615 D112 3.12030 0.00043 0.00000 0.00040 0.00040 3.12070 D113 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D114 -0.00324 0.00011 0.00000 0.00010 0.00010 -0.00315 D115 0.01151 -0.00009 0.00000 -0.00008 -0.00008 0.01143 D116 -3.14000 0.00002 0.00000 0.00002 0.00002 -3.13998 D117 -0.00855 0.00009 0.00000 0.00008 0.00008 -0.00847 D118 3.12269 0.00021 0.00000 0.00020 0.00020 3.12289 D119 -3.14012 -0.00002 0.00000 -0.00002 -0.00002 -3.14013 D120 -0.00887 0.00010 0.00000 0.00010 0.00010 -0.00877 D121 3.10264 0.00034 0.00000 0.00032 0.00032 3.10295 D122 -0.00107 -0.00007 0.00000 -0.00006 -0.00006 -0.00113 D123 -0.02882 0.00021 0.00000 0.00020 0.00020 -0.02862 D124 -3.13253 -0.00019 0.00000 -0.00018 -0.00018 -3.13271 Item Value Threshold Converged? Maximum Force 0.053848 0.000002 NO RMS Force 0.003705 0.000001 NO Maximum Displacement 0.042981 0.000006 NO RMS Displacement 0.005531 0.000004 NO Predicted change in Energy=-1.223380D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.869237 8.179838 6.728737 2 9 0 -1.875279 10.892916 2.953937 3 9 0 2.381230 9.413320 -0.068548 4 8 0 1.162230 8.326466 4.429502 5 7 0 1.102521 11.235719 5.008206 6 7 0 2.349812 10.969469 5.482147 7 7 0 2.340837 12.907148 4.292800 8 7 0 -0.480197 7.266619 6.490061 9 7 0 3.589398 4.026006 12.065536 10 6 0 3.042975 12.005170 5.031358 11 6 0 1.124349 12.373140 4.286850 12 6 0 0.005339 10.313729 5.204320 13 6 0 0.028416 9.132971 4.203136 14 6 0 -1.274382 8.276898 4.373851 15 6 0 -1.247658 7.060379 3.451975 16 6 0 -1.424284 7.856032 5.804927 17 6 0 -2.137114 7.454384 8.095138 18 6 0 -0.860751 7.037117 7.795921 19 6 0 2.824590 4.551793 11.347020 20 6 0 0.075731 6.392565 8.716522 21 6 0 -0.206581 6.290036 10.091639 22 6 0 0.685549 5.684874 10.956435 23 6 0 1.898822 5.168271 10.463200 24 6 0 2.193181 5.265577 9.091845 25 6 0 1.290618 5.869409 8.234821 26 6 0 0.141387 9.649500 2.777964 27 6 0 1.232115 9.298872 1.981049 28 6 0 1.315586 9.768991 0.678167 29 6 0 0.343839 10.584191 0.115267 30 6 0 -0.742869 10.947780 0.900075 31 6 0 -0.822724 10.479967 2.201251 32 1 0 4.097027 12.112010 5.247754 33 1 0 0.230637 12.792969 3.847924 34 1 0 1.039800 7.916819 5.300460 35 1 0 -2.125734 8.908785 4.109844 36 1 0 -2.680963 7.360299 9.024442 37 1 0 -1.131407 6.693225 10.489722 38 1 0 0.458586 5.613586 12.014614 39 1 0 3.127262 4.865960 8.710973 40 1 0 1.515185 5.942686 7.175888 41 1 0 2.002543 8.648445 2.377165 42 1 0 0.444145 10.930057 -0.907033 43 1 0 -1.523255 11.596094 0.519569 44 1 0 -0.924664 10.874591 5.115882 45 1 0 0.076850 9.928722 6.224011 46 1 0 -0.390262 6.423936 3.679576 47 1 0 -2.159750 6.471715 3.567600 48 1 0 -1.182810 7.373961 2.406459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.753720 0.000000 3 F 8.677095 5.426095 0.000000 4 O 4.643351 4.241512 4.785360 0.000000 5 N 5.298443 3.633845 5.543435 2.966853 0.000000 6 N 6.047686 4.924338 5.764790 3.082836 1.360604 7 N 7.444872 4.860589 5.588365 4.731854 2.199751 8 N 2.568745 5.253613 7.470706 2.840201 4.522681 9 N 9.351455 12.650628 13.331123 9.093631 10.390882 10 C 7.243515 5.453624 5.758875 4.175200 2.087571 11 C 6.284530 3.600762 5.413851 4.049365 1.347055 12 C 3.891082 2.989382 5.853097 2.426511 1.446491 13 C 3.960242 2.877840 4.884836 1.409690 2.494672 14 C 2.845781 3.036574 5.864288 2.437752 3.847947 15 C 3.823594 3.915391 5.576670 2.892420 5.037723 16 C 1.745326 4.189773 7.169714 2.967012 4.294391 17 C 1.711532 6.190638 9.534078 5.008302 5.858573 18 C 2.545331 6.272261 8.832138 4.133721 5.408702 19 C 8.179910 11.521391 12.415563 8.053797 9.371283 20 C 3.977244 7.567495 9.571716 4.826903 6.185633 21 C 4.687238 8.655510 10.939885 6.170939 7.212131 22 C 6.060923 9.885419 11.761246 7.057343 8.146605 23 C 6.763885 10.168797 11.365337 6.849984 8.197864 24 C 6.301212 9.267860 10.057432 5.671803 7.314933 25 C 4.991068 7.946462 9.093661 4.531452 6.264479 26 C 5.179997 2.375709 3.629781 2.349494 2.900664 27 C 6.372901 3.625381 2.352533 2.635409 3.596088 28 C 7.526456 4.077249 1.348957 4.022053 4.576672 29 C 7.735809 3.616330 2.357052 4.937581 4.994090 30 C 6.793838 2.345999 3.612866 4.791403 4.512772 31 C 5.475120 1.358285 4.068789 3.680042 3.486649 32 H 8.135363 6.512775 6.204028 4.859313 3.129271 33 H 6.260134 2.973936 5.602307 4.599538 2.128724 34 H 4.170099 4.781318 5.732818 0.970241 3.332333 35 H 2.818291 2.309897 6.166542 3.354398 4.079621 36 H 2.444862 7.069620 10.607694 6.067708 6.742684 37 H 4.401714 8.659030 11.454895 6.682403 7.461347 38 H 6.752818 10.743096 12.811610 8.086332 9.006264 39 H 7.132254 9.720755 9.915394 5.845292 7.640935 40 H 4.942464 7.336545 8.079430 3.653713 5.734573 41 H 6.549047 4.517502 2.590358 2.240956 3.798210 42 H 8.766253 4.504243 2.599201 5.981048 5.959609 43 H 7.213614 2.558228 4.511695 5.761065 5.212718 44 H 3.693827 2.361781 6.320013 3.364400 2.061914 45 H 3.463058 3.928595 6.721021 2.639231 2.058744 46 H 4.304172 4.764831 5.537691 2.567536 5.210270 47 H 3.662491 4.472642 6.518828 3.901093 5.950924 48 H 4.709093 3.627987 4.794479 3.240244 5.187003 6 7 8 9 10 6 N 0.000000 7 N 2.273593 0.000000 8 N 4.768221 6.678454 0.000000 9 N 9.648278 11.867983 7.625556 0.000000 10 C 1.325278 1.360893 6.082303 10.651070 0.000000 11 C 2.213772 1.328549 5.788372 11.673006 2.090650 12 C 2.450253 3.607110 3.342716 9.972824 3.481109 13 C 3.224511 4.427159 2.995326 10.028909 4.245355 14 C 4.648983 5.874997 2.475830 10.044325 5.742116 15 C 5.687211 6.911511 3.140302 10.334310 6.734607 16 C 4.903211 6.478922 1.306949 8.888270 6.145743 17 C 6.270251 8.015139 2.314498 7.766001 7.545179 18 C 5.578948 7.548463 1.379407 6.862960 6.896625 19 C 8.706820 10.945684 6.471627 1.173733 9.771802 20 C 6.048196 8.193889 2.455638 5.400218 7.340729 21 C 7.048380 9.159806 3.741650 4.840615 8.296314 22 C 7.788745 9.965202 4.879486 3.523391 8.978315 23 C 7.659516 9.907544 5.084155 2.594282 8.806656 24 C 6.751951 9.024757 4.233249 3.511239 7.914027 25 C 5.891495 8.134633 2.851696 4.832899 7.140062 26 C 3.732568 4.212431 4.454678 11.391728 4.364193 27 C 4.037057 4.426410 5.233856 11.621394 4.461798 28 C 5.058557 4.895380 6.577599 12.954701 5.189860 29 C 5.742453 5.180339 7.233485 14.012579 5.785540 30 C 5.528157 4.985874 6.698349 13.832824 5.702472 31 C 4.590084 4.502655 5.369992 12.586681 5.027860 32 H 2.100738 2.151368 6.780274 10.588829 1.081327 33 H 3.238324 2.159606 6.166580 12.476781 3.151252 34 H 3.326832 5.254660 2.036738 8.210063 4.560673 35 H 5.114699 5.997552 3.327151 10.945196 6.095272 36 H 7.133208 8.852934 3.357862 7.725490 8.383496 37 H 7.448554 9.437752 4.092694 5.646525 8.685388 38 H 8.656521 10.787277 5.842476 3.510696 9.813118 39 H 6.948566 9.208660 4.869227 3.488867 8.032122 40 H 5.369721 7.582719 2.490925 5.646653 6.609604 41 H 3.892128 4.681949 4.998935 10.851248 4.403957 42 H 6.667438 5.877464 8.306153 15.028177 6.570713 43 H 6.326174 5.557637 7.448428 14.722595 6.432265 44 H 3.296263 3.933478 3.886307 10.750701 4.126441 45 H 2.607657 4.210253 2.732741 9.016843 3.812080 46 H 5.605278 7.061656 2.935478 9.587080 6.690636 47 H 6.650671 7.886444 3.463170 10.547469 7.734989 48 H 5.904825 6.825725 4.144996 11.281868 6.796724 11 12 13 14 15 11 C 0.000000 12 C 2.516964 0.000000 13 C 3.421516 1.548254 0.000000 14 C 4.747702 2.544808 1.568212 0.000000 15 C 5.877827 3.901922 2.547203 1.526593 0.000000 16 C 5.404105 2.905998 2.511303 1.499192 2.490109 17 C 7.023842 4.595953 4.759711 3.907533 4.743978 18 C 6.687850 4.266462 4.253390 3.663156 4.361204 19 C 10.672876 8.881489 8.935371 8.905227 9.230815 20 C 7.515908 5.264603 5.280409 4.922632 5.469258 21 C 8.512996 6.334107 6.543086 6.146619 6.764791 22 C 9.455623 7.414567 7.611060 7.341003 7.870592 23 C 9.521410 7.597160 7.642360 7.537437 7.914397 24 C 8.645683 6.736716 6.598668 6.584187 6.846080 25 C 7.610035 5.530629 5.338396 5.223247 5.544083 26 C 3.265144 2.519309 1.520093 2.536788 3.014512 27 C 3.844406 3.595051 2.532605 3.612819 3.650171 28 C 4.454297 4.743370 3.806145 4.753142 4.647667 29 C 4.605610 5.107465 4.349276 5.106640 5.107223 30 C 4.121698 4.414562 3.846898 4.413982 4.677488 31 C 3.424167 3.119575 2.558589 3.126931 3.665850 32 H 3.135019 4.469633 5.149709 6.657615 7.570301 33 H 1.080571 2.834996 3.682751 4.789215 5.933356 34 H 4.570924 2.612380 1.925108 2.518670 3.063143 35 H 4.753538 2.777268 2.167793 1.092603 2.149514 36 H 7.877420 5.525603 5.807589 4.944352 5.761657 37 H 8.707783 6.506590 6.842420 6.319204 7.048276 38 H 10.288496 8.287152 8.578479 8.275124 8.850043 39 H 8.941044 7.191746 6.937638 7.058300 7.184181 40 H 7.060455 5.027199 4.607131 4.591475 4.769702 41 H 4.276853 3.841198 2.732419 3.855262 3.773722 42 H 5.433377 6.158007 5.432879 6.154700 6.069395 43 H 4.669690 5.091949 4.695031 5.092591 5.408111 44 H 2.670467 1.089630 2.185110 2.724137 4.173862 45 H 3.290140 1.092298 2.172442 2.824437 4.203082 46 H 6.168943 4.196646 2.790749 2.167292 1.091783 47 H 6.791866 4.703992 3.503465 2.166242 1.091699 48 H 5.818131 4.228707 2.790920 2.166636 1.093455 16 17 18 19 20 16 C 0.000000 17 C 2.431978 0.000000 18 C 2.225365 1.375770 0.000000 19 C 7.725654 6.604413 5.689365 0.000000 20 C 3.587362 2.531849 1.462857 4.226605 0.000000 21 C 4.723457 3.011425 2.501277 3.712879 1.407537 22 C 5.975229 4.391539 3.769410 2.451923 2.426915 23 C 6.321915 5.207956 4.268747 1.420644 2.805965 24 C 5.531758 4.953357 3.760887 2.448261 2.427872 25 C 4.149909 3.779021 2.486878 3.711465 1.407721 26 C 3.851020 6.187281 5.745322 10.325451 6.773361 27 C 4.874452 7.220521 6.580909 10.620365 7.426335 28 C 6.119638 8.502353 7.928556 11.971662 8.806398 29 C 6.552964 8.923517 8.545479 12.988311 9.572000 30 C 5.837876 8.118908 7.928422 12.758294 9.083883 31 C 4.498153 6.754234 6.569246 11.493095 7.743567 32 H 6.993473 8.286470 7.538386 9.796786 7.804821 33 H 5.562551 7.221188 7.064534 11.440368 8.043160 34 H 2.515927 4.256390 3.257806 7.146312 3.862934 35 H 2.115095 4.242403 4.323250 9.791109 5.692038 36 H 3.491457 1.080847 2.219658 6.602514 2.937803 37 H 4.835825 2.706444 2.729117 4.579367 2.166061 38 H 6.865419 5.048612 4.643755 2.677884 3.410396 39 H 6.172699 5.898546 4.632007 2.671902 3.412096 40 H 3.765754 4.058267 2.688362 4.587752 2.155915 41 H 4.911274 7.159452 6.337014 9.895282 6.999217 42 H 7.615186 9.989108 9.622845 14.018223 10.646003 43 H 6.475558 8.655624 8.612112 13.629366 9.839893 44 H 3.136256 4.695085 4.681122 9.636481 5.835577 45 H 2.593276 3.811181 3.422189 7.918754 4.326317 46 H 2.763552 4.859064 4.188276 8.522318 5.058553 47 H 2.731827 4.633007 4.459347 9.436584 5.613825 48 H 3.440972 5.768729 5.409574 10.195956 6.508760 21 22 23 24 25 21 C 0.000000 22 C 1.382024 0.000000 23 C 2.414361 1.407903 0.000000 24 C 2.794273 2.434226 1.405962 0.000000 25 C 2.422046 2.794163 2.413956 1.383374 0.000000 26 C 8.055863 9.105041 9.068233 7.955737 6.736996 27 C 8.769528 9.691092 9.457973 8.231315 7.132622 28 C 10.150546 11.077895 10.828373 9.583366 8.503551 29 C 10.875235 11.901722 11.782609 10.596541 9.436774 30 C 10.318286 11.439796 11.481926 10.392926 9.150050 31 C 8.955075 10.095595 10.192189 9.152367 7.882094 32 H 8.710893 9.248529 8.958152 8.079314 7.467836 33 H 9.025701 10.062947 10.231361 9.381467 8.264630 34 H 5.211074 6.090741 5.911542 4.768016 3.586819 35 H 6.806091 8.072963 8.399621 7.533016 6.158303 36 H 2.899473 4.227654 5.277258 5.305628 4.315056 37 H 1.084590 2.129771 3.392415 3.878804 3.410199 38 H 2.144263 1.084591 2.163209 3.416506 3.878732 39 H 3.879271 3.416824 2.161194 1.085019 2.146368 40 H 3.403929 3.879085 3.399017 2.142206 1.084960 41 H 8.363936 9.171755 8.803768 7.521108 6.522423 42 H 11.955084 12.973515 12.829515 11.624243 10.483328 43 H 11.023266 12.196290 12.324906 11.285887 10.011888 44 H 6.803819 7.977344 8.314324 7.549191 6.299770 45 H 5.317793 6.385656 6.629646 5.869263 4.689841 46 H 6.416091 7.392987 7.268711 6.108079 4.887035 47 H 6.812559 7.956741 8.106804 7.135829 5.835302 48 H 7.822398 8.913241 8.903516 7.780552 6.507789 26 27 28 29 30 26 C 0.000000 27 C 1.395601 0.000000 28 C 2.408769 1.387617 0.000000 29 C 2.829238 2.433561 1.387695 0.000000 30 C 2.448245 2.790692 2.382441 1.388904 0.000000 31 C 1.397061 2.380301 2.719860 2.392292 1.385022 32 H 5.273606 5.176180 5.840145 6.539349 6.609262 33 H 3.321773 4.086184 4.513194 4.338692 3.611405 34 H 3.189407 3.600770 4.987203 5.872432 5.632763 35 H 2.731739 3.994882 4.935488 4.986222 4.046286 36 H 7.226658 8.287317 9.562139 9.945667 9.090190 37 H 8.356482 9.207234 10.569519 11.177892 10.498263 38 H 10.084887 10.716908 12.104416 12.896300 12.386690 39 H 8.185249 8.278536 9.583729 10.692603 10.629044 40 H 5.913504 6.191160 7.543264 8.530415 8.338801 41 H 2.150966 1.083293 2.148053 3.408019 3.873761 42 H 3.912887 3.409205 2.149498 1.083874 2.162165 43 H 3.414762 3.873656 3.379715 2.161815 1.083557 44 H 2.846607 4.118466 5.092581 5.167163 4.220359 45 H 3.457944 4.442306 5.684749 6.149608 5.482218 46 H 3.391139 3.712460 4.807054 5.527289 5.321196 47 H 4.002134 4.691984 5.594534 5.924442 5.399852 48 H 2.658871 3.117390 3.868481 4.229160 3.903194 31 32 33 34 35 31 C 0.000000 32 H 6.012379 0.000000 33 H 3.028379 4.167998 0.000000 34 H 4.432134 5.191247 5.151839 0.000000 35 H 2.794490 7.090716 4.550601 3.524509 0.000000 36 H 7.729250 9.098532 8.049078 5.293565 5.182602 37 H 9.117754 9.174856 9.120062 5.756715 6.826437 38 H 11.028396 10.062712 10.876136 7.121978 8.945527 39 H 9.460229 8.089473 9.740491 5.029596 8.069002 40 H 7.127394 6.960185 7.723457 2.764132 5.608445 41 H 3.371580 4.962200 4.741294 3.163511 4.484710 42 H 3.386587 7.254100 5.111325 6.925848 5.988228 43 H 2.136478 7.362708 3.947985 6.554633 4.524895 44 H 2.942990 5.173585 2.573443 3.555503 2.513777 45 H 4.158810 4.677783 3.724695 2.414120 3.218906 46 H 4.338646 7.412769 6.401441 2.626983 3.061285 47 H 4.440792 8.589710 6.763933 3.915130 2.496897 48 H 3.133535 7.641908 5.782846 3.689164 2.479175 36 37 38 39 40 36 H 0.000000 37 H 2.234538 0.000000 38 H 4.674282 2.453364 0.000000 39 H 6.328939 4.963780 4.312172 0.000000 40 H 4.799420 4.306884 4.963666 2.472775 0.000000 41 H 8.232912 8.913928 10.221282 7.462526 5.530496 42 H 11.006528 12.260470 13.972618 11.682398 9.557960 43 H 9.571577 11.117356 13.109315 11.576748 9.246605 44 H 5.541812 6.812101 8.785446 8.089897 5.875387 45 H 4.695183 5.488589 7.231681 6.412609 4.343197 46 H 5.889964 6.855648 8.417249 6.333658 4.010801 47 H 5.553230 7.001595 8.885050 7.548856 5.177331 48 H 6.785451 8.112040 9.905037 8.038264 5.663495 41 42 43 44 45 41 H 0.000000 42 H 4.291890 0.000000 43 H 4.956869 2.519814 0.000000 44 H 4.585285 6.176748 4.690945 0.000000 45 H 4.488388 7.210365 6.154764 1.767951 0.000000 46 H 3.517134 6.483698 6.166079 4.707111 4.356131 47 H 4.845614 6.832235 5.996239 4.827829 4.899980 48 H 3.430983 5.125625 4.637096 4.434188 4.763114 46 47 48 46 H 0.000000 47 H 1.773671 0.000000 48 H 1.775248 1.765420 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392008 0.0704429 0.0650960 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.9490565773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000916 0.000040 -0.000093 Rot= 1.000000 -0.000019 -0.000024 0.000023 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3113. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3591 3349. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3113. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3272 2983. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28435378 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 -0.000531145 -0.001082532 -0.001172040 2 9 -0.001645623 -0.000453312 0.001278921 3 9 -0.001312518 0.000395938 0.000736813 4 8 0.000941724 0.002541469 -0.001097863 5 7 0.002637503 -0.001660039 -0.000597148 6 7 -0.001621054 -0.002033163 0.002932792 7 7 -0.003633071 -0.001983197 -0.001648732 8 7 -0.000774741 0.000467367 0.000509182 9 7 -0.006529041 0.005138682 -0.005769006 10 6 -0.003927036 0.000846683 -0.002969372 11 6 0.005443186 0.004951080 0.004131436 12 6 0.002411439 -0.001181759 0.000031162 13 6 0.000224547 -0.001269936 -0.001034408 14 6 0.002275261 0.000537152 -0.000091444 15 6 -0.001488177 0.000118348 -0.000552756 16 6 -0.000511132 0.001643375 0.000773798 17 6 0.000716693 0.000410732 0.000063726 18 6 0.000035542 -0.001227896 -0.000030984 19 6 0.007714913 -0.006659356 0.006854333 20 6 0.002226022 -0.001163928 0.001351026 21 6 0.000676022 -0.000349969 -0.003859816 22 6 0.002955840 -0.000965478 -0.000983202 23 6 -0.002403750 0.001881448 -0.001475123 24 6 -0.000466820 -0.000182417 0.002665205 25 6 -0.003421357 0.001731079 0.000664263 26 6 -0.001849478 -0.000719245 -0.001115623 27 6 0.000196835 -0.000728825 -0.001451026 28 6 0.000385815 -0.000253553 -0.000222742 29 6 0.002172746 -0.000594790 -0.000764705 30 6 -0.000270410 0.000187967 0.000825090 31 6 0.002428530 0.000684199 0.000942416 32 1 -0.000130024 0.000001795 0.000007690 33 1 -0.000067581 0.000281094 -0.001983656 34 1 -0.000542774 -0.001637177 0.001808488 35 1 -0.001107380 0.000696116 -0.000016147 36 1 0.000338103 0.000349391 -0.000133471 37 1 -0.000505701 0.000509753 0.000074680 38 1 0.000358251 -0.000213294 0.000121888 39 1 -0.000046516 -0.000011241 0.000344409 40 1 -0.000317294 0.000016905 0.000259869 41 1 -0.000180349 0.000868838 0.000108966 42 1 0.000107812 -0.000111537 0.000038855 43 1 -0.000372352 0.000027540 0.000005139 44 1 -0.001264260 0.001122142 -0.000420272 45 1 0.000003903 -0.000313137 0.000322409 46 1 0.000232252 0.000215977 -0.000113726 47 1 -0.000217068 -0.000608354 0.000441837 48 1 0.000653711 -0.000220936 0.000208870 ------------------------------------------------------------------- Cartesian Forces: Max 0.007714913 RMS 0.001948125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010088745 RMS 0.001072965 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 22 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 ITU= 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01535157 RMS(Int)= 0.00004781 Iteration 2 RMS(Cart)= 0.00008150 RMS(Int)= 0.00000678 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29819 -0.00070 0.00000 -0.00348 -0.00348 3.29471 R2 3.23433 0.00064 0.00000 0.00316 0.00316 3.23749 R3 2.56679 0.00184 0.00000 0.00914 0.00914 2.57593 R4 2.54916 -0.00155 0.00000 -0.00767 -0.00767 2.54149 R5 2.66393 -0.00008 0.00000 -0.00041 -0.00041 2.66352 R6 1.83349 0.00238 0.00000 0.01181 0.01181 1.84530 R7 2.57117 -0.00280 0.00000 -0.01389 -0.01388 2.55729 R8 2.54556 0.00237 0.00000 0.01174 0.01175 2.55731 R9 2.73347 -0.00071 0.00000 -0.00352 -0.00352 2.72996 R10 2.50441 0.00091 0.00000 0.00453 0.00453 2.50894 R11 2.57171 -0.00116 0.00000 -0.00575 -0.00576 2.56595 R12 2.51059 -0.00640 0.00000 -0.03173 -0.03174 2.47886 R13 2.46978 0.00013 0.00000 0.00066 0.00066 2.47044 R14 2.60670 -0.00033 0.00000 -0.00163 -0.00163 2.60507 R15 2.21803 -0.01009 0.00000 -0.05000 -0.05000 2.16803 R16 2.04341 -0.00012 0.00000 -0.00062 -0.00062 2.04279 R17 2.04198 0.00097 0.00000 0.00481 0.00481 2.04679 R18 2.92578 -0.00010 0.00000 -0.00048 -0.00048 2.92530 R19 2.05910 0.00169 0.00000 0.00838 0.00838 2.06748 R20 2.06414 0.00041 0.00000 0.00204 0.00204 2.06618 R21 2.96349 -0.00042 0.00000 -0.00207 -0.00207 2.96142 R22 2.87256 -0.00062 0.00000 -0.00307 -0.00307 2.86949 R23 2.88484 0.00039 0.00000 0.00194 0.00194 2.88678 R24 2.83306 0.00022 0.00000 0.00107 0.00107 2.83414 R25 2.06472 0.00127 0.00000 0.00629 0.00629 2.07101 R26 2.06317 0.00003 0.00000 0.00017 0.00017 2.06334 R27 2.06301 0.00056 0.00000 0.00275 0.00275 2.06577 R28 2.06633 -0.00022 0.00000 -0.00111 -0.00111 2.06522 R29 2.59983 -0.00023 0.00000 -0.00116 -0.00116 2.59867 R30 2.04250 -0.00032 0.00000 -0.00156 -0.00156 2.04094 R31 2.76440 0.00042 0.00000 0.00207 0.00207 2.76647 R32 2.68463 0.00211 0.00000 0.01045 0.01045 2.69508 R33 2.65986 -0.00298 0.00000 -0.01477 -0.01477 2.64509 R34 2.66021 -0.00360 0.00000 -0.01783 -0.01783 2.64238 R35 2.61165 0.00127 0.00000 0.00628 0.00628 2.61793 R36 2.04958 0.00065 0.00000 0.00322 0.00322 2.05280 R37 2.66055 -0.00307 0.00000 -0.01520 -0.01520 2.64535 R38 2.04958 0.00006 0.00000 0.00028 0.00028 2.04986 R39 2.65688 -0.00235 0.00000 -0.01165 -0.01165 2.64524 R40 2.61420 0.00129 0.00000 0.00640 0.00640 2.62059 R41 2.05039 -0.00016 0.00000 -0.00078 -0.00078 2.04960 R42 2.05028 -0.00032 0.00000 -0.00158 -0.00158 2.04870 R43 2.63730 0.00033 0.00000 0.00162 0.00162 2.63893 R44 2.64006 -0.00177 0.00000 -0.00877 -0.00877 2.63129 R45 2.62222 -0.00089 0.00000 -0.00443 -0.00443 2.61779 R46 2.04713 -0.00061 0.00000 -0.00302 -0.00302 2.04411 R47 2.62236 -0.00103 0.00000 -0.00510 -0.00510 2.61727 R48 2.62465 0.00175 0.00000 0.00865 0.00865 2.63330 R49 2.04822 -0.00006 0.00000 -0.00031 -0.00031 2.04792 R50 2.61731 0.00024 0.00000 0.00118 0.00118 2.61849 R51 2.04763 0.00028 0.00000 0.00140 0.00140 2.04902 A1 1.56059 -0.00031 0.00000 -0.00153 -0.00154 1.55905 A2 1.85898 0.00022 0.00000 0.00107 0.00107 1.86005 A3 1.91443 0.00095 0.00000 0.00470 0.00471 1.91915 A4 2.12162 -0.00083 0.00000 -0.00413 -0.00413 2.11749 A5 2.24349 -0.00011 0.00000 -0.00055 -0.00056 2.24293 A6 1.78039 -0.00334 0.00000 -0.01657 -0.01655 1.76384 A7 1.78078 -0.00120 0.00000 -0.00593 -0.00596 1.77482 A8 1.95198 0.00065 0.00000 0.00324 0.00324 1.95522 A9 2.01829 0.00276 0.00000 0.01368 0.01367 2.03196 A10 2.11646 -0.00139 0.00000 -0.00687 -0.00686 2.10960 A11 2.14843 -0.00138 0.00000 -0.00682 -0.00681 2.14162 A12 1.93033 0.00088 0.00000 0.00434 0.00432 1.93465 A13 2.13197 0.00052 0.00000 0.00256 0.00254 2.13452 A14 2.21801 -0.00124 0.00000 -0.00613 -0.00615 2.21186 A15 1.96831 -0.00025 0.00000 -0.00124 -0.00124 1.96707 A16 1.88421 -0.00031 0.00000 -0.00155 -0.00155 1.88265 A17 1.87714 0.00041 0.00000 0.00203 0.00203 1.87917 A18 1.93134 -0.00000 0.00000 -0.00002 -0.00002 1.93132 A19 1.91122 0.00008 0.00000 0.00040 0.00040 1.91162 A20 1.88923 0.00010 0.00000 0.00047 0.00047 1.88970 A21 1.92247 -0.00024 0.00000 -0.00120 -0.00120 1.92127 A22 1.91599 0.00065 0.00000 0.00320 0.00320 1.91920 A23 1.85999 0.00038 0.00000 0.00186 0.00186 1.86185 A24 1.91085 -0.00022 0.00000 -0.00111 -0.00111 1.90974 A25 1.92649 -0.00047 0.00000 -0.00234 -0.00234 1.92414 A26 1.92762 -0.00006 0.00000 -0.00031 -0.00032 1.92730 A27 1.93342 0.00037 0.00000 0.00184 0.00184 1.93526 A28 1.91795 0.00060 0.00000 0.00299 0.00299 1.92095 A29 1.88106 -0.00021 0.00000 -0.00103 -0.00103 1.88003 A30 1.93316 -0.00073 0.00000 -0.00363 -0.00363 1.92952 A31 1.90560 0.00012 0.00000 0.00060 0.00060 1.90620 A32 1.89135 -0.00016 0.00000 -0.00077 -0.00077 1.89058 A33 1.93093 -0.00039 0.00000 -0.00195 -0.00195 1.92897 A34 1.92955 0.00016 0.00000 0.00081 0.00081 1.93036 A35 1.92827 0.00028 0.00000 0.00141 0.00141 1.92968 A36 1.89621 -0.00001 0.00000 -0.00003 -0.00003 1.89618 A37 1.89645 -0.00028 0.00000 -0.00139 -0.00139 1.89506 A38 1.88121 0.00024 0.00000 0.00118 0.00118 1.88239 A39 1.98694 -0.00004 0.00000 -0.00021 -0.00021 1.98673 A40 2.13643 0.00007 0.00000 0.00036 0.00036 2.13679 A41 2.15890 -0.00000 0.00000 -0.00002 -0.00002 2.15888 A42 1.93026 0.00052 0.00000 0.00258 0.00257 1.93283 A43 2.10375 -0.00021 0.00000 -0.00105 -0.00105 2.10270 A44 2.24902 -0.00032 0.00000 -0.00156 -0.00156 2.24745 A45 1.99476 -0.00081 0.00000 -0.00399 -0.00400 1.99077 A46 2.08571 0.00066 0.00000 0.00327 0.00327 2.08898 A47 2.20270 0.00015 0.00000 0.00072 0.00073 2.20343 A48 2.11591 0.00010 0.00000 0.00049 0.00049 2.11640 A49 2.09542 0.00041 0.00000 0.00206 0.00206 2.09747 A50 2.07183 -0.00051 0.00000 -0.00254 -0.00254 2.06928 A51 2.11035 0.00041 0.00000 0.00203 0.00203 2.11238 A52 2.09732 -0.00043 0.00000 -0.00213 -0.00213 2.09519 A53 2.07550 0.00002 0.00000 0.00009 0.00009 2.07559 A54 2.09179 0.00033 0.00000 0.00162 0.00162 2.09340 A55 2.09926 0.00028 0.00000 0.00136 0.00136 2.10062 A56 2.09211 -0.00060 0.00000 -0.00298 -0.00298 2.08913 A57 2.09768 0.00024 0.00000 0.00120 0.00120 2.09888 A58 2.09487 0.00069 0.00000 0.00340 0.00340 2.09827 A59 2.09063 -0.00093 0.00000 -0.00460 -0.00460 2.08603 A60 2.09195 0.00044 0.00000 0.00219 0.00219 2.09414 A61 2.09109 -0.00054 0.00000 -0.00267 -0.00267 2.08842 A62 2.10014 0.00010 0.00000 0.00048 0.00048 2.10062 A63 2.10981 0.00026 0.00000 0.00131 0.00131 2.11112 A64 2.08003 -0.00038 0.00000 -0.00190 -0.00190 2.07813 A65 2.09335 0.00012 0.00000 0.00059 0.00059 2.09394 A66 2.10374 0.00113 0.00000 0.00560 0.00560 2.10934 A67 2.13854 -0.00177 0.00000 -0.00879 -0.00879 2.12975 A68 2.04089 0.00065 0.00000 0.00320 0.00320 2.04409 A69 2.09214 0.00009 0.00000 0.00044 0.00045 2.09259 A70 2.09195 -0.00019 0.00000 -0.00093 -0.00094 2.09101 A71 2.09898 0.00010 0.00000 0.00052 0.00051 2.09950 A72 2.06910 0.00013 0.00000 0.00063 0.00063 2.06974 A73 2.07549 -0.00017 0.00000 -0.00084 -0.00084 2.07465 A74 2.13858 0.00004 0.00000 0.00021 0.00021 2.13879 A75 2.06289 -0.00027 0.00000 -0.00132 -0.00133 2.06157 A76 2.10046 -0.00002 0.00000 -0.00008 -0.00008 2.10038 A77 2.11979 0.00028 0.00000 0.00141 0.00141 2.12120 A78 2.08006 0.00001 0.00000 0.00006 0.00006 2.08012 A79 2.11965 0.00018 0.00000 0.00088 0.00088 2.12053 A80 2.08343 -0.00019 0.00000 -0.00093 -0.00093 2.08250 A81 2.07915 -0.00057 0.00000 -0.00281 -0.00281 2.07634 A82 2.05171 0.00110 0.00000 0.00546 0.00546 2.05717 A83 2.15173 -0.00052 0.00000 -0.00259 -0.00259 2.14915 A84 3.15156 -0.00086 0.00000 -0.00427 -0.00427 3.14729 A85 3.15906 -0.00112 0.00000 -0.00557 -0.00557 3.15349 D1 -0.01227 0.00048 0.00000 0.00238 0.00238 -0.00989 D2 -3.10944 -0.00018 0.00000 -0.00089 -0.00090 -3.11034 D3 0.01855 -0.00065 0.00000 -0.00321 -0.00321 0.01534 D4 -3.10538 -0.00022 0.00000 -0.00110 -0.00110 -3.10649 D5 1.16142 0.00059 0.00000 0.00292 0.00292 1.16433 D6 -0.94398 0.00061 0.00000 0.00301 0.00301 -0.94097 D7 -3.03177 0.00011 0.00000 0.00055 0.00054 -3.03123 D8 0.02678 -0.00111 0.00000 -0.00551 -0.00547 0.02130 D9 3.08412 -0.00106 0.00000 -0.00524 -0.00520 3.07892 D10 -0.03371 0.00130 0.00000 0.00644 0.00648 -0.02723 D11 -3.09917 -0.00068 0.00000 -0.00336 -0.00336 -3.10253 D12 -3.08350 0.00128 0.00000 0.00633 0.00637 -3.07713 D13 0.13423 -0.00070 0.00000 -0.00347 -0.00347 0.13076 D14 -1.39130 -0.00038 0.00000 -0.00189 -0.00189 -1.39319 D15 2.75269 0.00001 0.00000 0.00004 0.00003 2.75272 D16 0.71771 -0.00016 0.00000 -0.00078 -0.00078 0.71694 D17 1.64882 -0.00027 0.00000 -0.00134 -0.00134 1.64748 D18 -0.49038 0.00012 0.00000 0.00059 0.00059 -0.48980 D19 -2.52536 -0.00005 0.00000 -0.00022 -0.00022 -2.52558 D20 -0.01227 0.00048 0.00000 0.00240 0.00241 -0.00985 D21 3.12701 0.00035 0.00000 0.00174 0.00174 3.12875 D22 -0.00689 0.00027 0.00000 0.00134 0.00133 -0.00556 D23 3.13707 0.00041 0.00000 0.00201 0.00201 3.13908 D24 0.02401 -0.00098 0.00000 -0.00486 -0.00482 0.01919 D25 3.08480 0.00122 0.00000 0.00606 0.00606 3.09086 D26 0.00226 -0.00016 0.00000 -0.00078 -0.00078 0.00148 D27 3.09878 0.00052 0.00000 0.00255 0.00255 3.10133 D28 0.01265 -0.00037 0.00000 -0.00183 -0.00183 0.01082 D29 -3.13370 -0.00029 0.00000 -0.00142 -0.00142 -3.13512 D30 1.14569 0.00028 0.00000 0.00139 0.00139 1.14708 D31 -3.02901 0.00078 0.00000 0.00389 0.00389 -3.02512 D32 -0.90351 0.00025 0.00000 0.00125 0.00125 -0.90226 D33 -3.02493 -0.00030 0.00000 -0.00148 -0.00148 -3.02641 D34 -0.91644 0.00021 0.00000 0.00102 0.00102 -0.91542 D35 1.20905 -0.00033 0.00000 -0.00161 -0.00161 1.20744 D36 -0.94376 -0.00013 0.00000 -0.00066 -0.00066 -0.94441 D37 1.16473 0.00037 0.00000 0.00184 0.00184 1.16657 D38 -2.99296 -0.00016 0.00000 -0.00079 -0.00079 -2.99375 D39 -0.97592 -0.00008 0.00000 -0.00040 -0.00040 -0.97632 D40 1.16587 -0.00034 0.00000 -0.00171 -0.00171 1.16416 D41 -3.05962 -0.00032 0.00000 -0.00157 -0.00157 -3.06118 D42 -3.08833 -0.00005 0.00000 -0.00023 -0.00023 -3.08856 D43 -0.94654 -0.00031 0.00000 -0.00153 -0.00153 -0.94808 D44 1.11116 -0.00028 0.00000 -0.00139 -0.00139 1.10976 D45 1.07004 0.00073 0.00000 0.00363 0.00363 1.07367 D46 -3.07136 0.00047 0.00000 0.00232 0.00232 -3.06904 D47 -1.01366 0.00050 0.00000 0.00246 0.00246 -1.01120 D48 -0.00458 0.00037 0.00000 0.00185 0.00185 -0.00272 D49 3.13227 0.00087 0.00000 0.00432 0.00432 3.13659 D50 2.08281 0.00004 0.00000 0.00022 0.00022 2.08303 D51 -1.06353 0.00054 0.00000 0.00269 0.00269 -1.06084 D52 -2.08482 -0.00059 0.00000 -0.00293 -0.00293 -2.08774 D53 1.05203 -0.00009 0.00000 -0.00046 -0.00046 1.05157 D54 1.04852 0.00003 0.00000 0.00014 0.00014 1.04866 D55 -3.13328 -0.00013 0.00000 -0.00065 -0.00065 -3.13392 D56 -1.05233 0.00045 0.00000 0.00224 0.00224 -1.05010 D57 -1.08442 -0.00049 0.00000 -0.00243 -0.00243 -1.08684 D58 1.01698 -0.00065 0.00000 -0.00322 -0.00322 1.01376 D59 3.09792 -0.00007 0.00000 -0.00033 -0.00033 3.09759 D60 3.11739 0.00007 0.00000 0.00036 0.00036 3.11776 D61 -1.06440 -0.00009 0.00000 -0.00043 -0.00043 -1.06483 D62 1.01654 0.00050 0.00000 0.00246 0.00246 1.01900 D63 2.19157 0.00032 0.00000 0.00159 0.00159 2.19317 D64 -0.90118 -0.00040 0.00000 -0.00201 -0.00200 -0.90319 D65 -1.94967 0.00071 0.00000 0.00351 0.00351 -1.94616 D66 1.24076 -0.00002 0.00000 -0.00009 -0.00009 1.24067 D67 0.14027 0.00032 0.00000 0.00159 0.00159 0.14186 D68 -2.95249 -0.00041 0.00000 -0.00201 -0.00201 -2.95449 D69 -0.02169 0.00072 0.00000 0.00359 0.00358 -0.01811 D70 3.12503 0.00063 0.00000 0.00314 0.00314 3.12817 D71 3.10036 0.00026 0.00000 0.00127 0.00127 3.10163 D72 -0.03610 0.00017 0.00000 0.00082 0.00082 -0.03528 D73 3.00225 0.00003 0.00000 0.00013 0.00013 3.00238 D74 -0.13069 -0.00014 0.00000 -0.00068 -0.00068 -0.13137 D75 -0.14471 0.00012 0.00000 0.00058 0.00058 -0.14413 D76 3.00553 -0.00005 0.00000 -0.00023 -0.00023 3.00530 D77 -3.13665 -0.00015 0.00000 -0.00077 -0.00077 -3.13741 D78 -0.00136 -0.00024 0.00000 -0.00121 -0.00121 -0.00257 D79 -0.00359 0.00001 0.00000 0.00005 0.00005 -0.00354 D80 3.13170 -0.00008 0.00000 -0.00039 -0.00040 3.13130 D81 3.13289 0.00021 0.00000 0.00104 0.00104 3.13393 D82 -0.01038 0.00009 0.00000 0.00044 0.00044 -0.00994 D83 -0.00027 0.00005 0.00000 0.00024 0.00024 -0.00003 D84 3.13965 -0.00007 0.00000 -0.00036 -0.00036 3.13929 D85 0.00628 -0.00010 0.00000 -0.00049 -0.00049 0.00579 D86 3.13905 0.00000 0.00000 0.00002 0.00002 3.13907 D87 -3.12908 -0.00001 0.00000 -0.00004 -0.00004 -3.12912 D88 0.00369 0.00009 0.00000 0.00047 0.00047 0.00416 D89 3.13512 0.00015 0.00000 0.00073 0.00073 3.13585 D90 -0.00514 0.00014 0.00000 0.00070 0.00070 -0.00444 D91 0.00231 0.00004 0.00000 0.00020 0.00020 0.00252 D92 -3.13794 0.00003 0.00000 0.00017 0.00017 -3.13777 D93 -3.13892 -0.00009 0.00000 -0.00044 -0.00044 -3.13936 D94 0.00330 -0.00003 0.00000 -0.00015 -0.00015 0.00315 D95 0.00134 -0.00008 0.00000 -0.00041 -0.00041 0.00093 D96 -3.13963 -0.00002 0.00000 -0.00012 -0.00012 -3.13975 D97 0.00134 -0.00001 0.00000 -0.00004 -0.00004 0.00130 D98 -3.13856 0.00011 0.00000 0.00056 0.00056 -3.13800 D99 -3.14088 -0.00007 0.00000 -0.00034 -0.00034 -3.14121 D100 0.00240 0.00005 0.00000 0.00027 0.00027 0.00267 D101 3.13199 0.00043 0.00000 0.00215 0.00217 3.13416 D102 0.00672 0.00005 0.00000 0.00027 0.00028 0.00700 D103 -0.00511 -0.00003 0.00000 -0.00015 -0.00015 -0.00526 D104 -3.13038 -0.00041 0.00000 -0.00203 -0.00204 -3.13242 D105 0.05064 -0.00090 0.00000 -0.00447 -0.00446 0.04618 D106 -3.12902 -0.00045 0.00000 -0.00223 -0.00222 -3.13125 D107 -3.09554 -0.00042 0.00000 -0.00208 -0.00207 -3.09761 D108 0.00799 0.00003 0.00000 0.00016 0.00016 0.00815 D109 -3.14135 -0.00003 0.00000 -0.00017 -0.00017 -3.14152 D110 -0.00450 0.00005 0.00000 0.00026 0.00026 -0.00424 D111 -0.01615 0.00034 0.00000 0.00171 0.00171 -0.01444 D112 3.12070 0.00043 0.00000 0.00214 0.00214 3.12284 D113 -3.13492 -0.00000 0.00000 -0.00001 -0.00001 -3.13493 D114 -0.00315 0.00011 0.00000 0.00053 0.00053 -0.00261 D115 0.01143 -0.00009 0.00000 -0.00044 -0.00044 0.01099 D116 -3.13998 0.00002 0.00000 0.00010 0.00010 -3.13988 D117 -0.00847 0.00009 0.00000 0.00045 0.00045 -0.00803 D118 3.12289 0.00021 0.00000 0.00106 0.00106 3.12395 D119 -3.14013 -0.00002 0.00000 -0.00009 -0.00009 -3.14022 D120 -0.00877 0.00011 0.00000 0.00052 0.00052 -0.00825 D121 3.10295 0.00035 0.00000 0.00171 0.00172 3.10467 D122 -0.00113 -0.00007 0.00000 -0.00033 -0.00033 -0.00146 D123 -0.02862 0.00022 0.00000 0.00110 0.00111 -0.02752 D124 -3.13271 -0.00019 0.00000 -0.00094 -0.00094 -3.13365 Item Value Threshold Converged? Maximum Force 0.010089 0.000002 NO RMS Force 0.001073 0.000001 NO Maximum Displacement 0.076042 0.000006 NO RMS Displacement 0.015334 0.000004 NO Predicted change in Energy=-1.750273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.862290 8.182923 6.726382 2 9 0 -1.871470 10.878625 2.982434 3 9 0 2.373349 9.430030 -0.076624 4 8 0 1.174848 8.332207 4.431296 5 7 0 1.106872 11.240587 4.997102 6 7 0 2.346950 10.976724 5.470282 7 7 0 2.323327 12.910622 4.257684 8 7 0 -0.474871 7.268102 6.494066 9 7 0 3.554361 4.016530 12.072721 10 6 0 3.025726 12.016098 4.999442 11 6 0 1.123887 12.379616 4.266579 12 6 0 0.013812 10.317953 5.199396 13 6 0 0.038706 9.134256 4.202126 14 6 0 -1.263330 8.279534 4.375331 15 6 0 -1.238990 7.058209 3.458054 16 6 0 -1.416583 7.859826 5.806988 17 6 0 -2.130271 7.456679 8.094514 18 6 0 -0.854970 7.035808 7.798653 19 6 0 2.812706 4.529264 11.363293 20 6 0 0.078198 6.386711 8.721166 21 6 0 -0.205618 6.282849 10.087871 22 6 0 0.683148 5.671955 10.957408 23 6 0 1.889741 5.153273 10.472945 24 6 0 2.184804 5.252839 9.108225 25 6 0 1.284985 5.862953 8.247304 26 6 0 0.148985 9.649297 2.777934 27 6 0 1.237458 9.304540 1.973900 28 6 0 1.313557 9.778529 0.674468 29 6 0 0.339203 10.591618 0.119724 30 6 0 -0.748001 10.949686 0.914433 31 6 0 -0.819368 10.476313 2.214754 32 1 0 4.080365 12.130135 5.207515 33 1 0 0.227908 12.795864 3.822616 34 1 0 1.052721 7.920286 5.308189 35 1 0 -2.116513 8.913742 4.109017 36 1 0 -2.675103 7.363253 9.022345 37 1 0 -1.131752 6.689998 10.483521 38 1 0 0.453164 5.599542 12.015009 39 1 0 3.118255 4.850192 8.730192 40 1 0 1.512190 5.936993 7.189844 41 1 0 2.010961 8.657241 2.364751 42 1 0 0.434096 10.940956 -0.901739 43 1 0 -1.533837 11.596830 0.541117 44 1 0 -0.920704 10.879562 5.108557 45 1 0 0.086468 9.936361 6.221443 46 1 0 -0.381770 6.422743 3.689439 47 1 0 -2.152483 6.469650 3.576882 48 1 0 -1.172185 7.365509 2.411410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.718652 0.000000 3 F 8.674565 5.429065 0.000000 4 O 4.646309 4.226523 4.791969 0.000000 5 N 5.300374 3.613921 5.533965 2.963685 0.000000 6 N 6.043119 4.898375 5.758570 3.073563 1.353261 7 N 7.438832 4.832349 5.559069 4.723455 2.194429 8 N 2.567224 5.226656 7.480659 2.847615 4.530282 9 N 9.333573 12.615915 13.353178 9.092773 10.403922 10 C 7.234935 5.417075 5.734091 4.161682 2.069643 11 C 6.289075 3.588058 5.396724 4.051080 1.353270 12 C 3.893841 2.963707 5.847410 2.425112 1.444630 13 C 3.961398 2.859938 4.883211 1.409476 2.491906 14 C 2.844898 3.010859 5.862506 2.439389 3.843474 15 C 3.818644 3.901516 5.582874 2.897738 5.036271 16 C 1.743486 4.159108 7.172588 2.971731 4.295729 17 C 1.713204 6.157114 9.536467 5.010940 5.864386 18 C 2.548524 6.244716 8.841625 4.140037 5.420118 19 C 8.188758 11.510634 12.453202 8.074499 9.406387 20 C 3.981459 7.543975 9.588046 4.836381 6.203785 21 C 4.686982 8.624584 10.948643 6.172713 7.226183 22 C 6.064377 9.860816 11.778360 7.064619 8.167891 23 C 6.767371 10.150573 11.393768 6.864271 8.225153 24 C 6.303311 9.253548 10.091874 5.690007 7.342779 25 C 4.989524 7.927107 9.121203 4.546566 6.286055 26 C 5.177670 2.373880 3.625517 2.349623 2.893866 27 C 6.375894 3.627715 2.347477 2.643510 3.592363 28 C 7.523916 4.084276 1.344898 4.028007 4.567876 29 C 7.726531 3.628299 2.350657 4.938916 4.979888 30 C 6.775244 2.354540 3.610315 4.787157 4.493702 31 C 5.457833 1.363123 4.066764 3.672485 3.469290 32 H 8.129446 6.476233 6.174674 4.844461 3.110824 33 H 6.265812 2.964641 5.579948 4.603414 2.137962 34 H 4.172236 4.765690 5.746268 0.976491 3.335282 35 H 2.817956 2.278157 6.159952 3.357843 4.073465 36 H 2.445065 7.034500 10.608943 6.069491 6.748306 37 H 4.397691 8.623114 11.459065 6.681817 7.471285 38 H 6.755418 10.717278 12.828380 8.093268 9.027721 39 H 7.133672 9.709587 9.954387 5.863597 7.669340 40 H 4.939137 7.319234 8.108296 3.668847 5.753304 41 H 6.557238 4.515456 2.586279 2.252852 3.797410 42 H 8.755634 4.517335 2.593147 5.982938 5.944639 43 H 7.188675 2.567069 4.510291 5.755713 5.191922 44 H 3.695805 2.329025 6.311738 3.367349 2.062480 45 H 3.467662 3.900328 6.719512 2.638656 2.059428 46 H 4.298166 4.751204 5.551368 2.572832 5.209381 47 H 3.654925 4.457735 6.526493 3.907720 5.949980 48 H 4.705698 3.627265 4.798268 3.243919 5.186148 6 7 8 9 10 6 N 0.000000 7 N 2.282742 0.000000 8 N 4.771236 6.683513 0.000000 9 N 9.669248 11.903576 7.611099 0.000000 10 C 1.327676 1.357845 6.085355 10.691297 0.000000 11 C 2.216504 1.311756 5.800457 11.695481 2.070321 12 C 2.439445 3.597584 3.349115 9.974268 3.463424 13 C 3.214172 4.414014 2.999880 10.024830 4.226467 14 C 4.637659 5.858748 2.476631 10.031608 5.722537 15 C 5.680034 6.897844 3.137722 10.317001 6.718955 16 C 4.898225 6.472852 1.307301 8.873592 6.136843 17 C 6.270791 8.018809 2.310269 7.744404 7.546660 18 C 5.586092 7.559991 1.378544 6.842945 6.906423 19 C 8.747243 10.998924 6.482188 1.147274 9.828360 20 C 6.064958 8.217341 2.458193 5.379069 7.364045 21 C 7.061883 9.182266 3.736128 4.818016 8.318884 22 C 7.811361 9.998739 4.879560 3.496888 9.012945 23 C 7.690791 9.949570 5.088749 2.573408 8.851445 24 C 6.784083 9.065792 4.238983 3.491760 7.958073 25 C 5.915258 8.164855 2.854011 4.815928 7.172167 26 C 3.720464 4.189709 4.457457 11.389369 4.337337 27 C 4.031359 4.404385 5.245097 11.632595 4.438959 28 C 5.050089 4.865088 6.585472 12.966958 5.161748 29 C 5.727811 5.141715 7.234687 14.015818 5.749626 30 C 5.507741 4.945265 6.690364 13.823399 5.662645 31 C 4.568856 4.469447 5.359459 12.571309 4.991010 32 H 2.098601 2.144416 6.785628 10.641350 1.081000 33 H 3.242593 2.143183 6.179538 12.498249 3.133806 34 H 3.323119 5.255612 2.040878 8.201000 4.556726 35 H 5.102102 5.975728 3.330403 10.934445 6.071252 36 H 7.134098 8.857742 3.352949 7.701401 8.386428 37 H 7.457208 9.454881 4.084293 5.624291 8.702131 38 H 8.679514 10.822453 5.841759 3.482339 9.849287 39 H 6.982573 9.252339 4.874126 3.472417 8.079435 40 H 5.390047 7.608351 2.490857 5.630375 6.636578 41 H 3.890657 4.666049 5.016006 10.870280 4.387855 42 H 6.653040 5.836816 8.307467 15.033973 6.534250 43 H 6.304102 5.515128 7.436188 14.708114 6.390780 44 H 3.289050 3.920832 3.893719 10.752999 4.108276 45 H 2.599304 4.207864 2.740261 9.017103 3.802346 46 H 5.599648 7.052164 2.930739 9.568825 6.679278 47 H 6.644064 7.872895 3.458594 10.524502 7.720144 48 H 5.897617 6.809964 4.142923 11.264849 6.778521 11 12 13 14 15 11 C 0.000000 12 C 2.520489 0.000000 13 C 3.422592 1.548000 0.000000 14 C 4.745662 2.542701 1.567114 0.000000 15 C 5.878288 3.902270 2.548749 1.527620 0.000000 16 C 5.408822 2.908193 2.513487 1.499761 2.488296 17 C 7.034055 4.600619 4.761240 3.906532 4.738134 18 C 6.704305 4.275909 4.258773 3.665071 4.357611 19 C 10.716506 8.907096 8.954515 8.916850 9.236049 20 C 7.540008 5.278417 5.288883 4.926334 5.466831 21 C 8.533791 6.342508 6.544632 6.143176 6.754518 22 C 9.484416 7.428863 7.618180 7.342477 7.864898 23 C 9.556440 7.615993 7.654915 7.542961 7.913686 24 C 8.680900 6.756296 6.613693 6.591722 6.848807 25 C 7.637998 5.545507 5.349588 5.227422 5.544005 26 C 3.259009 2.515721 1.518471 2.534278 3.017081 27 C 3.837364 3.595571 2.535940 3.615446 3.658075 28 C 4.439019 4.738701 3.805878 4.752233 4.654459 29 C 4.583565 5.097434 4.345136 5.101375 5.110784 30 C 4.097016 4.397766 3.837137 4.401488 4.674898 31 C 3.407167 3.102797 2.546970 3.113042 3.661327 32 H 3.112614 4.452069 5.130410 6.638880 7.555169 33 H 1.083117 2.842780 3.686081 4.788165 5.933412 34 H 4.579917 2.615335 1.930110 2.522573 3.068895 35 H 4.747347 2.774711 2.168471 1.095931 2.153324 36 H 7.887555 5.529508 5.808245 4.942409 5.754720 37 H 8.724106 6.511248 6.841074 6.312996 7.035926 38 H 10.317821 8.301146 8.585285 8.276073 8.843787 39 H 8.977392 7.211137 6.952712 7.065656 7.187236 40 H 7.085453 5.039825 4.617370 4.594834 4.769945 41 H 4.273163 3.844708 2.737386 3.860839 3.783438 42 H 5.408980 6.147244 5.428622 6.149138 6.073116 43 H 4.642770 5.072505 4.684031 5.077285 5.403197 44 H 2.671973 1.094064 2.188190 2.723079 4.174710 45 H 3.296548 1.093376 2.173314 2.824032 4.204392 46 H 6.171258 4.196321 2.791406 2.166857 1.091871 47 H 6.792494 4.704766 3.506046 2.168823 1.093156 48 H 5.818494 4.230411 2.793096 2.168118 1.092868 16 17 18 19 20 16 C 0.000000 17 C 2.429949 0.000000 18 C 2.227363 1.375157 0.000000 19 C 7.736411 6.609667 5.695723 0.000000 20 C 3.591222 2.532758 1.463954 4.231840 0.000000 21 C 4.720090 3.009259 2.495821 3.716455 1.399721 22 C 5.976828 4.392804 3.768770 2.450613 2.424379 23 C 6.326797 5.207985 4.269568 1.426174 2.805670 24 C 5.537557 4.950191 3.759545 2.450134 2.423482 25 C 4.152242 3.771906 2.481186 3.717802 1.398285 26 C 3.850763 6.186162 5.748554 10.344977 6.780228 27 C 4.880952 7.226209 6.591900 10.651074 7.441990 28 C 6.121915 8.503412 7.935933 12.002217 8.819291 29 C 6.549079 8.917590 8.546097 13.011079 9.577796 30 C 5.825061 8.103415 7.919746 12.770244 9.080112 31 C 4.484062 6.738563 6.558831 11.500222 7.737175 32 H 6.986512 8.291438 7.551403 9.862749 7.832624 33 H 5.568353 7.233050 7.082354 11.483887 8.068175 34 H 2.519904 4.255581 3.259447 7.159669 3.866518 35 H 2.117486 4.243513 4.327995 9.805375 5.698646 36 H 3.488406 1.080019 2.217550 6.605118 2.936837 37 H 4.829036 2.700406 2.721159 4.582741 2.159133 38 H 6.866175 5.049096 4.642384 2.671641 3.407291 39 H 6.178008 5.894479 4.629384 2.670127 3.406306 40 H 3.766602 4.049123 2.679830 4.592463 2.145583 41 H 4.922695 7.170867 6.353731 9.932611 7.021033 42 H 7.610873 9.982421 9.623341 14.042742 10.652142 43 H 6.458200 8.634257 8.598582 13.636804 9.831440 44 H 3.138871 4.700544 4.692055 9.663661 5.851022 45 H 2.596716 3.817217 3.433235 7.944035 4.341509 46 H 2.760445 4.850872 4.181556 8.525138 5.052836 47 H 2.729012 4.624253 4.452800 9.436440 5.607716 48 H 3.440062 5.764018 5.406636 10.200973 6.506499 21 22 23 24 25 21 C 0.000000 22 C 1.385348 0.000000 23 C 2.411380 1.399857 0.000000 24 C 2.781141 2.418699 1.399799 0.000000 25 C 2.405389 2.782688 2.413060 1.386759 0.000000 26 C 8.055675 9.110893 9.080620 7.971574 6.748400 27 C 8.777790 9.705995 9.481153 8.259076 7.155583 28 C 10.155777 11.090546 10.850582 9.610889 8.525279 29 C 10.873190 11.907004 11.796989 10.616117 9.450519 30 C 10.306576 11.435207 11.485697 10.401617 9.153080 31 C 8.941353 10.088280 10.191749 9.155854 7.880548 32 H 8.739466 9.290341 9.011115 8.130553 7.505467 33 H 9.047691 10.092699 10.266341 9.416173 8.292197 34 H 5.206724 6.091407 5.918756 4.778824 3.595130 35 H 6.805866 8.077607 8.407781 7.542919 6.164651 36 H 2.898444 4.228807 5.275041 5.299049 4.305100 37 H 1.086294 2.134207 3.389846 3.867352 3.394891 38 H 2.148200 1.084738 2.154268 3.401202 3.867417 39 H 3.865738 3.400814 2.153670 1.084604 2.149360 40 H 3.386597 3.866793 3.396397 2.144915 1.084124 41 H 8.378397 9.192865 8.833760 7.556098 6.552825 42 H 11.953189 12.979359 12.845218 11.645558 10.498338 43 H 11.006501 12.186807 12.324022 11.290255 10.010415 44 H 6.814300 7.993782 8.334605 7.569777 6.315311 45 H 5.327544 6.400824 6.648684 5.888285 4.704594 46 H 6.402385 7.383840 7.265485 6.108946 4.885240 47 H 6.798393 7.946652 8.101118 7.133613 5.830703 48 H 7.812455 8.907551 8.902681 7.783320 6.507919 26 27 28 29 30 26 C 0.000000 27 C 1.396459 0.000000 28 C 2.407799 1.385273 0.000000 29 C 2.826699 2.429280 1.384998 0.000000 30 C 2.442996 2.787655 2.383110 1.393480 0.000000 31 C 1.392421 2.379411 2.721903 2.396817 1.385645 32 H 5.245300 5.149987 5.808079 6.499918 6.567886 33 H 3.316395 4.077533 4.493749 4.310742 3.580265 34 H 3.195060 3.614937 4.999247 5.879225 5.632491 35 H 2.728609 3.995068 4.930453 4.975969 4.027811 36 H 7.224551 8.292002 9.561904 9.938059 9.072731 37 H 8.353072 9.212091 10.570529 11.171151 10.481395 38 H 10.090421 10.731542 12.116603 12.900837 12.381019 39 H 8.202277 8.308194 9.614579 10.715748 10.641328 40 H 5.924903 6.214654 7.566173 8.545644 8.343641 41 H 2.149848 1.081696 2.144927 3.402459 3.869185 42 H 3.910200 3.404783 2.146886 1.083711 2.167005 43 H 3.410004 3.871373 3.381073 2.167095 1.084296 44 H 2.844221 4.118790 5.085798 5.153516 4.198264 45 H 3.456019 4.445851 5.683273 6.142003 5.466948 46 H 3.394582 3.724208 4.819282 5.535538 5.322405 47 H 4.005649 4.700835 5.602331 5.928832 5.397400 48 H 2.663741 3.123722 3.875377 4.236023 3.907327 31 32 33 34 35 31 C 0.000000 32 H 5.974874 0.000000 33 H 3.010369 4.147597 0.000000 34 H 4.428017 5.186482 5.163187 0.000000 35 H 2.777129 7.067756 4.544140 3.531149 0.000000 36 H 7.712210 9.105627 8.060888 5.291683 5.182357 37 H 9.099795 9.197689 9.137720 5.750616 6.822689 38 H 11.020310 10.106790 10.906562 7.122272 8.949406 39 H 9.466205 8.144475 9.776099 5.040041 8.079016 40 H 7.126929 6.991434 7.748013 2.772217 5.614269 41 H 3.367831 4.942138 4.736332 3.182005 4.488240 42 H 3.391106 7.213349 5.079638 6.933279 5.976862 43 H 2.137074 7.319764 3.912757 6.552269 4.502042 44 H 2.923521 5.156007 2.577822 3.562523 2.508683 45 H 4.143144 4.668180 3.735121 2.415002 3.218884 46 H 4.335622 7.401994 6.403601 2.630732 3.064385 47 H 4.436884 8.576039 6.763699 3.921109 2.501609 48 H 3.136918 7.622935 5.782778 3.694497 2.484080 36 37 38 39 40 36 H 0.000000 37 H 2.229404 0.000000 38 H 4.674695 2.458965 0.000000 39 H 6.321695 4.951930 4.295843 0.000000 40 H 4.788079 4.290193 4.951528 2.476540 0.000000 41 H 8.243613 8.925308 10.242253 7.499238 5.561479 42 H 10.997932 12.253435 13.977605 11.707955 9.574740 43 H 9.547612 11.094596 13.098314 11.585337 9.247573 44 H 5.546177 6.818154 8.801431 8.110655 5.888949 45 H 4.700235 5.494383 7.246232 6.430760 4.354932 46 H 5.880800 6.840574 8.407728 6.335005 4.009473 47 H 5.542988 6.985135 8.874034 7.547180 5.173688 48 H 6.779618 8.100427 9.898965 8.041250 5.663917 41 42 43 44 45 41 H 0.000000 42 H 4.286235 0.000000 43 H 4.953020 2.526809 0.000000 44 H 4.589318 6.161405 4.663895 0.000000 45 H 4.495987 7.202068 6.135849 1.772720 0.000000 46 H 3.531705 6.492981 6.165254 4.708246 4.356122 47 H 4.856859 6.836740 5.990540 4.828109 4.901498 48 H 3.435574 5.132341 4.640352 4.436938 4.765484 46 47 48 46 H 0.000000 47 H 1.774906 0.000000 48 H 1.773956 1.766882 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2408325 0.0702828 0.0650187 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.7411702173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.005165 0.001736 -0.002492 Rot= 1.000000 -0.000081 0.000004 0.000147 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= 39858075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3486 3321. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2751 403. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1795.28325107 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000212527 -0.001258749 0.000042582 2 9 0.000601949 -0.000538453 -0.001928877 3 9 0.001357011 -0.000542878 -0.000996261 4 8 0.000475078 -0.000378513 0.003648524 5 7 -0.005956058 -0.000161741 -0.002623165 6 7 0.002196305 0.004840891 -0.001044018 7 7 0.008463997 0.001721503 -0.000211691 8 7 0.000617858 0.000336144 -0.000569901 9 7 0.034286453 -0.023240018 0.033007307 10 6 0.007610160 -0.001506621 0.001663140 11 6 -0.012594884 -0.002892650 0.003107177 12 6 -0.001381971 0.000420033 0.000365512 13 6 0.000486521 -0.001525918 0.000031464 14 6 0.000112773 0.000525167 -0.000558806 15 6 -0.001806141 -0.000022024 0.000062555 16 6 0.000410903 0.001498664 0.000591115 17 6 -0.000067327 0.000426659 0.000112145 18 6 -0.001014101 -0.000343398 -0.000681921 19 6 -0.034553356 0.022916942 -0.033398647 20 6 -0.002129128 0.001554644 -0.001381121 21 6 -0.001109342 -0.000821856 0.004336432 22 6 -0.003427221 0.001813207 0.001028132 23 6 0.001878595 -0.000810533 0.000834548 24 6 0.000244343 0.000447055 -0.003029136 25 6 0.004349994 -0.001936472 -0.000816845 26 6 0.000291517 -0.002659753 0.000138014 27 6 -0.001235139 -0.000814833 0.001273925 28 6 -0.000191206 -0.000039934 0.000247079 29 6 -0.002829328 0.001752568 0.001063122 30 6 0.000976963 0.000072109 -0.000770387 31 6 -0.000890387 0.003053974 -0.000481089 32 1 0.000469974 0.000053200 0.000172336 33 1 0.000413640 -0.001301283 -0.000733894 34 1 -0.000160148 0.000862593 -0.003388099 35 1 0.000680285 -0.000857245 0.000602104 36 1 -0.000123608 0.000300572 0.000374868 37 1 0.000558717 -0.000063002 0.000149782 38 1 -0.000263708 0.000114558 0.000001386 39 1 0.000127096 0.000020039 -0.000327289 40 1 0.000328835 -0.000175417 -0.000331936 41 1 0.000620610 0.000060247 0.000664948 42 1 -0.000144712 0.000061489 0.000017478 43 1 0.000119357 -0.000224019 -0.000086552 44 1 0.001136677 -0.000740504 0.000067842 45 1 -0.000013019 -0.000075970 -0.000298513 46 1 0.000181182 0.000122656 -0.000086937 47 1 0.000576949 -0.000019524 0.000320312 48 1 0.000529569 -0.000023606 -0.000178748 ------------------------------------------------------------------- Cartesian Forces: Max 0.034553356 RMS 0.006562874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052960116 RMS 0.003519150 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 22 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 ITU= 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00392292 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29471 0.00020 0.00000 0.00019 0.00019 3.29490 R2 3.23749 -0.00038 0.00000 -0.00036 -0.00036 3.23713 R3 2.57593 -0.00171 0.00000 -0.00162 -0.00162 2.57431 R4 2.54149 0.00177 0.00000 0.00167 0.00167 2.54316 R5 2.66352 0.00002 0.00000 0.00002 0.00002 2.66354 R6 1.84530 -0.00339 0.00000 -0.00320 -0.00320 1.84210 R7 2.55729 0.00570 0.00000 0.00538 0.00538 2.56268 R8 2.55731 -0.00253 0.00000 -0.00239 -0.00239 2.55492 R9 2.72996 0.00089 0.00000 0.00084 0.00084 2.73080 R10 2.50894 -0.00028 0.00000 -0.00026 -0.00026 2.50868 R11 2.56595 0.00141 0.00000 0.00134 0.00133 2.56729 R12 2.47886 0.01227 0.00000 0.01159 0.01159 2.49045 R13 2.47044 -0.00041 0.00000 -0.00038 -0.00038 2.47006 R14 2.60507 0.00022 0.00000 0.00021 0.00021 2.60528 R15 2.16803 0.05296 0.00000 0.05000 0.05000 2.21803 R16 2.04279 0.00050 0.00000 0.00047 0.00047 2.04326 R17 2.04679 -0.00054 0.00000 -0.00051 -0.00051 2.04628 R18 2.92530 0.00057 0.00000 0.00054 0.00054 2.92583 R19 2.06748 -0.00136 0.00000 -0.00128 -0.00128 2.06620 R20 2.06618 -0.00025 0.00000 -0.00024 -0.00024 2.06594 R21 2.96142 -0.00039 0.00000 -0.00037 -0.00037 2.96105 R22 2.86949 0.00077 0.00000 0.00073 0.00073 2.87022 R23 2.88678 -0.00012 0.00000 -0.00012 -0.00012 2.88667 R24 2.83414 -0.00026 0.00000 -0.00025 -0.00025 2.83389 R25 2.07101 -0.00117 0.00000 -0.00111 -0.00111 2.06990 R26 2.06334 0.00005 0.00000 0.00005 0.00005 2.06339 R27 2.06577 -0.00044 0.00000 -0.00041 -0.00041 2.06535 R28 2.06522 0.00020 0.00000 0.00019 0.00019 2.06541 R29 2.59867 0.00016 0.00000 0.00015 0.00015 2.59883 R30 2.04094 0.00036 0.00000 0.00034 0.00034 2.04128 R31 2.76647 0.00030 0.00000 0.00028 0.00028 2.76675 R32 2.69508 -0.00028 0.00000 -0.00026 -0.00026 2.69482 R33 2.64509 0.00372 0.00000 0.00351 0.00351 2.64860 R34 2.64238 0.00450 0.00000 0.00425 0.00425 2.64663 R35 2.61793 -0.00142 0.00000 -0.00134 -0.00134 2.61659 R36 2.05280 -0.00044 0.00000 -0.00042 -0.00042 2.05238 R37 2.64535 0.00365 0.00000 0.00345 0.00345 2.64880 R38 2.04986 0.00005 0.00000 0.00005 0.00005 2.04990 R39 2.64524 0.00265 0.00000 0.00250 0.00250 2.64774 R40 2.62059 -0.00142 0.00000 -0.00134 -0.00134 2.61925 R41 2.04960 0.00021 0.00000 0.00020 0.00020 2.04981 R42 2.04870 0.00038 0.00000 0.00036 0.00036 2.04906 R43 2.63893 -0.00090 0.00000 -0.00085 -0.00085 2.63808 R44 2.63129 0.00310 0.00000 0.00292 0.00292 2.63422 R45 2.61779 0.00136 0.00000 0.00129 0.00129 2.61907 R46 2.04411 0.00065 0.00000 0.00061 0.00061 2.04472 R47 2.61727 0.00176 0.00000 0.00167 0.00167 2.61893 R48 2.63330 -0.00240 0.00000 -0.00227 -0.00227 2.63103 R49 2.04792 -0.00001 0.00000 -0.00001 -0.00001 2.04791 R50 2.61849 -0.00054 0.00000 -0.00051 -0.00051 2.61798 R51 2.04902 -0.00019 0.00000 -0.00018 -0.00018 2.04884 A1 1.55905 0.00020 0.00000 0.00019 0.00019 1.55924 A2 1.86005 -0.00039 0.00000 -0.00037 -0.00037 1.85968 A3 1.91915 -0.00222 0.00000 -0.00209 -0.00209 1.91705 A4 2.11749 0.00190 0.00000 0.00180 0.00179 2.11928 A5 2.24293 0.00032 0.00000 0.00030 0.00030 2.24323 A6 1.76384 0.00603 0.00000 0.00570 0.00570 1.76954 A7 1.77482 0.00234 0.00000 0.00221 0.00220 1.77703 A8 1.95522 -0.00042 0.00000 -0.00039 -0.00039 1.95483 A9 2.03196 -0.00462 0.00000 -0.00436 -0.00436 2.02760 A10 2.10960 0.00227 0.00000 0.00214 0.00214 2.11174 A11 2.14162 0.00235 0.00000 0.00222 0.00222 2.14384 A12 1.93465 -0.00151 0.00000 -0.00143 -0.00143 1.93322 A13 2.13452 0.00027 0.00000 0.00025 0.00025 2.13477 A14 2.21186 0.00135 0.00000 0.00127 0.00127 2.21313 A15 1.96707 0.00005 0.00000 0.00004 0.00004 1.96711 A16 1.88265 -0.00013 0.00000 -0.00012 -0.00012 1.88254 A17 1.87917 0.00022 0.00000 0.00021 0.00021 1.87939 A18 1.93132 -0.00012 0.00000 -0.00012 -0.00012 1.93121 A19 1.91162 -0.00007 0.00000 -0.00006 -0.00006 1.91156 A20 1.88970 0.00006 0.00000 0.00005 0.00005 1.88975 A21 1.92127 -0.00014 0.00000 -0.00014 -0.00014 1.92113 A22 1.91920 0.00012 0.00000 0.00011 0.00011 1.91931 A23 1.86185 -0.00008 0.00000 -0.00008 -0.00008 1.86178 A24 1.90974 -0.00014 0.00000 -0.00014 -0.00014 1.90960 A25 1.92414 -0.00006 0.00000 -0.00006 -0.00006 1.92408 A26 1.92730 0.00032 0.00000 0.00030 0.00030 1.92760 A27 1.93526 0.00020 0.00000 0.00019 0.00019 1.93545 A28 1.92095 -0.00011 0.00000 -0.00011 -0.00011 1.92084 A29 1.88003 0.00021 0.00000 0.00020 0.00020 1.88024 A30 1.92952 -0.00010 0.00000 -0.00010 -0.00010 1.92943 A31 1.90620 -0.00008 0.00000 -0.00007 -0.00007 1.90613 A32 1.89058 -0.00012 0.00000 -0.00011 -0.00011 1.89047 A33 1.92897 -0.00026 0.00000 -0.00024 -0.00024 1.92873 A34 1.93036 0.00008 0.00000 0.00008 0.00008 1.93044 A35 1.92968 0.00017 0.00000 0.00016 0.00016 1.92984 A36 1.89618 -0.00003 0.00000 -0.00003 -0.00003 1.89616 A37 1.89506 -0.00020 0.00000 -0.00019 -0.00019 1.89487 A38 1.88239 0.00024 0.00000 0.00023 0.00023 1.88262 A39 1.98673 0.00015 0.00000 0.00014 0.00014 1.98687 A40 2.13679 0.00032 0.00000 0.00031 0.00031 2.13710 A41 2.15888 -0.00045 0.00000 -0.00043 -0.00043 2.15845 A42 1.93283 -0.00041 0.00000 -0.00039 -0.00039 1.93245 A43 2.10270 0.00012 0.00000 0.00011 0.00011 2.10281 A44 2.24745 0.00028 0.00000 0.00027 0.00027 2.24772 A45 1.99077 0.00049 0.00000 0.00046 0.00046 1.99123 A46 2.08898 -0.00046 0.00000 -0.00043 -0.00043 2.08855 A47 2.20343 -0.00003 0.00000 -0.00003 -0.00003 2.20340 A48 2.11640 -0.00011 0.00000 -0.00010 -0.00010 2.11630 A49 2.09747 -0.00030 0.00000 -0.00028 -0.00028 2.09719 A50 2.06928 0.00041 0.00000 0.00039 0.00039 2.06967 A51 2.11238 -0.00045 0.00000 -0.00043 -0.00043 2.11196 A52 2.09519 0.00054 0.00000 0.00051 0.00051 2.09570 A53 2.07559 -0.00008 0.00000 -0.00008 -0.00008 2.07551 A54 2.09340 -0.00023 0.00000 -0.00022 -0.00022 2.09318 A55 2.10062 -0.00018 0.00000 -0.00017 -0.00017 2.10045 A56 2.08913 0.00041 0.00000 0.00039 0.00039 2.08952 A57 2.09888 -0.00047 0.00000 -0.00045 -0.00045 2.09843 A58 2.09827 -0.00044 0.00000 -0.00042 -0.00042 2.09785 A59 2.08603 0.00092 0.00000 0.00087 0.00087 2.08690 A60 2.09414 -0.00033 0.00000 -0.00031 -0.00031 2.09383 A61 2.08842 0.00045 0.00000 0.00042 0.00042 2.08884 A62 2.10062 -0.00012 0.00000 -0.00011 -0.00011 2.10051 A63 2.11112 -0.00031 0.00000 -0.00030 -0.00030 2.11082 A64 2.07813 0.00048 0.00000 0.00045 0.00045 2.07858 A65 2.09394 -0.00017 0.00000 -0.00016 -0.00016 2.09378 A66 2.10934 -0.00166 0.00000 -0.00157 -0.00157 2.10777 A67 2.12975 0.00241 0.00000 0.00227 0.00227 2.13202 A68 2.04409 -0.00074 0.00000 -0.00070 -0.00070 2.04339 A69 2.09259 -0.00019 0.00000 -0.00018 -0.00018 2.09241 A70 2.09101 -0.00019 0.00000 -0.00018 -0.00018 2.09083 A71 2.09950 0.00038 0.00000 0.00036 0.00036 2.09986 A72 2.06974 -0.00001 0.00000 -0.00001 -0.00001 2.06973 A73 2.07465 0.00006 0.00000 0.00006 0.00006 2.07471 A74 2.13879 -0.00005 0.00000 -0.00005 -0.00005 2.13875 A75 2.06157 0.00036 0.00000 0.00034 0.00034 2.06190 A76 2.10038 -0.00002 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0.00000 -0.00028 -0.00028 0.01054 D29 -3.13512 -0.00026 0.00000 -0.00025 -0.00025 -3.13536 D30 1.14708 0.00022 0.00000 0.00021 0.00021 1.14728 D31 -3.02512 0.00018 0.00000 0.00017 0.00017 -3.02495 D32 -0.90226 0.00044 0.00000 0.00042 0.00042 -0.90184 D33 -3.02641 -0.00000 0.00000 -0.00000 -0.00000 -3.02641 D34 -0.91542 -0.00004 0.00000 -0.00003 -0.00003 -0.91546 D35 1.20744 0.00022 0.00000 0.00021 0.00021 1.20765 D36 -0.94441 -0.00005 0.00000 -0.00005 -0.00005 -0.94446 D37 1.16657 -0.00009 0.00000 -0.00008 -0.00008 1.16649 D38 -2.99375 0.00017 0.00000 0.00016 0.00016 -2.99359 D39 -0.97632 -0.00005 0.00000 -0.00004 -0.00004 -0.97636 D40 1.16416 -0.00012 0.00000 -0.00011 -0.00011 1.16405 D41 -3.06118 -0.00020 0.00000 -0.00019 -0.00019 -3.06137 D42 -3.08856 0.00015 0.00000 0.00014 0.00014 -3.08842 D43 -0.94808 0.00007 0.00000 0.00007 0.00007 -0.94801 D44 1.10976 -0.00000 0.00000 -0.00000 -0.00000 1.10976 D45 1.07367 0.00012 0.00000 0.00011 0.00011 1.07378 D46 -3.06904 0.00004 0.00000 0.00004 0.00004 -3.06899 D47 -1.01120 -0.00003 0.00000 -0.00003 -0.00003 -1.01123 D48 -0.00272 0.00011 0.00000 0.00011 0.00011 -0.00262 D49 3.13659 0.00058 0.00000 0.00055 0.00055 3.13714 D50 2.08303 -0.00014 0.00000 -0.00014 -0.00014 2.08290 D51 -1.06084 0.00033 0.00000 0.00031 0.00031 -1.06053 D52 -2.08774 -0.00016 0.00000 -0.00015 -0.00015 -2.08789 D53 1.05157 0.00031 0.00000 0.00029 0.00029 1.05187 D54 1.04866 -0.00023 0.00000 -0.00022 -0.00022 1.04844 D55 -3.13392 -0.00038 0.00000 -0.00036 -0.00036 -3.13429 D56 -1.05010 0.00008 0.00000 0.00007 0.00007 -1.05002 D57 -1.08684 -0.00015 0.00000 -0.00015 -0.00015 -1.08699 D58 1.01376 -0.00030 0.00000 -0.00029 -0.00029 1.01347 D59 3.09759 0.00016 0.00000 0.00015 0.00015 3.09774 D60 3.11776 0.00010 0.00000 0.00009 0.00009 3.11785 D61 -1.06483 -0.00005 0.00000 -0.00005 -0.00005 -1.06487 D62 1.01900 0.00041 0.00000 0.00039 0.00039 1.01939 D63 2.19317 0.00044 0.00000 0.00042 0.00042 2.19358 D64 -0.90319 -0.00016 0.00000 -0.00015 -0.00015 -0.90334 D65 -1.94616 0.00055 0.00000 0.00052 0.00052 -1.94565 D66 1.24067 -0.00006 0.00000 -0.00006 -0.00006 1.24061 D67 0.14186 0.00032 0.00000 0.00030 0.00030 0.14216 D68 -2.95449 -0.00029 0.00000 -0.00027 -0.00027 -2.95477 D69 -0.01811 0.00054 0.00000 0.00051 0.00051 -0.01759 D70 3.12817 0.00050 0.00000 0.00048 0.00048 3.12864 D71 3.10163 0.00020 0.00000 0.00019 0.00019 3.10182 D72 -0.03528 0.00016 0.00000 0.00015 0.00015 -0.03512 D73 3.00238 0.00004 0.00000 0.00003 0.00003 3.00242 D74 -0.13137 -0.00012 0.00000 -0.00011 -0.00011 -0.13148 D75 -0.14413 0.00008 0.00000 0.00008 0.00008 -0.14406 D76 3.00530 -0.00007 0.00000 -0.00007 -0.00007 3.00523 D77 -3.13741 -0.00015 0.00000 -0.00014 -0.00014 -3.13755 D78 -0.00257 -0.00023 0.00000 -0.00022 -0.00022 -0.00279 D79 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00353 D80 3.13130 -0.00008 0.00000 -0.00008 -0.00008 3.13122 D81 3.13393 0.00019 0.00000 0.00018 0.00018 3.13411 D82 -0.00994 0.00009 0.00000 0.00008 0.00008 -0.00985 D83 -0.00003 0.00004 0.00000 0.00004 0.00004 0.00001 D84 3.13929 -0.00006 0.00000 -0.00006 -0.00006 3.13923 D85 0.00579 -0.00008 0.00000 -0.00008 -0.00008 0.00571 D86 3.13907 0.00000 0.00000 0.00000 0.00000 3.13908 D87 -3.12912 -0.00000 0.00000 -0.00000 -0.00000 -3.12912 D88 0.00416 0.00009 0.00000 0.00008 0.00008 0.00424 D89 3.13585 0.00012 0.00000 0.00011 0.00011 3.13596 D90 -0.00444 0.00011 0.00000 0.00010 0.00010 -0.00433 D91 0.00252 0.00003 0.00000 0.00003 0.00003 0.00255 D92 -3.13777 0.00002 0.00000 0.00002 0.00002 -3.13775 D93 -3.13936 -0.00008 0.00000 -0.00007 -0.00007 -3.13943 D94 0.00315 -0.00003 0.00000 -0.00003 -0.00003 0.00312 D95 0.00093 -0.00007 0.00000 -0.00006 -0.00006 0.00087 D96 -3.13975 -0.00002 0.00000 -0.00002 -0.00002 -3.13977 D97 0.00130 -0.00001 0.00000 -0.00001 -0.00001 0.00128 D98 -3.13800 0.00009 0.00000 0.00008 0.00008 -3.13792 D99 -3.14121 -0.00006 0.00000 -0.00006 -0.00006 -3.14127 D100 0.00267 0.00004 0.00000 0.00004 0.00004 0.00271 D101 3.13416 0.00045 0.00000 0.00043 0.00043 3.13459 D102 0.00700 0.00009 0.00000 0.00008 0.00008 0.00708 D103 -0.00526 0.00000 0.00000 0.00000 0.00000 -0.00526 D104 -3.13242 -0.00037 0.00000 -0.00035 -0.00035 -3.13277 D105 0.04618 -0.00076 0.00000 -0.00072 -0.00072 0.04546 D106 -3.13125 -0.00044 0.00000 -0.00042 -0.00042 -3.13166 D107 -3.09761 -0.00031 0.00000 -0.00029 -0.00029 -3.09790 D108 0.00815 0.00001 0.00000 0.00001 0.00001 0.00816 D109 -3.14152 -0.00003 0.00000 -0.00003 -0.00003 -3.14155 D110 -0.00424 0.00005 0.00000 0.00005 0.00005 -0.00420 D111 -0.01444 0.00033 0.00000 0.00031 0.00031 -0.01413 D112 3.12284 0.00041 0.00000 0.00039 0.00039 3.12323 D113 -3.13493 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D114 -0.00261 0.00010 0.00000 0.00009 0.00009 -0.00252 D115 0.01099 -0.00009 0.00000 -0.00008 -0.00008 0.01091 D116 -3.13988 0.00001 0.00000 0.00001 0.00001 -3.13986 D117 -0.00803 0.00009 0.00000 0.00009 0.00009 -0.00794 D118 3.12395 0.00020 0.00000 0.00019 0.00019 3.12414 D119 -3.14022 -0.00001 0.00000 -0.00001 -0.00001 -3.14024 D120 -0.00825 0.00010 0.00000 0.00009 0.00009 -0.00816 D121 3.10467 0.00031 0.00000 0.00029 0.00029 3.10496 D122 -0.00146 -0.00006 0.00000 -0.00005 -0.00005 -0.00151 D123 -0.02752 0.00020 0.00000 0.00019 0.00019 -0.02732 D124 -3.13365 -0.00016 0.00000 -0.00015 -0.00015 -3.13380 Item Value Threshold Converged? Maximum Force 0.052960 0.000002 NO RMS Force 0.003519 0.000001 NO Maximum Displacement 0.034215 0.000006 NO RMS Displacement 0.003923 0.000004 NO Predicted change in Energy=-4.123606D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.864095 8.182615 6.726884 2 9 0 -1.873860 10.881508 2.974365 3 9 0 2.376462 9.428048 -0.073923 4 8 0 1.172974 8.332853 4.431851 5 7 0 1.104202 11.241861 4.997097 6 7 0 2.347775 10.980214 5.470494 7 7 0 2.326972 12.911425 4.258462 8 7 0 -0.476230 7.269007 6.493905 9 7 0 3.572467 4.004845 12.086675 10 6 0 3.030550 12.017390 5.000984 11 6 0 1.121150 12.379683 4.267032 12 6 0 0.011212 10.318484 5.199564 13 6 0 0.036574 9.134440 4.202277 14 6 0 -1.265124 8.279587 4.375595 15 6 0 -1.240671 7.057945 3.458846 16 6 0 -1.418231 7.860330 5.807264 17 6 0 -2.131778 7.457071 8.094991 18 6 0 -0.856419 7.036521 7.798548 19 6 0 2.813454 4.528961 11.360831 20 6 0 0.077291 6.387342 8.720693 21 6 0 -0.206586 6.282960 10.089250 22 6 0 0.682353 5.672142 10.957533 23 6 0 1.890199 5.153217 10.471178 24 6 0 2.185506 5.253148 9.105179 25 6 0 1.285837 5.863143 8.245161 26 6 0 0.147226 9.649524 2.777717 27 6 0 1.236551 9.303925 1.975984 28 6 0 1.314926 9.777537 0.675825 29 6 0 0.341164 10.591357 0.118916 30 6 0 -0.746366 10.950112 0.910761 31 6 0 -0.820328 10.477655 2.210986 32 1 0 4.085425 12.130164 5.209839 33 1 0 0.225667 12.795438 3.822270 34 1 0 1.050503 7.921604 5.307128 35 1 0 -2.118115 8.913057 4.109319 36 1 0 -2.676522 7.363539 9.023072 37 1 0 -1.132309 6.689727 10.485647 38 1 0 0.452854 5.599294 12.015235 39 1 0 3.118928 4.850673 8.726585 40 1 0 1.512879 5.937411 7.187488 41 1 0 2.009371 8.656513 2.368892 42 1 0 0.437771 10.940204 -0.902550 43 1 0 -1.531127 11.597286 0.535520 44 1 0 -0.922909 10.879392 5.108491 45 1 0 0.083787 9.937029 6.221532 46 1 0 -0.383176 6.422916 3.690536 47 1 0 -2.153737 6.469216 3.578091 48 1 0 -1.173807 7.364693 2.411940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.727155 0.000000 3 F 8.675571 5.428614 0.000000 4 O 4.646254 4.231206 4.790599 0.000000 5 N 5.300805 3.618031 5.533879 2.964214 0.000000 6 N 6.047203 4.905364 5.757656 3.076923 1.356111 7 N 7.443247 4.839055 5.559310 4.724944 2.197314 8 N 2.567267 5.233613 7.479016 2.846701 4.530096 9 N 9.360045 12.648524 13.368684 9.115128 10.427313 10 C 7.240930 5.426845 5.734737 4.165371 2.076603 11 C 6.288754 3.589652 5.397393 4.050517 1.352006 12 C 3.893846 2.970185 5.847816 2.425243 1.445076 13 C 3.961502 2.865270 4.883356 1.409486 2.492547 14 C 2.845113 3.017284 5.863304 2.439329 3.843832 15 C 3.818437 3.905802 5.584040 2.897898 5.036845 16 C 1.743586 4.166586 7.172573 2.971428 4.295788 17 C 1.713015 6.165558 9.536255 5.010687 5.864568 18 C 2.548089 6.252348 8.840063 4.139270 5.420059 19 C 8.188846 11.517750 12.447715 8.072888 9.406470 20 C 3.981209 7.551477 9.585268 4.835256 6.203714 21 C 4.687915 8.634120 10.947776 6.173444 7.227647 22 C 6.064499 9.869280 11.775817 7.064320 8.168630 23 C 6.767592 10.157937 11.389021 6.862796 8.225263 24 C 6.303692 9.259794 10.085741 5.687689 7.342360 25 C 4.990696 7.934038 9.116204 4.544616 6.285978 26 C 5.178397 2.375130 3.626348 2.349881 2.894302 27 C 6.375240 3.627697 2.348814 2.641648 3.591690 28 C 7.524846 4.082939 1.345781 4.026784 4.567498 29 C 7.729228 3.625480 2.352215 4.939044 4.980164 30 C 6.780199 2.352532 3.610865 4.788735 4.495315 31 C 5.462374 1.362268 4.067180 3.675006 3.471346 32 H 8.135133 6.486105 6.175770 4.848423 3.118017 33 H 6.265904 2.964807 5.580821 4.602569 2.136736 34 H 4.172279 4.770190 5.743105 0.974800 3.335133 35 H 2.818099 2.285297 6.161652 3.357370 4.073672 36 H 2.445107 7.043240 10.608966 6.069390 6.748609 37 H 4.399556 8.633671 11.459249 6.683011 7.473157 38 H 6.755912 10.726263 12.826043 8.093122 9.028681 39 H 7.134227 9.715294 9.947490 5.861489 7.669126 40 H 4.940749 7.325606 8.102988 3.667044 5.753435 41 H 6.554948 4.516269 2.587927 2.249470 3.796159 42 H 8.758703 4.514150 2.594564 5.982862 5.944827 43 H 7.195122 2.564716 4.510684 5.757611 5.193935 44 H 3.695944 2.336409 6.312660 3.366813 2.062273 45 H 3.467471 3.907495 6.719240 2.638687 2.059873 46 H 4.297780 4.755427 5.551358 2.572743 5.209763 47 H 3.654482 4.462191 6.527987 3.907564 5.950285 48 H 4.705827 3.629654 4.800142 3.244188 5.186983 6 7 8 9 10 6 N 0.000000 7 N 2.280138 0.000000 8 N 4.774455 6.685209 0.000000 9 N 9.691723 11.923059 7.637131 0.000000 10 C 1.327538 1.358550 6.088798 10.709882 0.000000 11 C 2.216177 1.317888 5.799103 11.717239 2.077438 12 C 2.443525 3.601632 3.348467 9.998844 3.470176 13 C 3.218214 4.417543 2.999061 10.048832 4.232402 14 C 4.641684 5.862661 2.476058 10.056662 5.728447 15 C 5.684000 6.901499 3.136958 10.340559 6.724405 16 C 4.902029 6.476025 1.307098 8.899598 6.141897 17 C 6.274306 8.021807 2.310776 7.771088 7.551094 18 C 5.589222 7.561790 1.378654 6.869798 6.909699 19 C 8.748233 10.997545 6.482039 1.173733 9.827072 20 C 6.067402 8.218043 2.458109 5.405773 7.365828 21 C 7.065540 9.184418 3.737847 4.843630 8.321850 22 C 7.813888 9.999476 4.880191 3.522442 9.014248 23 C 7.692211 9.948789 5.088738 2.599733 8.851006 24 C 6.785024 9.064209 4.238782 3.517277 7.956978 25 C 5.917001 8.164313 2.854510 4.841403 7.172410 26 C 3.723465 4.193315 4.457086 11.412772 4.343185 27 C 4.031917 4.405993 5.242720 11.651730 4.442065 28 C 5.049956 4.866290 6.584149 12.985683 5.164039 29 C 5.728619 5.144122 7.235097 14.037476 5.753343 30 C 5.510515 4.949672 6.692907 13.848830 5.668695 31 C 4.573164 4.474471 5.362576 12.598538 4.998413 32 H 2.099941 2.146542 6.788841 10.657148 1.081249 33 H 3.242687 2.149232 6.178328 12.521022 3.140397 34 H 3.326363 5.256175 2.040891 8.225786 4.559580 35 H 5.105889 5.980634 3.329406 10.959539 6.077886 36 H 7.137556 8.860897 3.353641 7.727636 8.390840 37 H 7.461301 9.458011 4.086564 5.648610 8.706027 38 H 8.682088 10.823451 5.842621 3.504191 9.850695 39 H 6.983414 9.250245 4.874254 3.494472 8.077731 40 H 5.392122 7.607812 2.492139 5.654975 6.637037 41 H 3.890249 4.666436 5.011898 10.886533 4.389329 42 H 6.653225 5.838736 8.307866 15.054750 6.537166 43 H 6.307188 5.520162 7.439702 14.735027 6.397324 44 H 3.292200 3.925994 3.892784 10.777887 4.115390 45 H 2.603447 4.211004 2.739734 9.042212 3.808025 46 H 5.603151 7.054657 2.929745 9.591107 6.683482 47 H 6.647849 7.876657 3.457697 10.547916 7.725523 48 H 5.901549 6.814054 4.142247 11.287878 6.784347 11 12 13 14 15 11 C 0.000000 12 C 2.519944 0.000000 13 C 3.422295 1.548284 0.000000 14 C 4.745196 2.542649 1.566918 0.000000 15 C 5.878117 3.902362 2.548701 1.527559 0.000000 16 C 5.407895 2.907771 2.513126 1.499631 2.488055 17 C 7.033273 4.600391 4.761150 3.906601 4.737850 18 C 6.703116 4.275369 4.258153 3.664540 4.356733 19 C 10.715396 8.906871 8.953569 8.916025 9.234341 20 C 7.538759 5.277935 5.288127 4.925702 5.465690 21 C 8.534116 6.343652 6.545725 6.144336 6.755160 22 C 9.484010 7.429208 7.618269 7.342570 7.864399 23 C 9.555348 7.615806 7.654096 7.542306 7.912215 24 C 8.679172 6.755666 6.612170 6.590534 6.846682 25 C 7.636617 5.545304 5.348547 5.226867 5.542527 26 C 3.258889 2.516217 1.518857 2.534695 3.017694 27 C 3.836992 3.594753 2.534768 3.614662 3.657859 28 C 4.439085 4.738829 3.805735 4.752769 4.655369 29 C 4.584033 5.098658 4.346173 5.103309 5.112958 30 C 4.098273 4.400762 3.839757 4.405212 4.678252 31 C 3.407987 3.106186 2.550245 3.116871 3.664459 32 H 3.120588 4.458867 5.136412 6.644643 7.560468 33 H 1.082846 2.842223 3.685521 4.787645 5.933048 34 H 4.578347 2.614714 1.928657 2.521515 3.067823 35 H 4.747126 2.774508 2.168026 1.095345 2.152781 36 H 7.886947 5.529451 5.808360 4.942694 5.754621 37 H 8.724955 6.512925 6.842781 6.314905 7.037276 38 H 10.317700 8.301757 8.585620 8.276443 8.843500 39 H 8.975785 7.210737 6.951326 7.064593 7.185209 40 H 7.084164 5.039905 4.616488 4.594544 4.768690 41 H 4.272455 3.842849 2.735259 3.858919 3.782353 42 H 5.409592 6.148519 5.429641 6.151224 6.075432 43 H 4.644449 5.076165 4.687046 5.081739 5.407016 44 H 2.671536 1.093386 2.187850 2.722726 4.174418 45 H 3.295869 1.093250 2.173424 2.823855 4.204254 46 H 6.170771 4.196207 2.791135 2.166648 1.091897 47 H 6.792139 4.704577 3.505780 2.168661 1.092937 48 H 5.818791 4.230839 2.793266 2.168251 1.092967 16 17 18 19 20 16 C 0.000000 17 C 2.430116 0.000000 18 C 2.226995 1.375239 0.000000 19 C 7.736102 6.610208 5.696111 0.000000 20 C 3.590870 2.532944 1.464103 4.232080 0.000000 21 C 4.721396 3.010310 2.497489 3.716729 1.401581 22 C 5.977114 4.393114 3.769421 2.451755 2.425091 23 C 6.326632 5.208676 4.270093 1.426035 2.806047 24 C 5.537198 4.951434 3.760453 2.450863 2.424623 25 C 4.152600 3.774023 2.483050 3.717668 1.400535 26 C 3.850977 6.186608 5.748376 10.344021 6.779800 27 C 4.879604 7.224871 6.589680 10.647171 7.439182 28 C 6.121886 8.503432 7.934802 11.998436 8.817316 29 C 6.550671 8.919471 8.546801 13.009439 9.577784 30 C 5.828713 8.107642 7.922746 12.771353 9.082528 31 C 4.487883 6.742800 6.562283 11.502652 7.740327 32 H 6.991325 8.295511 7.554365 9.860572 7.833980 33 H 5.567576 7.232694 7.081442 11.483082 8.067234 34 H 2.519631 4.256159 3.259892 7.159982 3.866979 35 H 2.116859 4.243309 4.327086 9.804341 5.697703 36 H 3.488770 1.080198 2.217921 6.606042 2.937325 37 H 4.831079 2.702404 2.723395 4.583001 2.160932 38 H 6.866742 5.049749 4.643303 2.673255 3.408236 39 H 6.177886 5.895942 4.630612 2.671341 3.407777 40 H 3.767498 4.051722 2.682351 4.592604 2.148038 41 H 4.919834 7.167705 6.349669 9.926641 7.016228 42 H 7.612619 9.984516 9.624072 14.040599 10.652009 43 H 6.462885 8.639894 8.602755 13.639060 9.835018 44 H 3.138210 4.700301 4.691319 9.663339 5.850377 45 H 2.596220 3.816905 3.432770 7.944222 4.341212 46 H 2.760079 4.850393 4.180458 8.522847 5.051314 47 H 2.728622 4.623714 4.451643 9.434437 5.606295 48 H 3.440003 5.763967 5.405920 10.199131 6.505445 21 22 23 24 25 21 C 0.000000 22 C 1.384639 0.000000 23 C 2.412197 1.401683 0.000000 24 C 2.784064 2.422032 1.401123 0.000000 25 C 2.409198 2.785253 2.413380 1.386048 0.000000 26 C 8.057136 9.111274 9.079872 7.969911 6.747300 27 C 8.776899 9.703875 9.477550 8.254376 7.151502 28 C 10.155768 11.089090 10.847314 9.606353 8.521630 29 C 10.875195 11.907590 11.795856 10.613718 9.449036 30 C 10.311078 11.438349 11.487256 10.401911 9.154263 31 C 8.946462 10.092229 10.194478 9.157533 7.882951 32 H 8.741841 9.291013 9.009911 8.128759 7.505093 33 H 9.048439 10.092665 10.265583 9.414682 8.291118 34 H 5.209042 6.092839 5.919162 4.778502 3.595091 35 H 6.806683 8.077387 8.406916 7.541532 6.163932 36 H 2.899133 4.229067 5.276123 5.300925 4.307740 37 H 1.086072 2.133343 3.390667 3.870057 3.398595 38 H 2.147482 1.084763 2.156167 3.404456 3.870004 39 H 3.868765 3.404238 2.155207 1.084711 2.148741 40 H 3.390602 3.869545 3.397050 2.144337 1.084314 41 H 8.375449 9.188700 8.828043 7.549271 6.546523 42 H 11.955115 12.979748 12.843694 11.642673 10.496494 43 H 11.012276 12.191193 12.326752 11.291613 10.012705 44 H 6.815296 7.993973 8.334330 7.569041 6.315062 45 H 5.328768 6.401347 6.648870 5.888241 4.704949 46 H 6.402680 7.382971 7.263434 6.106131 4.882987 47 H 6.798623 7.945747 8.099378 7.131378 5.829197 48 H 7.813242 8.907144 8.901128 7.780942 6.506225 26 27 28 29 30 26 C 0.000000 27 C 1.396010 0.000000 28 C 2.407874 1.385953 0.000000 29 C 2.827346 2.430618 1.385880 0.000000 30 C 2.444496 2.788655 2.383076 1.392281 0.000000 31 C 1.393968 2.379836 2.721432 2.395568 1.385377 32 H 5.251495 5.153787 5.811007 6.504223 6.574253 33 H 3.315723 4.076925 4.493809 4.311165 3.581474 34 H 3.193671 3.611363 4.996336 5.877779 5.632818 35 H 2.728977 3.994706 4.931731 4.978761 4.032624 36 H 7.225215 8.290879 9.562195 9.940283 9.077367 37 H 8.355225 9.211942 10.571477 11.174209 10.487052 38 H 10.091061 10.729633 12.115407 12.901766 12.384616 39 H 8.200549 8.303336 9.609534 10.712768 10.640994 40 H 5.923755 6.210438 7.562242 8.543819 8.344379 41 H 2.149603 1.082021 2.146025 3.404252 3.870508 42 H 3.910836 3.406086 2.147665 1.083706 2.165728 43 H 3.411465 3.872271 3.381004 2.165854 1.084200 44 H 2.844340 4.118005 5.086307 5.155260 4.202036 45 H 3.456378 4.444588 5.682958 6.142989 5.469898 46 H 3.394932 3.723361 4.819286 5.536880 5.324900 47 H 4.006170 4.700679 5.603549 5.931482 5.401276 48 H 2.664466 3.124181 3.876817 4.238451 3.910432 31 32 33 34 35 31 C 0.000000 32 H 5.982501 0.000000 33 H 3.010392 4.155198 0.000000 34 H 4.429391 5.189623 5.161338 0.000000 35 H 2.781346 7.074237 4.544072 3.529571 0.000000 36 H 7.716715 9.109631 8.060804 5.292485 5.182450 37 H 9.105808 9.200937 9.139168 5.753194 6.824410 38 H 11.024641 10.107484 10.906914 7.123834 8.949548 39 H 9.467507 8.142027 9.774587 5.040008 8.077668 40 H 7.129042 6.991371 7.746879 2.772466 5.613708 41 H 3.368782 4.944414 4.735463 3.176909 4.486763 42 H 3.389819 7.216834 5.080434 6.931630 5.980026 43 H 2.136819 7.326587 3.914667 6.553144 4.507957 44 H 2.927021 5.163149 2.577756 3.561224 2.508652 45 H 4.146587 4.674021 3.734581 2.415080 3.218437 46 H 4.338327 7.406035 6.402896 2.629614 3.063690 47 H 4.440107 8.581147 6.763304 3.919969 2.501167 48 H 3.139406 7.628727 5.782781 3.693213 2.483998 36 37 38 39 40 36 H 0.000000 37 H 2.231085 0.000000 38 H 4.675318 2.457931 0.000000 39 H 6.323736 4.954738 4.299256 0.000000 40 H 4.791064 4.294281 4.954303 2.475724 0.000000 41 H 8.240600 8.923010 10.238226 7.492382 5.555078 42 H 11.000424 12.256538 13.978366 11.704325 9.572487 43 H 9.553799 11.101721 13.103280 11.585911 9.249262 44 H 5.546199 6.819893 8.802003 8.110024 5.888842 45 H 4.700083 5.496046 7.247009 6.431049 4.355722 46 H 5.880488 6.841485 8.407015 6.332335 4.007420 47 H 5.542646 6.986148 8.873357 7.545042 5.172489 48 H 6.779765 8.101977 9.898784 8.038818 5.662268 41 42 43 44 45 41 H 0.000000 42 H 4.288065 0.000000 43 H 4.954243 2.525146 0.000000 44 H 4.587468 6.163422 4.668766 0.000000 45 H 4.493377 7.203070 6.139637 1.772101 0.000000 46 H 3.529869 6.494327 6.168146 4.707662 4.355799 47 H 4.855708 6.839722 5.995164 4.827703 4.901023 48 H 3.435590 5.134911 4.643649 4.437054 4.765653 46 47 48 46 H 0.000000 47 H 1.774733 0.000000 48 H 1.773936 1.766933 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2404108 0.0702346 0.0649572 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.0384070314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.001217 0.000047 -0.000057 Rot= 1.000000 -0.000004 -0.000002 -0.000031 Ang= -0.00 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 3.77D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3321 2919. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3557 3372. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1795.28455736 A.U. after 11 cycles NFock= 11 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 -0.000284860 -0.001174982 -0.000018475 2 9 0.000287136 -0.000578861 -0.001243986 3 9 0.000750752 -0.000340152 -0.000581463 4 8 0.000515545 0.000305092 0.002340872 5 7 -0.002515349 0.000314042 -0.001966163 6 7 0.000979005 0.002853061 -0.000215849 7 7 0.003525528 0.000266481 -0.000528338 8 7 0.000565520 0.000248731 -0.000332502 9 7 -0.006839681 0.005136724 -0.006343612 10 6 0.003437821 -0.001268142 0.000482914 11 6 -0.006084452 -0.000580780 0.003168072 12 6 -0.000624277 0.000164149 0.000316884 13 6 0.000465422 -0.001210319 -0.000143092 14 6 0.000303442 0.000411526 -0.000514600 15 6 -0.001619425 0.000017187 -0.000027915 16 6 0.000303345 0.001493930 0.000549293 17 6 -0.000058993 0.000381149 0.000134132 18 6 -0.000612853 -0.000547887 -0.000412373 19 6 0.005817301 -0.004911706 0.005281462 20 6 -0.001260692 0.001024340 -0.000899111 21 6 -0.000682453 -0.000707955 0.002555521 22 6 -0.002337832 0.001299648 0.000786450 23 6 0.001986773 -0.001004138 0.001371648 24 6 0.000217946 0.000306552 -0.002197688 25 6 0.002575912 -0.001115705 -0.000375077 26 6 -0.000571818 -0.001979450 -0.000182618 27 6 -0.000819458 -0.000718842 0.000447047 28 6 -0.000204681 0.000023759 0.000106624 29 6 -0.001417490 0.001021936 0.000694321 30 6 0.000578331 0.000157813 -0.000392936 31 6 -0.000081989 0.002238906 0.000118149 32 1 0.000170449 0.000006099 0.000122939 33 1 0.000540443 -0.000974831 -0.000853004 34 1 -0.000252341 0.000191084 -0.002013825 35 1 0.000375428 -0.000553387 0.000455416 36 1 -0.000042583 0.000300883 0.000264660 37 1 0.000422493 0.000010402 0.000099140 38 1 -0.000130996 0.000053882 -0.000029561 39 1 0.000062765 0.000023690 -0.000179209 40 1 0.000193341 -0.000128046 -0.000194176 41 1 0.000471589 0.000213714 0.000496557 42 1 -0.000072279 0.000027180 -0.000003080 43 1 0.000048900 -0.000190284 -0.000049874 44 1 0.000770828 -0.000443694 0.000008961 45 1 0.000018644 -0.000073453 -0.000227364 46 1 0.000163747 0.000119606 -0.000094204 47 1 0.000458501 -0.000081637 0.000326226 48 1 0.000507597 -0.000027316 -0.000107194 ------------------------------------------------------------------- Cartesian Forces: Max 0.006839681 RMS 0.001613848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010640688 RMS 0.000932000 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 Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 22 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 ITU= 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00754992 RMS(Int)= 0.00001458 Iteration 2 RMS(Cart)= 0.00002127 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29490 0.00017 0.00000 0.00081 0.00081 3.29571 R2 3.23713 -0.00030 0.00000 -0.00140 -0.00140 3.23573 R3 2.57431 -0.00109 0.00000 -0.00513 -0.00513 2.56918 R4 2.54316 0.00101 0.00000 0.00473 0.00473 2.54788 R5 2.66354 -0.00002 0.00000 -0.00008 -0.00008 2.66347 R6 1.84210 -0.00186 0.00000 -0.00873 -0.00873 1.83338 R7 2.56268 0.00247 0.00000 0.01159 0.01160 2.57427 R8 2.55492 -0.00168 0.00000 -0.00789 -0.00788 2.54704 R9 2.73080 0.00040 0.00000 0.00190 0.00190 2.73270 R10 2.50868 -0.00062 0.00000 -0.00290 -0.00291 2.50577 R11 2.56729 0.00064 0.00000 0.00303 0.00302 2.57030 R12 2.49045 0.00517 0.00000 0.02427 0.02427 2.51472 R13 2.47006 -0.00019 0.00000 -0.00089 -0.00089 2.46916 R14 2.60528 0.00015 0.00000 0.00069 0.00069 2.60597 R15 2.21803 -0.01064 0.00000 -0.05000 -0.05000 2.16803 R16 2.04326 0.00019 0.00000 0.00090 0.00090 2.04416 R17 2.04628 -0.00047 0.00000 -0.00221 -0.00221 2.04407 R18 2.92583 0.00040 0.00000 0.00188 0.00188 2.92771 R19 2.06620 -0.00089 0.00000 -0.00417 -0.00417 2.06203 R20 2.06594 -0.00019 0.00000 -0.00087 -0.00087 2.06507 R21 2.96105 -0.00035 0.00000 -0.00167 -0.00167 2.95938 R22 2.87022 0.00044 0.00000 0.00206 0.00206 2.87229 R23 2.88667 -0.00009 0.00000 -0.00040 -0.00040 2.88626 R24 2.83389 -0.00012 0.00000 -0.00057 -0.00057 2.83333 R25 2.06990 -0.00072 0.00000 -0.00340 -0.00340 2.06650 R26 2.06339 0.00004 0.00000 0.00019 0.00019 2.06357 R27 2.06535 -0.00030 0.00000 -0.00143 -0.00143 2.06392 R28 2.06541 0.00013 0.00000 0.00060 0.00060 2.06600 R29 2.59883 0.00014 0.00000 0.00066 0.00066 2.59949 R30 2.04128 0.00022 0.00000 0.00105 0.00105 2.04232 R31 2.76675 -0.00007 0.00000 -0.00032 -0.00032 2.76643 R32 2.69482 -0.00142 0.00000 -0.00669 -0.00669 2.68812 R33 2.64860 0.00219 0.00000 0.01029 0.01029 2.65889 R34 2.64663 0.00261 0.00000 0.01225 0.01225 2.65888 R35 2.61659 -0.00101 0.00000 -0.00476 -0.00476 2.61183 R36 2.05238 -0.00032 0.00000 -0.00150 -0.00150 2.05088 R37 2.64880 0.00238 0.00000 0.01117 0.01117 2.65997 R38 2.04990 -0.00001 0.00000 -0.00002 -0.00002 2.04988 R39 2.64774 0.00182 0.00000 0.00857 0.00856 2.65630 R40 2.61925 -0.00100 0.00000 -0.00470 -0.00470 2.61455 R41 2.04981 0.00011 0.00000 0.00050 0.00050 2.05030 R42 2.04906 0.00022 0.00000 0.00104 0.00104 2.05009 R43 2.63808 -0.00041 0.00000 -0.00193 -0.00192 2.63615 R44 2.63422 0.00154 0.00000 0.00722 0.00722 2.64144 R45 2.61907 0.00073 0.00000 0.00342 0.00342 2.62249 R46 2.04472 0.00039 0.00000 0.00184 0.00184 2.04656 R47 2.61893 0.00086 0.00000 0.00402 0.00402 2.62296 R48 2.63103 -0.00131 0.00000 -0.00616 -0.00616 2.62487 R49 2.04791 0.00001 0.00000 0.00003 0.00003 2.04793 R50 2.61798 -0.00029 0.00000 -0.00137 -0.00137 2.61661 R51 2.04884 -0.00013 0.00000 -0.00063 -0.00063 2.04822 A1 1.55924 0.00014 0.00000 0.00068 0.00068 1.55992 A2 1.85968 -0.00021 0.00000 -0.00100 -0.00100 1.85868 A3 1.91705 -0.00089 0.00000 -0.00419 -0.00418 1.91288 A4 2.11928 0.00082 0.00000 0.00386 0.00385 2.12313 A5 2.24323 0.00007 0.00000 0.00032 0.00031 2.24354 A6 1.76954 0.00271 0.00000 0.01272 0.01273 1.78227 A7 1.77703 0.00111 0.00000 0.00523 0.00521 1.78224 A8 1.95483 -0.00034 0.00000 -0.00158 -0.00158 1.95325 A9 2.02760 -0.00219 0.00000 -0.01028 -0.01029 2.01732 A10 2.11174 0.00103 0.00000 0.00486 0.00487 2.11660 A11 2.14384 0.00115 0.00000 0.00541 0.00542 2.14926 A12 1.93322 -0.00072 0.00000 -0.00337 -0.00338 1.92985 A13 2.13477 0.00024 0.00000 0.00112 0.00111 2.13587 A14 2.21313 0.00058 0.00000 0.00272 0.00271 2.21583 A15 1.96711 -0.00000 0.00000 -0.00001 -0.00001 1.96711 A16 1.88254 -0.00015 0.00000 -0.00071 -0.00071 1.88182 A17 1.87939 0.00022 0.00000 0.00101 0.00101 1.88040 A18 1.93121 -0.00008 0.00000 -0.00039 -0.00039 1.93082 A19 1.91156 -0.00003 0.00000 -0.00014 -0.00014 1.91142 A20 1.88975 0.00006 0.00000 0.00027 0.00027 1.89002 A21 1.92113 -0.00014 0.00000 -0.00065 -0.00065 1.92048 A22 1.91931 0.00018 0.00000 0.00084 0.00084 1.92015 A23 1.86178 0.00001 0.00000 0.00003 0.00002 1.86180 A24 1.90960 -0.00014 0.00000 -0.00066 -0.00066 1.90894 A25 1.92408 -0.00011 0.00000 -0.00050 -0.00050 1.92358 A26 1.92760 0.00021 0.00000 0.00097 0.00097 1.92857 A27 1.93545 0.00015 0.00000 0.00071 0.00071 1.93616 A28 1.92084 -0.00001 0.00000 -0.00003 -0.00003 1.92081 A29 1.88024 0.00016 0.00000 0.00074 0.00074 1.88098 A30 1.92943 -0.00013 0.00000 -0.00062 -0.00062 1.92881 A31 1.90613 -0.00004 0.00000 -0.00021 -0.00021 1.90592 A32 1.89047 -0.00013 0.00000 -0.00060 -0.00060 1.88988 A33 1.92873 -0.00023 0.00000 -0.00107 -0.00107 1.92766 A34 1.93044 0.00008 0.00000 0.00036 0.00036 1.93079 A35 1.92984 0.00014 0.00000 0.00064 0.00064 1.93048 A36 1.89616 -0.00003 0.00000 -0.00015 -0.00015 1.89600 A37 1.89487 -0.00019 0.00000 -0.00091 -0.00091 1.89396 A38 1.88262 0.00025 0.00000 0.00115 0.00115 1.88377 A39 1.98687 0.00011 0.00000 0.00050 0.00050 1.98737 A40 2.13710 0.00022 0.00000 0.00104 0.00104 2.13814 A41 2.15845 -0.00031 0.00000 -0.00144 -0.00144 2.15700 A42 1.93245 -0.00028 0.00000 -0.00134 -0.00134 1.93111 A43 2.10281 0.00008 0.00000 0.00035 0.00036 2.10317 A44 2.24772 0.00020 0.00000 0.00095 0.00095 2.24867 A45 1.99123 0.00038 0.00000 0.00179 0.00179 1.99302 A46 2.08855 -0.00032 0.00000 -0.00149 -0.00149 2.08706 A47 2.20340 -0.00006 0.00000 -0.00030 -0.00030 2.20310 A48 2.11630 -0.00011 0.00000 -0.00051 -0.00051 2.11579 A49 2.09719 -0.00025 0.00000 -0.00118 -0.00118 2.09601 A50 2.06967 0.00036 0.00000 0.00169 0.00169 2.07136 A51 2.11196 -0.00025 0.00000 -0.00117 -0.00117 2.11078 A52 2.09570 0.00033 0.00000 0.00153 0.00153 2.09723 A53 2.07551 -0.00008 0.00000 -0.00036 -0.00036 2.07515 A54 2.09318 -0.00024 0.00000 -0.00114 -0.00114 2.09204 A55 2.10045 -0.00003 0.00000 -0.00013 -0.00013 2.10032 A56 2.08952 0.00027 0.00000 0.00128 0.00128 2.09080 A57 2.09843 -0.00037 0.00000 -0.00174 -0.00174 2.09670 A58 2.09785 -0.00023 0.00000 -0.00110 -0.00110 2.09675 A59 2.08690 0.00060 0.00000 0.00284 0.00284 2.08974 A60 2.09383 -0.00030 0.00000 -0.00139 -0.00139 2.09244 A61 2.08884 0.00031 0.00000 0.00145 0.00145 2.09029 A62 2.10051 -0.00001 0.00000 -0.00005 -0.00005 2.10046 A63 2.11082 -0.00017 0.00000 -0.00082 -0.00082 2.11000 A64 2.07858 0.00029 0.00000 0.00136 0.00136 2.07994 A65 2.09378 -0.00012 0.00000 -0.00054 -0.00054 2.09324 A66 2.10777 -0.00095 0.00000 -0.00445 -0.00446 2.10332 A67 2.13202 0.00138 0.00000 0.00647 0.00647 2.13848 A68 2.04339 -0.00043 0.00000 -0.00201 -0.00201 2.04138 A69 2.09241 -0.00008 0.00000 -0.00039 -0.00039 2.09203 A70 2.09083 -0.00016 0.00000 -0.00073 -0.00073 2.09010 A71 2.09986 0.00024 0.00000 0.00114 0.00114 2.10099 A72 2.06973 0.00001 0.00000 0.00004 0.00004 2.06977 A73 2.07471 0.00004 0.00000 0.00019 0.00019 2.07489 A74 2.13875 -0.00005 0.00000 -0.00023 -0.00023 2.13851 A75 2.06190 0.00020 0.00000 0.00095 0.00095 2.06285 A76 2.10036 -0.00003 0.00000 -0.00012 -0.00012 2.10024 A77 2.12088 -0.00018 0.00000 -0.00083 -0.00083 2.12006 A78 2.08015 0.00003 0.00000 0.00012 0.00012 2.08026 A79 2.12040 -0.00007 0.00000 -0.00033 -0.00033 2.12007 A80 2.08260 0.00005 0.00000 0.00022 0.00022 2.08282 A81 2.07726 0.00055 0.00000 0.00260 0.00260 2.07986 A82 2.05569 -0.00088 0.00000 -0.00412 -0.00412 2.05157 A83 2.14971 0.00033 0.00000 0.00157 0.00157 2.15128 A84 3.14680 -0.00050 0.00000 -0.00233 -0.00233 3.14447 A85 3.15276 -0.00070 0.00000 -0.00331 -0.00331 3.14945 D1 -0.00958 0.00032 0.00000 0.00150 0.00150 -0.00808 D2 -3.11053 -0.00022 0.00000 -0.00101 -0.00102 -3.11155 D3 0.01488 -0.00046 0.00000 -0.00218 -0.00218 0.01270 D4 -3.10666 -0.00018 0.00000 -0.00083 -0.00083 -3.10748 D5 1.16481 0.00051 0.00000 0.00238 0.00238 1.16720 D6 -0.94031 0.00066 0.00000 0.00308 0.00308 -0.93722 D7 -3.03094 0.00031 0.00000 0.00144 0.00144 -3.02951 D8 0.02058 -0.00073 0.00000 -0.00343 -0.00345 0.01713 D9 3.07819 -0.00076 0.00000 -0.00359 -0.00362 3.07457 D10 -0.02621 0.00097 0.00000 0.00455 0.00453 -0.02168 D11 -3.10307 -0.00059 0.00000 -0.00279 -0.00280 -3.10587 D12 -3.07617 0.00097 0.00000 0.00454 0.00452 -3.07165 D13 0.13016 -0.00060 0.00000 -0.00280 -0.00281 0.12735 D14 -1.39330 -0.00014 0.00000 -0.00068 -0.00068 -1.39398 D15 2.75281 0.00007 0.00000 0.00031 0.00032 2.75313 D16 0.71692 -0.00004 0.00000 -0.00016 -0.00016 0.71675 D17 1.64725 -0.00022 0.00000 -0.00106 -0.00106 1.64619 D18 -0.48982 -0.00001 0.00000 -0.00006 -0.00006 -0.48989 D19 -2.52572 -0.00012 0.00000 -0.00054 -0.00054 -2.52626 D20 -0.00946 0.00037 0.00000 0.00176 0.00175 -0.00771 D21 3.12898 0.00021 0.00000 0.00099 0.00099 3.12997 D22 -0.00540 0.00016 0.00000 0.00077 0.00077 -0.00463 D23 3.13941 0.00033 0.00000 0.00155 0.00155 3.14096 D24 0.01857 -0.00063 0.00000 -0.00297 -0.00299 0.01558 D25 3.09183 0.00100 0.00000 0.00469 0.00467 3.09650 D26 0.00140 -0.00008 0.00000 -0.00040 -0.00040 0.00100 D27 3.10179 0.00047 0.00000 0.00222 0.00222 3.10401 D28 0.01054 -0.00028 0.00000 -0.00133 -0.00133 0.00921 D29 -3.13536 -0.00025 0.00000 -0.00116 -0.00116 -3.13653 D30 1.14728 0.00022 0.00000 0.00104 0.00104 1.14832 D31 -3.02495 0.00026 0.00000 0.00124 0.00124 -3.02371 D32 -0.90184 0.00036 0.00000 0.00170 0.00170 -0.90014 D33 -3.02641 -0.00003 0.00000 -0.00016 -0.00016 -3.02657 D34 -0.91546 0.00001 0.00000 0.00005 0.00005 -0.91541 D35 1.20765 0.00011 0.00000 0.00050 0.00050 1.20815 D36 -0.94446 -0.00003 0.00000 -0.00015 -0.00015 -0.94461 D37 1.16649 0.00001 0.00000 0.00006 0.00006 1.16655 D38 -2.99359 0.00011 0.00000 0.00052 0.00052 -2.99307 D39 -0.97636 -0.00005 0.00000 -0.00026 -0.00026 -0.97662 D40 1.16405 -0.00012 0.00000 -0.00058 -0.00058 1.16347 D41 -3.06137 -0.00019 0.00000 -0.00088 -0.00088 -3.06225 D42 -3.08842 0.00009 0.00000 0.00044 0.00044 -3.08798 D43 -0.94801 0.00003 0.00000 0.00012 0.00012 -0.94789 D44 1.10976 -0.00004 0.00000 -0.00018 -0.00018 1.10958 D45 1.07378 0.00019 0.00000 0.00087 0.00087 1.07465 D46 -3.06899 0.00012 0.00000 0.00055 0.00055 -3.06844 D47 -1.01123 0.00005 0.00000 0.00025 0.00025 -1.01098 D48 -0.00262 0.00012 0.00000 0.00056 0.00056 -0.00206 D49 3.13714 0.00058 0.00000 0.00274 0.00274 3.13988 D50 2.08290 -0.00010 0.00000 -0.00048 -0.00048 2.08242 D51 -1.06053 0.00036 0.00000 0.00170 0.00170 -1.05883 D52 -2.08789 -0.00021 0.00000 -0.00101 -0.00101 -2.08890 D53 1.05187 0.00025 0.00000 0.00117 0.00118 1.05304 D54 1.04844 -0.00018 0.00000 -0.00084 -0.00084 1.04759 D55 -3.13429 -0.00032 0.00000 -0.00150 -0.00150 -3.13579 D56 -1.05002 0.00012 0.00000 0.00058 0.00058 -1.04944 D57 -1.08699 -0.00018 0.00000 -0.00087 -0.00087 -1.08785 D58 1.01347 -0.00033 0.00000 -0.00153 -0.00153 1.01195 D59 3.09774 0.00012 0.00000 0.00055 0.00055 3.09829 D60 3.11785 0.00008 0.00000 0.00037 0.00037 3.11822 D61 -1.06487 -0.00006 0.00000 -0.00029 -0.00029 -1.06516 D62 1.01939 0.00038 0.00000 0.00179 0.00179 1.02118 D63 2.19358 0.00044 0.00000 0.00205 0.00205 2.19563 D64 -0.90334 -0.00016 0.00000 -0.00077 -0.00077 -0.90411 D65 -1.94565 0.00053 0.00000 0.00251 0.00251 -1.94314 D66 1.24061 -0.00007 0.00000 -0.00031 -0.00031 1.24030 D67 0.14216 0.00032 0.00000 0.00152 0.00152 0.14367 D68 -2.95477 -0.00028 0.00000 -0.00130 -0.00130 -2.95607 D69 -0.01759 0.00052 0.00000 0.00245 0.00245 -0.01515 D70 3.12864 0.00048 0.00000 0.00227 0.00227 3.13091 D71 3.10182 0.00020 0.00000 0.00094 0.00094 3.10277 D72 -0.03512 0.00016 0.00000 0.00076 0.00076 -0.03436 D73 3.00242 0.00004 0.00000 0.00020 0.00020 3.00261 D74 -0.13148 -0.00011 0.00000 -0.00050 -0.00050 -0.13198 D75 -0.14406 0.00008 0.00000 0.00040 0.00040 -0.14366 D76 3.00523 -0.00006 0.00000 -0.00030 -0.00030 3.00493 D77 -3.13755 -0.00014 0.00000 -0.00066 -0.00066 -3.13821 D78 -0.00279 -0.00022 0.00000 -0.00105 -0.00105 -0.00384 D79 -0.00353 0.00000 0.00000 0.00001 0.00001 -0.00352 D80 3.13122 -0.00008 0.00000 -0.00038 -0.00038 3.13085 D81 3.13411 0.00019 0.00000 0.00087 0.00087 3.13498 D82 -0.00985 0.00009 0.00000 0.00040 0.00040 -0.00945 D83 0.00001 0.00004 0.00000 0.00020 0.00020 0.00021 D84 3.13923 -0.00006 0.00000 -0.00027 -0.00027 3.13896 D85 0.00571 -0.00008 0.00000 -0.00039 -0.00039 0.00533 D86 3.13908 0.00000 0.00000 0.00001 0.00001 3.13909 D87 -3.12912 -0.00000 0.00000 -0.00001 -0.00001 -3.12913 D88 0.00424 0.00008 0.00000 0.00039 0.00039 0.00463 D89 3.13596 0.00011 0.00000 0.00052 0.00052 3.13649 D90 -0.00433 0.00011 0.00000 0.00051 0.00051 -0.00383 D91 0.00255 0.00003 0.00000 0.00014 0.00014 0.00269 D92 -3.13775 0.00003 0.00000 0.00012 0.00012 -3.13763 D93 -3.13943 -0.00007 0.00000 -0.00031 -0.00031 -3.13974 D94 0.00312 -0.00003 0.00000 -0.00012 -0.00012 0.00300 D95 0.00087 -0.00006 0.00000 -0.00030 -0.00030 0.00057 D96 -3.13977 -0.00002 0.00000 -0.00010 -0.00010 -3.13987 D97 0.00128 -0.00001 0.00000 -0.00007 -0.00007 0.00121 D98 -3.13792 0.00009 0.00000 0.00040 0.00040 -3.13751 D99 -3.14127 -0.00006 0.00000 -0.00026 -0.00026 -3.14153 D100 0.00271 0.00004 0.00000 0.00021 0.00021 0.00292 D101 3.13459 0.00044 0.00000 0.00207 0.00206 3.13665 D102 0.00708 0.00008 0.00000 0.00038 0.00038 0.00746 D103 -0.00526 -0.00000 0.00000 -0.00001 -0.00001 -0.00528 D104 -3.13277 -0.00036 0.00000 -0.00170 -0.00170 -3.13446 D105 0.04546 -0.00076 0.00000 -0.00357 -0.00358 0.04188 D106 -3.13166 -0.00044 0.00000 -0.00205 -0.00206 -3.13372 D107 -3.09790 -0.00031 0.00000 -0.00147 -0.00147 -3.09937 D108 0.00816 0.00001 0.00000 0.00005 0.00005 0.00821 D109 -3.14155 -0.00003 0.00000 -0.00015 -0.00015 3.14148 D110 -0.00420 0.00005 0.00000 0.00023 0.00023 -0.00397 D111 -0.01413 0.00032 0.00000 0.00152 0.00152 -0.01260 D112 3.12323 0.00041 0.00000 0.00191 0.00191 3.12514 D113 -3.13493 -0.00000 0.00000 -0.00002 -0.00002 -3.13495 D114 -0.00252 0.00009 0.00000 0.00044 0.00044 -0.00208 D115 0.01091 -0.00009 0.00000 -0.00041 -0.00041 0.01050 D116 -3.13986 0.00001 0.00000 0.00006 0.00006 -3.13981 D117 -0.00794 0.00009 0.00000 0.00041 0.00041 -0.00752 D118 3.12414 0.00019 0.00000 0.00091 0.00091 3.12505 D119 -3.14024 -0.00001 0.00000 -0.00006 -0.00006 -3.14029 D120 -0.00816 0.00009 0.00000 0.00044 0.00043 -0.00772 D121 3.10496 0.00029 0.00000 0.00138 0.00137 3.10634 D122 -0.00151 -0.00005 0.00000 -0.00024 -0.00025 -0.00176 D123 -0.02732 0.00019 0.00000 0.00090 0.00090 -0.02643 D124 -3.13380 -0.00015 0.00000 -0.00073 -0.00073 -3.13452 Item Value Threshold Converged? Maximum Force 0.010641 0.000002 NO RMS Force 0.000932 0.000001 NO Maximum Displacement 0.045793 0.000006 NO RMS Displacement 0.007553 0.000004 NO Predicted change in Energy=-1.532445D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.866292 8.180330 6.731850 2 9 0 -1.879280 10.887314 2.954308 3 9 0 2.385951 9.423242 -0.065208 4 8 0 1.170397 8.334811 4.435210 5 7 0 1.097586 11.245726 4.997039 6 7 0 2.349304 10.990714 5.470206 7 7 0 2.331505 12.911837 4.255752 8 7 0 -0.476534 7.271187 6.496258 9 7 0 3.557434 4.014900 12.062443 10 6 0 3.039582 12.020915 5.000657 11 6 0 1.112190 12.378944 4.267475 12 6 0 0.005899 10.319681 5.201533 13 6 0 0.032648 9.134102 4.204565 14 6 0 -1.267594 8.278938 4.379312 15 6 0 -1.243314 7.055829 3.464873 16 6 0 -1.419775 7.861405 5.811269 17 6 0 -2.132686 7.457411 8.099729 18 6 0 -0.857215 7.037702 7.800964 19 6 0 2.815329 4.525620 11.352033 20 6 0 0.077647 6.387946 8.721261 21 6 0 -0.206615 6.281464 10.095152 22 6 0 0.682115 5.670300 10.959382 23 6 0 1.893731 5.150237 10.466595 24 6 0 2.189985 5.251985 9.096286 25 6 0 1.290903 5.862481 8.240021 26 6 0 0.143318 9.649233 2.778859 27 6 0 1.235056 9.301784 1.983002 28 6 0 1.319587 9.774950 0.681139 29 6 0 0.347582 10.590897 0.118995 30 6 0 -0.740826 10.950958 0.903283 31 6 0 -0.821771 10.480382 2.203001 32 1 0 4.095184 12.131541 5.209444 33 1 0 0.217876 12.791385 3.820135 34 1 0 1.047236 7.925029 5.305937 35 1 0 -2.120300 8.909866 4.113481 36 1 0 -2.676974 7.363504 9.028683 37 1 0 -1.130816 6.687339 10.493842 38 1 0 0.454148 5.595611 12.017274 39 1 0 3.123029 4.849870 8.715629 40 1 0 1.517082 5.938037 7.181693 41 1 0 2.006361 8.654422 2.381604 42 1 0 0.448777 10.938885 -0.902334 43 1 0 -1.522816 11.598072 0.523144 44 1 0 -0.927170 10.877960 5.109981 45 1 0 0.079038 9.939167 6.223318 46 1 0 -0.384619 6.422596 3.697501 47 1 0 -2.154701 6.466383 3.586467 48 1 0 -1.176542 7.360115 2.416915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.750976 0.000000 3 F 8.679337 5.427079 0.000000 4 O 4.646857 4.243686 4.787068 0.000000 5 N 5.302692 3.628077 5.532421 2.965532 0.000000 6 N 6.057429 4.921520 5.753183 3.084616 1.362247 7 N 7.452202 4.850068 5.553734 4.725415 2.201815 8 N 2.567681 5.252569 7.475159 2.844574 4.530174 9 N 9.329002 12.639068 13.330508 9.084836 10.404597 10 C 7.254410 5.446816 5.730456 4.171444 2.091000 11 C 6.287274 3.591415 5.397294 4.048028 1.347835 12 C 3.894634 2.987663 5.848659 2.425493 1.446083 13 C 3.962411 2.879646 4.883912 1.409446 2.494206 14 C 2.846048 3.034538 5.866139 2.439272 3.844151 15 C 3.817289 3.917321 5.589068 2.898853 5.038113 16 C 1.744016 4.186824 7.173275 2.970967 4.295778 17 C 1.712274 6.189006 9.536707 5.010877 5.866231 18 C 2.546565 6.273292 8.836605 4.137874 5.421320 19 C 8.184364 11.533962 12.430786 8.065864 9.407253 20 C 3.979595 7.571765 9.578274 4.832662 6.205492 21 C 4.689496 8.660445 10.946464 6.176353 7.234334 22 C 6.063289 9.892380 11.769844 7.064195 8.173587 23 C 6.766654 10.177628 11.376280 6.858741 8.228297 24 C 6.303308 9.275760 10.068305 5.680581 7.343166 25 C 4.992922 7.952217 9.102471 4.539110 6.287577 26 C 5.180884 2.377925 3.628939 2.350765 2.894778 27 C 6.374187 3.627179 2.352547 2.636767 3.589183 28 C 7.528313 4.078897 1.348282 4.023595 4.565026 29 C 7.737549 3.617427 2.356331 4.939298 4.978617 30 C 6.794569 2.346664 3.612288 4.792860 4.497275 31 C 5.475470 1.359552 4.068390 3.681707 3.475102 32 H 8.148125 6.505994 6.170763 4.854789 3.132951 33 H 6.265142 2.961960 5.580397 4.598551 2.132617 34 H 4.173022 4.782236 5.734631 0.970183 3.335413 35 H 2.818613 2.304793 6.166953 3.356023 4.073292 36 H 2.445094 7.067643 10.610117 6.070065 6.750785 37 H 4.403803 8.662826 11.460643 6.687059 7.480609 38 H 6.755872 10.751017 12.820648 8.093450 9.034463 39 H 7.134376 9.729679 9.927846 5.854876 7.670549 40 H 4.944108 7.341757 8.088211 3.661677 5.755020 41 H 6.549209 4.517964 2.592694 2.240153 3.792259 42 H 8.768128 4.505131 2.598191 5.982585 5.942871 43 H 7.213454 2.557890 4.511597 5.762511 5.196768 44 H 3.697007 2.356592 6.314710 3.364924 2.060981 45 H 3.468008 3.926884 6.718153 2.638627 2.061139 46 H 4.295998 4.766555 5.553190 2.572714 5.210405 47 H 3.652041 4.474384 6.534162 3.907386 5.950564 48 H 4.706025 3.636449 4.807160 3.245254 5.189091 6 7 8 9 10 6 N 0.000000 7 N 2.272868 0.000000 8 N 4.782575 6.687442 0.000000 9 N 9.673632 11.899698 7.606492 0.000000 10 C 1.325999 1.360147 6.095885 10.687996 0.000000 11 C 2.214541 1.330730 5.794885 11.691790 2.092984 12 C 2.452349 3.608631 3.346994 9.971747 3.483931 13 C 3.227344 4.422516 2.996928 10.018812 4.243713 14 C 4.650348 5.867925 2.474429 10.024640 5.739358 15 C 5.693117 6.906349 3.134266 10.305951 6.734531 16 C 4.910688 6.480633 1.306626 8.868223 6.151787 17 C 6.283857 8.028445 2.312712 7.741541 7.561890 18 C 5.598259 7.565839 1.379018 6.840078 6.918031 19 C 8.752743 10.996359 6.477117 1.147274 9.826988 20 C 6.075793 8.220815 2.457208 5.376222 7.371994 21 C 7.078127 9.192523 3.742251 4.814106 8.332645 22 C 7.824154 10.004949 4.881063 3.496363 9.021882 23 C 7.699521 9.950309 5.087255 2.569753 8.854133 24 C 6.790202 9.062236 4.236466 3.492619 7.957034 25 C 5.923754 8.163986 2.854644 4.812653 7.174793 26 C 3.729516 4.196899 4.456274 11.383621 4.353115 27 C 4.031702 4.404553 5.236635 11.616355 4.444798 28 C 5.047134 4.862294 6.581071 12.950684 5.163427 29 C 5.727321 5.141544 7.236652 14.006885 5.755210 30 C 5.514278 4.952102 6.700144 13.824282 5.676686 31 C 4.581570 4.479834 5.371236 12.577301 5.011005 32 H 2.101804 2.151501 6.795553 10.636382 1.081724 33 H 3.241626 2.161412 6.173850 12.494598 3.154249 34 H 3.334784 5.255520 2.041140 8.200035 4.564966 35 H 5.113511 5.987870 3.326389 10.926269 6.090164 36 H 7.147229 8.868468 3.356133 7.699656 8.402112 37 H 7.474436 9.468147 4.092632 5.619798 8.718620 38 H 8.692690 10.830183 5.844257 3.482969 9.859103 39 H 6.988662 9.247288 4.872910 3.476642 8.076625 40 H 5.399197 7.606465 2.494317 5.628784 6.639000 41 H 3.887843 4.663017 5.000849 10.846642 4.388651 42 H 6.650109 5.834643 8.309475 15.023008 6.536694 43 H 6.311546 5.523960 7.449479 14.712881 6.406434 44 H 3.298145 3.935140 3.890199 10.749418 4.129579 45 H 2.612860 4.216834 2.738845 9.016183 3.820130 46 H 5.611107 7.056857 2.926021 9.555576 6.690631 47 H 6.656133 7.881489 3.454105 10.510967 7.735201 48 H 5.910619 6.819775 4.139923 11.253319 6.795180 11 12 13 14 15 11 C 0.000000 12 C 2.517321 0.000000 13 C 3.420287 1.549277 0.000000 14 C 4.741933 2.542138 1.566037 0.000000 15 C 5.876063 3.902468 2.548419 1.527345 0.000000 16 C 5.403916 2.906450 2.512129 1.499331 2.487100 17 C 7.031136 4.600617 4.761541 3.907018 4.736470 18 C 6.700221 4.274739 4.256857 3.662892 4.353284 19 C 10.712905 8.904644 8.948057 8.909349 9.223981 20 C 7.536481 5.277516 5.286203 4.923215 5.460826 21 C 8.536997 6.348217 6.549336 6.147064 6.755367 22 C 9.485382 7.431476 7.618877 7.341912 7.860956 23 C 9.554794 7.616294 7.651656 7.539082 7.905469 24 C 8.675977 6.754322 6.607107 6.585373 6.837704 25 C 7.633960 5.545293 5.345242 5.224006 5.536097 26 C 3.256687 2.517486 1.519949 2.535711 3.019786 27 C 3.834427 3.592476 2.531648 3.612724 3.658219 28 C 4.436846 4.738826 3.805448 4.754792 4.659534 29 C 4.581662 5.101226 4.348944 5.109232 5.120797 30 C 4.097633 4.408068 3.846776 4.415875 4.688951 31 C 3.406875 3.114813 2.559054 3.127530 3.673906 32 H 3.137956 4.472712 5.147681 6.655153 7.570069 33 H 1.081674 2.839457 3.682094 4.783459 5.929409 34 H 4.573836 2.613358 1.924647 2.518397 3.064579 35 H 4.744176 2.773475 2.166510 1.093546 2.151105 36 H 7.885524 5.530268 5.809404 4.943786 5.753783 37 H 8.728865 6.518785 6.848014 6.319760 7.039520 38 H 10.320175 8.304944 8.587026 8.276660 8.840655 39 H 8.973099 7.210008 6.946568 7.059726 7.176465 40 H 7.081093 5.040190 4.613206 4.592121 4.762771 41 H 4.269439 3.837569 2.729253 3.853649 3.780127 42 H 5.407478 6.151159 5.432387 6.157681 6.083896 43 H 4.644678 5.085133 4.695048 5.094293 5.418843 44 H 2.668662 1.091181 2.186794 2.721154 4.173130 45 H 3.293210 1.092788 2.173855 2.823143 4.203721 46 H 6.167932 4.195461 2.789891 2.165760 1.091996 47 H 6.789309 4.703673 3.504749 2.168160 1.092181 48 H 5.818204 4.232174 2.793718 2.168762 1.093282 16 17 18 19 20 16 C 0.000000 17 C 2.430741 0.000000 18 C 2.225724 1.375589 0.000000 19 C 7.730694 6.607249 5.692822 0.000000 20 C 3.589068 2.532910 1.463932 4.228962 0.000000 21 C 4.724364 3.012360 2.501694 3.714147 1.407025 22 C 5.976784 4.392549 3.770269 2.452564 2.426846 23 C 6.324699 5.209332 4.270342 1.422494 2.806470 24 C 5.534508 4.954040 3.761924 2.450930 2.427554 25 C 4.152386 3.779477 2.487634 3.714255 1.407016 26 C 3.851636 6.188371 5.748278 10.338779 6.778824 27 C 4.876315 7.222032 6.584249 10.634272 7.431970 28 C 6.122418 8.504391 7.932396 11.985854 8.812366 29 C 6.555583 8.925390 8.549233 13.002250 9.577925 30 C 5.839061 8.119789 7.931275 12.771357 9.089101 31 C 4.498472 6.754869 6.571947 11.506193 7.748852 32 H 7.000788 8.305878 7.562369 9.859992 7.839793 33 H 5.563382 7.231275 7.078678 11.480380 8.065032 34 H 2.519039 4.258621 3.261816 7.158031 3.868743 35 H 2.114826 4.242635 4.324108 9.796871 5.694093 36 H 3.490015 1.080751 2.219226 6.604313 2.938395 37 H 4.836157 2.707126 2.729323 4.580565 2.166116 38 H 6.867308 5.050265 4.645059 2.676304 3.410755 39 H 6.175899 5.899250 4.633095 2.674031 3.411754 40 H 3.768625 4.058583 2.688874 4.590436 2.155148 41 H 4.912218 7.159714 6.339031 9.908079 7.003435 42 H 7.618060 9.991084 9.626642 14.032108 10.651872 43 H 6.475922 8.655729 8.614329 13.641991 9.844594 44 H 3.135932 4.700214 4.689761 9.660317 5.849036 45 H 2.594864 3.817297 3.432788 7.943393 4.341761 46 H 2.758575 4.848319 4.176136 8.510584 5.045103 47 H 2.726893 4.620840 4.446556 9.421878 5.599611 48 H 3.439781 5.763511 5.403138 10.188510 6.500991 21 22 23 24 25 21 C 0.000000 22 C 1.382120 0.000000 23 C 2.414353 1.407593 0.000000 24 C 2.793072 2.433061 1.405655 0.000000 25 C 2.420665 2.793292 2.414193 1.383562 0.000000 26 C 8.061790 9.112802 9.077786 7.964579 6.743940 27 C 8.775404 9.698908 9.467869 8.240847 7.140182 28 C 10.156642 11.085883 10.838486 9.593201 8.511459 29 C 10.881271 11.909584 11.792548 10.606139 9.444514 30 C 10.323759 11.447062 11.491135 10.401597 9.156868 31 C 8.960768 10.103107 10.201538 9.161014 7.888853 32 H 8.752086 9.298304 9.012360 8.128075 7.506630 33 H 9.051801 10.094266 10.265041 9.411138 8.288334 34 H 5.216324 6.097422 5.920171 4.776796 3.594764 35 H 6.808162 8.075560 8.402935 7.535714 6.160454 36 H 2.900145 4.228241 5.278020 5.305693 4.314986 37 H 1.085281 2.130214 3.392831 3.878288 3.409519 38 H 2.145124 1.084750 2.162258 3.415169 3.878018 39 H 3.878025 3.415494 2.160388 1.084974 2.146689 40 H 3.402546 3.878117 3.398982 2.142226 1.084861 41 H 8.368214 9.178066 8.812439 7.529757 6.529002 42 H 11.961012 12.981246 12.839350 11.633789 10.491030 43 H 11.028238 12.203084 12.333677 11.294090 10.018194 44 H 6.819010 7.995311 8.334123 7.566959 6.314430 45 H 5.333993 6.404469 6.650741 5.888948 4.706917 46 H 6.401683 7.378265 7.254683 6.094735 4.873971 47 H 6.796485 7.939846 8.090625 7.121037 5.821722 48 H 7.814062 8.904146 8.894239 7.771210 6.499212 26 27 28 29 30 26 C 0.000000 27 C 1.394992 0.000000 28 C 2.408287 1.387761 0.000000 29 C 2.829016 2.433916 1.388008 0.000000 30 C 2.448261 2.790999 2.382780 1.389022 0.000000 31 C 1.397790 2.380763 2.720131 2.392213 1.384652 32 H 5.261829 5.157305 5.810595 6.506211 6.582081 33 H 3.311032 4.072718 4.490651 4.307831 3.579708 34 H 3.189995 3.601753 4.988501 5.873733 5.633539 35 H 2.729807 3.993865 4.935805 4.987207 4.046527 36 H 7.227648 8.288698 9.563946 9.947188 9.090688 37 H 8.361650 9.212332 10.574827 11.183062 10.502826 38 H 10.093403 10.725304 12.112962 12.904778 12.394697 39 H 8.194987 8.289285 9.594888 10.703487 10.638863 40 H 5.919894 6.198445 7.551034 8.538064 8.345415 41 H 2.149044 1.082992 2.149145 3.408941 3.873827 42 H 3.912505 3.409326 2.149521 1.083720 2.162303 43 H 3.415000 3.874272 3.380531 2.162436 1.083869 44 H 2.844265 4.115525 5.087160 5.159200 4.211456 45 H 3.457237 4.441049 5.681697 6.144887 5.477104 46 H 3.396146 3.721904 4.820896 5.542252 5.332972 47 H 4.007949 4.701175 5.608763 5.941077 5.413864 48 H 2.667038 3.126365 3.882654 4.247510 3.921107 31 32 33 34 35 31 C 0.000000 32 H 5.995121 0.000000 33 H 3.006114 4.171222 0.000000 34 H 4.432970 5.195579 5.155275 0.000000 35 H 2.793320 7.086083 4.540849 3.524932 0.000000 36 H 7.729595 9.120465 8.060460 5.295649 5.182695 37 H 9.122539 9.212777 9.144217 5.761089 6.828448 38 H 11.036708 10.115438 10.909999 7.128815 8.948856 39 H 9.469871 8.140096 9.771052 5.039001 8.071917 40 H 7.133758 6.992558 7.743151 2.772608 5.610369 41 H 3.371106 4.944716 4.731016 3.162856 4.482631 42 H 3.386388 7.216131 5.078069 6.927056 5.989615 43 H 2.136028 7.335389 3.914608 6.555266 4.524816 44 H 2.935934 5.177393 2.576049 3.557594 2.507980 45 H 4.155397 4.686563 3.732253 2.415729 3.216825 46 H 4.346293 7.412602 6.398399 2.625754 3.061395 47 H 4.450041 8.590060 6.759391 3.916201 2.499907 48 H 3.147648 7.639098 5.780321 3.689277 2.484098 36 37 38 39 40 36 H 0.000000 37 H 2.234838 0.000000 38 H 4.675581 2.454552 0.000000 39 H 6.329013 4.963218 4.310443 0.000000 40 H 4.799317 4.306175 4.962855 2.473083 0.000000 41 H 8.233089 8.917382 10.227993 7.472714 5.537057 42 H 11.008123 12.265545 13.980948 11.693287 9.565629 43 H 9.571198 11.121321 13.116896 11.586153 9.252743 44 H 5.547020 6.825594 8.804655 8.108186 5.888055 45 H 4.701033 5.502318 7.251008 6.432608 4.358382 46 H 5.878920 6.842306 8.402742 6.321288 3.998857 47 H 5.540335 6.986343 8.868081 7.534976 5.165926 48 H 6.779880 8.105027 9.896440 8.028789 5.655177 41 42 43 44 45 41 H 0.000000 42 H 4.292911 0.000000 43 H 4.957221 2.520654 0.000000 44 H 4.581895 6.168053 4.681072 0.000000 45 H 4.485968 7.204933 6.148975 1.770115 0.000000 46 H 3.525538 6.499992 6.177182 4.705287 4.354423 47 H 4.853210 6.850599 6.009780 4.825965 4.899266 48 H 3.436182 5.144577 4.654734 4.437344 4.766203 46 47 48 46 H 0.000000 47 H 1.774102 0.000000 48 H 1.773692 1.767316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2400771 0.0702787 0.0649866 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.2050642639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.001328 0.001325 -0.001853 Rot= 1.000000 -0.000024 0.000060 -0.000022 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2557. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2807 1559. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3197 439. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28347991 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 -0.000450235 -0.000754390 -0.000512029 2 9 -0.000800507 -0.000544688 0.000793269 3 9 -0.000918290 0.000217619 0.000551835 4 8 0.000663944 0.002141288 -0.001358669 5 7 0.004337851 0.000211680 0.000274453 6 7 -0.001911396 -0.002664590 0.002046486 7 7 -0.005830563 -0.001762538 -0.001344884 8 7 0.000111162 0.000123663 0.000409775 9 7 0.034645135 -0.023532518 0.033254386 10 6 -0.005190789 0.000092923 -0.002405526 11 6 0.007512295 0.004532239 0.002571855 12 6 0.001361396 -0.000628267 0.000064070 13 6 0.000360495 -0.000146432 -0.000519423 14 6 0.000776985 -0.000065070 -0.000304022 15 6 -0.000918990 0.000163577 -0.000317865 16 6 -0.000118413 0.001469145 0.000396858 17 6 0.000239738 0.000072185 0.000124558 18 6 0.000103438 -0.000850021 0.000221104 19 6 -0.033541567 0.022416852 -0.032149506 20 6 0.001681733 -0.000810895 0.000997283 21 6 0.000077849 0.000039636 -0.003340200 22 6 0.003336003 -0.001315069 -0.000829894 23 6 -0.002618777 0.001832303 -0.001949679 24 6 -0.000364625 -0.000402726 0.003169247 25 6 -0.003152942 0.001627526 0.000392818 26 6 -0.002463544 -0.000376778 -0.001023231 27 6 0.000309805 -0.000468024 -0.001632928 28 6 -0.000061137 0.000056222 -0.000178947 29 6 0.002265455 -0.000824154 -0.000440121 30 6 -0.000484683 0.000382090 0.000589130 31 6 0.002005776 0.000067915 0.001503117 32 1 -0.000432481 -0.000032101 -0.000004216 33 1 0.000445282 -0.000080805 -0.001225455 34 1 -0.000555602 -0.001697579 0.001860198 35 1 -0.000535580 0.000372847 -0.000009049 36 1 0.000227897 0.000277174 -0.000091069 37 1 -0.000138561 0.000316471 -0.000097587 38 1 0.000207320 -0.000124781 0.000019160 39 1 -0.000020671 -0.000006180 0.000204881 40 1 -0.000275931 0.000060669 0.000159841 41 1 0.000024250 0.000651960 -0.000014193 42 1 0.000114256 -0.000062184 -0.000043599 43 1 -0.000174730 -0.000062801 0.000029999 44 1 -0.000512068 0.000430674 -0.000183051 45 1 0.000114441 -0.000100476 0.000025333 46 1 0.000103376 0.000091222 -0.000115442 47 1 0.000042410 -0.000292273 0.000328755 48 1 0.000403792 -0.000042544 0.000102174 ------------------------------------------------------------------- Cartesian Forces: Max 0.034645135 RMS 0.006362326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053476362 RMS 0.003446045 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 22 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 ITU= 1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00381306 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29571 -0.00016 0.00000 -0.00015 -0.00015 3.29556 R2 3.23573 0.00028 0.00000 0.00026 0.00026 3.23599 R3 2.56918 0.00090 0.00000 0.00084 0.00084 2.57002 R4 2.54788 -0.00109 0.00000 -0.00102 -0.00102 2.54687 R5 2.66347 -0.00008 0.00000 -0.00008 -0.00008 2.66339 R6 1.83338 0.00246 0.00000 0.00230 0.00230 1.83568 R7 2.57427 -0.00426 0.00000 -0.00398 -0.00398 2.57029 R8 2.54704 0.00155 0.00000 0.00145 0.00145 2.54848 R9 2.73270 -0.00061 0.00000 -0.00057 -0.00057 2.73213 R10 2.50577 0.00003 0.00000 0.00002 0.00002 2.50580 R11 2.57030 -0.00084 0.00000 -0.00079 -0.00079 2.56952 R12 2.51472 -0.00883 0.00000 -0.00826 -0.00826 2.50646 R13 2.46916 0.00043 0.00000 0.00040 0.00040 2.46957 R14 2.60597 -0.00006 0.00000 -0.00006 -0.00006 2.60591 R15 2.16803 0.05348 0.00000 0.05000 0.05000 2.21803 R16 2.04416 -0.00043 0.00000 -0.00040 -0.00040 2.04376 R17 2.04407 0.00011 0.00000 0.00010 0.00010 2.04417 R18 2.92771 -0.00011 0.00000 -0.00010 -0.00010 2.92761 R19 2.06203 0.00067 0.00000 0.00063 0.00063 2.06266 R20 2.06507 0.00007 0.00000 0.00006 0.00006 2.06513 R21 2.95938 -0.00019 0.00000 -0.00018 -0.00018 2.95920 R22 2.87229 -0.00046 0.00000 -0.00043 -0.00043 2.87185 R23 2.88626 0.00006 0.00000 0.00006 0.00006 2.88632 R24 2.83333 0.00025 0.00000 0.00023 0.00023 2.83356 R25 2.06650 0.00063 0.00000 0.00059 0.00059 2.06710 R26 2.06357 0.00001 0.00000 0.00000 0.00000 2.06358 R27 2.06392 0.00016 0.00000 0.00015 0.00015 2.06407 R28 2.06600 -0.00008 0.00000 -0.00008 -0.00008 2.06592 R29 2.59949 -0.00010 0.00000 -0.00009 -0.00009 2.59939 R30 2.04232 -0.00022 0.00000 -0.00020 -0.00020 2.04212 R31 2.76643 -0.00027 0.00000 -0.00025 -0.00025 2.76618 R32 2.68812 0.00189 0.00000 0.00177 0.00177 2.68989 R33 2.65889 -0.00273 0.00000 -0.00255 -0.00255 2.65634 R34 2.65888 -0.00325 0.00000 -0.00304 -0.00304 2.65584 R35 2.61183 0.00132 0.00000 0.00124 0.00124 2.61307 R36 2.05088 0.00020 0.00000 0.00019 0.00019 2.05107 R37 2.65997 -0.00316 0.00000 -0.00296 -0.00296 2.65701 R38 2.04988 -0.00002 0.00000 -0.00001 -0.00001 2.04987 R39 2.65630 -0.00261 0.00000 -0.00244 -0.00244 2.65386 R40 2.61455 0.00130 0.00000 0.00122 0.00122 2.61577 R41 2.05030 -0.00009 0.00000 -0.00008 -0.00008 2.05022 R42 2.05009 -0.00021 0.00000 -0.00020 -0.00020 2.04989 R43 2.63615 0.00081 0.00000 0.00075 0.00075 2.63691 R44 2.64144 -0.00232 0.00000 -0.00216 -0.00216 2.63928 R45 2.62249 -0.00097 0.00000 -0.00090 -0.00090 2.62158 R46 2.04656 -0.00038 0.00000 -0.00035 -0.00035 2.04621 R47 2.62296 -0.00134 0.00000 -0.00125 -0.00125 2.62170 R48 2.62487 0.00167 0.00000 0.00156 0.00156 2.62643 R49 2.04793 0.00003 0.00000 0.00003 0.00003 2.04796 R50 2.61661 0.00043 0.00000 0.00041 0.00041 2.61702 R51 2.04822 0.00008 0.00000 0.00007 0.00007 2.04829 A1 1.55992 -0.00008 0.00000 -0.00008 -0.00008 1.55984 A2 1.85868 0.00023 0.00000 0.00022 0.00022 1.85889 A3 1.91288 0.00172 0.00000 0.00161 0.00161 1.91448 A4 2.12313 -0.00144 0.00000 -0.00135 -0.00135 2.12178 A5 2.24354 -0.00028 0.00000 -0.00026 -0.00026 2.24328 A6 1.78227 -0.00441 0.00000 -0.00412 -0.00412 1.77814 A7 1.78224 -0.00183 0.00000 -0.00171 -0.00171 1.78053 A8 1.95325 0.00017 0.00000 0.00016 0.00016 1.95341 A9 2.01732 0.00340 0.00000 0.00317 0.00317 2.02049 A10 2.11660 -0.00173 0.00000 -0.00162 -0.00162 2.11499 A11 2.14926 -0.00167 0.00000 -0.00156 -0.00156 2.14770 A12 1.92985 0.00114 0.00000 0.00106 0.00106 1.93091 A13 2.13587 0.00009 0.00000 0.00008 0.00008 2.13596 A14 2.21583 -0.00115 0.00000 -0.00108 -0.00108 2.21476 A15 1.96711 -0.00011 0.00000 -0.00011 -0.00011 1.96700 A16 1.88182 -0.00015 0.00000 -0.00014 -0.00014 1.88168 A17 1.88040 0.00017 0.00000 0.00016 0.00016 1.88056 A18 1.93082 -0.00003 0.00000 -0.00003 -0.00003 1.93079 A19 1.91142 0.00006 0.00000 0.00006 0.00006 1.91148 A20 1.89002 0.00007 0.00000 0.00007 0.00007 1.89009 A21 1.92048 -0.00008 0.00000 -0.00008 -0.00008 1.92040 A22 1.92015 0.00026 0.00000 0.00024 0.00024 1.92039 A23 1.86180 0.00024 0.00000 0.00023 0.00023 1.86203 A24 1.90894 -0.00010 0.00000 -0.00009 -0.00009 1.90885 A25 1.92358 -0.00025 0.00000 -0.00023 -0.00023 1.92335 A26 1.92857 -0.00006 0.00000 -0.00006 -0.00006 1.92851 A27 1.93616 0.00004 0.00000 0.00003 0.00003 1.93619 A28 1.92081 0.00019 0.00000 0.00018 0.00018 1.92099 A29 1.88098 0.00002 0.00000 0.00002 0.00002 1.88100 A30 1.92881 -0.00016 0.00000 -0.00015 -0.00015 1.92866 A31 1.90592 0.00003 0.00000 0.00002 0.00002 1.90594 A32 1.88988 -0.00011 0.00000 -0.00010 -0.00010 1.88977 A33 1.92766 -0.00012 0.00000 -0.00011 -0.00011 1.92754 A34 1.93079 0.00005 0.00000 0.00005 0.00005 1.93084 A35 1.93048 0.00005 0.00000 0.00005 0.00005 1.93053 A36 1.89600 -0.00005 0.00000 -0.00005 -0.00005 1.89596 A37 1.89396 -0.00016 0.00000 -0.00015 -0.00015 1.89381 A38 1.88377 0.00023 0.00000 0.00021 0.00021 1.88398 A39 1.98737 -0.00008 0.00000 -0.00007 -0.00007 1.98730 A40 2.13814 0.00002 0.00000 0.00002 0.00002 2.13816 A41 2.15700 0.00007 0.00000 0.00007 0.00007 2.15707 A42 1.93111 0.00023 0.00000 0.00022 0.00022 1.93133 A43 2.10317 -0.00010 0.00000 -0.00010 -0.00010 2.10307 A44 2.24867 -0.00013 0.00000 -0.00012 -0.00012 2.24855 A45 1.99302 -0.00024 0.00000 -0.00022 -0.00022 1.99280 A46 2.08706 0.00019 0.00000 0.00018 0.00018 2.08724 A47 2.20310 0.00005 0.00000 0.00005 0.00005 2.20315 A48 2.11579 0.00021 0.00000 0.00020 0.00020 2.11600 A49 2.09601 0.00019 0.00000 0.00018 0.00018 2.09619 A50 2.07136 -0.00040 0.00000 -0.00038 -0.00038 2.07098 A51 2.11078 0.00021 0.00000 0.00020 0.00020 2.11098 A52 2.09723 -0.00034 0.00000 -0.00031 -0.00031 2.09692 A53 2.07515 0.00012 0.00000 0.00011 0.00011 2.07527 A54 2.09204 0.00030 0.00000 0.00028 0.00028 2.09232 A55 2.10032 0.00010 0.00000 0.00009 0.00009 2.10041 A56 2.09080 -0.00039 0.00000 -0.00037 -0.00037 2.09043 A57 2.09670 0.00021 0.00000 0.00019 0.00019 2.09689 A58 2.09675 0.00041 0.00000 0.00039 0.00039 2.09714 A59 2.08974 -0.00062 0.00000 -0.00058 -0.00058 2.08916 A60 2.09244 0.00038 0.00000 0.00035 0.00035 2.09279 A61 2.09029 -0.00038 0.00000 -0.00036 -0.00036 2.08993 A62 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A63 2.11000 0.00014 0.00000 0.00013 0.00013 2.11013 A64 2.07994 -0.00032 0.00000 -0.00030 -0.00030 2.07964 A65 2.09324 0.00018 0.00000 0.00017 0.00017 2.09341 A66 2.10332 0.00100 0.00000 0.00094 0.00094 2.10425 A67 2.13848 -0.00145 0.00000 -0.00135 -0.00135 2.13713 A68 2.04138 0.00044 0.00000 0.00042 0.00042 2.04180 A69 2.09203 0.00019 0.00000 0.00018 0.00018 2.09221 A70 2.09010 -0.00004 0.00000 -0.00004 -0.00004 2.09007 A71 2.10099 -0.00015 0.00000 -0.00014 -0.00014 2.10085 A72 2.06977 0.00003 0.00000 0.00003 0.00003 2.06980 A73 2.07489 -0.00002 0.00000 -0.00002 -0.00002 2.07487 A74 2.13851 -0.00001 0.00000 -0.00001 -0.00001 2.13850 A75 2.06285 -0.00023 0.00000 -0.00022 -0.00022 2.06263 A76 2.10024 -0.00002 0.00000 -0.00002 -0.00002 2.10022 A77 2.12006 0.00025 0.00000 0.00024 0.00024 2.12030 A78 2.08026 0.00001 0.00000 0.00001 0.00001 2.08027 A79 2.12007 0.00011 0.00000 0.00010 0.00010 2.12017 A80 2.08282 -0.00012 0.00000 -0.00011 -0.00011 2.08270 A81 2.07986 -0.00059 0.00000 -0.00055 -0.00055 2.07931 A82 2.05157 0.00100 0.00000 0.00094 0.00094 2.05251 A83 2.15128 -0.00041 0.00000 -0.00038 -0.00038 2.15090 A84 3.14447 -0.00027 0.00000 -0.00025 -0.00025 3.14422 A85 3.14945 -0.00050 0.00000 -0.00047 -0.00047 3.14898 D1 -0.00808 0.00026 0.00000 0.00024 0.00024 -0.00784 D2 -3.11155 -0.00024 0.00000 -0.00023 -0.00023 -3.11178 D3 0.01270 -0.00036 0.00000 -0.00034 -0.00034 0.01236 D4 -3.10748 -0.00015 0.00000 -0.00014 -0.00014 -3.10762 D5 1.16720 0.00051 0.00000 0.00048 0.00048 1.16768 D6 -0.93722 0.00053 0.00000 0.00049 0.00049 -0.93673 D7 -3.02951 0.00032 0.00000 0.00030 0.00030 -3.02921 D8 0.01713 -0.00055 0.00000 -0.00052 -0.00052 0.01662 D9 3.07457 -0.00064 0.00000 -0.00060 -0.00060 3.07397 D10 -0.02168 0.00061 0.00000 0.00057 0.00057 -0.02111 D11 -3.10587 -0.00063 0.00000 -0.00059 -0.00059 -3.10645 D12 -3.07165 0.00076 0.00000 0.00072 0.00072 -3.07093 D13 0.12735 -0.00047 0.00000 -0.00044 -0.00044 0.12691 D14 -1.39398 -0.00017 0.00000 -0.00016 -0.00016 -1.39414 D15 2.75313 0.00004 0.00000 0.00004 0.00004 2.75317 D16 0.71675 -0.00005 0.00000 -0.00005 -0.00005 0.71670 D17 1.64619 -0.00020 0.00000 -0.00019 -0.00019 1.64601 D18 -0.48989 0.00002 0.00000 0.00002 0.00002 -0.48987 D19 -2.52626 -0.00008 0.00000 -0.00007 -0.00007 -2.52633 D20 -0.00771 0.00024 0.00000 0.00023 0.00023 -0.00748 D21 3.12997 0.00012 0.00000 0.00011 0.00011 3.13008 D22 -0.00463 0.00012 0.00000 0.00011 0.00011 -0.00451 D23 3.14096 0.00024 0.00000 0.00023 0.00023 3.14119 D24 0.01558 -0.00048 0.00000 -0.00045 -0.00045 0.01513 D25 3.09650 0.00088 0.00000 0.00082 0.00082 3.09733 D26 0.00100 -0.00007 0.00000 -0.00007 -0.00007 0.00094 D27 3.10401 0.00043 0.00000 0.00041 0.00041 3.10441 D28 0.00921 -0.00022 0.00000 -0.00021 -0.00021 0.00900 D29 -3.13653 -0.00020 0.00000 -0.00019 -0.00019 -3.13672 D30 1.14832 0.00022 0.00000 0.00020 0.00020 1.14852 D31 -3.02371 0.00042 0.00000 0.00039 0.00039 -3.02331 D32 -0.90014 0.00012 0.00000 0.00011 0.00011 -0.90003 D33 -3.02657 -0.00007 0.00000 -0.00007 -0.00007 -3.02664 D34 -0.91541 0.00013 0.00000 0.00012 0.00012 -0.91529 D35 1.20815 -0.00017 0.00000 -0.00016 -0.00016 1.20799 D36 -0.94461 0.00004 0.00000 0.00003 0.00003 -0.94458 D37 1.16655 0.00024 0.00000 0.00022 0.00022 1.16677 D38 -2.99307 -0.00006 0.00000 -0.00006 -0.00006 -2.99313 D39 -0.97662 -0.00008 0.00000 -0.00008 -0.00008 -0.97670 D40 1.16347 -0.00013 0.00000 -0.00012 -0.00012 1.16335 D41 -3.06225 -0.00015 0.00000 -0.00014 -0.00014 -3.06239 D42 -3.08798 -0.00008 0.00000 -0.00007 -0.00007 -3.08805 D43 -0.94789 -0.00013 0.00000 -0.00012 -0.00012 -0.94801 D44 1.10958 -0.00014 0.00000 -0.00013 -0.00013 1.10944 D45 1.07465 0.00033 0.00000 0.00031 0.00031 1.07497 D46 -3.06844 0.00028 0.00000 0.00027 0.00027 -3.06817 D47 -1.01098 0.00027 0.00000 0.00025 0.00025 -1.01072 D48 -0.00206 0.00011 0.00000 0.00010 0.00010 -0.00196 D49 3.13988 0.00054 0.00000 0.00051 0.00051 3.14039 D50 2.08242 0.00001 0.00000 0.00001 0.00001 2.08243 D51 -1.05883 0.00045 0.00000 0.00042 0.00042 -1.05841 D52 -2.08890 -0.00031 0.00000 -0.00029 -0.00029 -2.08919 D53 1.05304 0.00012 0.00000 0.00011 0.00011 1.05316 D54 1.04759 -0.00005 0.00000 -0.00005 -0.00005 1.04754 D55 -3.13579 -0.00016 0.00000 -0.00015 -0.00015 -3.13594 D56 -1.04944 0.00019 0.00000 0.00018 0.00018 -1.04926 D57 -1.08785 -0.00021 0.00000 -0.00020 -0.00020 -1.08805 D58 1.01195 -0.00032 0.00000 -0.00030 -0.00030 1.01165 D59 3.09829 0.00004 0.00000 0.00003 0.00003 3.09832 D60 3.11822 0.00001 0.00000 0.00001 0.00001 3.11823 D61 -1.06516 -0.00010 0.00000 -0.00009 -0.00009 -1.06525 D62 1.02118 0.00026 0.00000 0.00024 0.00024 1.02142 D63 2.19563 0.00040 0.00000 0.00037 0.00037 2.19601 D64 -0.90411 -0.00015 0.00000 -0.00014 -0.00014 -0.90425 D65 -1.94314 0.00047 0.00000 0.00044 0.00044 -1.94270 D66 1.24030 -0.00008 0.00000 -0.00007 -0.00007 1.24023 D67 0.14367 0.00033 0.00000 0.00031 0.00031 0.14399 D68 -2.95607 -0.00021 0.00000 -0.00020 -0.00020 -2.95627 D69 -0.01515 0.00041 0.00000 0.00038 0.00038 -0.01476 D70 3.13091 0.00039 0.00000 0.00037 0.00037 3.13128 D71 3.10277 0.00018 0.00000 0.00017 0.00017 3.10293 D72 -0.03436 0.00016 0.00000 0.00015 0.00015 -0.03421 D73 3.00261 0.00005 0.00000 0.00005 0.00005 3.00266 D74 -0.13198 -0.00008 0.00000 -0.00008 -0.00008 -0.13206 D75 -0.14366 0.00007 0.00000 0.00007 0.00007 -0.14359 D76 3.00493 -0.00006 0.00000 -0.00006 -0.00006 3.00487 D77 -3.13821 -0.00013 0.00000 -0.00012 -0.00012 -3.13833 D78 -0.00384 -0.00020 0.00000 -0.00019 -0.00019 -0.00403 D79 -0.00352 0.00000 0.00000 0.00000 0.00000 -0.00352 D80 3.13085 -0.00007 0.00000 -0.00006 -0.00006 3.13078 D81 3.13498 0.00018 0.00000 0.00016 0.00016 3.13515 D82 -0.00945 0.00009 0.00000 0.00008 0.00008 -0.00937 D83 0.00021 0.00004 0.00000 0.00004 0.00004 0.00025 D84 3.13896 -0.00005 0.00000 -0.00004 -0.00004 3.13892 D85 0.00533 -0.00007 0.00000 -0.00006 -0.00006 0.00526 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.12913 0.00001 0.00000 0.00000 0.00000 -3.12913 D88 0.00463 0.00007 0.00000 0.00007 0.00007 0.00470 D89 3.13649 0.00010 0.00000 0.00009 0.00009 3.13658 D90 -0.00383 0.00010 0.00000 0.00009 0.00009 -0.00374 D91 0.00269 0.00003 0.00000 0.00002 0.00002 0.00271 D92 -3.13763 0.00002 0.00000 0.00002 0.00002 -3.13760 D93 -3.13974 -0.00005 0.00000 -0.00005 -0.00005 -3.13979 D94 0.00300 -0.00002 0.00000 -0.00002 -0.00002 0.00298 D95 0.00057 -0.00005 0.00000 -0.00005 -0.00005 0.00052 D96 -3.13987 -0.00002 0.00000 -0.00002 -0.00002 -3.13989 D97 0.00121 -0.00001 0.00000 -0.00001 -0.00001 0.00120 D98 -3.13751 0.00008 0.00000 0.00007 0.00007 -3.13744 D99 -3.14153 -0.00005 0.00000 -0.00004 -0.00004 -3.14158 D100 0.00292 0.00004 0.00000 0.00004 0.00004 0.00296 D101 3.13665 0.00040 0.00000 0.00037 0.00037 3.13702 D102 0.00746 0.00008 0.00000 0.00007 0.00007 0.00753 D103 -0.00528 -0.00002 0.00000 -0.00001 -0.00001 -0.00529 D104 -3.13446 -0.00034 0.00000 -0.00032 -0.00032 -3.13478 D105 0.04188 -0.00071 0.00000 -0.00067 -0.00067 0.04122 D106 -3.13372 -0.00042 0.00000 -0.00039 -0.00039 -3.13411 D107 -3.09937 -0.00029 0.00000 -0.00027 -0.00027 -3.09964 D108 0.00821 0.00000 0.00000 0.00000 0.00000 0.00821 D109 3.14148 -0.00002 0.00000 -0.00002 -0.00002 3.14145 D110 -0.00397 0.00005 0.00000 0.00005 0.00005 -0.00392 D111 -0.01260 0.00030 0.00000 0.00028 0.00028 -0.01232 D112 3.12514 0.00038 0.00000 0.00035 0.00035 3.12549 D113 -3.13495 -0.00001 0.00000 -0.00001 -0.00001 -3.13496 D114 -0.00208 0.00007 0.00000 0.00007 0.00007 -0.00201 D115 0.01050 -0.00009 0.00000 -0.00008 -0.00008 0.01042 D116 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D117 -0.00752 0.00007 0.00000 0.00007 0.00007 -0.00746 D118 3.12505 0.00016 0.00000 0.00015 0.00015 3.12520 D119 -3.14029 -0.00001 0.00000 -0.00001 -0.00001 -3.14031 D120 -0.00772 0.00008 0.00000 0.00007 0.00007 -0.00765 D121 3.10634 0.00023 0.00000 0.00021 0.00021 3.10655 D122 -0.00176 -0.00004 0.00000 -0.00003 -0.00003 -0.00179 D123 -0.02643 0.00014 0.00000 0.00013 0.00013 -0.02630 D124 -3.13452 -0.00012 0.00000 -0.00012 -0.00012 -3.13464 Item Value Threshold Converged? Maximum Force 0.053476 0.000002 NO RMS Force 0.003446 0.000001 NO Maximum Displacement 0.034864 0.000006 NO RMS Displacement 0.003813 0.000004 NO Predicted change in Energy=-3.020521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.865879 8.181285 6.731116 2 9 0 -1.877888 10.885567 2.958336 3 9 0 2.385126 9.425318 -0.066685 4 8 0 1.171520 8.335339 4.435015 5 7 0 1.098390 11.246166 4.995558 6 7 0 2.347646 10.990295 5.468702 7 7 0 2.327385 12.911674 4.251092 8 7 0 -0.476116 7.271817 6.496452 9 7 0 3.571602 4.000779 12.080892 10 6 0 3.034921 12.021221 4.996313 11 6 0 1.112507 12.379593 4.264898 12 6 0 0.007024 10.320328 5.200580 13 6 0 0.033779 9.134473 4.204024 14 6 0 -1.266565 8.279672 4.378928 15 6 0 -1.242513 7.056247 3.464853 16 6 0 -1.419133 7.862377 5.811043 17 6 0 -2.132540 7.458298 8.099275 18 6 0 -0.857152 7.038156 7.800989 19 6 0 2.812990 4.523406 11.353557 20 6 0 0.077042 6.387969 8.721450 21 6 0 -0.207289 6.281277 10.093928 22 6 0 0.681248 5.669229 10.958778 23 6 0 1.891538 5.149127 10.467243 24 6 0 2.187745 5.251183 9.098274 25 6 0 1.288922 5.862591 8.241349 26 6 0 0.144327 9.649404 2.778481 27 6 0 1.235862 9.302551 1.981387 28 6 0 1.319580 9.776312 0.680197 29 6 0 0.347663 10.592145 0.119374 30 6 0 -0.740881 10.951666 0.905181 31 6 0 -0.820804 10.480108 2.204835 32 1 0 4.090433 12.132877 5.203909 33 1 0 0.218043 12.791375 3.817120 34 1 0 1.048152 7.924905 5.306760 35 1 0 -2.119390 8.910876 4.112840 36 1 0 -2.677044 7.364529 9.027990 37 1 0 -1.131552 6.687608 10.492281 38 1 0 0.452920 5.594356 12.016571 39 1 0 3.120715 4.848693 8.717955 40 1 0 1.515397 5.938300 7.183201 41 1 0 2.007540 8.655379 2.379068 42 1 0 0.448256 10.940728 -0.901829 43 1 0 -1.523394 11.598847 0.526125 44 1 0 -0.926307 10.878773 5.108738 45 1 0 0.080181 9.940186 6.222537 46 1 0 -0.383907 6.422998 3.697774 47 1 0 -2.154018 6.466884 3.586667 48 1 0 -1.175440 7.360123 2.416839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.745854 0.000000 3 F 8.679330 5.427372 0.000000 4 O 4.647192 4.240652 4.788131 0.000000 5 N 5.302931 3.624711 5.531499 2.965210 0.000000 6 N 6.055169 4.916100 5.752484 3.082300 1.360139 7 N 7.449637 4.843619 5.549884 4.723631 2.199677 8 N 2.567716 5.248087 7.476566 2.845225 4.530695 9 N 9.356169 12.661685 13.356533 9.110886 10.431413 10 C 7.250799 5.438635 5.726683 4.168099 2.085873 11 C 6.287732 3.589105 5.395360 4.048261 1.348600 12 C 3.895076 2.983294 5.848118 2.425349 1.445783 13 C 3.962673 2.876202 4.883890 1.409406 2.493825 14 C 2.846097 3.030262 5.866074 2.439365 3.843609 15 C 3.817001 3.914582 5.589635 2.899111 5.037688 16 C 1.743935 4.181874 7.173762 2.971301 4.295691 17 C 1.712412 6.183872 9.537367 5.011269 5.866849 18 C 2.546833 6.268633 8.838054 4.138596 5.422355 19 C 8.185144 11.530878 12.435182 8.067929 9.410606 20 C 3.979723 7.567273 9.580400 4.833597 6.207053 21 C 4.688991 8.654886 10.947313 6.176049 7.235212 22 C 6.063469 9.887690 11.771671 7.064558 8.175342 23 C 6.766509 10.173446 11.379503 6.859895 8.230571 24 C 6.303019 9.272243 10.072678 5.682492 7.345665 25 C 4.991945 7.947905 9.105938 4.540533 6.289223 26 C 5.180737 2.376931 3.628549 2.350743 2.894013 27 C 6.375064 3.627093 2.351697 2.638168 3.589118 28 C 7.528333 4.079726 1.347745 4.024548 4.564180 29 C 7.736552 3.619238 2.355282 4.939299 4.976797 30 C 6.792065 2.347893 3.611949 4.791886 4.494534 31 C 5.473037 1.359995 4.068214 3.680094 3.472504 32 H 8.144797 6.497633 6.165883 4.851036 3.127617 33 H 6.265371 2.960158 5.577681 4.598605 2.133401 34 H 4.173028 4.779364 5.736955 0.971398 3.336187 35 H 2.818673 2.300132 6.166339 3.356355 4.072699 36 H 2.445073 7.062369 10.610633 6.070366 6.751408 37 H 4.402877 8.656801 11.460970 6.686526 7.481113 38 H 6.755935 10.746217 12.822432 8.093785 9.036271 39 H 7.133933 9.726411 9.932597 5.856589 7.672919 40 H 4.942767 7.337528 8.091760 3.662865 5.756138 41 H 6.550976 4.517282 2.591734 2.242381 3.792724 42 H 8.766975 4.507201 2.597190 5.982730 5.940971 43 H 7.209986 2.559313 4.511339 5.761290 5.193647 44 H 3.697362 2.351549 6.313725 3.365090 2.060869 45 H 3.468668 3.922090 6.718049 2.638520 2.061021 46 H 4.295686 4.763746 5.554514 2.572922 5.210028 47 H 3.651503 4.471668 6.534764 3.907687 5.950182 48 H 4.705834 3.635300 4.807343 3.245351 5.188586 6 7 8 9 10 6 N 0.000000 7 N 2.274793 0.000000 8 N 4.780898 6.686497 0.000000 9 N 9.699095 11.927192 7.633458 0.000000 10 C 1.326012 1.359731 6.093820 10.714793 0.000000 11 C 2.214693 1.326359 5.795941 11.719277 2.087840 12 C 2.449338 3.605645 3.347555 9.999080 3.478925 13 C 3.224509 4.419285 2.997450 10.045698 4.238854 14 C 4.647322 5.864150 2.474770 10.051718 5.734382 15 C 5.690464 6.902779 3.134393 10.331878 6.729991 16 C 4.908125 6.478058 1.306839 8.895527 6.148038 17 C 6.282276 8.027376 2.312479 7.768202 7.559848 18 C 5.597294 7.565796 1.378986 6.867102 6.917036 19 C 8.756067 11.001994 6.477920 1.173733 9.832652 20 C 6.075971 8.222340 2.457192 5.403376 7.372871 21 C 7.077800 9.193774 3.741026 4.840322 8.333341 22 C 7.825059 10.007788 4.880587 3.520939 9.024332 23 C 7.701473 9.954277 5.087119 2.597149 8.857995 24 C 6.792405 9.066300 4.236579 3.517752 7.960980 25 C 5.924678 8.166402 2.854110 4.839325 7.176872 26 C 3.726914 4.192461 4.456588 11.409997 4.347393 27 C 4.030622 4.400994 5.238374 11.643216 4.440446 28 C 5.045836 4.857721 6.582237 12.977066 5.158573 29 C 5.724838 5.135232 7.236734 14.032740 5.748752 30 C 5.510555 4.944796 6.698783 13.849507 5.669038 31 C 4.577357 4.473340 5.369350 12.602041 5.003398 32 H 2.100694 2.150053 6.793669 10.662696 1.081513 33 H 3.241423 2.156879 6.174641 12.522415 3.149355 34 H 3.333395 5.255353 2.040903 8.225292 4.563270 35 H 5.110455 5.983252 3.326930 10.953825 6.084545 36 H 7.145783 8.867575 3.355796 7.725323 8.400342 37 H 7.473572 9.468669 4.091155 5.644678 8.718520 38 H 8.693717 10.833255 5.843689 3.502828 9.861812 39 H 6.991033 9.251697 4.872761 3.497371 8.081036 40 H 5.399518 7.608189 2.493195 5.654144 6.640284 41 H 3.887589 4.660775 5.003563 10.873683 4.385702 42 H 6.647842 5.828237 8.309629 15.048894 6.530419 43 H 6.307484 5.516103 7.447468 14.737784 6.398376 44 H 3.295569 3.931253 3.890829 10.777240 4.124215 45 H 2.610056 4.215004 2.739469 9.043611 3.816388 46 H 5.608723 7.054090 2.926020 9.580702 6.686905 47 H 6.653441 7.877801 3.454000 10.536425 7.730644 48 H 5.907974 6.815716 4.140059 11.278897 6.790189 11 12 13 14 15 11 C 0.000000 12 C 2.517572 0.000000 13 C 3.420257 1.549222 0.000000 14 C 4.741555 2.541932 1.565942 0.000000 15 C 5.875730 3.902347 2.548396 1.527377 0.000000 16 C 5.404166 2.906563 2.512308 1.499455 2.487096 17 C 7.032207 4.601237 4.761878 3.907115 4.736207 18 C 6.701825 4.275697 4.257518 3.663261 4.353264 19 C 10.717295 8.907125 8.949959 8.910541 9.224643 20 C 7.538741 5.278719 5.286993 4.923547 5.460736 21 C 8.538672 6.348600 6.549031 6.146289 6.754028 22 C 9.488045 7.432640 7.619306 7.341853 7.860253 23 C 9.558013 7.617772 7.652592 7.539331 7.905242 24 C 8.679395 6.756019 6.608570 6.586063 6.838154 25 C 7.636400 5.546255 5.346081 5.224087 5.536053 26 C 3.255877 2.517052 1.519719 2.535392 3.019751 27 C 3.833775 3.592926 2.532463 3.613396 3.659084 28 C 4.435091 4.738420 3.805602 4.754860 4.660192 29 C 4.578791 5.099860 4.348299 5.108529 5.120885 30 C 4.094108 4.405497 3.845082 4.413934 4.688053 31 C 3.404349 3.112124 2.556913 3.125268 3.672643 32 H 3.132197 4.467614 5.142629 6.650204 7.565500 33 H 1.081728 2.839818 3.681926 4.782797 5.928659 34 H 4.575354 2.614053 1.925626 2.518858 3.065018 35 H 4.743446 2.773332 2.166667 1.093860 2.151382 36 H 7.886610 5.530826 5.809640 4.943755 5.753382 37 H 8.730109 6.518827 6.847432 6.318701 7.037965 38 H 10.322932 8.306104 8.587432 8.276541 8.839881 39 H 8.976473 7.211503 6.947852 7.060240 7.176777 40 H 7.083013 5.040649 4.613698 4.591872 4.762561 41 H 4.269334 3.838625 2.730518 3.854914 3.781401 42 H 5.404316 6.149713 5.431766 6.156966 6.084061 43 H 4.640685 5.082059 4.693066 5.091854 5.417585 44 H 2.668575 1.091514 2.186974 2.720978 4.173014 45 H 3.293745 1.092820 2.173872 2.823106 4.203742 46 H 6.167813 4.195287 2.789776 2.165709 1.091999 47 H 6.788985 4.703599 3.504800 2.168283 1.092259 48 H 5.817655 4.232050 2.793665 2.168794 1.093240 16 17 18 19 20 16 C 0.000000 17 C 2.430686 0.000000 18 C 2.225994 1.375540 0.000000 19 C 7.731692 6.607738 5.693386 0.000000 20 C 3.589275 2.532777 1.463800 4.229656 0.000000 21 C 4.723510 3.011746 2.500551 3.714681 1.405675 22 C 5.976678 4.392599 3.769915 2.452158 2.426373 23 C 6.324751 5.208910 4.269969 1.423430 2.806228 24 C 5.534781 4.953203 3.761332 2.450896 2.426798 25 C 4.151999 3.777945 2.486262 3.715110 1.405408 26 C 3.851532 6.188369 5.748666 10.340674 6.779408 27 C 4.877435 7.223293 6.586043 10.637910 7.434118 28 C 6.122849 8.504884 7.933558 11.989325 8.813996 29 C 6.555021 8.924754 8.549248 13.004396 9.578312 30 C 5.837055 8.117594 7.929770 12.771887 9.087926 31 C 4.496137 6.752511 6.570030 11.505906 7.747129 32 H 6.997221 8.304230 7.561720 9.866817 7.841197 33 H 5.563370 7.232137 7.080027 11.484378 8.066966 34 H 2.519069 4.258247 3.261547 7.158813 3.868506 35 H 2.115089 4.242855 4.324670 9.798277 5.694617 36 H 3.489834 1.080643 2.219023 6.604598 2.938134 37 H 4.834954 2.705997 2.727862 4.580936 2.164792 38 H 6.867101 5.050157 4.644564 2.675154 3.410121 39 H 6.175974 5.898262 4.632278 2.673370 3.410766 40 H 3.767806 4.056727 2.687068 4.591028 2.153434 41 H 4.914203 7.161985 6.341853 9.912790 7.006696 42 H 7.617482 9.990380 9.626692 14.034546 10.652367 43 H 6.473209 8.652618 8.612052 13.641824 9.842662 44 H 3.136041 4.700846 4.690771 9.662856 5.850275 45 H 2.595103 3.818121 3.433931 7.945887 4.343136 46 H 2.758516 4.847966 4.175973 8.511146 5.044901 47 H 2.726776 4.620280 4.446203 9.421934 5.599094 48 H 3.439806 5.763311 5.403151 10.189184 6.500917 21 22 23 24 25 21 C 0.000000 22 C 1.382775 0.000000 23 C 2.413753 1.406027 0.000000 24 C 2.790809 2.430179 1.404362 0.000000 25 C 2.417850 2.791250 2.413873 1.384205 0.000000 26 C 8.061245 9.113030 9.078673 7.966159 6.744847 27 C 8.776338 9.700627 9.470512 8.244377 7.143057 28 C 10.157014 11.087147 10.840861 9.596589 8.514057 29 C 10.880409 11.909620 11.793574 10.608130 9.445693 30 C 10.321353 11.445584 11.490523 10.401881 9.156317 31 C 8.957922 10.101100 10.200174 9.160378 7.887452 32 H 8.753509 9.301601 9.017238 8.132896 7.509393 33 H 9.053210 10.096672 10.267847 9.414075 8.290273 34 H 5.214847 6.096556 5.920036 4.777347 3.594846 35 H 6.807667 8.075810 8.403376 7.536532 6.160618 36 H 2.899888 4.228488 5.277442 5.304465 4.313179 37 H 1.085381 2.130953 3.392141 3.876120 3.406764 38 H 2.145761 1.084743 2.160617 3.412308 3.875971 39 H 3.875721 3.412560 2.158970 1.084930 2.147233 40 H 3.399649 3.875975 3.398413 2.142822 1.084758 41 H 8.370239 9.180825 8.816226 7.534504 6.533177 42 H 11.960221 12.981409 12.840619 11.636099 10.492468 43 H 11.025041 12.200863 12.332335 11.293677 10.016907 44 H 6.819536 7.996658 8.335626 7.568585 6.315264 45 H 5.334597 6.405804 6.652277 5.890538 4.707806 46 H 6.400161 7.377323 7.254385 6.095239 4.874062 47 H 6.794751 7.938702 8.089829 7.120860 5.821088 48 H 7.812741 8.903434 8.894036 7.771758 6.499277 26 27 28 29 30 26 C 0.000000 27 C 1.395391 0.000000 28 C 2.408345 1.387283 0.000000 29 C 2.828597 2.432908 1.387346 0.000000 30 C 2.447189 2.790217 2.382766 1.389848 0.000000 31 C 1.396645 2.380429 2.720495 2.393119 1.384867 32 H 5.255672 5.152084 5.804740 6.498822 6.573882 33 H 3.310013 4.071580 4.488238 4.304270 3.575396 34 H 3.191080 3.604338 4.990638 5.874847 5.633455 35 H 2.729533 3.994273 4.935437 4.986060 4.044031 36 H 7.227527 8.289836 9.564275 9.946347 9.088251 37 H 8.360790 9.212920 10.574741 11.181712 10.499872 38 H 10.093609 10.727004 12.114175 12.904738 12.393099 39 H 8.196527 8.292820 9.598493 10.705730 10.639438 40 H 5.920615 6.201226 7.553658 8.539294 8.344949 41 H 2.149227 1.082806 2.148475 3.407708 3.872866 42 H 3.912106 3.408354 2.148924 1.083736 2.163204 43 H 3.413903 3.873533 3.380514 2.163274 1.083907 44 H 2.843888 4.115796 5.086395 5.157414 4.208277 45 H 3.456904 4.441794 5.681594 6.143712 5.474625 46 H 3.396149 3.723099 4.822070 5.542737 5.332433 47 H 4.007991 4.702044 5.609436 5.941239 5.413002 48 H 2.667092 3.126823 3.883172 4.247842 3.920858 31 32 33 34 35 31 C 0.000000 32 H 5.987181 0.000000 33 H 3.003435 4.165599 0.000000 34 H 4.432155 5.193561 5.156611 0.000000 35 H 2.790931 7.080510 4.539748 3.525749 0.000000 36 H 7.727089 9.119182 8.061349 5.295155 5.182747 37 H 9.119286 9.213412 9.145225 5.759483 6.827592 38 H 11.034632 10.119096 10.912527 7.127925 8.949024 39 H 9.469379 8.145440 9.773939 5.039330 8.072614 40 H 7.132320 6.994369 7.744564 2.772355 5.610259 41 H 3.370389 4.940766 4.730408 3.166291 4.483613 42 H 3.387336 7.208794 5.074088 6.928321 5.988322 43 H 2.136183 7.326794 3.909651 6.554782 4.521606 44 H 2.933040 5.171993 2.576016 3.558516 2.507564 45 H 4.152737 4.682693 3.732869 2.415983 3.216895 46 H 4.345100 7.408838 6.397876 2.625900 3.061652 47 H 4.448920 8.585576 6.758622 3.916432 2.500231 48 H 3.147224 7.633896 5.779367 3.689849 2.484410 36 37 38 39 40 36 H 0.000000 37 H 2.234036 0.000000 38 H 4.675661 2.455445 0.000000 39 H 6.327683 4.961010 4.307437 0.000000 40 H 4.797285 4.303233 4.960707 2.473814 0.000000 41 H 8.235277 8.919094 10.230746 7.477399 5.541157 42 H 11.007180 12.264198 13.981014 11.695946 9.567172 43 H 9.567762 11.117467 13.114498 11.586130 9.251633 44 H 5.547569 6.825725 8.805991 8.109666 5.888428 45 H 4.701794 5.502570 7.252310 6.433914 4.358649 46 H 5.878449 6.840637 8.401744 6.321631 3.998811 47 H 5.539614 6.984386 8.866831 7.534683 5.165178 48 H 6.779540 8.103516 9.895673 8.029215 5.655121 41 42 43 44 45 41 H 0.000000 42 H 4.291674 0.000000 43 H 4.956299 2.521821 0.000000 44 H 4.582798 6.166051 4.677111 0.000000 45 H 4.487505 7.203690 6.145870 1.770455 0.000000 46 H 3.527255 6.500671 6.176342 4.705204 4.354357 47 H 4.854520 6.850818 6.008465 4.825841 4.899315 48 H 3.436637 5.144966 4.654315 4.437261 4.766199 46 47 48 46 H 0.000000 47 H 1.774137 0.000000 48 H 1.773563 1.767481 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2401942 0.0702146 0.0649329 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.9341881221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000077 -0.000201 0.000246 Rot= 1.000000 -0.000007 -0.000020 -0.000000 Ang= -0.00 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= 39901827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3001 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3078 1651. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28467268 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000382442 -0.000791482 -0.000388322 2 9 -0.000642625 -0.000479924 0.000395938 3 9 -0.000553995 0.000093503 0.000310145 4 8 0.000595309 0.001589152 -0.000407188 5 7 0.001874008 -0.000186507 -0.000001931 6 7 -0.001076875 -0.001303926 0.001342533 7 7 -0.002649130 -0.000942646 -0.000984423 8 7 0.000055367 0.000192380 0.000231069 9 7 -0.006629938 0.004842829 -0.006257125 10 6 -0.002266290 0.000030373 -0.001591101 11 6 0.003383394 0.003003220 0.002335369 12 6 0.000873691 -0.000445442 0.000021525 13 6 0.000406819 -0.000210133 -0.000361165 14 6 0.000583251 -0.000053442 -0.000299462 15 6 -0.000936856 0.000127512 -0.000260662 16 6 0.000087491 0.001358910 0.000450934 17 6 0.000153890 0.000098039 0.000078225 18 6 -0.000021376 -0.000711239 0.000052381 19 6 0.006629138 -0.005175229 0.006285655 20 6 0.000932895 -0.000347201 0.000507807 21 6 0.000056524 -0.000229775 -0.001760771 22 6 0.001437135 -0.000460840 -0.000295266 23 6 -0.000695074 0.000544152 -0.000328518 24 6 -0.000122878 -0.000173568 0.001240507 25 6 -0.001599550 0.000864594 0.000277528 26 6 -0.001753498 -0.000895094 -0.000826264 27 6 0.000014656 -0.000522100 -0.001001875 28 6 0.000020556 -0.000027883 -0.000077473 29 6 0.001246973 -0.000290295 -0.000217338 30 6 -0.000173740 0.000292815 0.000333086 31 6 0.001451881 0.000583597 0.000992392 32 1 -0.000199437 0.000014623 0.000031897 33 1 0.000268832 -0.000269201 -0.001127131 34 1 -0.000458857 -0.001185401 0.000829054 35 1 -0.000355818 0.000215885 0.000064727 36 1 0.000172299 0.000271294 -0.000023820 37 1 -0.000044359 0.000250862 -0.000018544 38 1 0.000128284 -0.000080752 -0.000003760 39 1 -0.000027117 0.000009692 0.000127206 40 1 -0.000153460 0.000009700 0.000108650 41 1 0.000105008 0.000549106 0.000080362 42 1 0.000060230 -0.000036949 -0.000020952 43 1 -0.000136300 -0.000071420 -0.000000347 44 1 -0.000342506 0.000254490 -0.000123356 45 1 0.000112097 -0.000098781 0.000006975 46 1 0.000104729 0.000084336 -0.000111794 47 1 0.000082959 -0.000261119 0.000307312 48 1 0.000384708 -0.000030715 0.000077311 ------------------------------------------------------------------- Cartesian Forces: Max 0.006629938 RMS 0.001460040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010319779 RMS 0.000798477 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 Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 ITU= 0 1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00745762 RMS(Int)= 0.00001315 Iteration 2 RMS(Cart)= 0.00002175 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00011 0.00000 -0.00052 -0.00052 3.29504 R2 3.23599 0.00013 0.00000 0.00062 0.00062 3.23661 R3 2.57002 0.00057 0.00000 0.00278 0.00278 2.57280 R4 2.54687 -0.00063 0.00000 -0.00307 -0.00307 2.54380 R5 2.66339 -0.00005 0.00000 -0.00024 -0.00024 2.66315 R6 1.83568 0.00130 0.00000 0.00632 0.00632 1.84199 R7 2.57029 -0.00199 0.00000 -0.00966 -0.00966 2.56063 R8 2.54848 0.00102 0.00000 0.00496 0.00496 2.55345 R9 2.73213 -0.00028 0.00000 -0.00137 -0.00137 2.73076 R10 2.50580 0.00031 0.00000 0.00152 0.00151 2.50731 R11 2.56952 -0.00039 0.00000 -0.00188 -0.00189 2.56763 R12 2.50646 -0.00415 0.00000 -0.02009 -0.02009 2.48636 R13 2.46957 0.00019 0.00000 0.00091 0.00091 2.47048 R14 2.60591 -0.00005 0.00000 -0.00024 -0.00024 2.60566 R15 2.21803 -0.01032 0.00000 -0.05000 -0.05000 2.16803 R16 2.04376 -0.00019 0.00000 -0.00091 -0.00091 2.04286 R17 2.04417 0.00014 0.00000 0.00069 0.00069 2.04486 R18 2.92761 -0.00001 0.00000 -0.00005 -0.00005 2.92756 R19 2.06266 0.00043 0.00000 0.00210 0.00210 2.06476 R20 2.06513 0.00005 0.00000 0.00023 0.00023 2.06536 R21 2.95920 -0.00015 0.00000 -0.00071 -0.00071 2.95849 R22 2.87185 -0.00027 0.00000 -0.00129 -0.00129 2.87056 R23 2.88632 0.00005 0.00000 0.00026 0.00026 2.88659 R24 2.83356 0.00015 0.00000 0.00070 0.00070 2.83426 R25 2.06710 0.00039 0.00000 0.00187 0.00187 2.06897 R26 2.06358 0.00001 0.00000 0.00005 0.00005 2.06363 R27 2.06407 0.00010 0.00000 0.00051 0.00051 2.06458 R28 2.06592 -0.00006 0.00000 -0.00028 -0.00028 2.06564 R29 2.59939 -0.00006 0.00000 -0.00029 -0.00029 2.59911 R30 2.04212 -0.00013 0.00000 -0.00064 -0.00064 2.04148 R31 2.76618 -0.00016 0.00000 -0.00080 -0.00080 2.76538 R32 2.68989 0.00016 0.00000 0.00078 0.00078 2.69068 R33 2.65634 -0.00140 0.00000 -0.00679 -0.00679 2.64955 R34 2.65584 -0.00169 0.00000 -0.00820 -0.00820 2.64764 R35 2.61307 0.00057 0.00000 0.00278 0.00278 2.61585 R36 2.05107 0.00013 0.00000 0.00061 0.00061 2.05169 R37 2.65701 -0.00141 0.00000 -0.00681 -0.00681 2.65019 R38 2.04987 -0.00002 0.00000 -0.00012 -0.00012 2.04975 R39 2.65386 -0.00107 0.00000 -0.00519 -0.00519 2.64867 R40 2.61577 0.00058 0.00000 0.00281 0.00281 2.61858 R41 2.05022 -0.00007 0.00000 -0.00035 -0.00035 2.04987 R42 2.04989 -0.00014 0.00000 -0.00067 -0.00067 2.04923 R43 2.63691 0.00040 0.00000 0.00196 0.00196 2.63886 R44 2.63928 -0.00120 0.00000 -0.00583 -0.00583 2.63344 R45 2.62158 -0.00054 0.00000 -0.00264 -0.00264 2.61895 R46 2.04621 -0.00022 0.00000 -0.00108 -0.00108 2.04513 R47 2.62170 -0.00067 0.00000 -0.00323 -0.00323 2.61848 R48 2.62643 0.00089 0.00000 0.00432 0.00432 2.63075 R49 2.04796 0.00001 0.00000 0.00007 0.00007 2.04803 R50 2.61702 0.00025 0.00000 0.00122 0.00122 2.61824 R51 2.04829 0.00005 0.00000 0.00026 0.00026 2.04855 A1 1.55984 -0.00005 0.00000 -0.00025 -0.00025 1.55959 A2 1.85889 0.00013 0.00000 0.00063 0.00063 1.85952 A3 1.91448 0.00075 0.00000 0.00363 0.00364 1.91812 A4 2.12178 -0.00066 0.00000 -0.00321 -0.00322 2.11856 A5 2.24328 -0.00009 0.00000 -0.00046 -0.00046 2.24282 A6 1.77814 -0.00209 0.00000 -0.01015 -0.01014 1.76800 A7 1.78053 -0.00089 0.00000 -0.00431 -0.00432 1.77621 A8 1.95341 0.00010 0.00000 0.00048 0.00048 1.95388 A9 2.02049 0.00164 0.00000 0.00794 0.00793 2.02842 A10 2.11499 -0.00083 0.00000 -0.00401 -0.00401 2.11098 A11 2.14770 -0.00081 0.00000 -0.00394 -0.00393 2.14377 A12 1.93091 0.00061 0.00000 0.00295 0.00295 1.93386 A13 2.13596 0.00007 0.00000 0.00035 0.00034 2.13630 A14 2.21476 -0.00061 0.00000 -0.00297 -0.00298 2.21178 A15 1.96700 -0.00009 0.00000 -0.00044 -0.00044 1.96656 A16 1.88168 -0.00011 0.00000 -0.00053 -0.00053 1.88116 A17 1.88056 0.00016 0.00000 0.00075 0.00075 1.88132 A18 1.93079 -0.00005 0.00000 -0.00023 -0.00023 1.93055 A19 1.91148 0.00004 0.00000 0.00019 0.00019 1.91167 A20 1.89009 0.00006 0.00000 0.00030 0.00030 1.89039 A21 1.92040 -0.00009 0.00000 -0.00042 -0.00042 1.91999 A22 1.92039 0.00021 0.00000 0.00102 0.00102 1.92141 A23 1.86203 0.00017 0.00000 0.00083 0.00083 1.86286 A24 1.90885 -0.00008 0.00000 -0.00038 -0.00038 1.90847 A25 1.92335 -0.00019 0.00000 -0.00092 -0.00092 1.92243 A26 1.92851 -0.00002 0.00000 -0.00011 -0.00011 1.92840 A27 1.93619 0.00005 0.00000 0.00023 0.00023 1.93642 A28 1.92099 0.00015 0.00000 0.00071 0.00071 1.92170 A29 1.88100 0.00004 0.00000 0.00021 0.00021 1.88121 A30 1.92866 -0.00014 0.00000 -0.00070 -0.00070 1.92796 A31 1.90594 0.00001 0.00000 0.00006 0.00006 1.90601 A32 1.88977 -0.00011 0.00000 -0.00052 -0.00052 1.88925 A33 1.92754 -0.00011 0.00000 -0.00055 -0.00055 1.92700 A34 1.93084 0.00006 0.00000 0.00031 0.00031 1.93115 A35 1.93053 0.00004 0.00000 0.00021 0.00021 1.93074 A36 1.89596 -0.00005 0.00000 -0.00026 -0.00026 1.89570 A37 1.89381 -0.00015 0.00000 -0.00075 -0.00075 1.89306 A38 1.88398 0.00022 0.00000 0.00104 0.00104 1.88503 A39 1.98730 -0.00003 0.00000 -0.00016 -0.00016 1.98714 A40 2.13816 0.00002 0.00000 0.00009 0.00009 2.13824 A41 2.15707 0.00003 0.00000 0.00015 0.00015 2.15722 A42 1.93133 0.00013 0.00000 0.00062 0.00062 1.93195 A43 2.10307 -0.00007 0.00000 -0.00032 -0.00032 2.10275 A44 2.24855 -0.00007 0.00000 -0.00033 -0.00032 2.24822 A45 1.99280 -0.00014 0.00000 -0.00067 -0.00067 1.99213 A46 2.08724 0.00013 0.00000 0.00064 0.00065 2.08788 A47 2.20315 0.00000 0.00000 0.00002 0.00002 2.20317 A48 2.11600 0.00007 0.00000 0.00032 0.00032 2.11632 A49 2.09619 0.00008 0.00000 0.00040 0.00040 2.09659 A50 2.07098 -0.00015 0.00000 -0.00072 -0.00072 2.07026 A51 2.11098 0.00015 0.00000 0.00074 0.00074 2.11172 A52 2.09692 -0.00019 0.00000 -0.00090 -0.00090 2.09602 A53 2.07527 0.00003 0.00000 0.00016 0.00016 2.07542 A54 2.09232 0.00009 0.00000 0.00044 0.00044 2.09276 A55 2.10041 0.00010 0.00000 0.00051 0.00051 2.10092 A56 2.09043 -0.00019 0.00000 -0.00094 -0.00094 2.08948 A57 2.09689 0.00006 0.00000 0.00030 0.00030 2.09719 A58 2.09714 0.00026 0.00000 0.00128 0.00128 2.09842 A59 2.08916 -0.00033 0.00000 -0.00158 -0.00158 2.08757 A60 2.09279 0.00013 0.00000 0.00063 0.00063 2.09342 A61 2.08993 -0.00018 0.00000 -0.00086 -0.00086 2.08908 A62 2.10046 0.00005 0.00000 0.00022 0.00022 2.10068 A63 2.11013 0.00010 0.00000 0.00049 0.00049 2.11062 A64 2.07964 -0.00018 0.00000 -0.00085 -0.00085 2.07879 A65 2.09341 0.00007 0.00000 0.00036 0.00036 2.09377 A66 2.10425 0.00052 0.00000 0.00253 0.00252 2.10678 A67 2.13713 -0.00078 0.00000 -0.00378 -0.00378 2.13336 A68 2.04180 0.00026 0.00000 0.00125 0.00125 2.04305 A69 2.09221 0.00010 0.00000 0.00050 0.00050 2.09270 A70 2.09007 -0.00004 0.00000 -0.00020 -0.00020 2.08986 A71 2.10085 -0.00006 0.00000 -0.00028 -0.00028 2.10057 A72 2.06980 0.00001 0.00000 0.00007 0.00007 2.06987 A73 2.07487 -0.00001 0.00000 -0.00006 -0.00006 2.07481 A74 2.13850 -0.00000 0.00000 -0.00000 -0.00000 2.13850 A75 2.06263 -0.00013 0.00000 -0.00062 -0.00062 2.06201 A76 2.10022 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0.00900 -0.00021 0.00000 -0.00102 -0.00102 0.00797 D29 -3.13672 -0.00020 0.00000 -0.00096 -0.00096 -3.13767 D30 1.14852 0.00019 0.00000 0.00094 0.00094 1.14947 D31 -3.02331 0.00035 0.00000 0.00170 0.00170 -3.02161 D32 -0.90003 0.00015 0.00000 0.00074 0.00074 -0.89929 D33 -3.02664 -0.00004 0.00000 -0.00020 -0.00020 -3.02684 D34 -0.91529 0.00012 0.00000 0.00056 0.00056 -0.91473 D35 1.20799 -0.00008 0.00000 -0.00041 -0.00041 1.20759 D36 -0.94458 0.00003 0.00000 0.00015 0.00015 -0.94443 D37 1.16677 0.00019 0.00000 0.00090 0.00090 1.16768 D38 -2.99313 -0.00001 0.00000 -0.00006 -0.00006 -2.99319 D39 -0.97670 -0.00006 0.00000 -0.00029 -0.00029 -0.97699 D40 1.16335 -0.00011 0.00000 -0.00053 -0.00053 1.16282 D41 -3.06239 -0.00013 0.00000 -0.00063 -0.00063 -3.06302 D42 -3.08805 -0.00004 0.00000 -0.00017 -0.00017 -3.08823 D43 -0.94801 -0.00009 0.00000 -0.00042 -0.00042 -0.94842 D44 1.10944 -0.00011 0.00000 -0.00052 -0.00052 1.10892 D45 1.07497 0.00027 0.00000 0.00128 0.00128 1.07625 D46 -3.06817 0.00022 0.00000 0.00104 0.00104 -3.06713 D47 -1.01072 0.00019 0.00000 0.00094 0.00094 -1.00978 D48 -0.00196 0.00008 0.00000 0.00040 0.00040 -0.00156 D49 3.14039 0.00051 0.00000 0.00249 0.00249 -3.14030 D50 2.08243 -0.00002 0.00000 -0.00012 -0.00012 2.08231 D51 -1.05841 0.00041 0.00000 0.00197 0.00197 -1.05643 D52 -2.08919 -0.00026 0.00000 -0.00126 -0.00126 -2.09045 D53 1.05316 0.00017 0.00000 0.00083 0.00083 1.05398 D54 1.04754 -0.00008 0.00000 -0.00037 -0.00037 1.04717 D55 -3.13594 -0.00018 0.00000 -0.00085 -0.00085 -3.13679 D56 -1.04926 0.00016 0.00000 0.00079 0.00079 -1.04847 D57 -1.08805 -0.00020 0.00000 -0.00095 -0.00095 -1.08900 D58 1.01165 -0.00029 0.00000 -0.00143 -0.00143 1.01022 D59 3.09832 0.00004 0.00000 0.00021 0.00021 3.09853 D60 3.11823 0.00001 0.00000 0.00007 0.00007 3.11830 D61 -1.06525 -0.00008 0.00000 -0.00041 -0.00041 -1.06566 D62 1.02142 0.00025 0.00000 0.00123 0.00123 1.02265 D63 2.19601 0.00040 0.00000 0.00194 0.00194 2.19795 D64 -0.90425 -0.00013 0.00000 -0.00065 -0.00065 -0.90490 D65 -1.94270 0.00046 0.00000 0.00225 0.00225 -1.94045 D66 1.24023 -0.00007 0.00000 -0.00035 -0.00035 1.23988 D67 0.14399 0.00033 0.00000 0.00159 0.00159 0.14558 D68 -2.95627 -0.00021 0.00000 -0.00100 -0.00100 -2.95727 D69 -0.01476 0.00039 0.00000 0.00190 0.00190 -0.01286 D70 3.13128 0.00038 0.00000 0.00183 0.00183 3.13310 D71 3.10293 0.00017 0.00000 0.00084 0.00084 3.10378 D72 -0.03421 0.00016 0.00000 0.00077 0.00077 -0.03345 D73 3.00266 0.00005 0.00000 0.00026 0.00026 3.00293 D74 -0.13206 -0.00008 0.00000 -0.00038 -0.00038 -0.13244 D75 -0.14359 0.00007 0.00000 0.00034 0.00034 -0.14325 D76 3.00487 -0.00006 0.00000 -0.00031 -0.00031 3.00457 D77 -3.13833 -0.00013 0.00000 -0.00062 -0.00062 -3.13896 D78 -0.00403 -0.00020 0.00000 -0.00097 -0.00097 -0.00501 D79 -0.00352 0.00000 0.00000 0.00002 0.00002 -0.00350 D80 3.13078 -0.00007 0.00000 -0.00033 -0.00033 3.13045 D81 3.13515 0.00017 0.00000 0.00082 0.00082 3.13597 D82 -0.00937 0.00008 0.00000 0.00041 0.00041 -0.00896 D83 0.00025 0.00004 0.00000 0.00019 0.00019 0.00044 D84 3.13892 -0.00005 0.00000 -0.00023 -0.00023 3.13869 D85 0.00526 -0.00007 0.00000 -0.00032 -0.00032 0.00494 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.12913 0.00001 0.00000 0.00003 0.00003 -3.12910 D88 0.00470 0.00007 0.00000 0.00035 0.00035 0.00505 D89 3.13658 0.00009 0.00000 0.00044 0.00044 3.13701 D90 -0.00374 0.00009 0.00000 0.00044 0.00044 -0.00330 D91 0.00271 0.00002 0.00000 0.00011 0.00011 0.00282 D92 -3.13760 0.00002 0.00000 0.00011 0.00011 -3.13749 D93 -3.13979 -0.00005 0.00000 -0.00023 -0.00023 -3.14002 D94 0.00298 -0.00002 0.00000 -0.00008 -0.00008 0.00290 D95 0.00052 -0.00005 0.00000 -0.00024 -0.00024 0.00029 D96 -3.13989 -0.00002 0.00000 -0.00009 -0.00009 -3.13998 D97 0.00120 -0.00002 0.00000 -0.00007 -0.00007 0.00113 D98 -3.13744 0.00007 0.00000 0.00035 0.00035 -3.13710 D99 -3.14158 -0.00005 0.00000 -0.00022 -0.00022 3.14139 D100 0.00296 0.00004 0.00000 0.00020 0.00020 0.00316 D101 3.13702 0.00040 0.00000 0.00193 0.00194 3.13895 D102 0.00753 0.00008 0.00000 0.00038 0.00039 0.00792 D103 -0.00529 -0.00001 0.00000 -0.00005 -0.00005 -0.00534 D104 -3.13478 -0.00033 0.00000 -0.00160 -0.00160 -3.13638 D105 0.04122 -0.00070 0.00000 -0.00337 -0.00337 0.03785 D106 -3.13411 -0.00042 0.00000 -0.00202 -0.00201 -3.13613 D107 -3.09964 -0.00028 0.00000 -0.00136 -0.00136 -3.10100 D108 0.00821 0.00000 0.00000 0.00000 0.00000 0.00821 D109 3.14145 -0.00002 0.00000 -0.00011 -0.00011 3.14134 D110 -0.00392 0.00005 0.00000 0.00024 0.00024 -0.00368 D111 -0.01232 0.00030 0.00000 0.00145 0.00145 -0.01088 D112 3.12549 0.00037 0.00000 0.00180 0.00180 3.12729 D113 -3.13496 -0.00001 0.00000 -0.00006 -0.00006 -3.13502 D114 -0.00201 0.00007 0.00000 0.00036 0.00036 -0.00165 D115 0.01042 -0.00008 0.00000 -0.00041 -0.00041 0.01001 D116 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D117 -0.00746 0.00007 0.00000 0.00036 0.00036 -0.00710 D118 3.12520 0.00016 0.00000 0.00078 0.00078 3.12598 D119 -3.14031 -0.00001 0.00000 -0.00006 -0.00006 -3.14036 D120 -0.00765 0.00008 0.00000 0.00037 0.00037 -0.00728 D121 3.10655 0.00023 0.00000 0.00110 0.00110 3.10765 D122 -0.00179 -0.00003 0.00000 -0.00017 -0.00017 -0.00196 D123 -0.02630 0.00014 0.00000 0.00068 0.00068 -0.02562 D124 -3.13464 -0.00012 0.00000 -0.00059 -0.00059 -3.13523 Item Value Threshold Converged? Maximum Force 0.010320 0.000002 NO RMS Force 0.000798 0.000001 NO Maximum Displacement 0.047489 0.000006 NO RMS Displacement 0.007453 0.000004 NO Predicted change in Energy=-1.402376D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.862593 8.181420 6.731715 2 9 0 -1.874660 10.878496 2.971947 3 9 0 2.382636 9.432107 -0.069510 4 8 0 1.176688 8.336928 4.435996 5 7 0 1.100782 11.247827 4.991135 6 7 0 2.344705 10.991457 5.463398 7 7 0 2.316439 12.911828 4.234176 8 7 0 -0.472221 7.272928 6.499409 9 7 0 3.546472 4.003961 12.071147 10 6 0 3.023932 12.023988 4.980735 11 6 0 1.112447 12.381686 4.256259 12 6 0 0.011180 10.321697 5.199085 13 6 0 0.038243 9.134571 4.204092 14 6 0 -1.261834 8.280336 4.380366 15 6 0 -1.238407 7.055484 3.467955 16 6 0 -1.414904 7.864064 5.813116 17 6 0 -2.129304 7.458889 8.100553 18 6 0 -0.854079 7.037985 7.803339 19 6 0 2.807068 4.514800 11.358012 20 6 0 0.078297 6.386378 8.723968 21 6 0 -0.206681 6.278396 10.092530 22 6 0 0.680654 5.663628 10.959041 23 6 0 1.887905 5.143278 10.470606 24 6 0 2.184467 5.247070 9.104664 25 6 0 1.286484 5.861549 8.246651 26 6 0 0.147421 9.648792 2.778917 27 6 0 1.238305 9.304316 1.978094 28 6 0 1.319446 9.780384 0.679072 29 6 0 0.347466 10.596103 0.122430 30 6 0 -0.741474 10.953341 0.912763 31 6 0 -0.818244 10.478340 2.212042 32 1 0 4.079487 12.138949 5.183763 33 1 0 0.217142 12.790321 3.806407 34 1 0 1.052991 7.924238 5.310356 35 1 0 -2.115595 8.911772 4.113765 36 1 0 -2.674238 7.365188 9.028631 37 1 0 -1.131206 6.685973 10.489885 38 1 0 0.451067 5.587680 12.016420 39 1 0 3.117168 4.843738 8.725115 40 1 0 1.513717 5.938310 7.189104 41 1 0 2.011482 8.658237 2.373078 42 1 0 0.446159 10.946864 -0.898249 43 1 0 -1.525832 11.600508 0.537110 44 1 0 -0.923511 10.879926 5.106546 45 1 0 0.085236 9.943109 6.221686 46 1 0 -0.379494 6.422902 3.701681 47 1 0 -2.149757 6.465711 3.591346 48 1 0 -1.170810 7.357558 2.419609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.731394 0.000000 3 F 8.679477 5.428358 0.000000 4 O 4.648688 4.232462 4.790962 0.000000 5 N 5.304792 3.614801 5.527216 2.964333 0.000000 6 N 6.051520 4.901341 5.748572 3.076742 1.355029 7 N 7.445591 4.826279 5.534849 4.719054 2.195383 8 N 2.567724 5.235451 7.480840 2.847572 4.533106 9 N 9.329353 12.627089 13.349714 9.093186 10.420249 10 C 7.244477 5.416972 5.712625 4.159743 2.073895 11 C 6.290554 3.582157 5.387548 4.049259 1.351227 12 C 3.897219 2.970954 5.845791 2.424875 1.445058 13 C 3.963865 2.866820 4.883481 1.409280 2.492845 14 C 2.846235 3.018218 5.866016 2.439813 3.842004 15 C 3.815474 3.907206 5.592312 2.900325 5.036628 16 C 1.743659 4.167783 7.175329 2.972609 4.295832 17 C 1.712741 6.169372 9.539451 5.012934 5.870093 18 C 2.547538 6.255675 8.842506 4.141288 5.427039 19 C 8.184851 11.521341 12.447824 8.073482 9.422430 20 C 3.979960 7.555059 9.587059 4.837128 6.213952 21 C 4.687264 8.639779 10.950686 6.176378 7.240783 22 C 6.063345 9.875128 11.778248 7.067015 8.183868 23 C 6.765859 10.162653 11.390034 6.864529 8.240734 24 C 6.301913 9.262812 10.085598 5.688524 7.355581 25 C 4.989156 7.936315 9.116412 4.545398 6.296416 26 C 5.180539 2.374499 3.627213 2.350806 2.891318 27 C 6.377709 3.627166 2.349151 2.642142 3.588113 28 C 7.528653 4.082332 1.346123 4.027210 4.560163 29 C 7.734198 3.624546 2.352369 4.939466 4.969558 30 C 6.785492 2.351584 3.610966 4.789377 4.484835 31 C 5.466503 1.361468 4.067643 3.675781 3.463831 32 H 8.139451 6.475549 6.148429 4.841566 3.115106 33 H 6.267708 2.954155 5.566839 4.598893 2.136279 34 H 4.173512 4.771471 5.743220 0.974740 3.339225 35 H 2.818703 2.286876 6.164789 3.357589 4.070874 36 H 2.444899 7.047416 10.612271 6.071754 6.754779 37 H 4.399761 8.639987 11.462511 6.685925 7.485221 38 H 6.755437 10.733324 12.828885 8.096155 9.045111 39 H 7.132413 9.717798 9.946764 5.862115 7.682498 40 H 4.938910 7.326046 8.102415 3.666955 5.761298 41 H 6.556042 4.515561 2.588990 2.248500 3.793358 42 H 8.764238 4.513235 2.594463 5.983277 5.933291 43 H 7.200711 2.563477 4.510662 5.758114 5.182839 44 H 3.699075 2.336922 6.310178 3.365607 2.060688 45 H 3.471797 3.908574 6.717017 2.638138 2.061039 46 H 4.294098 4.756086 5.559367 2.573794 5.209012 47 H 3.648795 4.464527 6.537887 3.908980 5.949290 48 H 4.704800 3.632834 4.808996 3.245879 5.187202 6 7 8 9 10 6 N 0.000000 7 N 2.280265 0.000000 8 N 4.778687 6.686186 0.000000 9 N 9.691837 11.928168 7.607911 0.000000 10 C 1.326814 1.358733 6.091143 10.717642 0.000000 11 C 2.215487 1.315725 5.800198 11.712525 2.075232 12 C 2.442085 3.599173 3.349554 9.981850 3.467297 13 C 3.217708 4.411207 2.999127 10.026036 4.226848 14 C 4.640071 5.854581 2.475621 10.027727 5.722165 15 C 5.684397 6.893532 3.134332 10.306396 6.718785 16 C 4.902810 6.472702 1.307322 8.870097 6.140121 17 C 6.280954 8.027953 2.311745 7.740580 7.558388 18 C 5.597990 7.569223 1.378858 6.839908 6.918547 19 C 8.769683 11.022696 6.478197 1.147274 9.854167 20 C 6.080680 8.230978 2.457174 5.376594 7.380461 21 C 7.081764 9.202655 3.737663 4.813953 8.341411 22 C 7.833066 10.021776 4.879271 3.493450 9.037991 23 C 7.712457 9.971312 5.086847 2.571113 8.875439 24 C 6.803122 9.082267 4.236678 3.492908 7.977350 25 C 5.931465 8.177236 2.852698 4.815076 7.187530 26 C 3.719845 4.179691 4.457662 11.391366 4.331729 27 C 4.027146 4.389353 5.243541 11.631471 4.427294 28 C 5.040598 4.841353 6.585873 12.965573 5.142308 29 C 5.715873 5.113305 7.237488 14.016484 5.727604 30 C 5.498567 4.921208 6.695412 13.827144 5.645615 31 C 4.564959 4.453889 5.364319 12.576577 4.981667 32 H 2.098666 2.146484 6.791695 10.672310 1.081033 33 H 3.241614 2.145879 6.178115 12.513613 3.137576 34 H 3.331633 5.256473 2.040667 8.203312 4.560834 35 H 5.103026 5.971421 3.328331 10.930030 6.070607 36 H 7.144963 8.868982 3.354751 7.697532 8.399942 37 H 7.475608 9.475305 4.086891 5.619098 8.724123 38 H 8.702228 10.848321 5.842083 3.477456 9.876567 39 H 7.002139 9.268429 4.872212 3.476415 8.098461 40 H 5.403970 7.616161 2.490147 5.630999 6.647791 41 H 3.886519 4.652926 5.011434 10.866050 4.376438 42 H 6.639052 5.805240 8.310630 15.033998 6.509036 43 H 6.294467 5.490984 7.442248 14.712914 6.373813 44 H 3.289532 3.922617 3.892835 10.759429 4.111814 45 H 2.603696 4.212096 2.741853 9.026064 3.808668 46 H 5.603267 7.046827 2.925478 9.555755 6.677683 47 H 6.647342 7.868453 3.452906 10.507820 7.719580 48 H 5.901586 6.804665 4.140043 11.253958 6.777226 11 12 13 14 15 11 C 0.000000 12 C 2.518981 0.000000 13 C 3.420584 1.549197 0.000000 14 C 4.740642 2.541263 1.565564 0.000000 15 C 5.875063 3.902105 2.548399 1.527516 0.000000 16 C 5.405572 2.907009 2.512922 1.499827 2.486912 17 C 7.037149 4.603896 4.763252 3.907309 4.734701 18 C 6.708513 4.279437 4.259870 3.664211 4.352422 19 C 10.732871 8.914562 8.954733 8.911945 9.223555 20 C 7.548086 5.283563 5.289938 4.924418 5.459587 21 C 8.547064 6.351500 6.549154 6.144096 6.749320 22 C 9.499791 7.437936 7.621645 7.341619 7.857254 23 C 9.571520 7.624110 7.656427 7.540093 7.903638 24 C 8.692468 6.762289 6.613210 6.587615 6.838050 25 C 7.646286 5.550403 5.349117 5.224233 5.535024 26 C 3.253079 2.515666 1.519036 2.534426 3.020023 27 C 3.830937 3.593839 2.534567 3.615265 3.662108 28 C 4.427853 4.736570 3.805827 4.755284 4.663213 29 C 4.567499 5.095175 4.346454 5.107117 5.122841 30 C 4.081196 4.397501 3.840408 4.409082 4.687135 31 C 3.395455 3.104015 2.550990 3.119235 3.670122 32 H 3.118093 4.455756 5.130078 6.638076 7.554179 33 H 1.082091 2.841844 3.681666 4.780875 5.926341 34 H 4.580774 2.616401 1.928325 2.519940 3.065890 35 H 4.741399 2.772901 2.167213 1.094849 2.152285 36 H 7.891753 5.533338 5.810717 4.943555 5.751404 37 H 8.736888 6.520437 6.846490 6.315479 7.032463 38 H 10.335184 8.311466 8.589722 8.276094 8.836574 39 H 8.989452 7.217207 6.952027 7.061353 7.176392 40 H 7.090817 5.043002 4.615561 4.591054 4.761220 41 H 4.268337 3.841174 2.733712 3.858318 3.785413 42 H 5.391809 6.144715 5.429980 6.155598 6.086405 43 H 4.626319 5.072650 4.687636 5.085653 5.415691 44 H 2.668969 1.092626 2.187615 2.720234 4.172589 45 H 3.296168 1.092944 2.174081 2.823096 4.203980 46 H 6.167702 4.194693 2.789278 2.165456 1.092026 47 H 6.788435 4.703520 3.505084 2.168830 1.092528 48 H 5.816219 4.231868 2.793558 2.168957 1.093090 16 17 18 19 20 16 C 0.000000 17 C 2.430412 0.000000 18 C 2.226639 1.375388 0.000000 19 C 7.732302 6.606547 5.692641 0.000000 20 C 3.589744 2.532277 1.463377 4.229325 0.000000 21 C 4.720967 3.009653 2.497297 3.714081 1.402082 22 C 5.976105 4.392013 3.768649 2.449617 2.425027 23 C 6.324828 5.207415 4.268806 1.423845 2.805482 24 C 5.535198 4.950656 3.759466 2.449782 2.424645 25 C 4.150862 3.773651 2.482446 3.715707 1.401069 26 C 3.851295 6.188616 5.750143 10.345650 6.781722 27 C 4.880699 7.227094 6.591495 10.648162 7.440886 28 C 6.124324 8.506561 7.937263 11.999131 8.819301 29 C 6.553921 8.923393 8.549870 13.010388 9.580223 30 C 5.831860 8.111818 7.926079 12.773026 9.085378 31 C 4.489785 6.746148 6.565054 11.504585 7.742939 32 H 6.989925 8.304198 7.564528 9.892829 7.850773 33 H 5.564032 7.236689 7.086068 11.498640 8.075405 34 H 2.519304 4.257787 3.261492 7.160671 3.868823 35 H 2.115763 4.243293 4.326137 9.800260 5.696029 36 H 3.489174 1.080307 2.218418 6.602685 2.937233 37 H 4.831206 2.702315 2.723644 4.580135 2.161277 38 H 6.866204 5.049134 4.642934 2.671201 3.408389 39 H 6.175904 5.895300 4.629816 2.671425 3.408002 40 H 3.765460 4.051480 2.681982 4.591180 2.148721 41 H 4.919826 7.168578 6.350149 9.926232 7.016576 42 H 7.616404 9.988864 9.627439 14.041413 10.654595 43 H 6.466031 8.644238 8.606158 13.640866 9.837938 44 H 3.136260 4.703351 4.694468 9.670206 5.855026 45 H 2.596108 3.821737 3.438559 7.953412 4.348769 46 H 2.758111 4.846150 4.174585 8.509667 5.043240 47 H 2.726107 4.617333 4.443778 9.417923 5.595920 48 H 3.439770 5.762126 5.402499 10.188221 6.499877 21 22 23 24 25 21 C 0.000000 22 C 1.384249 0.000000 23 C 2.412204 1.402423 0.000000 24 C 2.785157 2.423569 1.401613 0.000000 25 C 2.410513 2.786264 2.413214 1.385693 0.000000 26 C 8.060639 9.114840 9.082458 7.971185 6.748095 27 C 8.779991 9.706853 9.479398 8.254966 7.151906 28 C 10.159043 11.092046 10.848965 9.606757 8.522124 29 C 10.878996 11.911022 11.797923 10.614483 9.449905 30 C 10.315485 11.442518 11.490119 10.403360 9.155592 31 C 8.950733 10.096442 10.197549 9.159186 7.884234 32 H 8.764320 9.318567 9.038427 8.152458 7.522493 33 H 9.060912 10.107659 10.280091 9.425631 8.298623 34 H 5.211983 6.095625 5.921065 4.779565 3.595975 35 H 6.806192 8.076339 8.404700 7.538544 6.161067 36 H 2.898592 4.228130 5.275351 5.300869 4.308102 37 H 1.085705 2.132635 3.390474 3.870783 3.399559 38 H 2.147341 1.084679 2.156742 3.405733 3.870929 39 H 3.869889 3.405767 2.155818 1.084742 2.148551 40 H 3.391947 3.870642 3.397109 2.144082 1.084403 41 H 8.376982 9.190079 8.828373 7.548525 6.545681 42 H 11.959014 12.983177 12.845665 11.643351 10.497417 43 H 11.016855 12.195564 12.329792 11.293160 10.014080 44 H 6.822606 8.002175 8.341842 7.574532 6.318896 45 H 5.338424 6.411787 6.658928 5.896704 4.711965 46 H 6.394818 7.373580 7.252371 6.094973 4.873125 47 H 6.787932 7.933315 8.085528 7.118094 5.817613 48 H 7.808191 8.900518 8.892544 7.771873 6.498519 26 27 28 29 30 26 C 0.000000 27 C 1.396426 0.000000 28 C 2.408382 1.385887 0.000000 29 C 2.827425 2.430184 1.385638 0.000000 30 C 2.444281 2.788143 2.382820 1.392134 0.000000 31 C 1.393559 2.379592 2.721554 2.395668 1.385513 32 H 5.238827 5.136514 5.785577 6.474986 6.548952 33 H 3.306025 4.066660 4.478282 4.289902 3.559018 34 H 3.194108 3.611498 4.996505 5.878026 5.633328 35 H 2.728783 3.995475 4.934684 4.983411 4.037651 36 H 7.227415 8.293267 9.565448 9.944341 9.081725 37 H 8.358960 9.215252 10.575118 11.178537 10.492072 38 H 10.095360 10.733178 12.118923 12.905891 12.389660 39 H 8.201538 8.303564 9.609427 10.712943 10.641862 40 H 5.923191 6.209708 7.561732 8.543597 8.344392 41 H 2.149564 1.082235 2.146575 3.404363 3.870244 42 H 3.910982 3.405702 2.147381 1.083771 2.165705 43 H 3.410963 3.871613 3.380623 2.165649 1.084047 44 H 2.842613 4.116213 5.083539 5.151442 4.198374 45 H 3.455887 4.443613 5.680697 6.139714 5.467054 46 H 3.396396 3.727006 4.826515 5.545729 5.332352 47 H 4.008625 4.705234 5.612822 5.943874 5.412660 48 H 2.667693 3.128680 3.885991 4.250925 3.922316 31 32 33 34 35 31 C 0.000000 32 H 5.964605 0.000000 33 H 2.993205 4.152000 0.000000 34 H 4.429955 5.190327 5.161324 0.000000 35 H 2.784565 7.066725 4.536438 3.528029 0.000000 36 H 7.720253 9.120559 8.066211 5.294369 5.182655 37 H 9.110580 9.221778 9.151502 5.756000 6.824815 38 H 11.029757 10.137542 10.924151 7.126929 8.949262 39 H 9.468703 8.166232 9.785297 5.040922 8.074358 40 H 7.128889 7.003749 7.750729 2.772341 5.609910 41 H 3.368391 4.928687 4.727389 3.175698 4.486316 42 H 3.390006 7.184219 5.058119 6.931903 5.985354 43 H 2.136665 7.300746 3.891261 6.553561 4.513268 44 H 2.924125 5.159562 2.577025 3.561487 2.506055 45 H 4.144876 4.674723 3.735986 2.417212 3.217242 46 H 4.342592 7.399478 6.396168 2.625616 3.062406 47 H 4.447089 8.574667 6.756416 3.916617 2.501460 48 H 3.147486 7.620227 5.776203 3.690912 2.485631 36 37 38 39 40 36 H 0.000000 37 H 2.231041 0.000000 38 H 4.674821 2.457670 0.000000 39 H 6.323782 4.955494 4.300492 0.000000 40 H 4.791534 4.295319 4.955315 2.475576 0.000000 41 H 8.241622 8.924621 10.239983 7.491417 5.553367 42 H 11.004918 12.261030 13.982473 11.704340 9.572386 43 H 9.558384 11.107030 13.108653 11.586838 9.249236 44 H 5.549880 6.827350 8.811566 8.115214 5.890390 45 H 4.705243 5.505105 7.258274 6.439205 4.360604 46 H 5.876236 6.834763 8.397756 6.321020 3.997649 47 H 5.536082 6.976804 8.860987 7.531725 5.161691 48 H 6.777870 8.098268 9.892509 8.029039 5.654117 41 42 43 44 45 41 H 0.000000 42 H 4.288313 0.000000 43 H 4.953819 2.525124 0.000000 44 H 4.584968 6.159386 4.664952 0.000000 45 H 4.491448 7.199393 6.136523 1.771647 0.000000 46 H 3.532517 6.504406 6.175452 4.704750 4.354108 47 H 4.858731 6.853902 6.006978 4.825433 4.899610 48 H 3.438156 5.148386 4.655370 4.437101 4.766395 46 47 48 46 H 0.000000 47 H 1.774215 0.000000 48 H 1.772984 1.768247 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2411467 0.0701978 0.0649546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2718887329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.002407 0.000614 -0.000938 Rot= 1.000000 -0.000028 0.000005 0.000064 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= 39748800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3274. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2799 1557. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3274. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3216 389. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28361598 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000187125 -0.000750760 -0.000228209 2 9 -0.000043273 -0.000309832 -0.000803497 3 9 0.000546650 -0.000274097 -0.000438400 4 8 0.000401259 0.000070789 0.002113632 5 7 -0.004111775 -0.000498688 -0.000867444 6 7 0.001385776 0.002517763 -0.000767618 7 7 0.005461755 0.001091088 0.000052295 8 7 -0.000029346 0.000361371 -0.000194066 9 7 0.034311265 -0.023509432 0.033138472 10 6 0.004699421 -0.000572366 0.000702235 11 6 -0.007345414 -0.001432529 0.001749220 12 6 -0.000520153 0.000135353 -0.000090844 13 6 0.000504827 -0.000331780 0.000127358 14 6 -0.000063487 -0.000055131 -0.000259897 15 6 -0.000915624 0.000043965 -0.000075597 16 6 0.000440045 0.001112722 0.000487893 17 6 0.000064452 0.000036216 -0.000062060 18 6 -0.000638367 -0.000154777 -0.000437471 19 6 -0.033544536 0.022750121 -0.032437952 20 6 -0.000731864 0.000672463 -0.000439505 21 6 -0.000506601 -0.000542332 0.001829288 22 6 -0.001236382 0.000750571 0.000278694 23 6 -0.000037586 0.000191623 -0.000478531 24 6 0.000001921 0.000175774 -0.001072777 25 6 0.001955002 -0.000831332 -0.000413388 26 6 0.000170390 -0.002261760 -0.000245614 27 6 -0.000796981 -0.000638115 0.000764800 28 6 0.000122989 -0.000163689 0.000160204 29 6 -0.001512203 0.001120494 0.000450714 30 6 0.000635124 0.000050457 -0.000328503 31 6 -0.000185573 0.001964017 -0.000387785 32 1 0.000349905 0.000107715 0.000129477 33 1 -0.000081614 -0.000795720 -0.000740878 34 1 -0.000235774 0.000184024 -0.001914685 35 1 0.000225888 -0.000247966 0.000262189 36 1 0.000014231 0.000232424 0.000174656 37 1 0.000167676 0.000105653 0.000111177 38 1 -0.000136554 0.000043596 0.000042318 39 1 0.000065389 0.000012862 -0.000146954 40 1 0.000126918 -0.000078084 -0.000127766 41 1 0.000351955 0.000224443 0.000344081 42 1 -0.000086065 0.000035541 0.000037727 43 1 -0.000009517 -0.000102747 -0.000079590 44 1 0.000222592 -0.000283537 0.000047546 45 1 0.000119779 -0.000081719 -0.000070820 46 1 0.000100283 0.000056141 -0.000092800 47 1 0.000215669 -0.000131231 0.000229098 48 1 0.000294651 0.000000435 -0.000030423 ------------------------------------------------------------------- Cartesian Forces: Max 0.034311265 RMS 0.006296130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053178663 RMS 0.003379400 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 ITU= 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00342981 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29504 -0.00007 0.00000 -0.00006 -0.00006 3.29498 R2 3.23661 -0.00004 0.00000 -0.00004 -0.00004 3.23657 R3 2.57280 -0.00051 0.00000 -0.00048 -0.00048 2.57232 R4 2.54380 0.00075 0.00000 0.00070 0.00070 2.54451 R5 2.66315 0.00002 0.00000 0.00002 0.00002 2.66318 R6 1.84199 -0.00177 0.00000 -0.00166 -0.00166 1.84033 R7 2.56063 0.00366 0.00000 0.00344 0.00345 2.56408 R8 2.55345 -0.00096 0.00000 -0.00090 -0.00090 2.55255 R9 2.73076 0.00050 0.00000 0.00047 0.00047 2.73123 R10 2.50731 0.00028 0.00000 0.00026 0.00026 2.50757 R11 2.56763 0.00070 0.00000 0.00065 0.00065 2.56829 R12 2.48636 0.00771 0.00000 0.00725 0.00725 2.49361 R13 2.47048 -0.00030 0.00000 -0.00029 -0.00029 2.47020 R14 2.60566 0.00003 0.00000 0.00003 0.00003 2.60569 R15 2.16803 0.05318 0.00000 0.05000 0.05000 2.21803 R16 2.04286 0.00038 0.00000 0.00035 0.00035 2.04321 R17 2.04486 0.00007 0.00000 0.00007 0.00007 2.04493 R18 2.92756 0.00024 0.00000 0.00022 0.00022 2.92778 R19 2.06476 -0.00034 0.00000 -0.00032 -0.00032 2.06444 R20 2.06536 -0.00003 0.00000 -0.00003 -0.00003 2.06534 R21 2.95849 -0.00007 0.00000 -0.00007 -0.00007 2.95842 R22 2.87056 0.00032 0.00000 0.00030 0.00030 2.87086 R23 2.88659 0.00000 0.00000 0.00000 0.00000 2.88659 R24 2.83426 -0.00014 0.00000 -0.00014 -0.00014 2.83413 R25 2.06897 -0.00038 0.00000 -0.00036 -0.00036 2.06860 R26 2.06363 0.00003 0.00000 0.00003 0.00003 2.06366 R27 2.06458 -0.00008 0.00000 -0.00008 -0.00008 2.06450 R28 2.06564 0.00005 0.00000 0.00005 0.00005 2.06569 R29 2.59911 -0.00001 0.00000 -0.00001 -0.00001 2.59910 R30 2.04148 0.00012 0.00000 0.00011 0.00011 2.04160 R31 2.76538 0.00056 0.00000 0.00052 0.00052 2.76591 R32 2.69068 0.00126 0.00000 0.00119 0.00119 2.69187 R33 2.64955 0.00164 0.00000 0.00154 0.00154 2.65110 R34 2.64764 0.00202 0.00000 0.00190 0.00190 2.64954 R35 2.61585 -0.00049 0.00000 -0.00046 -0.00046 2.61539 R36 2.05169 -0.00006 0.00000 -0.00006 -0.00006 2.05163 R37 2.65019 0.00145 0.00000 0.00137 0.00137 2.65156 R38 2.04975 0.00007 0.00000 0.00006 0.00006 2.04981 R39 2.64867 0.00101 0.00000 0.00095 0.00095 2.64961 R40 2.61858 -0.00050 0.00000 -0.00047 -0.00047 2.61811 R41 2.04987 0.00010 0.00000 0.00010 0.00010 2.04996 R42 2.04923 0.00014 0.00000 0.00014 0.00014 2.04936 R43 2.63886 -0.00065 0.00000 -0.00061 -0.00061 2.63825 R44 2.63344 0.00181 0.00000 0.00170 0.00170 2.63515 R45 2.61895 0.00070 0.00000 0.00065 0.00065 2.61960 R46 2.04513 0.00024 0.00000 0.00023 0.00023 2.04536 R47 2.61848 0.00111 0.00000 0.00104 0.00104 2.61951 R48 2.63075 -0.00125 0.00000 -0.00117 -0.00117 2.62958 R49 2.04803 -0.00003 0.00000 -0.00003 -0.00003 2.04800 R50 2.61824 -0.00030 0.00000 -0.00028 -0.00028 2.61796 R51 2.04855 -0.00003 0.00000 -0.00003 -0.00003 2.04852 A1 1.55959 0.00001 0.00000 0.00001 0.00001 1.55960 A2 1.85952 -0.00021 0.00000 -0.00019 -0.00019 1.85932 A3 1.91812 -0.00154 0.00000 -0.00145 -0.00145 1.91668 A4 2.11856 0.00125 0.00000 0.00117 0.00117 2.11973 A5 2.24282 0.00028 0.00000 0.00027 0.00027 2.24308 A6 1.76800 0.00373 0.00000 0.00350 0.00350 1.77150 A7 1.77621 0.00148 0.00000 0.00139 0.00139 1.77760 A8 1.95388 -0.00000 0.00000 -0.00000 -0.00000 1.95388 A9 2.02842 -0.00275 0.00000 -0.00259 -0.00259 2.02584 A10 2.11098 0.00140 0.00000 0.00132 0.00132 2.11230 A11 2.14377 0.00135 0.00000 0.00127 0.00127 2.14504 A12 1.93386 -0.00091 0.00000 -0.00085 -0.00085 1.93300 A13 2.13630 0.00008 0.00000 0.00008 0.00008 2.13637 A14 2.21178 0.00088 0.00000 0.00082 0.00082 2.21260 A15 1.96656 -0.00001 0.00000 -0.00001 -0.00001 1.96655 A16 1.88116 -0.00000 0.00000 -0.00000 -0.00000 1.88116 A17 1.88132 0.00010 0.00000 0.00009 0.00009 1.88141 A18 1.93055 -0.00009 0.00000 -0.00009 -0.00009 1.93047 A19 1.91167 -0.00003 0.00000 -0.00002 -0.00002 1.91164 A20 1.89039 0.00004 0.00000 0.00004 0.00004 1.89043 A21 1.91999 -0.00006 0.00000 -0.00005 -0.00005 1.91993 A22 1.92141 0.00002 0.00000 0.00002 0.00002 1.92143 A23 1.86286 -0.00004 0.00000 -0.00004 -0.00004 1.86282 A24 1.90847 -0.00004 0.00000 -0.00004 -0.00004 1.90843 A25 1.92243 -0.00003 0.00000 -0.00003 -0.00003 1.92240 A26 1.92840 0.00015 0.00000 0.00014 0.00014 1.92854 A27 1.93642 0.00008 0.00000 0.00008 0.00008 1.93650 A28 1.92170 -0.00008 0.00000 -0.00007 -0.00007 1.92163 A29 1.88121 0.00013 0.00000 0.00012 0.00012 1.88133 A30 1.92796 -0.00003 0.00000 -0.00003 -0.00003 1.92792 A31 1.90601 -0.00004 0.00000 -0.00004 -0.00004 1.90597 A32 1.88925 -0.00005 0.00000 -0.00005 -0.00005 1.88920 A33 1.92700 -0.00009 0.00000 -0.00008 -0.00008 1.92691 A34 1.93115 0.00006 0.00000 0.00006 0.00006 1.93121 A35 1.93074 0.00003 0.00000 0.00003 0.00003 1.93077 A36 1.89570 -0.00005 0.00000 -0.00005 -0.00005 1.89565 A37 1.89306 -0.00012 0.00000 -0.00012 -0.00012 1.89294 A38 1.88503 0.00016 0.00000 0.00015 0.00015 1.88518 A39 1.98714 0.00006 0.00000 0.00005 0.00005 1.98719 A40 2.13824 0.00012 0.00000 0.00012 0.00012 2.13836 A41 2.15722 -0.00017 0.00000 -0.00016 -0.00016 2.15707 A42 1.93195 -0.00008 0.00000 -0.00008 -0.00008 1.93187 A43 2.10275 0.00002 0.00000 0.00001 0.00001 2.10276 A44 2.24822 0.00006 0.00000 0.00006 0.00006 2.24828 A45 1.99213 0.00002 0.00000 0.00002 0.00002 1.99215 A46 2.08788 -0.00006 0.00000 -0.00006 -0.00006 2.08782 A47 2.20317 0.00004 0.00000 0.00004 0.00004 2.20321 A48 2.11632 -0.00003 0.00000 -0.00002 -0.00002 2.11629 A49 2.09659 -0.00001 0.00000 -0.00001 -0.00001 2.09657 A50 2.07026 0.00004 0.00000 0.00004 0.00004 2.07030 A51 2.11172 -0.00018 0.00000 -0.00017 -0.00017 2.11155 A52 2.09602 0.00021 0.00000 0.00019 0.00019 2.09621 A53 2.07542 -0.00002 0.00000 -0.00002 -0.00002 2.07540 A54 2.09276 0.00001 0.00000 0.00001 0.00001 2.09277 A55 2.10092 -0.00014 0.00000 -0.00014 -0.00014 2.10078 A56 2.08948 0.00013 0.00000 0.00013 0.00013 2.08961 A57 2.09719 -0.00014 0.00000 -0.00013 -0.00013 2.09707 A58 2.09842 -0.00015 0.00000 -0.00014 -0.00014 2.09828 A59 2.08757 0.00029 0.00000 0.00027 0.00027 2.08784 A60 2.09342 -0.00004 0.00000 -0.00003 -0.00003 2.09339 A61 2.08908 0.00014 0.00000 0.00013 0.00013 2.08921 A62 2.10068 -0.00011 0.00000 -0.00010 -0.00010 2.10058 A63 2.11062 -0.00012 0.00000 -0.00011 -0.00011 2.11051 A64 2.07879 0.00019 0.00000 0.00018 0.00018 2.07897 A65 2.09377 -0.00007 0.00000 -0.00007 -0.00007 2.09370 A66 2.10678 -0.00080 0.00000 -0.00075 -0.00075 2.10603 A67 2.13336 0.00110 0.00000 0.00104 0.00104 2.13439 A68 2.04305 -0.00031 0.00000 -0.00029 -0.00029 2.04276 A69 2.09270 -0.00014 0.00000 -0.00013 -0.00013 2.09257 A70 2.08986 -0.00005 0.00000 -0.00005 -0.00005 2.08982 A71 2.10057 0.00019 0.00000 0.00018 0.00018 2.10075 A72 2.06987 -0.00002 0.00000 -0.00002 -0.00002 2.06985 A73 2.07481 0.00001 0.00000 0.00001 0.00001 2.07482 A74 2.13850 0.00001 0.00000 0.00001 0.00001 2.13851 A75 2.06201 0.00016 0.00000 0.00015 0.00015 2.06216 A76 2.10016 0.00001 0.00000 0.00001 0.00001 2.10018 A77 2.12098 -0.00018 0.00000 -0.00017 -0.00017 2.12081 A78 2.08030 0.00000 0.00000 0.00000 0.00000 2.08030 A79 2.12050 -0.00006 0.00000 -0.00006 -0.00006 2.12044 A80 2.08236 0.00006 0.00000 0.00006 0.00006 2.08242 A81 2.07785 0.00048 0.00000 0.00045 0.00045 2.07829 A82 2.05516 -0.00074 0.00000 -0.00070 -0.00070 2.05446 A83 2.14975 0.00027 0.00000 0.00026 0.00026 2.15001 A84 3.14287 -0.00016 0.00000 -0.00015 -0.00015 3.14272 A85 3.14675 -0.00031 0.00000 -0.00029 -0.00029 3.14645 D1 -0.00664 0.00018 0.00000 0.00017 0.00017 -0.00647 D2 -3.11295 -0.00024 0.00000 -0.00023 -0.00023 -3.11318 D3 0.01068 -0.00027 0.00000 -0.00025 -0.00025 0.01043 D4 -3.10835 -0.00013 0.00000 -0.00012 -0.00012 -3.10847 D5 1.17013 0.00047 0.00000 0.00044 0.00044 1.17058 D6 -0.93419 0.00054 0.00000 0.00051 0.00051 -0.93368 D7 -3.02760 0.00038 0.00000 0.00036 0.00036 -3.02724 D8 0.01411 -0.00037 0.00000 -0.00035 -0.00035 0.01376 D9 3.07103 -0.00047 0.00000 -0.00045 -0.00045 3.07059 D10 -0.01816 0.00051 0.00000 0.00048 0.00048 -0.01768 D11 -3.10935 -0.00051 0.00000 -0.00048 -0.00048 -3.10983 D12 -3.06737 0.00058 0.00000 0.00054 0.00054 -3.06683 D13 0.12462 -0.00045 0.00000 -0.00042 -0.00042 0.12420 D14 -1.39477 0.00001 0.00000 0.00001 0.00001 -1.39477 D15 2.75348 0.00013 0.00000 0.00012 0.00012 2.75360 D16 0.71655 0.00003 0.00000 0.00003 0.00003 0.71658 D17 1.64503 -0.00020 0.00000 -0.00019 -0.00019 1.64485 D18 -0.48990 -0.00008 0.00000 -0.00007 -0.00007 -0.48997 D19 -2.52683 -0.00017 0.00000 -0.00016 -0.00016 -2.52699 D20 -0.00632 0.00020 0.00000 0.00019 0.00019 -0.00613 D21 3.13063 0.00006 0.00000 0.00006 0.00006 3.13069 D22 -0.00397 0.00008 0.00000 0.00007 0.00007 -0.00389 D23 -3.14082 0.00022 0.00000 0.00021 0.00021 -3.14061 D24 0.01297 -0.00031 0.00000 -0.00030 -0.00030 0.01268 D25 3.10147 0.00073 0.00000 0.00069 0.00069 3.10216 D26 0.00060 -0.00004 0.00000 -0.00004 -0.00004 0.00056 D27 3.10647 0.00039 0.00000 0.00037 0.00037 3.10684 D28 0.00797 -0.00017 0.00000 -0.00016 -0.00016 0.00782 D29 -3.13767 -0.00018 0.00000 -0.00016 -0.00016 -3.13784 D30 1.14947 0.00014 0.00000 0.00013 0.00013 1.14960 D31 -3.02161 0.00011 0.00000 0.00010 0.00010 -3.02151 D32 -0.89929 0.00024 0.00000 0.00023 0.00023 -0.89907 D33 -3.02684 0.00007 0.00000 0.00006 0.00006 -3.02677 D34 -0.91473 0.00003 0.00000 0.00003 0.00003 -0.91470 D35 1.20759 0.00017 0.00000 0.00016 0.00016 1.20775 D36 -0.94443 0.00004 0.00000 0.00004 0.00004 -0.94439 D37 1.16768 0.00001 0.00000 0.00001 0.00001 1.16768 D38 -2.99319 0.00014 0.00000 0.00014 0.00014 -2.99306 D39 -0.97699 -0.00001 0.00000 -0.00001 -0.00001 -0.97700 D40 1.16282 -0.00006 0.00000 -0.00005 -0.00005 1.16276 D41 -3.06302 -0.00009 0.00000 -0.00008 -0.00008 -3.06310 D42 -3.08823 0.00007 0.00000 0.00006 0.00006 -3.08816 D43 -0.94842 0.00002 0.00000 0.00002 0.00002 -0.94840 D44 1.10892 -0.00001 0.00000 -0.00001 -0.00001 1.10892 D45 1.07625 0.00004 0.00000 0.00004 0.00004 1.07629 D46 -3.06713 -0.00000 0.00000 -0.00000 -0.00000 -3.06713 D47 -1.00978 -0.00004 0.00000 -0.00003 -0.00003 -1.00982 D48 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D49 -3.14030 0.00040 0.00000 0.00038 0.00038 -3.13992 D50 2.08231 -0.00011 0.00000 -0.00011 -0.00011 2.08221 D51 -1.05643 0.00030 0.00000 0.00028 0.00028 -1.05616 D52 -2.09045 -0.00009 0.00000 -0.00008 -0.00008 -2.09054 D53 1.05398 0.00032 0.00000 0.00030 0.00030 1.05429 D54 1.04717 -0.00016 0.00000 -0.00015 -0.00015 1.04703 D55 -3.13679 -0.00024 0.00000 -0.00022 -0.00022 -3.13701 D56 -1.04847 0.00003 0.00000 0.00003 0.00003 -1.04845 D57 -1.08900 -0.00009 0.00000 -0.00008 -0.00008 -1.08909 D58 1.01022 -0.00017 0.00000 -0.00016 -0.00016 1.01006 D59 3.09853 0.00010 0.00000 0.00009 0.00009 3.09863 D60 3.11830 0.00002 0.00000 0.00002 0.00002 3.11832 D61 -1.06566 -0.00006 0.00000 -0.00005 -0.00005 -1.06571 D62 1.02265 0.00021 0.00000 0.00020 0.00020 1.02285 D63 2.19795 0.00039 0.00000 0.00037 0.00037 2.19832 D64 -0.90490 -0.00008 0.00000 -0.00007 -0.00007 -0.90497 D65 -1.94045 0.00042 0.00000 0.00039 0.00039 -1.94006 D66 1.23988 -0.00005 0.00000 -0.00005 -0.00005 1.23984 D67 0.14558 0.00031 0.00000 0.00029 0.00029 0.14587 D68 -2.95727 -0.00016 0.00000 -0.00015 -0.00015 -2.95742 D69 -0.01286 0.00030 0.00000 0.00029 0.00029 -0.01257 D70 3.13310 0.00031 0.00000 0.00029 0.00029 3.13340 D71 3.10378 0.00015 0.00000 0.00014 0.00014 3.10392 D72 -0.03345 0.00016 0.00000 0.00015 0.00015 -0.03330 D73 3.00293 0.00005 0.00000 0.00005 0.00005 3.00298 D74 -0.13244 -0.00007 0.00000 -0.00007 -0.00007 -0.13251 D75 -0.14325 0.00005 0.00000 0.00004 0.00004 -0.14321 D76 3.00457 -0.00008 0.00000 -0.00008 -0.00008 3.00449 D77 -3.13896 -0.00013 0.00000 -0.00012 -0.00012 -3.13908 D78 -0.00501 -0.00019 0.00000 -0.00018 -0.00018 -0.00519 D79 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D80 3.13045 -0.00007 0.00000 -0.00006 -0.00006 3.13039 D81 3.13597 0.00016 0.00000 0.00015 0.00015 3.13612 D82 -0.00896 0.00008 0.00000 0.00008 0.00008 -0.00889 D83 0.00044 0.00004 0.00000 0.00003 0.00003 0.00048 D84 3.13869 -0.00004 0.00000 -0.00004 -0.00004 3.13865 D85 0.00494 -0.00006 0.00000 -0.00005 -0.00005 0.00489 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.12910 0.00001 0.00000 0.00001 0.00001 -3.12909 D88 0.00505 0.00007 0.00000 0.00006 0.00006 0.00511 D89 3.13701 0.00008 0.00000 0.00007 0.00007 3.13709 D90 -0.00330 0.00008 0.00000 0.00007 0.00007 -0.00322 D91 0.00282 0.00002 0.00000 0.00002 0.00002 0.00284 D92 -3.13749 0.00002 0.00000 0.00002 0.00002 -3.13748 D93 -3.14002 -0.00004 0.00000 -0.00004 -0.00004 -3.14006 D94 0.00290 -0.00002 0.00000 -0.00002 -0.00002 0.00288 D95 0.00029 -0.00004 0.00000 -0.00004 -0.00004 0.00025 D96 -3.13998 -0.00002 0.00000 -0.00002 -0.00002 -3.13999 D97 0.00113 -0.00002 0.00000 -0.00002 -0.00002 0.00111 D98 -3.13710 0.00006 0.00000 0.00006 0.00006 -3.13704 D99 3.14139 -0.00004 0.00000 -0.00004 -0.00004 3.14135 D100 0.00316 0.00004 0.00000 0.00003 0.00003 0.00320 D101 3.13895 0.00039 0.00000 0.00037 0.00037 3.13932 D102 0.00792 0.00009 0.00000 0.00008 0.00008 0.00800 D103 -0.00534 0.00000 0.00000 0.00000 0.00000 -0.00534 D104 -3.13638 -0.00030 0.00000 -0.00028 -0.00028 -3.13665 D105 0.03785 -0.00062 0.00000 -0.00058 -0.00058 0.03727 D106 -3.13613 -0.00040 0.00000 -0.00038 -0.00038 -3.13650 D107 -3.10100 -0.00022 0.00000 -0.00021 -0.00021 -3.10121 D108 0.00821 -0.00001 0.00000 -0.00001 -0.00001 0.00821 D109 3.14134 -0.00002 0.00000 -0.00002 -0.00002 3.14132 D110 -0.00368 0.00005 0.00000 0.00004 0.00004 -0.00364 D111 -0.01088 0.00028 0.00000 0.00026 0.00026 -0.01061 D112 3.12729 0.00035 0.00000 0.00033 0.00033 3.12762 D113 -3.13502 -0.00001 0.00000 -0.00001 -0.00001 -3.13503 D114 -0.00165 0.00007 0.00000 0.00006 0.00006 -0.00159 D115 0.01001 -0.00008 0.00000 -0.00008 -0.00008 0.00994 D116 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D117 -0.00710 0.00007 0.00000 0.00007 0.00007 -0.00703 D118 3.12598 0.00015 0.00000 0.00014 0.00014 3.12612 D119 -3.14036 -0.00001 0.00000 -0.00001 -0.00001 -3.14037 D120 -0.00728 0.00007 0.00000 0.00007 0.00007 -0.00722 D121 3.10765 0.00020 0.00000 0.00019 0.00019 3.10784 D122 -0.00196 -0.00003 0.00000 -0.00003 -0.00003 -0.00199 D123 -0.02562 0.00013 0.00000 0.00012 0.00012 -0.02550 D124 -3.13523 -0.00010 0.00000 -0.00010 -0.00010 -3.13533 Item Value Threshold Converged? Maximum Force 0.053179 0.000002 NO RMS Force 0.003379 0.000001 NO Maximum Displacement 0.032755 0.000006 NO RMS Displacement 0.003430 0.000004 NO Predicted change in Energy=-2.393803D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.863886 8.181286 6.731437 2 9 0 -1.876223 10.880091 2.967752 3 9 0 2.384054 9.431395 -0.068201 4 8 0 1.175517 8.337431 4.436106 5 7 0 1.099209 11.248691 4.990702 6 7 0 2.345367 10.993683 5.463048 7 7 0 2.319059 12.912521 4.234036 8 7 0 -0.473292 7.273671 6.499139 9 7 0 3.563806 3.991645 12.087214 10 6 0 3.027148 12.025026 4.981068 11 6 0 1.111041 12.381998 4.255856 12 6 0 0.009615 10.322197 5.198801 13 6 0 0.036963 9.134851 4.203896 14 6 0 -1.262986 8.280493 4.380196 15 6 0 -1.239392 7.055423 3.468078 16 6 0 -1.416028 7.864521 5.812960 17 6 0 -2.130419 7.459092 8.100333 18 6 0 -0.855130 7.038456 7.803043 19 6 0 2.807290 4.514165 11.357622 20 6 0 0.077576 6.386722 8.723689 21 6 0 -0.207548 6.278343 10.093027 22 6 0 0.679838 5.663523 10.959058 23 6 0 1.887669 5.143130 10.470025 24 6 0 2.184461 5.247242 9.103643 25 6 0 1.286661 5.861745 8.245853 26 6 0 0.146395 9.648985 2.778540 27 6 0 1.237672 9.304124 1.978983 28 6 0 1.320017 9.780117 0.679640 29 6 0 0.348337 10.596359 0.121875 30 6 0 -0.740787 10.953891 0.910730 31 6 0 -0.818926 10.479237 2.209896 32 1 0 4.082876 12.139262 5.184600 33 1 0 0.215927 12.790385 3.805308 34 1 0 1.051512 7.924999 5.309564 35 1 0 -2.116743 8.911567 4.113512 36 1 0 -2.675371 7.365274 9.028460 37 1 0 -1.131999 6.685724 10.490671 38 1 0 0.450292 5.587293 12.016460 39 1 0 3.117215 4.844035 8.723948 40 1 0 1.514012 5.938665 7.188270 41 1 0 2.010494 8.658042 2.374988 42 1 0 0.447948 10.946958 -0.898754 43 1 0 -1.524605 11.601126 0.534110 44 1 0 -0.925051 10.880104 5.106063 45 1 0 0.083638 9.943741 6.221438 46 1 0 -0.380323 6.423093 3.701982 47 1 0 -2.150544 6.465462 3.591662 48 1 0 -1.171715 7.357224 2.419633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.735435 0.000000 3 F 8.679788 5.428231 0.000000 4 O 4.648623 4.234890 4.790209 0.000000 5 N 5.305210 3.616821 5.526834 2.964597 0.000000 6 N 6.054313 4.905224 5.747778 3.078771 1.356852 7 N 7.448793 4.830595 5.534592 4.720166 2.197478 8 N 2.567619 5.238814 7.479984 2.847150 4.533092 9 N 9.356958 12.657377 13.369249 9.117524 10.445068 10 C 7.248614 5.422856 5.712758 4.162196 2.078397 11 C 6.290829 3.583112 5.387401 4.049095 1.350749 12 C 3.897368 2.974091 5.845751 2.424938 1.445307 13 C 3.963921 2.869529 4.883399 1.409292 2.493141 14 C 2.846235 3.021418 5.866320 2.439808 3.842250 15 C 3.815240 3.909470 5.592841 2.900415 5.036957 16 C 1.743626 4.171408 7.175219 2.972453 4.295944 17 C 1.712721 6.173430 9.539151 5.012709 5.870380 18 C 2.547450 6.259459 8.841660 4.140910 5.427226 19 C 8.186061 11.526067 12.446193 8.073874 9.423855 20 C 3.980166 7.559002 9.585782 4.836746 6.214312 21 C 4.688028 8.644657 10.950283 6.176849 7.241940 22 C 6.063818 9.879626 11.777167 7.067135 8.184819 23 C 6.766440 10.166794 11.388144 6.864321 8.241512 24 C 6.302521 9.266461 10.083139 5.687982 7.356048 25 C 4.990067 7.940150 9.114284 4.544838 6.296851 26 C 5.180861 2.375375 3.627451 2.350912 2.891466 27 C 6.377253 3.627351 2.349756 2.641176 3.587613 28 C 7.528980 4.081832 1.346495 4.026569 4.559684 29 C 7.735455 3.623284 2.353171 4.939592 4.969389 30 C 6.787895 2.350745 3.611223 4.790236 4.485384 31 C 5.468708 1.361215 4.067773 3.677111 3.464706 32 H 8.143450 6.481574 6.149021 4.844264 3.119773 33 H 6.268275 2.954288 5.566656 4.598643 2.135923 34 H 4.173457 4.773708 5.741538 0.973862 3.339293 35 H 2.818699 2.290349 6.165559 3.357481 4.071113 36 H 2.444939 7.051578 10.612063 6.071585 6.755137 37 H 4.400906 8.645282 11.462597 6.686593 7.486562 38 H 6.756038 10.738040 12.827923 8.096357 9.046204 39 H 7.133085 9.721223 9.944007 5.861706 7.683039 40 H 4.940043 7.329676 8.100155 3.666479 5.761748 41 H 6.554809 4.516131 2.589748 2.246817 3.792606 42 H 8.765671 4.511774 2.595237 5.983286 5.933033 43 H 7.203876 2.562448 4.510890 5.759160 5.183611 44 H 3.699262 2.340321 6.310463 3.365474 2.060775 45 H 3.471922 3.912068 6.716693 2.638151 2.061308 46 H 4.293823 4.758323 5.559312 2.573765 5.209243 47 H 3.648437 4.466929 6.538649 3.908968 5.949579 48 H 4.704697 3.634192 4.809885 3.245992 5.187582 6 7 8 9 10 6 N 0.000000 7 N 2.278838 0.000000 8 N 4.780880 6.687642 0.000000 9 N 9.715592 11.950056 7.635210 0.000000 10 C 1.326951 1.359078 6.093685 10.738740 0.000000 11 C 2.215466 1.319560 5.799779 11.736450 2.079622 12 C 2.444679 3.601956 3.349267 10.007916 3.471677 13 C 3.220163 4.413577 2.998748 10.051760 4.230640 14 C 4.642647 5.857311 2.475324 10.054365 5.726065 15 C 5.686853 6.896003 3.133987 10.331842 6.722310 16 C 4.905322 6.475043 1.307171 8.897426 6.143587 17 C 6.283412 8.030318 2.311769 7.768051 7.561618 18 C 5.600231 7.570861 1.378874 6.867617 6.921091 19 C 8.771747 11.023440 6.479348 1.173733 9.855040 20 C 6.082660 8.232089 2.457388 5.404026 7.382253 21 C 7.084385 9.204555 3.738626 4.840339 8.343845 22 C 7.835224 10.023021 4.879874 3.519258 9.039633 23 C 7.714161 9.971815 5.087365 2.598202 8.876235 24 C 6.804514 9.082273 4.237158 3.518638 7.977725 25 C 5.933099 8.177651 2.853416 4.841355 7.188474 26 C 3.721595 4.182057 4.457464 11.416462 4.335370 27 C 4.027444 4.390352 5.242323 11.653741 4.429226 28 C 5.040344 4.841877 6.585195 12.987446 5.143558 29 C 5.716128 5.114511 7.237736 14.040329 5.729648 30 C 5.499957 4.923744 6.696707 13.853382 5.649099 31 C 4.567319 4.457014 5.365885 12.603912 4.986095 32 H 2.099720 2.147686 6.794163 10.691079 1.081220 33 H 3.242029 2.149858 6.177854 12.538584 3.141838 34 H 3.333832 5.257263 2.040672 8.229182 4.563032 35 H 5.105573 5.974822 3.327891 10.956925 6.075022 36 H 7.147400 8.871459 3.354848 7.724292 8.403178 37 H 7.478475 9.477779 4.088020 5.644253 8.727106 38 H 8.704458 10.849765 5.842749 3.499295 9.878327 39 H 7.003385 9.268055 4.872848 3.498224 8.098389 40 H 5.405622 7.616447 2.491288 5.656165 6.648693 41 H 3.886318 4.653156 5.009421 10.886477 4.377421 42 H 6.638893 5.806034 8.310869 15.057235 6.510515 43 H 6.296038 5.493902 7.444037 14.740093 6.377584 44 H 3.291804 3.926245 3.892442 10.785972 4.116594 45 H 2.606329 4.214325 2.741635 9.052422 3.812416 46 H 5.605447 7.048576 2.925100 9.580199 6.680462 47 H 6.649818 7.871122 3.452506 10.533185 7.723192 48 H 5.903903 6.807267 4.139703 11.278936 6.780838 11 12 13 14 15 11 C 0.000000 12 C 2.518942 0.000000 13 C 3.420572 1.549314 0.000000 14 C 4.740655 2.541295 1.565527 0.000000 15 C 5.875162 3.902209 2.548437 1.527518 0.000000 16 C 5.405391 2.906858 2.512769 1.499755 2.486827 17 C 7.037192 4.603912 4.763185 3.907245 4.734413 18 C 6.708339 4.279348 4.259643 3.663999 4.351997 19 C 10.733832 8.915789 8.955514 8.912735 9.223803 20 C 7.548041 5.283693 5.289838 4.924369 5.459214 21 C 8.547856 6.352429 6.549907 6.144834 6.749704 22 C 9.500356 7.438616 7.622048 7.341970 7.857202 23 C 9.571847 7.624672 7.656587 7.540271 7.903331 24 C 8.692411 6.762611 6.613075 6.587598 6.837535 25 C 7.646216 5.550766 5.349054 5.224399 5.534704 26 C 3.253055 2.515867 1.519194 2.534645 3.020336 27 C 3.830600 3.593303 2.533889 3.614821 3.661954 28 C 4.427502 4.736435 3.805650 4.755511 4.663680 29 C 4.567278 5.095594 4.346937 5.108120 5.124079 30 C 4.081498 4.398829 3.841712 4.411003 4.688996 31 C 3.395767 3.105591 2.552637 3.121196 3.671826 32 H 3.123026 4.460200 5.133973 6.641943 7.557672 33 H 1.082129 2.841890 3.681553 4.780879 5.926336 34 H 4.580249 2.616175 1.927576 2.519326 3.065204 35 H 4.741597 2.772928 2.167136 1.094659 2.152116 36 H 7.891906 5.533428 5.810729 4.943563 5.751164 37 H 8.737945 6.521588 6.847498 6.316514 7.033138 38 H 10.335937 8.312279 8.590237 8.276544 8.836588 39 H 8.989409 7.217624 6.951972 7.061415 7.175962 40 H 7.090697 5.043466 4.615600 4.591421 4.761114 41 H 4.267848 3.840162 2.732595 3.857340 3.784837 42 H 5.391571 6.145132 5.430440 6.156674 6.087723 43 H 4.626855 5.074331 4.689172 5.087968 5.417834 44 H 2.669121 1.092457 2.187530 2.720121 4.172528 45 H 3.296084 1.092929 2.174156 2.823111 4.204019 46 H 6.167617 4.194702 2.789207 2.165410 1.092040 47 H 6.788556 4.703572 3.505090 2.168844 1.092486 48 H 5.816446 4.232066 2.793645 2.169000 1.093115 16 17 18 19 20 16 C 0.000000 17 C 2.430392 0.000000 18 C 2.226527 1.375383 0.000000 19 C 7.733342 6.607836 5.693891 0.000000 20 C 3.589859 2.532547 1.463655 4.230297 0.000000 21 C 4.721796 3.010387 2.498231 3.714939 1.402899 22 C 5.976569 4.392485 3.769217 2.450699 2.425410 23 C 6.325239 5.208086 4.269426 1.424474 2.805824 24 C 5.535546 4.951475 3.760202 2.450661 2.425231 25 C 4.151459 3.774802 2.483546 3.716368 1.402075 26 C 3.851387 6.188780 5.750091 10.346371 6.781732 27 C 4.879955 7.226279 6.590353 10.647360 7.439632 28 C 6.124248 8.506430 7.936677 11.998397 8.818476 29 C 6.554721 8.924263 8.550284 13.010824 9.580478 30 C 5.833697 8.113883 7.927654 12.774838 9.086863 31 C 4.491696 6.748224 6.566855 11.507059 7.744798 32 H 6.993296 8.307257 7.566926 9.893201 7.852343 33 H 5.563998 7.237076 7.086165 11.499932 8.075674 34 H 2.519091 4.257951 3.261699 7.162091 3.869250 35 H 2.115522 4.243185 4.325836 9.801040 5.695930 36 H 3.489217 1.080367 2.218498 6.604043 2.937544 37 H 4.832310 2.703453 2.724779 4.580968 2.162105 38 H 6.866756 5.049728 4.643585 2.672286 3.408863 39 H 6.176365 5.896192 4.630667 2.672285 3.408708 40 H 3.766368 4.052830 2.683341 4.591870 2.149794 41 H 4.918372 7.166884 6.348121 9.924430 7.014348 42 H 7.617278 9.989832 9.627859 14.041584 10.654780 43 H 6.468404 8.647033 8.608341 13.643267 9.840030 44 H 3.136001 4.703391 4.694343 9.671481 5.855166 45 H 2.595960 3.821750 3.438523 7.954807 4.348986 46 H 2.758010 4.845783 4.174064 8.509624 5.042671 47 H 2.725994 4.616906 4.443215 9.417952 5.595393 48 H 3.439724 5.761930 5.402124 10.188381 6.499517 21 22 23 24 25 21 C 0.000000 22 C 1.384005 0.000000 23 C 2.412628 1.403146 0.000000 24 C 2.786352 2.424819 1.402115 0.000000 25 C 2.412108 2.787294 2.413412 1.385446 0.000000 26 C 8.061527 9.115336 9.082605 7.970946 6.747956 27 C 8.779620 9.706025 9.478089 8.253210 7.150247 28 C 10.159120 11.091556 10.847835 9.605105 8.520700 29 C 10.880172 11.911646 11.797943 10.613979 9.449659 30 C 10.317929 11.444435 11.491469 10.404169 9.156666 31 C 8.953493 10.098774 10.199482 9.160668 7.885905 32 H 8.766457 9.319884 9.038833 8.152472 7.523118 33 H 9.062088 10.108587 10.280743 9.425841 8.298853 34 H 5.213274 6.096655 5.921850 4.780062 3.596402 35 H 6.806871 8.076644 8.404862 7.538504 6.161236 36 H 2.899116 4.228546 5.276113 5.301856 4.309382 37 H 1.085675 2.132378 3.390932 3.871949 3.401186 38 H 2.147068 1.084713 2.157498 3.406976 3.871991 39 H 3.871133 3.407064 2.156392 1.084793 2.148310 40 H 3.393635 3.871743 3.397413 2.143880 1.084476 41 H 8.375607 9.188256 8.826059 7.545768 6.542956 42 H 11.960137 12.983689 12.845480 11.642602 10.496984 43 H 11.019961 12.198125 12.331737 11.294507 10.015722 44 H 6.823549 8.002871 8.342443 7.574883 6.319326 45 H 5.339394 6.412548 6.659646 5.897259 4.712559 46 H 6.395018 7.373333 7.251793 6.094151 4.872444 47 H 6.788077 7.933014 8.085024 7.117462 5.817246 48 H 7.808621 8.900486 8.892179 7.771224 6.498069 26 27 28 29 30 26 C 0.000000 27 C 1.396104 0.000000 28 C 2.408312 1.386233 0.000000 29 C 2.827750 2.430975 1.386188 0.000000 30 C 2.445115 2.788762 2.382868 1.391514 0.000000 31 C 1.394460 2.379875 2.721310 2.395006 1.385365 32 H 5.242755 5.138986 5.787367 6.477539 6.552770 33 H 3.305673 4.066133 4.477781 4.289401 3.559016 34 H 3.193344 3.609628 4.994973 5.877307 5.633495 35 H 2.729053 3.995299 4.935299 4.984808 4.040069 36 H 7.227669 8.292537 9.565426 9.945349 9.083960 37 H 8.360154 9.215215 10.575631 11.180179 10.495026 38 H 10.095983 10.732463 12.118568 12.906677 12.391784 39 H 8.201292 8.301785 9.607586 10.712216 10.642410 40 H 5.923054 6.208007 7.560202 8.543234 8.345305 41 H 2.149346 1.082357 2.147095 3.405343 3.870985 42 H 3.911286 3.406455 2.147871 1.083755 2.165033 43 H 3.411827 3.872215 3.380699 2.165042 1.084032 44 H 2.842712 4.115788 5.083652 5.152102 4.200026 45 H 3.456061 4.442896 5.680398 6.140085 5.468427 46 H 3.396551 3.726523 4.826523 5.546554 5.333775 47 H 4.008979 4.705183 5.613519 5.945430 5.414869 48 H 2.668032 3.128856 3.886736 4.252323 3.924093 31 32 33 34 35 31 C 0.000000 32 H 5.969273 0.000000 33 H 2.992936 4.156886 0.000000 34 H 4.430644 5.192763 5.160714 0.000000 35 H 2.786695 7.071105 4.536691 3.527280 0.000000 36 H 7.722432 9.123603 8.066768 5.294633 5.182644 37 H 9.113725 9.224445 9.153025 5.757377 6.825852 38 H 11.032259 10.138949 10.925314 7.128029 8.949697 39 H 9.470036 8.165771 9.785447 5.041576 8.074358 40 H 7.130469 7.004367 7.750840 2.772898 5.610229 41 H 3.368920 4.930271 4.726790 3.173127 4.485625 42 H 3.389312 7.186202 5.057693 6.931071 5.986924 43 H 2.136557 7.304827 3.891596 6.554025 4.516245 44 H 2.925703 5.164396 2.577395 3.561019 2.506077 45 H 4.146546 4.678595 3.736117 2.417356 3.217205 46 H 4.344076 7.402222 6.395983 2.624918 3.062191 47 H 4.448917 8.578169 6.756513 3.915942 2.501379 48 H 3.148875 7.623887 5.776234 3.690096 2.485616 36 37 38 39 40 36 H 0.000000 37 H 2.232005 0.000000 38 H 4.675376 2.457281 0.000000 39 H 6.324826 4.956708 4.301808 0.000000 40 H 4.792957 4.297130 4.956449 2.475234 0.000000 41 H 8.239980 8.923543 10.238248 7.488710 5.550603 42 H 11.006051 12.262681 13.983161 11.703292 9.571805 43 H 9.561416 11.110734 13.111475 11.587848 9.250648 44 H 5.550032 6.828591 8.812435 8.115611 5.890877 45 H 4.705316 5.506251 7.259157 6.439887 4.361349 46 H 5.875909 6.835224 8.397561 6.320311 3.997171 47 H 5.535691 6.977269 8.860743 7.531180 5.161596 48 H 6.777731 8.099021 9.892555 8.028413 5.653789 41 42 43 44 45 41 H 0.000000 42 H 4.289298 0.000000 43 H 4.954543 2.524282 0.000000 44 H 4.584076 6.160147 4.667128 0.000000 45 H 4.490097 7.199743 6.138327 1.771522 0.000000 46 H 3.531561 6.505241 6.177120 4.704584 4.354064 47 H 4.858183 6.855640 6.009614 4.825381 4.899562 48 H 3.438106 5.149873 4.657299 4.437164 4.766518 46 47 48 46 H 0.000000 47 H 1.774161 0.000000 48 H 1.772941 1.768332 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2408438 0.0701420 0.0648893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8559900408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000768 -0.000106 0.000148 Rot= 1.000000 -0.000002 -0.000010 -0.000021 Ang= -0.00 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 4.00D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1281 228. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2928 2749. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1795.28473589 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000226071 -0.000733662 -0.000171916 2 9 -0.000103005 -0.000363006 -0.000534328 3 9 0.000279467 -0.000183511 -0.000260189 4 8 0.000416878 0.000432046 0.001431702 5 7 -0.001883117 0.000047005 -0.000615148 6 7 0.000692619 0.001457051 -0.000315543 7 7 0.002354740 0.000183271 -0.000134525 8 7 0.000070342 0.000268263 -0.000100342 9 7 -0.006741172 0.004832176 -0.006444609 10 6 0.002097875 -0.000612769 0.000094592 11 6 -0.003499985 -0.000146194 0.001815172 12 6 -0.000179674 0.000049080 -0.000076767 13 6 0.000484267 -0.000210708 0.000037212 14 6 0.000009905 -0.000076368 -0.000259418 15 6 -0.000854809 0.000049231 -0.000092974 16 6 0.000391947 0.001106363 0.000446088 17 6 -0.000005427 0.000038352 -0.000028807 18 6 -0.000357580 -0.000297181 -0.000262807 19 6 0.006437512 -0.004843055 0.006133067 20 6 -0.000464716 0.000515707 -0.000344171 21 6 -0.000288436 -0.000526815 0.001170188 22 6 -0.001125043 0.000680363 0.000329438 23 6 0.000820833 -0.000449674 0.000551069 24 6 0.000078337 0.000145769 -0.001121012 25 6 0.001263879 -0.000526163 -0.000151794 26 6 -0.000396758 -0.001830327 -0.000396138 27 6 -0.000569018 -0.000572248 0.000296919 28 6 0.000030740 -0.000067056 0.000061215 29 6 -0.000728551 0.000688609 0.000309801 30 6 0.000394401 0.000112426 -0.000127193 31 6 0.000206373 0.001520070 0.000004133 32 1 0.000143249 0.000061508 0.000102095 33 1 0.000111359 -0.000648232 -0.000755632 34 1 -0.000281550 -0.000166138 -0.001194517 35 1 0.000126504 -0.000133750 0.000204708 36 1 0.000036007 0.000233720 0.000139593 37 1 0.000156716 0.000110931 0.000087426 38 1 -0.000072205 0.000019320 0.000001752 39 1 0.000024470 0.000019676 -0.000078574 40 1 0.000082946 -0.000062908 -0.000070972 41 1 0.000296922 0.000282176 0.000267192 42 1 -0.000044629 0.000018511 0.000019928 43 1 -0.000027817 -0.000098792 -0.000053786 44 1 0.000144240 -0.000179328 0.000026959 45 1 0.000133158 -0.000067938 -0.000063124 46 1 0.000092454 0.000057862 -0.000092455 47 1 0.000191248 -0.000134737 0.000226130 48 1 0.000280171 0.000001075 -0.000009639 ------------------------------------------------------------------- Cartesian Forces: Max 0.006741172 RMS 0.001374508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010503063 RMS 0.000752924 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 Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 ITU= -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00471512 RMS(Int)= 0.00000461 Iteration 2 RMS(Cart)= 0.00000649 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29498 -0.00000 0.00000 -0.00002 -0.00002 3.29496 R2 3.23657 -0.00007 0.00000 -0.00034 -0.00034 3.23623 R3 2.57232 -0.00033 0.00000 -0.00155 -0.00155 2.57077 R4 2.54451 0.00041 0.00000 0.00197 0.00197 2.54648 R5 2.66318 -0.00000 0.00000 -0.00001 -0.00001 2.66317 R6 1.84033 -0.00096 0.00000 -0.00459 -0.00459 1.83574 R7 2.56408 0.00163 0.00000 0.00778 0.00778 2.57186 R8 2.55255 -0.00069 0.00000 -0.00329 -0.00329 2.54926 R9 2.73123 0.00020 0.00000 0.00097 0.00097 2.73220 R10 2.50757 -0.00016 0.00000 -0.00077 -0.00078 2.50680 R11 2.56829 0.00027 0.00000 0.00129 0.00129 2.56957 R12 2.49361 0.00330 0.00000 0.01572 0.01572 2.50933 R13 2.47020 -0.00017 0.00000 -0.00082 -0.00082 2.46937 R14 2.60569 0.00001 0.00000 0.00006 0.00006 2.60576 R15 2.21803 -0.01050 0.00000 -0.05000 -0.05000 2.16803 R16 2.04321 0.00017 0.00000 0.00079 0.00079 2.04400 R17 2.04493 -0.00002 0.00000 -0.00011 -0.00011 2.04482 R18 2.92778 0.00016 0.00000 0.00077 0.00077 2.92855 R19 2.06444 -0.00022 0.00000 -0.00103 -0.00103 2.06341 R20 2.06534 -0.00003 0.00000 -0.00013 -0.00013 2.06521 R21 2.95842 -0.00008 0.00000 -0.00036 -0.00036 2.95805 R22 2.87086 0.00017 0.00000 0.00083 0.00083 2.87169 R23 2.88659 0.00000 0.00000 0.00001 0.00001 2.88660 R24 2.83413 -0.00007 0.00000 -0.00035 -0.00035 2.83378 R25 2.06860 -0.00023 0.00000 -0.00108 -0.00108 2.06753 R26 2.06366 0.00002 0.00000 0.00010 0.00010 2.06375 R27 2.06450 -0.00006 0.00000 -0.00030 -0.00030 2.06420 R28 2.06569 0.00003 0.00000 0.00013 0.00013 2.06582 R29 2.59910 0.00003 0.00000 0.00013 0.00013 2.59922 R30 2.04160 0.00008 0.00000 0.00039 0.00039 2.04198 R31 2.76591 0.00018 0.00000 0.00084 0.00084 2.76674 R32 2.69187 -0.00039 0.00000 -0.00184 -0.00184 2.69002 R33 2.65110 0.00105 0.00000 0.00498 0.00498 2.65607 R34 2.64954 0.00125 0.00000 0.00596 0.00596 2.65550 R35 2.61539 -0.00048 0.00000 -0.00228 -0.00228 2.61311 R36 2.05163 -0.00006 0.00000 -0.00028 -0.00028 2.05135 R37 2.65156 0.00117 0.00000 0.00555 0.00555 2.65711 R38 2.04981 0.00002 0.00000 0.00008 0.00008 2.04989 R39 2.64961 0.00093 0.00000 0.00441 0.00441 2.65402 R40 2.61811 -0.00047 0.00000 -0.00224 -0.00224 2.61587 R41 2.04996 0.00004 0.00000 0.00019 0.00019 2.05015 R42 2.04936 0.00008 0.00000 0.00039 0.00039 2.04975 R43 2.63825 -0.00033 0.00000 -0.00157 -0.00157 2.63669 R44 2.63515 0.00092 0.00000 0.00439 0.00439 2.63954 R45 2.61960 0.00038 0.00000 0.00183 0.00183 2.62143 R46 2.04536 0.00014 0.00000 0.00068 0.00068 2.04604 R47 2.61951 0.00055 0.00000 0.00262 0.00262 2.62214 R48 2.62958 -0.00067 0.00000 -0.00321 -0.00321 2.62637 R49 2.04800 -0.00002 0.00000 -0.00008 -0.00008 2.04792 R50 2.61796 -0.00018 0.00000 -0.00086 -0.00086 2.61710 R51 2.04852 -0.00002 0.00000 -0.00010 -0.00010 2.04842 A1 1.55960 0.00002 0.00000 0.00009 0.00009 1.55969 A2 1.85932 -0.00011 0.00000 -0.00051 -0.00051 1.85882 A3 1.91668 -0.00065 0.00000 -0.00311 -0.00311 1.91357 A4 2.11973 0.00055 0.00000 0.00262 0.00262 2.12235 A5 2.24308 0.00009 0.00000 0.00045 0.00044 2.24353 A6 1.77150 0.00168 0.00000 0.00801 0.00801 1.77951 A7 1.77760 0.00073 0.00000 0.00345 0.00345 1.78105 A8 1.95388 -0.00005 0.00000 -0.00022 -0.00022 1.95366 A9 2.02584 -0.00129 0.00000 -0.00615 -0.00615 2.01968 A10 2.11230 0.00064 0.00000 0.00307 0.00307 2.11537 A11 2.14504 0.00065 0.00000 0.00308 0.00308 2.14812 A12 1.93300 -0.00045 0.00000 -0.00216 -0.00216 1.93084 A13 2.13637 0.00008 0.00000 0.00038 0.00037 2.13675 A14 2.21260 0.00042 0.00000 0.00201 0.00200 2.21461 A15 1.96655 -0.00003 0.00000 -0.00013 -0.00013 1.96642 A16 1.88116 -0.00003 0.00000 -0.00014 -0.00014 1.88102 A17 1.88141 0.00009 0.00000 0.00043 0.00043 1.88184 A18 1.93047 -0.00006 0.00000 -0.00031 -0.00031 1.93016 A19 1.91164 -0.00001 0.00000 -0.00003 -0.00003 1.91161 A20 1.89043 0.00004 0.00000 0.00020 0.00020 1.89063 A21 1.91993 -0.00006 0.00000 -0.00027 -0.00027 1.91967 A22 1.92143 0.00005 0.00000 0.00026 0.00026 1.92169 A23 1.86282 0.00000 0.00000 0.00002 0.00002 1.86284 A24 1.90843 -0.00004 0.00000 -0.00021 -0.00021 1.90822 A25 1.92240 -0.00005 0.00000 -0.00023 -0.00023 1.92217 A26 1.92854 0.00009 0.00000 0.00043 0.00043 1.92897 A27 1.93650 0.00006 0.00000 0.00026 0.00026 1.93676 A28 1.92163 -0.00002 0.00000 -0.00009 -0.00009 1.92154 A29 1.88133 0.00010 0.00000 0.00048 0.00048 1.88182 A30 1.92792 -0.00005 0.00000 -0.00025 -0.00025 1.92768 A31 1.90597 -0.00002 0.00000 -0.00012 -0.00012 1.90585 A32 1.88920 -0.00006 0.00000 -0.00029 -0.00029 1.88891 A33 1.92691 -0.00008 0.00000 -0.00037 -0.00037 1.92654 A34 1.93121 0.00006 0.00000 0.00027 0.00027 1.93148 A35 1.93077 0.00002 0.00000 0.00012 0.00012 1.93089 A36 1.89565 -0.00005 0.00000 -0.00023 -0.00023 1.89542 A37 1.89294 -0.00012 0.00000 -0.00055 -0.00055 1.89239 A38 1.88518 0.00016 0.00000 0.00077 0.00077 1.88595 A39 1.98719 0.00005 0.00000 0.00022 0.00022 1.98741 A40 2.13836 0.00008 0.00000 0.00036 0.00036 2.13872 A41 2.15707 -0.00011 0.00000 -0.00051 -0.00051 2.15656 A42 1.93187 -0.00007 0.00000 -0.00034 -0.00034 1.93153 A43 2.10276 0.00001 0.00000 0.00005 0.00005 2.10282 A44 2.24828 0.00006 0.00000 0.00027 0.00027 2.24855 A45 1.99215 0.00006 0.00000 0.00027 0.00027 1.99242 A46 2.08782 -0.00005 0.00000 -0.00026 -0.00026 2.08757 A47 2.20321 -0.00000 0.00000 -0.00002 -0.00002 2.20319 A48 2.11629 -0.00006 0.00000 -0.00030 -0.00030 2.11599 A49 2.09657 -0.00006 0.00000 -0.00030 -0.00030 2.09627 A50 2.07030 0.00013 0.00000 0.00061 0.00061 2.07091 A51 2.11155 -0.00009 0.00000 -0.00042 -0.00042 2.11113 A52 2.09621 0.00013 0.00000 0.00062 0.00062 2.09684 A53 2.07540 -0.00004 0.00000 -0.00021 -0.00021 2.07519 A54 2.09277 -0.00009 0.00000 -0.00043 -0.00043 2.09234 A55 2.10078 -0.00003 0.00000 -0.00015 -0.00015 2.10064 A56 2.08961 0.00012 0.00000 0.00058 0.00058 2.09018 A57 2.09707 -0.00013 0.00000 -0.00064 -0.00064 2.09643 A58 2.09828 -0.00009 0.00000 -0.00042 -0.00042 2.09786 A59 2.08784 0.00022 0.00000 0.00106 0.00106 2.08890 A60 2.09339 -0.00012 0.00000 -0.00057 -0.00057 2.09283 A61 2.08921 0.00013 0.00000 0.00063 0.00063 2.08984 A62 2.10058 -0.00001 0.00000 -0.00007 -0.00007 2.10052 A63 2.11051 -0.00005 0.00000 -0.00026 -0.00026 2.11025 A64 2.07897 0.00012 0.00000 0.00057 0.00057 2.07954 A65 2.09370 -0.00007 0.00000 -0.00031 -0.00031 2.09339 A66 2.10603 -0.00044 0.00000 -0.00208 -0.00208 2.10395 A67 2.13439 0.00061 0.00000 0.00290 0.00290 2.13729 A68 2.04276 -0.00017 0.00000 -0.00082 -0.00082 2.04194 A69 2.09257 -0.00007 0.00000 -0.00034 -0.00034 2.09223 A70 2.08982 -0.00004 0.00000 -0.00018 -0.00018 2.08964 A71 2.10075 0.00011 0.00000 0.00054 0.00054 2.10128 A72 2.06985 0.00000 0.00000 0.00000 0.00000 2.06986 A73 2.07482 0.00000 0.00000 0.00002 0.00002 2.07484 A74 2.13851 -0.00000 0.00000 -0.00002 -0.00002 2.13848 A75 2.06216 0.00009 0.00000 0.00043 0.00043 2.06259 A76 2.10018 0.00000 0.00000 0.00002 0.00002 2.10019 A77 2.12081 -0.00009 0.00000 -0.00044 -0.00044 2.12037 A78 2.08030 0.00001 0.00000 0.00003 0.00003 2.08033 A79 2.12044 -0.00003 0.00000 -0.00016 -0.00016 2.12028 A80 2.08242 0.00003 0.00000 0.00013 0.00013 2.08255 A81 2.07829 0.00026 0.00000 0.00124 0.00124 2.07953 A82 2.05446 -0.00041 0.00000 -0.00195 -0.00195 2.05251 A83 2.15001 0.00015 0.00000 0.00074 0.00074 2.15074 A84 3.14272 -0.00017 0.00000 -0.00081 -0.00081 3.14191 A85 3.14645 -0.00029 0.00000 -0.00139 -0.00139 3.14506 D1 -0.00647 0.00018 0.00000 0.00085 0.00085 -0.00562 D2 -3.11318 -0.00024 0.00000 -0.00115 -0.00115 -3.11433 D3 0.01043 -0.00026 0.00000 -0.00122 -0.00122 0.00921 D4 -3.10847 -0.00013 0.00000 -0.00060 -0.00060 -3.10907 D5 1.17058 0.00047 0.00000 0.00221 0.00221 1.17279 D6 -0.93368 0.00052 0.00000 0.00248 0.00248 -0.93120 D7 -3.02724 0.00038 0.00000 0.00181 0.00181 -3.02544 D8 0.01376 -0.00035 0.00000 -0.00166 -0.00167 0.01209 D9 3.07059 -0.00047 0.00000 -0.00222 -0.00223 3.06836 D10 -0.01768 0.00046 0.00000 0.00217 0.00217 -0.01551 D11 -3.10983 -0.00052 0.00000 -0.00248 -0.00248 -3.11231 D12 -3.06683 0.00056 0.00000 0.00267 0.00266 -3.06416 D13 0.12420 -0.00042 0.00000 -0.00198 -0.00198 0.12222 D14 -1.39477 -0.00001 0.00000 -0.00006 -0.00006 -1.39483 D15 2.75360 0.00011 0.00000 0.00050 0.00050 2.75411 D16 0.71658 0.00002 0.00000 0.00011 0.00011 0.71669 D17 1.64485 -0.00019 0.00000 -0.00089 -0.00089 1.64396 D18 -0.48997 -0.00007 0.00000 -0.00032 -0.00032 -0.49029 D19 -2.52699 -0.00015 0.00000 -0.00071 -0.00071 -2.52770 D20 -0.00613 0.00018 0.00000 0.00085 0.00085 -0.00529 D21 3.13069 0.00005 0.00000 0.00025 0.00025 3.13093 D22 -0.00389 0.00007 0.00000 0.00036 0.00036 -0.00354 D23 -3.14061 0.00020 0.00000 0.00097 0.00097 -3.13964 D24 0.01268 -0.00030 0.00000 -0.00142 -0.00143 0.01125 D25 3.10216 0.00072 0.00000 0.00342 0.00341 3.10557 D26 0.00056 -0.00005 0.00000 -0.00022 -0.00022 0.00034 D27 3.10684 0.00038 0.00000 0.00182 0.00182 3.10866 D28 0.00782 -0.00016 0.00000 -0.00075 -0.00076 0.00706 D29 -3.13784 -0.00017 0.00000 -0.00079 -0.00079 -3.13863 D30 1.14960 0.00015 0.00000 0.00070 0.00070 1.15030 D31 -3.02151 0.00015 0.00000 0.00072 0.00072 -3.02079 D32 -0.89907 0.00020 0.00000 0.00097 0.00097 -0.89809 D33 -3.02677 0.00005 0.00000 0.00022 0.00022 -3.02655 D34 -0.91470 0.00005 0.00000 0.00024 0.00024 -0.91446 D35 1.20775 0.00010 0.00000 0.00049 0.00049 1.20824 D36 -0.94439 0.00005 0.00000 0.00026 0.00026 -0.94413 D37 1.16768 0.00006 0.00000 0.00028 0.00028 1.16796 D38 -2.99306 0.00011 0.00000 0.00053 0.00053 -2.99253 D39 -0.97700 -0.00002 0.00000 -0.00010 -0.00010 -0.97709 D40 1.16276 -0.00006 0.00000 -0.00029 -0.00029 1.16247 D41 -3.06310 -0.00009 0.00000 -0.00040 -0.00040 -3.06351 D42 -3.08816 0.00004 0.00000 0.00020 0.00020 -3.08796 D43 -0.94840 0.00000 0.00000 0.00001 0.00001 -0.94839 D44 1.10892 -0.00002 0.00000 -0.00011 -0.00011 1.10881 D45 1.07629 0.00007 0.00000 0.00035 0.00035 1.07664 D46 -3.06713 0.00003 0.00000 0.00016 0.00016 -3.06698 D47 -1.00982 0.00001 0.00000 0.00004 0.00004 -1.00978 D48 -0.00156 0.00000 0.00000 0.00001 0.00001 -0.00155 D49 -3.13992 0.00040 0.00000 0.00192 0.00192 -3.13800 D50 2.08221 -0.00009 0.00000 -0.00043 -0.00043 2.08178 D51 -1.05616 0.00031 0.00000 0.00149 0.00149 -1.05467 D52 -2.09054 -0.00012 0.00000 -0.00056 -0.00056 -2.09109 D53 1.05429 0.00029 0.00000 0.00136 0.00136 1.05564 D54 1.04703 -0.00013 0.00000 -0.00061 -0.00061 1.04641 D55 -3.13701 -0.00020 0.00000 -0.00097 -0.00097 -3.13798 D56 -1.04845 0.00005 0.00000 0.00025 0.00025 -1.04820 D57 -1.08909 -0.00011 0.00000 -0.00051 -0.00051 -1.08960 D58 1.01006 -0.00018 0.00000 -0.00087 -0.00087 1.00919 D59 3.09863 0.00007 0.00000 0.00035 0.00035 3.09898 D60 3.11832 0.00001 0.00000 0.00007 0.00007 3.11839 D61 -1.06571 -0.00006 0.00000 -0.00029 -0.00029 -1.06601 D62 1.02285 0.00019 0.00000 0.00093 0.00093 1.02378 D63 2.19832 0.00039 0.00000 0.00185 0.00185 2.20017 D64 -0.90497 -0.00008 0.00000 -0.00036 -0.00036 -0.90533 D65 -1.94006 0.00041 0.00000 0.00195 0.00195 -1.93811 D66 1.23984 -0.00005 0.00000 -0.00026 -0.00026 1.23958 D67 0.14587 0.00031 0.00000 0.00149 0.00149 0.14736 D68 -2.95742 -0.00015 0.00000 -0.00072 -0.00072 -2.95814 D69 -0.01257 0.00029 0.00000 0.00138 0.00138 -0.01119 D70 3.13340 0.00030 0.00000 0.00143 0.00143 3.13482 D71 3.10392 0.00015 0.00000 0.00069 0.00069 3.10461 D72 -0.03330 0.00015 0.00000 0.00073 0.00073 -0.03257 D73 3.00298 0.00006 0.00000 0.00028 0.00028 3.00325 D74 -0.13251 -0.00007 0.00000 -0.00031 -0.00031 -0.13282 D75 -0.14321 0.00005 0.00000 0.00023 0.00023 -0.14298 D76 3.00449 -0.00007 0.00000 -0.00035 -0.00035 3.00414 D77 -3.13908 -0.00012 0.00000 -0.00057 -0.00057 -3.13965 D78 -0.00519 -0.00019 0.00000 -0.00088 -0.00088 -0.00607 D79 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D80 3.13039 -0.00006 0.00000 -0.00031 -0.00031 3.13008 D81 3.13612 0.00015 0.00000 0.00073 0.00073 3.13685 D82 -0.00889 0.00008 0.00000 0.00038 0.00038 -0.00851 D83 0.00048 0.00003 0.00000 0.00017 0.00017 0.00064 D84 3.13865 -0.00004 0.00000 -0.00019 -0.00019 3.13847 D85 0.00489 -0.00006 0.00000 -0.00027 -0.00027 0.00462 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.12909 0.00001 0.00000 0.00004 0.00004 -3.12905 D88 0.00511 0.00006 0.00000 0.00031 0.00031 0.00542 D89 3.13709 0.00007 0.00000 0.00035 0.00035 3.13743 D90 -0.00322 0.00007 0.00000 0.00035 0.00035 -0.00287 D91 0.00284 0.00002 0.00000 0.00008 0.00008 0.00292 D92 -3.13748 0.00002 0.00000 0.00009 0.00009 -3.13739 D93 -3.14006 -0.00004 0.00000 -0.00018 -0.00018 -3.14024 D94 0.00288 -0.00002 0.00000 -0.00007 -0.00007 0.00281 D95 0.00025 -0.00004 0.00000 -0.00019 -0.00019 0.00006 D96 -3.13999 -0.00002 0.00000 -0.00008 -0.00008 -3.14007 D97 0.00111 -0.00002 0.00000 -0.00008 -0.00008 0.00103 D98 -3.13704 0.00006 0.00000 0.00028 0.00028 -3.13676 D99 3.14135 -0.00004 0.00000 -0.00019 -0.00019 3.14116 D100 0.00320 0.00004 0.00000 0.00017 0.00017 0.00336 D101 3.13932 0.00038 0.00000 0.00182 0.00182 3.14114 D102 0.00800 0.00009 0.00000 0.00042 0.00042 0.00842 D103 -0.00534 0.00000 0.00000 0.00001 0.00001 -0.00533 D104 -3.13665 -0.00029 0.00000 -0.00139 -0.00139 -3.13804 D105 0.03727 -0.00061 0.00000 -0.00290 -0.00291 0.03436 D106 -3.13650 -0.00040 0.00000 -0.00189 -0.00189 -3.13840 D107 -3.10121 -0.00022 0.00000 -0.00105 -0.00105 -3.10226 D108 0.00821 -0.00001 0.00000 -0.00004 -0.00004 0.00817 D109 3.14132 -0.00002 0.00000 -0.00009 -0.00009 3.14123 D110 -0.00364 0.00005 0.00000 0.00023 0.00022 -0.00341 D111 -0.01061 0.00028 0.00000 0.00131 0.00131 -0.00930 D112 3.12762 0.00034 0.00000 0.00163 0.00162 3.12924 D113 -3.13503 -0.00001 0.00000 -0.00007 -0.00007 -3.13510 D114 -0.00159 0.00006 0.00000 0.00030 0.00030 -0.00129 D115 0.00994 -0.00008 0.00000 -0.00038 -0.00038 0.00955 D116 -3.13981 -0.00000 0.00000 -0.00002 -0.00002 -3.13982 D117 -0.00703 0.00007 0.00000 0.00034 0.00034 -0.00669 D118 3.12612 0.00015 0.00000 0.00069 0.00069 3.12682 D119 -3.14037 -0.00001 0.00000 -0.00004 -0.00004 -3.14041 D120 -0.00722 0.00007 0.00000 0.00032 0.00032 -0.00690 D121 3.10784 0.00019 0.00000 0.00092 0.00092 3.10876 D122 -0.00199 -0.00003 0.00000 -0.00013 -0.00013 -0.00212 D123 -0.02550 0.00012 0.00000 0.00058 0.00058 -0.02492 D124 -3.13533 -0.00010 0.00000 -0.00048 -0.00048 -3.13581 Item Value Threshold Converged? Maximum Force 0.010503 0.000002 NO RMS Force 0.000753 0.000001 NO Maximum Displacement 0.034852 0.000006 NO RMS Displacement 0.004716 0.000004 NO Predicted change in Energy=-1.317829D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.865154 8.179068 6.733617 2 9 0 -1.879889 10.882698 2.958454 3 9 0 2.388237 9.429834 -0.063594 4 8 0 1.174281 8.338638 4.437992 5 7 0 1.095630 11.251018 4.989758 6 7 0 2.347318 11.000135 5.461532 7 7 0 2.323328 12.912942 4.230766 8 7 0 -0.473347 7.275271 6.500831 9 7 0 3.548103 4.000575 12.068771 10 6 0 3.033932 12.027537 4.979127 11 6 0 1.106484 12.381909 4.254374 12 6 0 0.006848 10.323125 5.199433 13 6 0 0.034993 9.134797 4.205085 14 6 0 -1.264241 8.279899 4.382319 15 6 0 -1.240334 7.053857 3.471511 16 6 0 -1.416597 7.865091 5.815301 17 6 0 -2.130691 7.458279 8.102494 18 6 0 -0.855113 7.038760 7.804558 19 6 0 2.808659 4.510984 11.355369 20 6 0 0.078464 6.386584 8.724711 21 6 0 -0.207385 6.276474 10.096457 22 6 0 0.679579 5.661345 10.960776 23 6 0 1.889687 5.140705 10.469202 24 6 0 2.187478 5.246469 9.100768 25 6 0 1.290246 5.861435 8.244635 26 6 0 0.144288 9.648490 2.779091 27 6 0 1.236559 9.302970 1.982627 28 6 0 1.321971 9.779334 0.682587 29 6 0 0.351097 10.597233 0.122400 30 6 0 -0.738435 10.955071 0.907546 31 6 0 -0.820091 10.480785 2.206147 32 1 0 4.090231 12.140625 5.182556 33 1 0 0.211613 12.788203 3.801591 34 1 0 1.049569 7.926469 5.308763 35 1 0 -2.118329 8.909553 4.115670 36 1 0 -2.675518 7.363876 9.030872 37 1 0 -1.131547 6.683232 10.495010 38 1 0 0.450128 5.583796 12.018144 39 1 0 3.120270 4.843803 8.720309 40 1 0 1.517674 5.939413 7.186935 41 1 0 2.008789 8.657197 2.381266 42 1 0 0.453018 10.947854 -0.897948 43 1 0 -1.520971 11.602450 0.528671 44 1 0 -0.927981 10.879634 5.106379 45 1 0 0.081540 9.945440 6.222234 46 1 0 -0.380433 6.422703 3.705772 47 1 0 -2.150530 6.462997 3.596452 48 1 0 -1.172789 7.354451 2.422638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.746812 0.000000 3 F 8.681280 5.427752 0.000000 4 O 4.648913 4.241371 4.788390 0.000000 5 N 5.307140 3.621543 5.524846 2.965230 0.000000 6 N 6.061888 4.914110 5.744087 3.083377 1.360969 7 N 7.456150 4.838151 5.529718 4.720965 2.201205 8 N 2.567446 5.247887 7.478134 2.846179 4.533386 9 N 9.330248 12.642175 13.342280 9.092998 10.425736 10 C 7.258661 5.435017 5.709117 4.166425 2.088087 11 C 6.291616 3.584058 5.385396 4.048006 1.349008 12 C 3.898602 2.982430 5.845378 2.425053 1.445820 13 C 3.964562 2.876807 4.883280 1.409288 2.493803 14 C 2.846347 3.030012 5.867631 2.439865 3.842593 15 C 3.814116 3.915645 5.595423 2.900881 5.037654 16 C 1.743618 4.181168 7.175416 2.972184 4.296197 17 C 1.712540 6.184714 9.539012 5.012629 5.872235 18 C 2.547054 6.269828 8.839931 4.140277 5.428776 19 C 8.185816 11.536438 12.440441 8.072932 9.427806 20 C 3.980244 7.569670 9.582835 4.836040 6.216688 21 C 4.689594 8.658271 10.950232 6.178976 7.247227 22 C 6.064068 9.891943 11.775303 7.068192 8.189663 23 C 6.767182 10.177992 11.383540 6.863969 8.245651 24 C 6.303382 9.275698 10.076030 5.685909 7.358474 25 C 4.992188 7.950254 9.108552 4.543183 6.299182 26 C 5.182106 2.377548 3.628220 2.351287 2.891401 27 C 6.376450 3.627675 2.351485 2.638680 3.585748 28 C 7.530461 4.080306 1.347539 4.024983 4.557281 29 C 7.739508 3.619667 2.355283 4.939961 4.967186 30 C 6.795015 2.348271 3.611861 4.792520 4.485068 31 C 5.475232 1.360394 4.068120 3.680685 3.465795 32 H 8.153349 6.493946 6.145508 4.848942 3.129889 33 H 6.269561 2.952323 5.563811 4.596777 2.134518 34 H 4.173616 4.779640 5.737104 0.971431 3.340136 35 H 2.818688 2.299849 6.168151 3.357248 4.071366 36 H 2.444970 7.063243 10.612216 6.071710 6.757369 37 H 4.403521 8.659977 11.463718 6.689147 7.492182 38 H 6.756682 10.751062 12.826406 8.097670 9.051646 39 H 7.134160 9.729790 9.936021 5.859948 7.685609 40 H 4.942746 7.338907 8.093893 3.664818 5.763580 41 H 6.551861 4.517501 2.591967 2.242321 3.790251 42 H 8.770247 4.507609 2.597231 5.983351 5.930426 43 H 7.213025 2.559436 4.511424 5.761913 5.183764 44 H 3.700487 2.349408 6.310931 3.364953 2.060710 45 H 3.473412 3.921469 6.715530 2.638070 2.062016 46 H 4.292611 4.764284 5.560260 2.573731 5.209607 47 H 3.646559 4.473705 6.542054 3.909039 5.950126 48 H 4.704108 3.638078 4.813468 3.246384 5.188358 6 7 8 9 10 6 N 0.000000 7 N 2.274685 0.000000 8 N 4.786534 6.690136 0.000000 9 N 9.700069 11.931668 7.609051 0.000000 10 C 1.326540 1.359759 6.099231 10.721919 0.000000 11 C 2.214995 1.327879 5.798292 11.716359 2.089474 12 C 2.450477 3.607152 3.348677 9.985135 3.480918 13 C 3.225677 4.417184 2.997782 10.026951 4.238008 14 C 4.648413 5.861630 2.474446 10.027603 5.733695 15 C 5.692498 6.899639 3.132742 10.303618 6.729022 16 C 4.911284 6.479089 1.306736 8.870660 6.150801 17 C 6.290628 8.036288 2.312057 7.741820 7.570130 18 C 5.606944 7.574991 1.378908 6.841227 6.927887 19 C 8.778339 11.026714 6.479150 1.147274 9.859299 20 C 6.089408 8.235794 2.457621 5.377190 7.388135 21 C 7.093801 9.211599 3.741238 4.813878 8.352720 22 C 7.843833 10.028988 4.881096 3.494888 9.047182 23 C 7.721341 9.975660 5.088052 2.570770 8.881367 24 C 6.809865 9.083512 4.237416 3.494653 7.980432 25 C 5.938796 8.179373 2.854828 4.815054 7.191995 26 C 3.725020 4.184760 4.457016 11.392237 4.341665 27 C 4.027025 4.389430 5.239228 11.627077 4.430894 28 C 5.037857 4.838573 6.583727 12.961285 5.142517 29 C 5.714329 5.111836 7.238751 14.016152 5.729849 30 C 5.501153 4.924575 6.700450 13.831571 5.653202 31 C 4.571623 4.460443 5.370276 12.583544 4.993530 32 H 2.101497 2.150424 6.799688 10.675874 1.081638 33 H 3.242504 2.158493 6.176365 12.518021 3.151299 34 H 3.339897 5.258275 2.040676 8.206889 4.567834 35 H 5.111152 5.980693 3.326535 10.929699 6.083845 36 H 7.154821 8.878154 3.355371 7.698966 8.412146 37 H 7.488261 9.486106 4.091113 5.618941 8.737149 38 H 8.713508 10.856727 5.844197 3.479454 9.886638 39 H 7.008388 9.268340 4.873623 3.479407 8.099996 40 H 5.410751 7.616963 2.493877 5.631523 6.651218 41 H 3.884842 4.650909 5.004151 10.858239 4.377098 42 H 6.635819 5.802011 8.311916 15.032633 6.508981 43 H 6.297584 5.495592 7.449073 14.719305 6.382350 44 H 3.296702 3.933453 3.891352 10.762513 4.126818 45 H 2.612432 4.218724 2.741408 9.029976 3.820610 46 H 5.610365 7.050471 2.923673 9.551956 6.685318 47 H 6.655432 7.875249 3.450819 10.503244 7.730105 48 H 5.909064 6.810945 4.138495 11.250919 6.787478 11 12 13 14 15 11 C 0.000000 12 C 2.518120 0.000000 13 C 3.419687 1.549724 0.000000 14 C 4.739535 2.541282 1.565335 0.000000 15 C 5.874399 3.902472 2.548509 1.527522 0.000000 16 C 5.404080 2.906445 2.512382 1.499572 2.486468 17 C 7.037718 4.604800 4.763476 3.907108 4.733107 18 C 6.708272 4.279802 4.259328 3.663268 4.350164 19 C 10.736526 8.917773 8.955414 8.911603 9.220400 20 C 7.548819 5.284796 5.289762 4.923806 5.457160 21 C 8.551756 6.356266 6.552635 6.146709 6.749906 22 C 9.503897 7.441628 7.623629 7.342435 7.855841 23 C 9.574578 7.627124 7.657143 7.540023 7.900941 24 C 8.693135 6.763726 6.612110 6.586336 6.834112 25 C 7.646733 5.552210 5.348694 5.224160 5.532487 26 C 3.251747 2.516362 1.519633 2.535220 3.021381 27 C 3.828527 3.591761 2.532066 3.613751 3.662005 28 C 4.424646 4.735732 3.805224 4.756555 4.666018 29 C 4.563867 5.096068 4.348212 5.111385 5.128811 30 C 4.079319 4.401715 3.845172 4.416680 4.695241 31 C 3.394289 3.109413 2.557069 3.126802 3.677170 32 H 3.134084 4.469631 5.141537 6.649508 7.564245 33 H 1.082073 2.841215 3.679860 4.779141 5.924510 34 H 4.578856 2.615947 1.925494 2.517326 3.062777 35 H 4.740877 2.772924 2.166916 1.094089 2.151609 36 H 7.892981 5.534634 5.811305 4.943667 5.749988 37 H 8.742383 6.525941 6.850851 6.319173 7.034113 38 H 10.340275 8.315802 8.592197 8.277310 8.835366 39 H 8.990159 7.218929 6.951174 7.060372 7.172802 40 H 7.090469 5.044769 4.615220 4.591601 4.759514 41 H 4.265697 3.837336 2.729521 3.854775 3.783666 42 H 5.387945 6.145520 5.431654 6.160210 6.092850 43 H 4.625142 5.078083 4.693224 5.094689 5.424828 44 H 2.668669 1.091910 2.187260 2.719551 4.172161 45 H 3.295356 1.092862 2.174443 2.823197 4.204174 46 H 6.166362 4.194557 2.788790 2.165182 1.092092 47 H 6.787822 4.703660 3.505062 2.168923 1.092329 48 H 5.815984 4.232630 2.793829 2.169139 1.093184 16 17 18 19 20 16 C 0.000000 17 C 2.430366 0.000000 18 C 2.226035 1.375450 0.000000 19 C 7.732734 6.607944 5.693956 0.000000 20 C 3.589687 2.532993 1.464097 4.229917 0.000000 21 C 4.723790 3.011920 2.500686 3.714611 1.405533 22 C 5.977152 4.392762 3.770180 2.451942 2.426375 23 C 6.325550 5.209213 4.270464 1.423499 2.806420 24 C 5.535416 4.953306 3.761625 2.451536 2.426771 25 C 4.152504 3.777952 2.486428 3.715638 1.405229 26 C 3.851681 6.189602 5.750201 10.346274 6.781944 27 C 4.878127 7.224544 6.587611 10.643445 7.436544 28 C 6.124446 8.506656 7.935548 11.994750 8.816622 29 C 6.557321 8.927161 8.551796 13.010059 9.581421 30 C 5.839002 8.119926 7.932205 12.777525 9.091010 31 C 4.497073 6.754267 6.571983 11.511499 7.749939 32 H 7.000408 8.315664 7.573661 9.897347 7.858124 33 H 5.562655 7.238249 7.086448 11.502894 8.076853 34 H 2.518396 4.258895 3.262642 7.163894 3.870786 35 H 2.114728 4.242772 4.324751 9.799788 5.695132 36 H 3.489412 1.080571 2.218878 6.604428 2.938239 37 H 4.835051 2.706127 2.727883 4.580841 2.164737 38 H 6.867622 5.050409 4.644877 2.674484 3.410177 39 H 6.176602 5.898286 4.632505 2.674212 3.410686 40 H 3.768231 4.056572 2.687032 4.591611 2.153147 41 H 4.914600 7.162761 6.342977 9.917933 7.008646 42 H 7.620145 9.993030 9.629426 14.040161 10.655564 43 H 6.475122 8.654982 8.614474 13.647416 9.845736 44 H 3.135090 4.704136 4.694443 9.673266 5.856002 45 H 2.595739 3.822998 3.439456 7.957359 4.350615 46 H 2.757577 4.844274 4.171918 8.505370 5.040004 47 H 2.725402 4.614693 4.440469 9.413007 5.592253 48 H 3.439528 5.760999 5.400522 10.184837 6.497578 21 22 23 24 25 21 C 0.000000 22 C 1.382799 0.000000 23 C 2.413839 1.406085 0.000000 24 C 2.790640 2.430126 1.404449 0.000000 25 C 2.417520 2.791124 2.414018 1.384259 0.000000 26 C 8.064615 9.117227 9.083191 7.969693 6.747382 27 C 8.779458 9.704576 9.474860 8.247871 7.145612 28 C 10.160212 11.091062 10.845138 9.600091 8.516778 29 C 10.884056 11.913911 11.798189 10.611977 9.448834 30 C 10.325084 11.449966 11.495179 10.405671 9.159341 31 C 8.961508 10.105420 10.204775 9.164024 7.890199 32 H 8.775203 9.327456 9.043777 8.154891 7.526252 33 H 9.066615 10.112617 10.283832 9.426721 8.299650 34 H 5.217703 6.100240 5.924222 4.780851 3.597448 35 H 6.808423 8.076794 8.404509 7.537198 6.160986 36 H 2.899930 4.228452 5.277535 5.304434 4.313094 37 H 1.085529 2.131048 3.392331 3.876097 3.406555 38 H 2.145928 1.084753 2.160528 3.412222 3.875856 39 H 3.875515 3.412483 2.158961 1.084892 2.147285 40 H 3.399229 3.875770 3.398471 2.142793 1.084681 41 H 8.372779 9.184220 8.820125 7.537685 6.535417 42 H 11.963899 12.985678 12.845198 11.639952 10.495686 43 H 11.028783 12.205243 12.336973 11.297430 10.019894 44 H 6.827095 8.005545 8.344725 7.575868 6.320720 45 H 5.343631 6.415987 6.662703 5.899259 4.714888 46 H 6.394700 7.371456 7.248514 6.089637 4.869031 47 H 6.786801 7.930033 8.081244 7.113069 5.814328 48 H 7.809067 8.899307 8.889692 7.767393 6.495481 26 27 28 29 30 26 C 0.000000 27 C 1.395276 0.000000 28 C 2.408192 1.387200 0.000000 29 C 2.828584 2.433024 1.387575 0.000000 30 C 2.447250 2.790312 2.382905 1.389813 0.000000 31 C 1.396784 2.380550 2.720607 2.393166 1.384911 32 H 5.249556 5.141524 5.786940 6.478299 6.557229 33 H 3.302701 4.062757 4.473743 4.284419 3.555060 34 H 3.191258 3.604567 4.990874 5.875304 5.633835 35 H 2.729818 3.994987 4.937433 4.989241 4.047260 36 H 7.228799 8.291091 9.565993 9.948662 9.090512 37 H 8.363966 9.215835 10.577772 11.185199 10.503457 38 H 10.098286 10.731371 12.118478 12.909418 12.397930 39 H 8.199973 8.296318 9.601996 10.709543 10.643142 40 H 5.922207 6.203012 7.555782 8.541888 8.347310 41 H 2.148788 1.082716 2.148586 3.407956 3.872895 42 H 3.912068 3.408416 2.149095 1.083713 2.163197 43 H 3.414006 3.873702 3.380793 2.163366 1.083978 44 H 2.842841 4.114478 5.083589 5.153235 4.203785 45 H 3.456494 4.440845 5.679256 6.140478 5.471528 46 H 3.397024 3.725564 4.827504 5.549990 5.338595 47 H 4.010191 4.705555 5.616668 5.951392 5.422449 48 H 2.669151 3.129743 3.889944 4.257811 3.930475 31 32 33 34 35 31 C 0.000000 32 H 5.977067 0.000000 33 H 2.988985 4.167745 0.000000 34 H 4.432424 5.198140 5.158507 0.000000 35 H 2.792932 7.079850 4.535548 3.524982 0.000000 36 H 7.728817 9.132482 8.068720 5.295930 5.182547 37 H 9.122700 9.234299 9.158418 5.761950 6.828340 38 H 11.039440 10.147296 10.930330 7.131847 8.950236 39 H 9.472926 8.167015 9.786091 5.042746 8.073162 40 H 7.134245 7.006469 7.750631 2.773995 5.610251 41 H 3.370267 4.930912 4.723598 3.166118 4.483853 42 H 3.387384 7.185023 5.052804 6.928774 5.991900 43 H 2.136186 7.309847 3.888427 6.555135 4.524941 44 H 2.929516 5.174780 2.577553 3.559894 2.505923 45 H 4.150721 4.687149 3.736005 2.418212 3.217156 46 H 4.348586 7.406913 6.393691 2.622175 3.061490 47 H 4.454844 8.584770 6.755000 3.913361 2.501252 48 H 3.153605 7.630464 5.774403 3.687247 2.485708 36 37 38 39 40 36 H 0.000000 37 H 2.234015 0.000000 38 H 4.675697 2.455686 0.000000 39 H 6.327589 4.960949 4.307315 0.000000 40 H 4.797089 4.302906 4.960514 2.473845 0.000000 41 H 8.236059 8.921383 10.234482 7.480697 5.542742 42 H 11.009728 12.267736 13.985656 11.699767 9.569917 43 H 9.570053 11.121073 13.119353 11.589796 9.253963 44 H 5.551225 6.832904 8.815758 8.116655 5.892006 45 H 4.706834 5.510916 7.263083 6.442124 4.363643 46 H 5.874514 6.835628 8.395781 6.316125 3.994356 47 H 5.533545 6.976886 8.857839 7.527087 5.159596 48 H 6.776949 8.100335 9.891552 8.024610 5.651500 41 42 43 44 45 41 H 0.000000 42 H 4.291944 0.000000 43 H 4.956393 2.521977 0.000000 44 H 4.581493 6.161473 4.672206 0.000000 45 H 4.486300 7.199988 6.142506 1.771154 0.000000 46 H 3.529257 6.508907 6.182602 4.703801 4.353812 47 H 4.857069 6.862364 6.018438 4.825058 4.899416 48 H 3.438211 5.155782 4.664101 4.437263 4.766916 46 47 48 46 H 0.000000 47 H 1.773927 0.000000 48 H 1.772686 1.768758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2407333 0.0701671 0.0649025 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5456976803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000042 0.000783 -0.001127 Rot= 1.000000 -0.000013 0.000031 0.000005 Ang= -0.00 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 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3425 3353. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2433 1671. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28368908 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000308265 -0.000549008 -0.000270581 2 9 -0.000333435 -0.000445169 0.000256035 3 9 -0.000445638 0.000061002 0.000227048 4 8 0.000495747 0.001416886 -0.000525086 5 7 0.002863753 0.000755219 0.000335907 6 7 -0.001088251 -0.001577442 0.000959438 7 7 -0.004008370 -0.001206461 -0.000710045 8 7 0.000229384 0.000061385 0.000222740 9 7 0.034423526 -0.023634222 0.033218279 10 6 -0.003420202 -0.000257447 -0.001409264 11 6 0.004824943 0.002756345 0.001597297 12 6 0.000629872 -0.000236662 -0.000076517 13 6 0.000353632 0.000163444 -0.000172200 14 6 0.000198419 -0.000191705 -0.000219599 15 6 -0.000605367 0.000090751 -0.000150259 16 6 0.000060709 0.001129008 0.000263068 17 6 0.000029525 -0.000096787 0.000041046 18 6 0.000065352 -0.000494344 0.000167980 19 6 -0.033676811 0.022948668 -0.032469095 20 6 0.000870778 -0.000318211 0.000479994 21 6 -0.000119802 -0.000023112 -0.001739046 22 6 0.001984236 -0.000770822 -0.000490815 23 6 -0.001680106 0.001141408 -0.001367708 24 6 -0.000252709 -0.000266284 0.001937697 25 6 -0.001656155 0.000879367 0.000182604 26 6 -0.001768308 -0.000712981 -0.000767218 27 6 0.000070267 -0.000368773 -0.000955800 28 6 -0.000160352 0.000137215 -0.000144817 29 6 0.001353557 -0.000442786 -0.000132980 30 6 -0.000271721 0.000294979 0.000376011 31 6 0.001209669 0.000289687 0.001013997 32 1 -0.000312199 -0.000016581 0.000026127 33 1 0.000450311 -0.000250463 -0.000786461 34 1 -0.000448164 -0.001161448 0.000864683 35 1 -0.000152812 0.000209535 0.000020347 36 1 0.000128577 0.000218476 0.000008421 37 1 0.000010823 0.000198138 -0.000064245 38 1 0.000085817 -0.000060658 0.000007280 39 1 0.000009469 -0.000002650 0.000082680 40 1 -0.000132551 0.000037931 0.000043653 41 1 0.000126143 0.000434609 0.000044853 42 1 0.000066588 -0.000024341 -0.000028962 43 1 -0.000083641 -0.000076207 0.000011788 44 1 -0.000150976 0.000105579 -0.000025557 45 1 0.000160552 -0.000048676 -0.000036372 46 1 0.000066787 0.000056034 -0.000085745 47 1 0.000094361 -0.000144937 0.000206507 48 1 0.000213034 -0.000007488 0.000032894 ------------------------------------------------------------------- Cartesian Forces: Max 0.034423526 RMS 0.006282558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053356288 RMS 0.003360512 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 ITU= -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00335467 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29496 -0.00003 0.00000 -0.00003 -0.00003 3.29493 R2 3.23623 0.00013 0.00000 0.00012 0.00012 3.23635 R3 2.57077 0.00027 0.00000 0.00025 0.00025 2.57102 R4 2.54648 -0.00049 0.00000 -0.00046 -0.00046 2.54602 R5 2.66317 -0.00005 0.00000 -0.00005 -0.00005 2.66312 R6 1.83574 0.00133 0.00000 0.00124 0.00124 1.83698 R7 2.57186 -0.00282 0.00000 -0.00264 -0.00264 2.56922 R8 2.54926 0.00057 0.00000 0.00053 0.00054 2.54979 R9 2.73220 -0.00039 0.00000 -0.00037 -0.00037 2.73184 R10 2.50680 -0.00036 0.00000 -0.00033 -0.00033 2.50646 R11 2.56957 -0.00051 0.00000 -0.00048 -0.00048 2.56910 R12 2.50933 -0.00588 0.00000 -0.00551 -0.00551 2.50381 R13 2.46937 0.00030 0.00000 0.00028 0.00028 2.46965 R14 2.60576 0.00000 0.00000 0.00000 0.00000 2.60576 R15 2.16803 0.05336 0.00000 0.05000 0.05000 2.21803 R16 2.04400 -0.00030 0.00000 -0.00028 -0.00028 2.04372 R17 2.04482 -0.00014 0.00000 -0.00013 -0.00013 2.04469 R18 2.92855 -0.00006 0.00000 -0.00005 -0.00005 2.92850 R19 2.06341 0.00019 0.00000 0.00017 0.00017 2.06358 R20 2.06521 -0.00001 0.00000 -0.00001 -0.00001 2.06520 R21 2.95805 -0.00011 0.00000 -0.00010 -0.00010 2.95795 R22 2.87169 -0.00021 0.00000 -0.00020 -0.00020 2.87149 R23 2.88660 0.00000 0.00000 0.00000 0.00000 2.88660 R24 2.83378 0.00013 0.00000 0.00012 0.00012 2.83390 R25 2.06753 0.00023 0.00000 0.00022 0.00022 2.06775 R26 2.06375 0.00000 0.00000 0.00000 0.00000 2.06376 R27 2.06420 0.00002 0.00000 0.00002 0.00002 2.06422 R28 2.06582 -0.00002 0.00000 -0.00002 -0.00002 2.06580 R29 2.59922 -0.00001 0.00000 -0.00001 -0.00001 2.59921 R30 2.04198 -0.00008 0.00000 -0.00007 -0.00007 2.04191 R31 2.76674 -0.00027 0.00000 -0.00025 -0.00025 2.76649 R32 2.69002 0.00125 0.00000 0.00117 0.00117 2.69119 R33 2.65607 -0.00144 0.00000 -0.00135 -0.00135 2.65472 R34 2.65550 -0.00171 0.00000 -0.00160 -0.00160 2.65389 R35 2.61311 0.00072 0.00000 0.00068 0.00068 2.61379 R36 2.05135 0.00004 0.00000 0.00004 0.00004 2.05139 R37 2.65711 -0.00183 0.00000 -0.00172 -0.00172 2.65540 R38 2.04989 -0.00001 0.00000 -0.00001 -0.00001 2.04988 R39 2.65402 -0.00158 0.00000 -0.00149 -0.00149 2.65254 R40 2.61587 0.00070 0.00000 0.00066 0.00066 2.61653 R41 2.05015 -0.00002 0.00000 -0.00002 -0.00002 2.05013 R42 2.04975 -0.00007 0.00000 -0.00006 -0.00006 2.04969 R43 2.63669 0.00051 0.00000 0.00048 0.00048 2.63717 R44 2.63954 -0.00135 0.00000 -0.00127 -0.00127 2.63827 R45 2.62143 -0.00048 0.00000 -0.00045 -0.00045 2.62098 R46 2.04604 -0.00015 0.00000 -0.00014 -0.00014 2.04590 R47 2.62214 -0.00085 0.00000 -0.00080 -0.00080 2.62134 R48 2.62637 0.00090 0.00000 0.00085 0.00085 2.62721 R49 2.04792 0.00003 0.00000 0.00002 0.00002 2.04795 R50 2.61710 0.00020 0.00000 0.00019 0.00019 2.61729 R51 2.04842 0.00001 0.00000 0.00001 0.00001 2.04843 A1 1.55969 -0.00001 0.00000 -0.00001 -0.00001 1.55968 A2 1.85882 0.00012 0.00000 0.00011 0.00011 1.85892 A3 1.91357 0.00121 0.00000 0.00113 0.00113 1.91471 A4 2.12235 -0.00097 0.00000 -0.00091 -0.00091 2.12144 A5 2.24353 -0.00025 0.00000 -0.00024 -0.00024 2.24329 A6 1.77951 -0.00285 0.00000 -0.00267 -0.00267 1.77684 A7 1.78105 -0.00115 0.00000 -0.00108 -0.00108 1.77997 A8 1.95366 0.00003 0.00000 0.00003 0.00003 1.95369 A9 2.01968 0.00212 0.00000 0.00198 0.00198 2.02167 A10 2.11537 -0.00109 0.00000 -0.00102 -0.00102 2.11435 A11 2.14812 -0.00103 0.00000 -0.00096 -0.00096 2.14716 A12 1.93084 0.00069 0.00000 0.00064 0.00064 1.93148 A13 2.13675 0.00001 0.00000 0.00001 0.00001 2.13676 A14 2.21461 -0.00066 0.00000 -0.00062 -0.00062 2.21399 A15 1.96642 -0.00005 0.00000 -0.00005 -0.00005 1.96638 A16 1.88102 -0.00008 0.00000 -0.00007 -0.00007 1.88094 A17 1.88184 0.00008 0.00000 0.00007 0.00007 1.88191 A18 1.93016 -0.00001 0.00000 -0.00001 -0.00001 1.93015 A19 1.91161 0.00002 0.00000 0.00002 0.00002 1.91163 A20 1.89063 0.00005 0.00000 0.00005 0.00005 1.89068 A21 1.91967 -0.00004 0.00000 -0.00003 -0.00003 1.91963 A22 1.92169 0.00011 0.00000 0.00010 0.00010 1.92179 A23 1.86284 0.00011 0.00000 0.00011 0.00011 1.86295 A24 1.90822 -0.00005 0.00000 -0.00005 -0.00005 1.90817 A25 1.92217 -0.00010 0.00000 -0.00009 -0.00009 1.92208 A26 1.92897 -0.00003 0.00000 -0.00003 -0.00003 1.92894 A27 1.93676 0.00000 0.00000 0.00000 0.00000 1.93676 A28 1.92154 0.00007 0.00000 0.00007 0.00007 1.92161 A29 1.88182 0.00003 0.00000 0.00003 0.00003 1.88184 A30 1.92768 -0.00006 0.00000 -0.00006 -0.00006 1.92762 A31 1.90585 0.00001 0.00000 0.00001 0.00001 1.90586 A32 1.88891 -0.00005 0.00000 -0.00004 -0.00004 1.88887 A33 1.92654 -0.00005 0.00000 -0.00005 -0.00005 1.92649 A34 1.93148 0.00003 0.00000 0.00003 0.00003 1.93151 A35 1.93089 0.00002 0.00000 0.00002 0.00002 1.93091 A36 1.89542 -0.00004 0.00000 -0.00003 -0.00003 1.89539 A37 1.89239 -0.00009 0.00000 -0.00009 -0.00009 1.89230 A38 1.88595 0.00014 0.00000 0.00013 0.00013 1.88608 A39 1.98741 -0.00004 0.00000 -0.00004 -0.00004 1.98737 A40 2.13872 0.00003 0.00000 0.00003 0.00003 2.13875 A41 2.15656 0.00002 0.00000 0.00002 0.00002 2.15658 A42 1.93153 0.00008 0.00000 0.00008 0.00008 1.93161 A43 2.10282 -0.00004 0.00000 -0.00004 -0.00004 2.10278 A44 2.24855 -0.00005 0.00000 -0.00004 -0.00004 2.24851 A45 1.99242 -0.00006 0.00000 -0.00005 -0.00005 1.99237 A46 2.08757 0.00003 0.00000 0.00003 0.00003 2.08760 A47 2.20319 0.00002 0.00000 0.00002 0.00002 2.20321 A48 2.11599 0.00014 0.00000 0.00013 0.00013 2.11613 A49 2.09627 0.00008 0.00000 0.00007 0.00007 2.09634 A50 2.07091 -0.00022 0.00000 -0.00021 -0.00021 2.07070 A51 2.11113 0.00006 0.00000 0.00006 0.00006 2.11119 A52 2.09684 -0.00015 0.00000 -0.00014 -0.00014 2.09669 A53 2.07519 0.00009 0.00000 0.00008 0.00008 2.07527 A54 2.09234 0.00018 0.00000 0.00016 0.00016 2.09251 A55 2.10064 0.00002 0.00000 0.00002 0.00002 2.10065 A56 2.09018 -0.00019 0.00000 -0.00018 -0.00018 2.09000 A57 2.09643 0.00011 0.00000 0.00010 0.00010 2.09652 A58 2.09786 0.00017 0.00000 0.00016 0.00016 2.09801 A59 2.08890 -0.00028 0.00000 -0.00026 -0.00026 2.08865 A60 2.09283 0.00022 0.00000 0.00021 0.00021 2.09303 A61 2.08984 -0.00019 0.00000 -0.00018 -0.00018 2.08966 A62 2.10052 -0.00003 0.00000 -0.00003 -0.00003 2.10049 A63 2.11025 0.00003 0.00000 0.00003 0.00003 2.11028 A64 2.07954 -0.00015 0.00000 -0.00014 -0.00014 2.07940 A65 2.09339 0.00011 0.00000 0.00011 0.00011 2.09349 A66 2.10395 0.00052 0.00000 0.00049 0.00049 2.10443 A67 2.13729 -0.00071 0.00000 -0.00067 -0.00067 2.13663 A68 2.04194 0.00019 0.00000 0.00018 0.00018 2.04212 A69 2.09223 0.00012 0.00000 0.00011 0.00011 2.09234 A70 2.08964 -0.00001 0.00000 -0.00001 -0.00001 2.08962 A71 2.10128 -0.00010 0.00000 -0.00010 -0.00010 2.10119 A72 2.06986 0.00003 0.00000 0.00003 0.00003 2.06989 A73 2.07484 -0.00001 0.00000 -0.00001 -0.00001 2.07483 A74 2.13848 -0.00002 0.00000 -0.00002 -0.00002 2.13846 A75 2.06259 -0.00011 0.00000 -0.00010 -0.00010 2.06249 A76 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0.00706 -0.00012 0.00000 -0.00011 -0.00011 0.00695 D29 -3.13863 -0.00014 0.00000 -0.00013 -0.00013 -3.13876 D30 1.15030 0.00016 0.00000 0.00015 0.00015 1.15045 D31 -3.02079 0.00024 0.00000 0.00022 0.00022 -3.02057 D32 -0.89809 0.00010 0.00000 0.00010 0.00010 -0.89800 D33 -3.02655 0.00002 0.00000 0.00002 0.00002 -3.02653 D34 -0.91446 0.00009 0.00000 0.00009 0.00009 -0.91437 D35 1.20824 -0.00004 0.00000 -0.00004 -0.00004 1.20820 D36 -0.94413 0.00009 0.00000 0.00008 0.00008 -0.94405 D37 1.16796 0.00016 0.00000 0.00015 0.00015 1.16812 D38 -2.99253 0.00003 0.00000 0.00002 0.00002 -2.99250 D39 -0.97709 -0.00005 0.00000 -0.00004 -0.00004 -0.97714 D40 1.16247 -0.00008 0.00000 -0.00007 -0.00007 1.16240 D41 -3.06351 -0.00008 0.00000 -0.00007 -0.00007 -3.06358 D42 -3.08796 -0.00004 0.00000 -0.00003 -0.00003 -3.08799 D43 -0.94839 -0.00006 0.00000 -0.00006 -0.00006 -0.94845 D44 1.10881 -0.00006 0.00000 -0.00006 -0.00006 1.10875 D45 1.07664 0.00014 0.00000 0.00013 0.00013 1.07677 D46 -3.06698 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-0.00006 -0.00006 -0.90539 D65 -1.93811 0.00037 0.00000 0.00035 0.00035 -1.93776 D66 1.23958 -0.00005 0.00000 -0.00005 -0.00005 1.23953 D67 0.14736 0.00031 0.00000 0.00029 0.00029 0.14765 D68 -2.95814 -0.00011 0.00000 -0.00010 -0.00010 -2.95825 D69 -0.01119 0.00023 0.00000 0.00021 0.00021 -0.01098 D70 3.13482 0.00024 0.00000 0.00023 0.00023 3.13505 D71 3.10461 0.00013 0.00000 0.00012 0.00012 3.10473 D72 -0.03257 0.00015 0.00000 0.00014 0.00014 -0.03243 D73 3.00325 0.00006 0.00000 0.00006 0.00006 3.00331 D74 -0.13282 -0.00005 0.00000 -0.00005 -0.00005 -0.13287 D75 -0.14298 0.00004 0.00000 0.00004 0.00004 -0.14294 D76 3.00414 -0.00007 0.00000 -0.00007 -0.00007 3.00407 D77 -3.13965 -0.00011 0.00000 -0.00011 -0.00011 -3.13975 D78 -0.00607 -0.00017 0.00000 -0.00016 -0.00016 -0.00623 D79 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D80 3.13008 -0.00006 0.00000 -0.00005 -0.00005 3.13003 D81 3.13685 0.00015 0.00000 0.00014 0.00014 3.13699 D82 -0.00851 0.00008 0.00000 0.00008 0.00008 -0.00843 D83 0.00064 0.00003 0.00000 0.00003 0.00003 0.00067 D84 3.13847 -0.00003 0.00000 -0.00003 -0.00003 3.13844 D85 0.00462 -0.00005 0.00000 -0.00004 -0.00004 0.00458 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.12905 0.00001 0.00000 0.00001 0.00001 -3.12904 D88 0.00542 0.00006 0.00000 0.00005 0.00005 0.00547 D89 3.13743 0.00007 0.00000 0.00006 0.00006 3.13750 D90 -0.00287 0.00007 0.00000 0.00006 0.00006 -0.00281 D91 0.00292 0.00002 0.00000 0.00002 0.00002 0.00294 D92 -3.13739 0.00002 0.00000 0.00002 0.00002 -3.13737 D93 -3.14024 -0.00003 0.00000 -0.00003 -0.00003 -3.14028 D94 0.00281 -0.00002 0.00000 -0.00001 -0.00001 0.00279 D95 0.00006 -0.00003 0.00000 -0.00003 -0.00003 0.00003 D96 -3.14007 -0.00002 0.00000 -0.00001 -0.00001 -3.14009 D97 0.00103 -0.00001 0.00000 -0.00001 -0.00001 0.00102 D98 -3.13676 0.00005 0.00000 0.00005 0.00005 -3.13672 D99 3.14116 -0.00003 0.00000 -0.00003 -0.00003 3.14113 D100 0.00336 0.00003 0.00000 0.00003 0.00003 0.00339 D101 3.14114 0.00035 0.00000 0.00033 0.00033 3.14147 D102 0.00842 0.00009 0.00000 0.00008 0.00008 0.00851 D103 -0.00533 -0.00001 0.00000 -0.00001 -0.00001 -0.00534 D104 -3.13804 -0.00027 0.00000 -0.00025 -0.00025 -3.13830 D105 0.03436 -0.00056 0.00000 -0.00053 -0.00053 0.03383 D106 -3.13840 -0.00037 0.00000 -0.00035 -0.00035 -3.13875 D107 -3.10226 -0.00020 0.00000 -0.00019 -0.00019 -3.10245 D108 0.00817 -0.00001 0.00000 -0.00001 -0.00001 0.00816 D109 3.14123 -0.00001 0.00000 -0.00001 -0.00001 3.14122 D110 -0.00341 0.00005 0.00000 0.00004 0.00004 -0.00337 D111 -0.00930 0.00026 0.00000 0.00024 0.00024 -0.00906 D112 3.12924 0.00032 0.00000 0.00030 0.00030 3.12954 D113 -3.13510 -0.00002 0.00000 -0.00002 -0.00002 -3.13511 D114 -0.00129 0.00005 0.00000 0.00005 0.00005 -0.00124 D115 0.00955 -0.00008 0.00000 -0.00007 -0.00007 0.00948 D116 -3.13982 -0.00001 0.00000 -0.00001 -0.00001 -3.13984 D117 -0.00669 0.00006 0.00000 0.00006 0.00006 -0.00664 D118 3.12682 0.00012 0.00000 0.00012 0.00012 3.12693 D119 -3.14041 -0.00001 0.00000 -0.00001 -0.00001 -3.14042 D120 -0.00690 0.00006 0.00000 0.00005 0.00005 -0.00684 D121 3.10876 0.00015 0.00000 0.00015 0.00015 3.10891 D122 -0.00212 -0.00002 0.00000 -0.00002 -0.00002 -0.00214 D123 -0.02492 0.00009 0.00000 0.00008 0.00008 -0.02484 D124 -3.13581 -0.00008 0.00000 -0.00008 -0.00008 -3.13588 Item Value Threshold Converged? Maximum Force 0.053356 0.000002 NO RMS Force 0.003361 0.000001 NO Maximum Displacement 0.032379 0.000006 NO RMS Displacement 0.003355 0.000004 NO Predicted change in Energy=-1.972575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.865189 8.179807 6.733109 2 9 0 -1.878953 10.882007 2.960164 3 9 0 2.388064 9.430831 -0.064411 4 8 0 1.174680 8.339010 4.437838 5 7 0 1.095982 11.251383 4.988821 6 7 0 2.346025 10.999810 5.460562 7 7 0 2.320402 12.912664 4.227957 8 7 0 -0.473290 7.275909 6.500871 9 7 0 3.563278 3.987337 12.085906 10 6 0 3.030665 12.027514 4.976485 11 6 0 1.106512 12.382216 4.252822 12 6 0 0.007362 10.323668 5.198781 13 6 0 0.035468 9.135163 4.204686 14 6 0 -1.263865 8.280531 4.382007 15 6 0 -1.240099 7.054309 3.471435 16 6 0 -1.416441 7.865922 5.815090 17 6 0 -2.130937 7.458970 8.102152 18 6 0 -0.855362 7.039270 7.804487 19 6 0 2.807080 4.509744 11.355902 20 6 0 0.077801 6.386854 8.724679 21 6 0 -0.208105 6.276510 10.095663 22 6 0 0.678786 5.660810 10.960224 23 6 0 1.888111 5.140215 10.469271 24 6 0 2.185904 5.246248 9.101664 25 6 0 1.288862 5.861786 8.245180 26 6 0 0.144785 9.648665 2.778736 27 6 0 1.237009 9.303350 1.981672 28 6 0 1.322178 9.780063 0.681998 29 6 0 0.351557 10.598014 0.122499 30 6 0 -0.738090 10.955662 0.908363 31 6 0 -0.819396 10.480820 2.206890 32 1 0 4.086887 12.141214 5.179178 33 1 0 0.211611 12.787978 3.799785 34 1 0 1.049720 7.926404 5.309100 35 1 0 -2.117950 8.910320 4.115192 36 1 0 -2.675921 7.364617 9.030399 37 1 0 -1.132261 6.683475 10.494076 38 1 0 0.449140 5.583060 12.017532 39 1 0 3.118671 4.843398 8.721368 40 1 0 1.516489 5.939924 7.187571 41 1 0 2.009387 8.657623 2.379895 42 1 0 0.453298 10.948983 -0.897762 43 1 0 -1.520782 11.603162 0.530003 44 1 0 -0.927512 10.880256 5.105567 45 1 0 0.082058 9.946206 6.221660 46 1 0 -0.380262 6.423128 3.705867 47 1 0 -2.150343 6.463529 3.596507 48 1 0 -1.172372 7.354668 2.422518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.744435 0.000000 3 F 8.681475 5.427835 0.000000 4 O 4.649103 4.239697 4.789010 0.000000 5 N 5.307353 3.619685 5.524404 2.965079 0.000000 6 N 6.060407 4.910835 5.743586 3.081861 1.359572 7 N 7.454265 4.833782 5.527401 4.719644 2.199539 8 N 2.567517 5.245611 7.478902 2.846418 4.533575 9 N 9.357052 12.666235 13.365738 9.117861 10.450958 10 C 7.256147 5.429741 5.706691 4.164118 2.084594 11 C 6.291779 3.582540 5.384380 4.048011 1.349292 12 C 3.898956 2.980156 5.845176 2.424981 1.445625 13 C 3.964775 2.874945 4.883371 1.409264 2.493581 14 C 2.846413 3.027812 5.867743 2.439886 3.842273 15 C 3.813946 3.914180 5.595859 2.900957 5.037377 16 C 1.743604 4.178670 7.175773 2.972296 4.296084 17 C 1.712603 6.182291 9.539516 5.012861 5.872668 18 C 2.547171 6.267522 8.840754 4.140619 5.429329 19 C 8.186221 11.534863 12.442517 8.073885 9.429596 20 C 3.980229 7.567359 9.583904 4.836431 6.217474 21 C 4.689286 8.655500 10.950660 6.178753 7.247747 22 C 6.064124 9.889585 11.776131 7.068252 8.190618 23 C 6.766970 10.175737 11.384981 6.864361 8.246767 24 C 6.303123 9.273773 10.078122 5.686741 7.359692 25 C 4.991565 7.947897 9.110194 4.543735 6.299908 26 C 5.182138 2.376881 3.628118 2.351276 2.891013 27 C 6.377032 3.627509 2.351093 2.639429 3.585758 28 C 7.530658 4.080632 1.347295 4.025509 4.556827 29 C 7.739209 3.620521 2.354700 4.939918 4.966100 30 C 6.793938 2.348804 3.611681 4.791947 4.483459 31 C 5.474175 1.360527 4.068056 3.679785 3.464329 32 H 8.151000 6.488518 6.142263 4.846369 3.126267 33 H 6.269476 2.950956 5.562319 4.596513 2.134722 34 H 4.173550 4.778097 5.738387 0.972089 3.340689 35 H 2.818777 2.297555 6.167996 3.357367 4.071015 36 H 2.444974 7.060803 10.612670 6.071918 6.757852 37 H 4.403058 8.657081 11.463957 6.688856 7.492576 38 H 6.756700 10.748710 12.827241 8.097743 9.052683 39 H 7.133819 9.727924 9.938221 5.860634 7.686706 40 H 4.941934 7.336496 8.095512 3.665170 5.763933 41 H 6.552883 4.517054 2.591501 2.243519 3.790566 42 H 8.769885 4.508600 2.596648 5.983392 5.929279 43 H 7.211471 2.560084 4.511256 5.761196 5.181916 44 H 3.700799 2.346913 6.310511 3.364968 2.060556 45 H 3.473904 3.919010 6.715502 2.637978 2.061898 46 H 4.292433 4.762746 5.561016 2.573758 5.209349 47 H 3.646216 4.472307 6.542503 3.909098 5.949850 48 H 4.704007 3.637368 4.813728 3.246398 5.188038 6 7 8 9 10 6 N 0.000000 7 N 2.275738 0.000000 8 N 4.785208 6.689085 0.000000 9 N 9.723767 11.956319 7.635522 0.000000 10 C 1.326363 1.359507 6.097475 10.745789 0.000000 11 C 2.214966 1.324960 5.798610 11.741673 2.086112 12 C 2.448477 3.604934 3.348925 10.011299 3.477480 13 C 3.223787 4.414859 2.998020 10.052819 4.234687 14 C 4.646403 5.858955 2.474644 10.053999 5.730295 15 C 5.690684 6.897088 3.132824 10.328981 6.725873 16 C 4.909489 6.477082 1.306883 8.897424 6.148077 17 C 6.289573 8.035333 2.312014 7.768309 7.568588 18 C 5.606134 7.574550 1.378909 6.867985 6.926859 19 C 8.780009 11.029666 6.479493 1.173733 9.862242 20 C 6.089225 8.236259 2.457528 5.404079 7.388194 21 C 7.093469 9.212050 3.740542 4.839908 8.352823 22 C 7.844163 10.030340 4.880743 3.519654 9.048281 23 C 7.722156 9.977566 5.087789 2.597849 8.883186 24 C 6.810781 9.085431 4.237330 3.519618 7.982249 25 C 5.938937 8.180283 2.854389 4.841250 7.192666 26 C 3.723337 4.181775 4.457160 11.417536 4.337894 27 C 4.026234 4.387104 5.240115 11.651912 4.427998 28 C 5.036935 4.835645 6.584359 12.985658 5.139317 29 C 5.712641 5.107714 7.238812 14.040631 5.725581 30 C 5.498748 4.919749 6.699765 13.856291 5.648185 31 C 4.568984 4.456109 5.369313 12.608255 4.988575 32 H 2.100615 2.149518 6.798035 10.698727 1.081488 33 H 3.242136 2.155430 6.176395 12.543713 3.148015 34 H 3.339037 5.257974 2.040348 8.231605 4.566604 35 H 5.109115 5.977494 3.326811 10.956477 6.080046 36 H 7.153901 8.877360 3.355289 7.724619 8.410824 37 H 7.487689 9.486197 4.090343 5.643684 8.736848 38 H 8.713966 10.858278 5.843814 3.499838 9.887952 39 H 7.009368 9.270438 4.873387 3.500090 8.102062 40 H 5.410465 7.617394 2.493117 5.656468 6.651344 41 H 3.884543 4.649456 5.005523 10.882683 4.375094 42 H 6.634251 5.797854 8.312028 15.056962 6.504831 43 H 6.294969 5.490387 7.448062 14.744061 6.377064 44 H 3.294898 3.930627 3.891594 10.789098 4.123109 45 H 2.610535 4.217216 2.741689 9.056290 3.817930 46 H 5.608708 7.048421 2.923686 9.576515 6.682666 47 H 6.653560 7.872587 3.450768 10.528385 7.726908 48 H 5.907274 6.808113 4.138585 11.275920 6.784082 11 12 13 14 15 11 C 0.000000 12 C 2.518053 0.000000 13 C 3.419475 1.549696 0.000000 14 C 4.739114 2.541170 1.565282 0.000000 15 C 5.873989 3.902383 2.548467 1.527523 0.000000 16 C 5.403969 2.906470 2.512451 1.499636 2.486469 17 C 7.038236 4.605256 4.763736 3.907206 4.732957 18 C 6.708975 4.280335 4.259685 3.663465 4.350125 19 C 10.738785 8.919097 8.956351 8.912163 9.220591 20 C 7.549843 5.285398 5.290117 4.923910 5.457007 21 C 8.552582 6.356522 6.552468 6.146268 6.749102 22 C 9.505235 7.442264 7.623797 7.342328 7.855311 23 C 9.576100 7.627809 7.657474 7.539982 7.900579 24 C 8.694734 6.764521 6.612748 6.586574 6.834183 25 C 7.647757 5.552583 5.348980 5.224065 5.532305 26 C 3.251177 2.516174 1.519529 2.535067 3.021327 27 C 3.828128 3.592056 2.532544 3.614158 3.662465 28 C 4.423630 4.735564 3.805371 4.756709 4.666472 29 C 4.562117 5.095329 4.347885 5.111137 5.128995 30 C 4.077134 4.400318 3.844263 4.415764 4.694882 31 C 3.392679 3.107995 2.555929 3.125693 3.676554 32 H 3.130311 4.466137 5.138090 6.646119 7.561069 33 H 1.082005 2.841079 3.679406 4.778398 5.923701 34 H 4.579652 2.616401 1.926015 2.517456 3.062815 35 H 4.740270 2.772845 2.166973 1.094205 2.151702 36 H 7.893564 5.535096 5.811538 4.943718 5.749779 37 H 8.743055 6.526094 6.850605 6.318647 7.033252 38 H 10.341730 8.316484 8.592388 8.277197 8.834810 39 H 8.991688 7.219572 6.951676 7.060493 7.172781 40 H 7.091118 5.044795 4.615254 4.591296 4.759233 41 H 4.265634 3.837958 2.730249 3.855493 3.784341 42 H 5.386034 6.144730 5.431344 6.159971 6.093108 43 H 4.622660 5.076397 4.692145 5.093507 5.424285 44 H 2.668392 1.092002 2.187297 2.719420 4.172046 45 H 3.295447 1.092858 2.174430 2.823173 4.204153 46 H 6.166067 4.194431 2.788689 2.165148 1.092093 47 H 6.787394 4.703578 3.505037 2.168951 1.092340 48 H 5.815460 4.232537 2.793773 2.169145 1.093175 16 17 18 19 20 16 C 0.000000 17 C 2.430385 0.000000 18 C 2.226177 1.375444 0.000000 19 C 7.733218 6.608241 5.694255 0.000000 20 C 3.589723 2.532883 1.463965 4.230348 0.000000 21 C 4.723306 3.011575 2.500047 3.714971 1.404819 22 C 5.977031 4.392778 3.769939 2.451765 2.426105 23 C 6.325420 5.208899 4.270143 1.424119 2.806231 24 C 5.535445 4.952806 3.761236 2.451507 2.426355 25 C 4.152176 3.777100 2.485634 3.716126 1.404380 26 C 3.851628 6.189704 5.750427 10.347179 6.782193 27 C 4.878738 7.225308 6.588570 10.645185 7.437597 28 C 6.124753 8.507066 7.936213 11.996392 8.817429 29 C 6.557113 8.926995 8.551857 13.010995 9.581562 30 C 5.838033 8.118959 7.931482 12.777683 9.090352 31 C 4.495916 6.753209 6.571047 11.511277 7.749006 32 H 6.997794 8.314356 7.572840 9.900968 7.858499 33 H 5.562251 7.238523 7.086869 11.504804 8.077554 34 H 2.518259 4.258663 3.262407 7.164196 3.870533 35 H 2.114837 4.242928 4.325027 9.800453 5.695312 36 H 3.489386 1.080533 2.218816 6.604663 2.938107 37 H 4.834445 2.705558 2.727114 4.581077 2.164024 38 H 6.867470 5.050350 4.644569 2.673883 3.409818 39 H 6.176515 5.897714 4.632004 2.673796 3.410155 40 H 3.767658 4.055574 2.686043 4.591953 2.152271 41 H 4.915653 7.164027 6.344450 9.920177 7.010257 42 H 7.619945 9.992844 9.629517 14.041239 10.655768 43 H 6.473793 8.653557 8.613362 13.647237 9.844697 44 H 3.135073 4.704567 4.694949 9.674569 5.856559 45 H 2.595839 3.823603 3.440113 7.958726 4.351335 46 H 2.757561 4.844085 4.171815 8.505482 5.039803 47 H 2.725331 4.614339 4.440220 9.412839 5.591838 48 H 3.439549 5.760901 5.400515 10.185038 6.497448 21 22 23 24 25 21 C 0.000000 22 C 1.383158 0.000000 23 C 2.413477 1.405177 0.000000 24 C 2.789400 2.428479 1.403663 0.000000 25 C 2.416028 2.789990 2.413782 1.384607 0.000000 26 C 8.064328 9.117285 9.083481 7.970374 6.747694 27 C 8.779918 9.705365 9.476020 8.249531 7.146928 28 C 10.160401 11.091624 10.846159 9.601681 8.517965 29 C 10.883595 11.913831 11.798486 10.612806 9.449252 30 C 10.323848 11.449145 11.494665 10.405640 9.158876 31 C 8.960058 10.104351 10.203901 9.163541 7.889308 32 H 8.775735 9.329056 9.046197 8.157217 7.527319 33 H 9.067163 10.113687 10.284987 9.427908 8.300249 34 H 5.216844 6.099648 5.923944 4.780972 3.597277 35 H 6.808120 8.076850 8.404554 7.537473 6.160903 36 H 2.899807 4.228622 5.277187 5.303764 4.312142 37 H 1.085550 2.131439 3.391890 3.874875 3.405076 38 H 2.146258 1.084750 2.159598 3.410583 3.874721 39 H 3.874266 3.410818 2.158134 1.084881 2.147573 40 H 3.397722 3.874605 3.398116 2.143142 1.084647 41 H 8.373771 9.185501 8.821840 7.539948 6.537387 42 H 11.963480 12.985663 12.845618 11.640947 10.496244 43 H 11.027157 12.204063 12.336096 11.297046 10.019055 44 H 6.827377 8.006236 8.345365 7.576556 6.320959 45 H 5.344040 6.416751 6.663450 5.900017 4.715241 46 H 6.393796 7.370781 7.248104 6.089736 4.868927 47 H 6.785743 7.929228 8.080542 7.112775 5.813810 48 H 7.808291 8.898785 8.889353 7.767526 6.495365 26 27 28 29 30 26 C 0.000000 27 C 1.395531 0.000000 28 C 2.408283 1.386961 0.000000 29 C 2.828359 2.432428 1.387152 0.000000 30 C 2.446632 2.789829 2.382851 1.390261 0.000000 31 C 1.396114 2.380327 2.720789 2.393648 1.385012 32 H 5.245483 5.138027 5.783016 6.473343 6.551778 33 H 3.301862 4.061970 4.472304 4.282285 3.552412 34 H 3.191838 3.605944 4.992029 5.875863 5.633752 35 H 2.729696 3.995263 4.937383 4.988825 4.046133 36 H 7.228869 8.291819 9.566346 9.948426 9.089459 37 H 8.363592 9.216193 10.577807 11.184586 10.502041 38 H 10.098373 10.732184 12.119050 12.909342 12.397097 39 H 8.200576 8.297910 9.603619 10.710419 10.643187 40 H 5.922343 6.204202 7.556910 8.542255 8.346808 41 H 2.148948 1.082641 2.148251 3.407251 3.872341 42 H 3.911860 3.407852 2.148713 1.083726 2.163686 43 H 3.413352 3.873227 3.380712 2.163801 1.083983 44 H 2.842672 4.114669 5.083256 5.152344 4.202153 45 H 3.456326 4.441247 5.679204 6.139809 5.470171 46 H 3.396959 3.726136 4.828156 5.550294 5.338346 47 H 4.010169 4.705999 5.617131 5.951656 5.422162 48 H 2.669123 3.129988 3.890338 4.258139 3.930449 31 32 33 34 35 31 C 0.000000 32 H 5.971852 0.000000 33 H 2.987183 4.163987 0.000000 34 H 4.431968 5.196719 5.159007 0.000000 35 H 2.791833 7.076068 4.534596 3.525286 0.000000 36 H 7.727722 9.131448 8.069077 5.295665 5.182643 37 H 9.121139 9.234423 9.158847 5.761067 6.827927 38 H 11.038385 10.149171 10.931542 7.131271 8.950284 39 H 9.472450 8.169618 9.787202 5.042723 8.073345 40 H 7.133251 7.006895 7.750847 2.773559 5.609983 41 H 3.369865 4.928225 4.723126 3.167946 4.484420 42 H 3.387889 7.180082 5.050472 6.929418 5.991425 43 H 2.136245 7.304127 3.885414 6.554830 4.523449 44 H 2.928066 5.171037 2.577221 3.560352 2.505720 45 H 4.149314 4.684387 3.736031 2.418416 3.217189 46 H 4.347946 7.404226 6.392999 2.622030 3.061573 47 H 4.454333 8.581608 6.754169 3.913231 2.501374 48 H 3.153398 7.626927 5.773485 3.687402 2.485824 36 37 38 39 40 36 H 0.000000 37 H 2.233650 0.000000 38 H 4.675779 2.456147 0.000000 39 H 6.326874 4.959718 4.305601 0.000000 40 H 4.796047 4.301363 4.959346 2.474245 0.000000 41 H 8.237304 8.922284 10.235788 7.482853 5.544599 42 H 11.009454 12.267132 13.985635 11.700856 9.570457 43 H 9.568508 11.119218 13.118138 11.589538 9.253134 44 H 5.551663 6.833075 8.816502 8.117220 5.891923 45 H 4.707448 5.511218 7.263878 6.442686 4.363585 46 H 5.874274 6.834696 8.395082 6.316116 3.994172 47 H 5.533116 6.975767 8.856986 7.526721 5.159027 48 H 6.776788 8.099517 9.891016 8.024652 5.651301 41 42 43 44 45 41 H 0.000000 42 H 4.291245 0.000000 43 H 4.955844 2.522589 0.000000 44 H 4.582004 6.160465 4.670155 0.000000 45 H 4.487115 7.199274 6.140811 1.771255 0.000000 46 H 3.530098 6.509346 6.182204 4.703683 4.353738 47 H 4.857730 6.862703 6.017942 4.824941 4.899396 48 H 3.438474 5.156177 4.663980 4.437171 4.766881 46 47 48 46 H 0.000000 47 H 1.773916 0.000000 48 H 1.772622 1.768843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2407480 0.0701117 0.0648526 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.0780178839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000170 -0.000236 0.000289 Rot= 1.000000 -0.000003 -0.000018 -0.000007 Ang= -0.00 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 2236. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2968 884. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3440. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2361 56. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28477920 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 -0.000266749 -0.000574381 -0.000196756 2 9 -0.000307557 -0.000387802 0.000095636 3 9 -0.000273844 0.000001224 0.000118263 4 8 0.000460419 0.001115476 -0.000013629 5 7 0.001180684 0.000299659 0.000246773 6 7 -0.000602701 -0.000834656 0.000581475 7 7 -0.001804616 -0.000574480 -0.000529252 8 7 0.000147081 0.000113056 0.000120088 9 7 -0.006673493 0.004725213 -0.006416223 10 6 -0.001445270 -0.000165436 -0.000950979 11 6 0.002119742 0.001832938 0.001423750 12 6 0.000381101 -0.000166076 -0.000112872 13 6 0.000375085 0.000129881 -0.000093664 14 6 0.000121168 -0.000190779 -0.000208566 15 6 -0.000601907 0.000071167 -0.000128596 16 6 0.000199266 0.001042771 0.000312820 17 6 -0.000021027 -0.000076357 0.000010427 18 6 0.000017500 -0.000421357 0.000069801 19 6 0.006439761 -0.004723695 0.006210585 20 6 0.000438138 -0.000050584 0.000189691 21 6 -0.000063818 -0.000217565 -0.000827860 22 6 0.000663911 -0.000178772 -0.000094444 23 6 -0.000137834 0.000092047 0.000024846 24 6 -0.000045215 -0.000110468 0.000544606 25 6 -0.000751154 0.000427359 0.000150606 26 6 -0.001316786 -0.001021949 -0.000663316 27 6 -0.000084439 -0.000401322 -0.000604534 28 6 -0.000063423 0.000049111 -0.000064968 29 6 0.000767841 -0.000123165 -0.000042326 30 6 -0.000089094 0.000243416 0.000218388 31 6 0.000918904 0.000569592 0.000702560 32 1 -0.000151638 0.000021415 0.000045471 33 1 0.000278572 -0.000336199 -0.000753644 34 1 -0.000388843 -0.000880270 0.000311130 35 1 -0.000083015 0.000146723 0.000052778 36 1 0.000105783 0.000216366 0.000032820 37 1 0.000050453 0.000164507 -0.000007908 38 1 0.000052750 -0.000039123 -0.000015470 39 1 -0.000009404 0.000011078 0.000053455 40 1 -0.000064344 0.000005231 0.000038049 41 1 0.000155036 0.000387806 0.000089151 42 1 0.000035861 -0.000010535 -0.000014463 43 1 -0.000070686 -0.000074046 -0.000007040 44 1 -0.000117783 0.000036172 -0.000002200 45 1 0.000157570 -0.000053728 -0.000034125 46 1 0.000067825 0.000053250 -0.000084246 47 1 0.000098907 -0.000139844 0.000194491 48 1 0.000201284 -0.000002871 0.000029420 ------------------------------------------------------------------- Cartesian Forces: Max 0.006673493 RMS 0.001306061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010394130 RMS 0.000707851 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 Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 ITU= 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00504722 RMS(Int)= 0.00000503 Iteration 2 RMS(Cart)= 0.00000875 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29493 -0.00000 0.00000 -0.00001 -0.00001 3.29492 R2 3.23635 0.00003 0.00000 0.00014 0.00014 3.23649 R3 2.57102 0.00018 0.00000 0.00085 0.00085 2.57187 R4 2.54602 -0.00028 0.00000 -0.00135 -0.00135 2.54467 R5 2.66312 -0.00003 0.00000 -0.00012 -0.00012 2.66300 R6 1.83698 0.00070 0.00000 0.00338 0.00338 1.84036 R7 2.56922 -0.00131 0.00000 -0.00628 -0.00628 2.56294 R8 2.54979 0.00044 0.00000 0.00210 0.00210 2.55189 R9 2.73184 -0.00017 0.00000 -0.00084 -0.00084 2.73100 R10 2.50646 0.00003 0.00000 0.00015 0.00014 2.50661 R11 2.56910 -0.00020 0.00000 -0.00096 -0.00096 2.56813 R12 2.50381 -0.00270 0.00000 -0.01300 -0.01300 2.49081 R13 2.46965 0.00013 0.00000 0.00061 0.00061 2.47027 R14 2.60576 -0.00000 0.00000 -0.00002 -0.00002 2.60574 R15 2.21803 -0.01039 0.00000 -0.05000 -0.05000 2.16803 R16 2.04372 -0.00014 0.00000 -0.00066 -0.00066 2.04305 R17 2.04469 -0.00004 0.00000 -0.00020 -0.00020 2.04450 R18 2.92850 -0.00000 0.00000 -0.00002 -0.00002 2.92848 R19 2.06358 0.00012 0.00000 0.00058 0.00058 2.06416 R20 2.06520 -0.00000 0.00000 -0.00001 -0.00001 2.06519 R21 2.95795 -0.00007 0.00000 -0.00034 -0.00034 2.95762 R22 2.87149 -0.00012 0.00000 -0.00057 -0.00057 2.87092 R23 2.88660 0.00001 0.00000 0.00004 0.00004 2.88664 R24 2.83390 0.00007 0.00000 0.00035 0.00035 2.83425 R25 2.06775 0.00014 0.00000 0.00065 0.00065 2.06840 R26 2.06376 0.00001 0.00000 0.00003 0.00003 2.06378 R27 2.06422 0.00001 0.00000 0.00007 0.00007 2.06429 R28 2.06580 -0.00002 0.00000 -0.00008 -0.00008 2.06572 R29 2.59921 0.00000 0.00000 0.00001 0.00001 2.59922 R30 2.04191 -0.00004 0.00000 -0.00021 -0.00021 2.04170 R31 2.76649 -0.00022 0.00000 -0.00104 -0.00104 2.76545 R32 2.69119 -0.00028 0.00000 -0.00135 -0.00135 2.68984 R33 2.65472 -0.00066 0.00000 -0.00318 -0.00318 2.65155 R34 2.65389 -0.00081 0.00000 -0.00390 -0.00390 2.65000 R35 2.61379 0.00023 0.00000 0.00113 0.00113 2.61492 R36 2.05139 0.00002 0.00000 0.00008 0.00008 2.05148 R37 2.65540 -0.00064 0.00000 -0.00309 -0.00309 2.65231 R38 2.04988 -0.00002 0.00000 -0.00011 -0.00011 2.04977 R39 2.65254 -0.00049 0.00000 -0.00234 -0.00234 2.65020 R40 2.61653 0.00024 0.00000 0.00114 0.00114 2.61767 R41 2.05013 -0.00003 0.00000 -0.00016 -0.00016 2.04997 R42 2.04969 -0.00005 0.00000 -0.00025 -0.00025 2.04944 R43 2.63717 0.00027 0.00000 0.00128 0.00128 2.63845 R44 2.63827 -0.00071 0.00000 -0.00340 -0.00340 2.63488 R45 2.62098 -0.00027 0.00000 -0.00130 -0.00130 2.61967 R46 2.04590 -0.00009 0.00000 -0.00042 -0.00042 2.04548 R47 2.62134 -0.00043 0.00000 -0.00208 -0.00208 2.61926 R48 2.62721 0.00048 0.00000 0.00232 0.00232 2.62954 R49 2.04795 0.00001 0.00000 0.00007 0.00007 2.04801 R50 2.61729 0.00012 0.00000 0.00060 0.00060 2.61789 R51 2.04843 0.00001 0.00000 0.00004 0.00004 2.04847 A1 1.55968 -0.00000 0.00000 -0.00002 -0.00002 1.55966 A2 1.85892 0.00007 0.00000 0.00032 0.00032 1.85925 A3 1.91471 0.00053 0.00000 0.00257 0.00257 1.91728 A4 2.12144 -0.00044 0.00000 -0.00214 -0.00214 2.11930 A5 2.24329 -0.00010 0.00000 -0.00049 -0.00049 2.24280 A6 1.77684 -0.00134 0.00000 -0.00643 -0.00643 1.77041 A7 1.77997 -0.00057 0.00000 -0.00273 -0.00273 1.77724 A8 1.95369 -0.00000 0.00000 -0.00001 -0.00001 1.95368 A9 2.02167 0.00101 0.00000 0.00484 0.00483 2.02650 A10 2.11435 -0.00051 0.00000 -0.00246 -0.00246 2.11189 A11 2.14716 -0.00049 0.00000 -0.00238 -0.00238 2.14478 A12 1.93148 0.00037 0.00000 0.00177 0.00177 1.93326 A13 2.13676 -0.00000 0.00000 -0.00001 -0.00001 2.13675 A14 2.21399 -0.00033 0.00000 -0.00160 -0.00161 2.21238 A15 1.96638 -0.00004 0.00000 -0.00019 -0.00019 1.96618 A16 1.88094 -0.00005 0.00000 -0.00025 -0.00025 1.88070 A17 1.88191 0.00007 0.00000 0.00033 0.00033 1.88224 A18 1.93015 -0.00003 0.00000 -0.00013 -0.00013 1.93002 A19 1.91163 0.00001 0.00000 0.00005 0.00005 1.91168 A20 1.89068 0.00004 0.00000 0.00021 0.00021 1.89088 A21 1.91963 -0.00004 0.00000 -0.00019 -0.00019 1.91945 A22 1.92179 0.00009 0.00000 0.00042 0.00042 1.92221 A23 1.86295 0.00008 0.00000 0.00038 0.00038 1.86333 A24 1.90817 -0.00004 0.00000 -0.00018 -0.00018 1.90800 A25 1.92208 -0.00008 0.00000 -0.00037 -0.00037 1.92172 A26 1.92894 -0.00001 0.00000 -0.00006 -0.00006 1.92888 A27 1.93676 0.00001 0.00000 0.00005 0.00005 1.93681 A28 1.92161 0.00006 0.00000 0.00030 0.00030 1.92191 A29 1.88184 0.00003 0.00000 0.00016 0.00016 1.88201 A30 1.92762 -0.00007 0.00000 -0.00032 -0.00032 1.92730 A31 1.90586 0.00001 0.00000 0.00003 0.00003 1.90588 A32 1.88887 -0.00005 0.00000 -0.00022 -0.00022 1.88865 A33 1.92649 -0.00005 0.00000 -0.00024 -0.00024 1.92625 A34 1.93151 0.00004 0.00000 0.00017 0.00017 1.93168 A35 1.93091 0.00001 0.00000 0.00005 0.00005 1.93095 A36 1.89539 -0.00004 0.00000 -0.00018 -0.00018 1.89521 A37 1.89230 -0.00009 0.00000 -0.00043 -0.00043 1.89187 A38 1.88608 0.00013 0.00000 0.00063 0.00063 1.88672 A39 1.98737 -0.00001 0.00000 -0.00007 -0.00007 1.98730 A40 2.13875 0.00002 0.00000 0.00009 0.00009 2.13883 A41 2.15658 0.00001 0.00000 0.00003 0.00003 2.15661 A42 1.93161 0.00003 0.00000 0.00016 0.00016 1.93177 A43 2.10278 -0.00002 0.00000 -0.00010 -0.00010 2.10268 A44 2.24851 -0.00001 0.00000 -0.00007 -0.00007 2.24844 A45 1.99237 -0.00001 0.00000 -0.00005 -0.00005 1.99232 A46 2.08760 0.00002 0.00000 0.00010 0.00010 2.08770 A47 2.20321 -0.00001 0.00000 -0.00005 -0.00005 2.20316 A48 2.11613 0.00003 0.00000 0.00014 0.00014 2.11627 A49 2.09634 0.00000 0.00000 0.00002 0.00002 2.09636 A50 2.07070 -0.00003 0.00000 -0.00016 -0.00016 2.07055 A51 2.11119 0.00006 0.00000 0.00029 0.00029 2.11148 A52 2.09669 -0.00008 0.00000 -0.00037 -0.00037 2.09632 A53 2.07527 0.00002 0.00000 0.00008 0.00008 2.07535 A54 2.09251 0.00001 0.00000 0.00007 0.00007 2.09257 A55 2.10065 0.00005 0.00000 0.00026 0.00026 2.10091 A56 2.09000 -0.00007 0.00000 -0.00033 -0.00033 2.08968 A57 2.09652 0.00002 0.00000 0.00009 0.00009 2.09661 A58 2.09801 0.00010 0.00000 0.00047 0.00047 2.09848 A59 2.08865 -0.00012 0.00000 -0.00055 -0.00055 2.08809 A60 2.09303 0.00003 0.00000 0.00016 0.00016 2.09319 A61 2.08966 -0.00006 0.00000 -0.00030 -0.00030 2.08936 A62 2.10049 0.00003 0.00000 0.00014 0.00014 2.10063 A63 2.11028 0.00004 0.00000 0.00019 0.00019 2.11047 A64 2.07940 -0.00007 0.00000 -0.00036 -0.00036 2.07905 A65 2.09349 0.00003 0.00000 0.00017 0.00017 2.09366 A66 2.10443 0.00027 0.00000 0.00130 0.00130 2.10573 A67 2.13663 -0.00038 0.00000 -0.00183 -0.00184 2.13479 A68 2.04212 0.00011 0.00000 0.00053 0.00053 2.04264 A69 2.09234 0.00006 0.00000 0.00031 0.00031 2.09265 A70 2.08962 -0.00001 0.00000 -0.00006 -0.00006 2.08956 A71 2.10119 -0.00005 0.00000 -0.00024 -0.00024 2.10095 A72 2.06989 0.00001 0.00000 0.00007 0.00007 2.06996 A73 2.07483 -0.00000 0.00000 -0.00002 -0.00002 2.07481 A74 2.13846 -0.00001 0.00000 -0.00005 -0.00005 2.13842 A75 2.06249 -0.00006 0.00000 -0.00029 -0.00029 2.06219 A76 2.10018 -0.00001 0.00000 -0.00005 -0.00005 2.10013 A77 2.12049 0.00007 0.00000 0.00034 0.00034 2.12084 A78 2.08034 0.00001 0.00000 0.00002 0.00002 2.08036 A79 2.12033 0.00003 0.00000 0.00014 0.00014 2.12047 A80 2.08249 -0.00003 0.00000 -0.00016 -0.00016 2.08233 A81 2.07925 -0.00016 0.00000 -0.00077 -0.00077 2.07847 A82 2.05298 0.00027 0.00000 0.00131 0.00131 2.05429 A83 2.15057 -0.00011 0.00000 -0.00052 -0.00052 2.15005 A84 3.14185 -0.00010 0.00000 -0.00046 -0.00046 3.14139 A85 3.14488 -0.00019 0.00000 -0.00090 -0.00090 3.14397 D1 -0.00549 0.00014 0.00000 0.00066 0.00066 -0.00483 D2 -3.11456 -0.00024 0.00000 -0.00117 -0.00117 -3.11572 D3 0.00902 -0.00019 0.00000 -0.00093 -0.00093 0.00809 D4 -3.10917 -0.00011 0.00000 -0.00054 -0.00054 -3.10972 D5 1.17321 0.00044 0.00000 0.00213 0.00213 1.17534 D6 -0.93076 0.00046 0.00000 0.00220 0.00220 -0.92856 D7 -3.02508 0.00038 0.00000 0.00182 0.00182 -3.02327 D8 0.01186 -0.00024 0.00000 -0.00115 -0.00114 0.01072 D9 3.06799 -0.00038 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0.00166 3.11064 D28 0.00695 -0.00011 0.00000 -0.00055 -0.00055 0.00640 D29 -3.13876 -0.00013 0.00000 -0.00065 -0.00065 -3.13941 D30 1.15045 0.00015 0.00000 0.00071 0.00071 1.15116 D31 -3.02057 0.00021 0.00000 0.00099 0.00099 -3.01957 D32 -0.89800 0.00012 0.00000 0.00057 0.00057 -0.89743 D33 -3.02653 0.00003 0.00000 0.00017 0.00017 -3.02637 D34 -0.91437 0.00009 0.00000 0.00045 0.00045 -0.91392 D35 1.20820 0.00001 0.00000 0.00003 0.00003 1.20823 D36 -0.94405 0.00008 0.00000 0.00037 0.00037 -0.94368 D37 1.16812 0.00014 0.00000 0.00066 0.00066 1.16878 D38 -2.99250 0.00005 0.00000 0.00024 0.00024 -2.99227 D39 -0.97714 -0.00003 0.00000 -0.00016 -0.00016 -0.97729 D40 1.16240 -0.00007 0.00000 -0.00032 -0.00032 1.16208 D41 -3.06358 -0.00007 0.00000 -0.00032 -0.00032 -3.06390 D42 -3.08799 -0.00002 0.00000 -0.00008 -0.00008 -3.08807 D43 -0.94845 -0.00005 0.00000 -0.00024 -0.00024 -0.94869 D44 1.10875 -0.00005 0.00000 -0.00024 -0.00024 1.10851 D45 1.07677 0.00011 0.00000 0.00053 0.00053 1.07730 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0.00037 0.00037 -0.00806 D83 0.00067 0.00003 0.00000 0.00015 0.00015 0.00083 D84 3.13844 -0.00003 0.00000 -0.00015 -0.00015 3.13829 D85 0.00458 -0.00005 0.00000 -0.00022 -0.00022 0.00436 D86 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D87 -3.12904 0.00001 0.00000 0.00005 0.00005 -3.12899 D88 0.00547 0.00006 0.00000 0.00027 0.00027 0.00575 D89 3.13750 0.00006 0.00000 0.00029 0.00029 3.13779 D90 -0.00281 0.00006 0.00000 0.00030 0.00030 -0.00251 D91 0.00294 0.00001 0.00000 0.00007 0.00007 0.00301 D92 -3.13737 0.00002 0.00000 0.00008 0.00008 -3.13729 D93 -3.14028 -0.00003 0.00000 -0.00014 -0.00014 -3.14042 D94 0.00279 -0.00001 0.00000 -0.00006 -0.00006 0.00273 D95 0.00003 -0.00003 0.00000 -0.00015 -0.00015 -0.00012 D96 -3.14009 -0.00002 0.00000 -0.00007 -0.00007 -3.14016 D97 0.00102 -0.00002 0.00000 -0.00007 -0.00007 0.00095 D98 -3.13672 0.00005 0.00000 0.00023 0.00023 -3.13649 D99 3.14113 -0.00003 0.00000 -0.00016 -0.00016 3.14097 D100 0.00339 0.00003 0.00000 0.00015 0.00015 0.00354 D101 3.14147 0.00035 0.00000 0.00169 0.00169 -3.14003 D102 0.00851 0.00009 0.00000 0.00043 0.00043 0.00894 D103 -0.00534 -0.00000 0.00000 -0.00002 -0.00002 -0.00535 D104 -3.13830 -0.00027 0.00000 -0.00128 -0.00128 -3.13958 D105 0.03383 -0.00055 0.00000 -0.00266 -0.00266 0.03117 D106 -3.13875 -0.00037 0.00000 -0.00179 -0.00179 -3.14054 D107 -3.10245 -0.00019 0.00000 -0.00093 -0.00093 -3.10338 D108 0.00816 -0.00001 0.00000 -0.00006 -0.00006 0.00810 D109 3.14122 -0.00001 0.00000 -0.00006 -0.00006 3.14116 D110 -0.00337 0.00005 0.00000 0.00023 0.00023 -0.00314 D111 -0.00906 0.00025 0.00000 0.00121 0.00121 -0.00785 D112 3.12954 0.00031 0.00000 0.00150 0.00150 3.13104 D113 -3.13511 -0.00002 0.00000 -0.00009 -0.00009 -3.13520 D114 -0.00124 0.00005 0.00000 0.00024 0.00024 -0.00101 D115 0.00948 -0.00008 0.00000 -0.00037 -0.00037 0.00911 D116 -3.13984 -0.00001 0.00000 -0.00005 -0.00005 -3.13989 D117 -0.00664 0.00006 0.00000 0.00029 0.00029 -0.00635 D118 3.12693 0.00012 0.00000 0.00059 0.00059 3.12753 D119 -3.14042 -0.00001 0.00000 -0.00004 -0.00004 -3.14045 D120 -0.00684 0.00006 0.00000 0.00027 0.00027 -0.00657 D121 3.10891 0.00015 0.00000 0.00074 0.00074 3.10965 D122 -0.00214 -0.00002 0.00000 -0.00008 -0.00008 -0.00222 D123 -0.02484 0.00009 0.00000 0.00044 0.00044 -0.02440 D124 -3.13588 -0.00008 0.00000 -0.00038 -0.00038 -3.13627 Item Value Threshold Converged? Maximum Force 0.010394 0.000002 NO RMS Force 0.000708 0.000001 NO Maximum Displacement 0.040145 0.000006 NO RMS Displacement 0.005046 0.000004 NO Predicted change in Energy=-1.257517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.863350 8.179371 6.734378 2 9 0 -1.876621 10.878207 2.967081 3 9 0 2.387423 9.433857 -0.065491 4 8 0 1.177426 8.339791 4.438873 5 7 0 1.097311 11.252455 4.986459 6 7 0 2.343948 11.000236 5.457298 7 7 0 2.312837 12.912266 4.217886 8 7 0 -0.470583 7.276939 6.503236 9 7 0 3.542034 3.993925 12.071008 10 6 0 3.023312 12.028626 4.967073 11 6 0 1.106067 12.382981 4.247930 12 6 0 0.009785 10.324575 5.198297 13 6 0 0.037905 9.135239 4.205214 14 6 0 -1.261274 8.280910 4.383558 15 6 0 -1.237839 7.053860 3.474060 16 6 0 -1.413816 7.867088 5.817066 17 6 0 -2.129104 7.458846 8.103679 18 6 0 -0.853374 7.039293 7.806446 19 6 0 2.803818 4.505092 11.356877 20 6 0 0.078759 6.386254 8.726364 21 6 0 -0.207668 6.274610 10.095412 22 6 0 0.678556 5.657315 10.960475 23 6 0 1.886528 5.136937 10.470634 24 6 0 2.184724 5.244516 9.104508 25 6 0 1.288137 5.861883 8.247891 26 6 0 0.146423 9.647982 2.779253 27 6 0 1.238427 9.303713 1.980249 28 6 0 1.322654 9.781882 0.681785 29 6 0 0.352547 10.600182 0.124631 30 6 0 -0.737393 10.956779 0.912739 31 6 0 -0.817478 10.479851 2.210916 32 1 0 4.079507 12.144380 5.166850 33 1 0 0.210721 12.786164 3.793720 34 1 0 1.051952 7.925511 5.311264 35 1 0 -2.115789 8.910618 4.116509 36 1 0 -2.674344 7.364245 9.031618 37 1 0 -1.131897 6.681916 10.493430 38 1 0 0.448229 5.578484 12.017496 39 1 0 3.117424 4.841542 8.724416 40 1 0 1.516151 5.941094 7.190577 41 1 0 2.011616 8.658519 2.377160 42 1 0 0.453605 10.952520 -0.895263 43 1 0 -1.520760 11.604510 0.536119 44 1 0 -0.925643 10.880798 5.104893 45 1 0 0.085284 9.948085 6.221468 46 1 0 -0.377721 6.423153 3.708801 47 1 0 -2.147793 6.462796 3.600215 48 1 0 -1.170023 7.353212 2.424902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.738130 0.000000 3 F 8.682314 5.428141 0.000000 4 O 4.650048 4.235202 4.790654 0.000000 5 N 5.309039 3.614169 5.522127 2.964773 0.000000 6 N 6.058396 4.901966 5.740786 3.078300 1.356248 7 N 7.451573 4.822185 5.518352 4.716517 2.196175 8 N 2.567712 5.239319 7.481221 2.847311 4.534713 9 N 9.328801 12.634739 13.349928 9.095460 10.433300 10 C 7.252097 5.415973 5.697709 4.158581 2.076607 11 C 6.293570 3.577896 5.380037 4.048325 1.350404 12 C 3.900814 2.973778 5.844143 2.424765 1.445181 13 C 3.965808 2.869899 4.883476 1.409200 2.493048 14 C 2.846632 3.021756 5.868246 2.440038 3.841418 15 C 3.812969 3.910332 5.597797 2.901377 5.036712 16 C 1.743597 4.171743 7.176953 2.972777 4.296088 17 C 1.712676 6.175793 9.541228 5.013982 5.875226 18 C 2.547373 6.261290 8.843308 4.141980 5.432148 19 C 8.184413 11.528737 12.447353 8.075199 9.435109 20 C 3.979860 7.561117 9.587207 4.837970 6.221274 21 C 4.687997 8.648214 10.952592 6.178988 7.251434 22 C 6.063478 9.883369 11.779407 7.069359 8.195719 23 C 6.765897 10.169896 11.389660 6.866093 8.252187 24 C 6.301900 9.268280 10.083678 5.688895 7.364518 25 C 4.989621 7.941420 9.114809 4.545426 6.303302 26 C 5.182524 2.375172 3.627740 2.351312 2.889685 27 C 6.378907 3.627174 2.349933 2.641533 3.585360 28 C 7.531570 4.081650 1.346579 4.026963 4.554513 29 C 7.738932 3.622984 2.353122 4.939887 4.961603 30 C 6.791551 2.350391 3.611191 4.790489 4.477585 31 C 5.471700 1.360977 4.067865 3.677403 3.459332 32 H 8.147497 6.474383 6.130862 4.840137 3.117943 33 H 6.270560 2.946290 5.556033 4.595757 2.135635 34 H 4.173642 4.773902 5.741784 0.973878 3.343069 35 H 2.819008 2.291243 6.167805 3.357831 4.070015 36 H 2.444886 7.054283 10.614244 6.072984 6.760685 37 H 4.401224 8.649243 11.465147 6.688736 7.495726 38 H 6.755923 10.742532 12.830547 8.098893 9.058185 39 H 7.132392 9.722587 9.944080 5.862355 7.691097 40 H 4.939436 7.329659 8.099940 3.666109 5.765770 41 H 6.555930 4.515906 2.590160 2.246802 3.791160 42 H 8.769490 4.511449 2.595094 5.983584 5.924439 43 H 7.207811 2.561978 4.510828 5.759348 5.175304 44 H 3.702383 2.339787 6.308955 3.364997 2.060218 45 H 3.476473 3.912190 6.714919 2.637619 2.061753 46 H 4.291477 4.758609 5.563779 2.573906 5.208674 47 H 3.644397 4.468809 6.544676 3.909417 5.949219 48 H 4.703347 3.635771 4.815243 3.246527 5.187145 6 7 8 9 10 6 N 0.000000 7 N 2.278809 0.000000 8 N 4.783148 6.687837 0.000000 9 N 9.709014 11.946516 7.607848 0.000000 10 C 1.326440 1.358998 6.094721 10.737382 0.000000 11 C 2.215154 1.318082 5.800335 11.726497 2.078115 12 C 2.443751 3.600194 3.349881 9.989398 3.469668 13 C 3.219280 4.409242 2.998790 10.029094 4.226674 14 C 4.641689 5.852451 2.475114 10.027308 5.722197 15 C 5.686503 6.890682 3.132787 10.301355 6.718243 16 C 4.905797 6.472955 1.307209 8.869816 6.142393 17 C 6.289116 8.035548 2.311969 7.739973 7.567601 18 C 5.606285 7.575914 1.378899 6.839617 6.927061 19 C 8.786547 11.040237 6.477860 1.147274 9.873264 20 C 6.091527 8.240529 2.457111 5.376258 7.391822 21 C 7.096082 9.217198 3.738651 4.812979 8.357499 22 C 7.848904 10.038312 4.879619 3.492800 9.056067 23 C 7.727939 9.986708 5.086829 2.570675 8.892516 24 C 6.815849 9.093398 4.236510 3.493764 7.990354 25 C 5.941785 8.185283 2.852946 4.815137 7.197452 26 C 3.718821 4.173556 4.457644 11.394526 4.327876 27 C 4.023709 4.379844 5.242703 11.632878 4.419512 28 C 5.033186 4.825327 6.586329 12.966900 5.128723 29 C 5.706405 5.093447 7.239343 14.018965 5.711627 30 C 5.490863 4.904267 6.698214 13.831190 5.632885 31 C 4.561186 4.443360 5.366842 12.581494 4.974613 32 H 2.098950 2.147395 6.795677 10.695148 1.081138 33 H 3.241557 2.148188 6.177153 12.526556 3.140269 34 H 3.338340 5.258615 2.039499 8.206827 4.565116 35 H 5.104260 5.969606 3.327473 10.929725 6.070897 36 H 7.153982 8.878319 3.355131 7.696772 8.410723 37 H 7.489460 9.490306 4.088158 5.617800 8.740348 38 H 8.719251 10.867154 5.842604 3.476395 9.896658 39 H 7.014402 9.278619 4.872226 3.478279 8.110528 40 H 5.411507 7.620291 2.490789 5.631543 6.653837 41 H 3.883469 4.644714 5.009448 10.866061 4.369073 42 H 6.628024 5.782875 8.312750 15.036111 6.490638 43 H 6.286424 5.473765 7.445618 14.717559 6.360960 44 H 3.290697 3.924462 3.892331 10.766426 4.114699 45 H 2.606251 4.214583 2.742882 9.034282 3.812370 46 H 5.604856 7.043214 2.923431 9.549458 6.676197 47 H 6.649275 7.866029 3.450130 10.498752 7.719268 48 H 5.902898 6.800602 4.138580 11.248807 6.775411 11 12 13 14 15 11 C 0.000000 12 C 2.518346 0.000000 13 C 3.419155 1.549686 0.000000 14 C 4.738110 2.540858 1.565104 0.000000 15 C 5.873014 3.902196 2.548381 1.527543 0.000000 16 C 5.404192 2.906675 2.512721 1.499821 2.486359 17 C 7.041324 4.607439 4.764898 3.907457 4.731991 18 C 6.712484 4.282589 4.261014 3.663900 4.349436 19 C 10.746191 8.921946 8.957389 8.911171 9.217918 20 C 7.554632 5.287948 5.291445 4.923960 5.455807 21 C 8.557519 6.358556 6.552704 6.144966 6.746168 22 C 9.511867 7.445352 7.624955 7.341801 7.852982 23 C 9.583127 7.630943 7.658937 7.539610 7.898627 24 C 8.701008 6.767263 6.614351 6.586499 6.832980 25 C 7.652291 5.554263 5.349876 5.223434 5.530898 26 C 3.249331 2.515596 1.519226 2.534618 3.021325 27 C 3.826458 3.592708 2.533793 3.615318 3.664042 28 C 4.419278 4.734662 3.805691 4.757386 4.668515 29 C 4.554971 5.092694 4.346978 5.110959 5.130731 30 C 4.068894 4.395904 3.841808 4.413764 4.695060 31 C 3.386939 3.103695 2.552820 3.122926 3.675547 32 H 3.121329 4.458175 5.129739 6.638064 7.553351 33 H 1.081901 2.841238 3.678104 4.776190 5.921133 34 H 4.582864 2.618088 1.927454 2.517531 3.062391 35 H 4.738663 2.772653 2.167192 1.094551 2.151996 36 H 7.897018 5.537369 5.812649 4.943835 5.748594 37 H 8.747393 6.527698 6.850466 6.316966 7.030016 38 H 10.348916 8.319800 8.593637 8.276624 8.832318 39 H 8.997654 7.221813 6.952874 7.060120 7.171395 40 H 7.094028 5.045119 4.615210 4.590009 4.757647 41 H 4.265139 3.839516 2.732138 3.857464 3.786433 42 H 5.378137 6.141886 5.430487 6.159891 6.095204 43 H 4.613434 5.071164 4.689243 5.090819 5.424017 44 H 2.668105 1.092307 2.187424 2.718895 4.171634 45 H 3.296296 1.092851 2.174452 2.823226 4.204217 46 H 6.165374 4.194027 2.788294 2.165000 1.092108 47 H 6.786437 4.703440 3.505032 2.169120 1.092377 48 H 5.814000 4.232336 2.793604 2.169166 1.093134 16 17 18 19 20 16 C 0.000000 17 C 2.430412 0.000000 18 C 2.226426 1.375449 0.000000 19 C 7.731815 6.606185 5.692345 0.000000 20 C 3.589522 2.532361 1.463415 4.228985 0.000000 21 C 4.721761 3.010204 2.498207 3.713696 1.403138 22 C 5.976268 4.392010 3.768895 2.449794 2.425358 23 C 6.324689 5.207595 4.268948 1.423403 2.805583 24 C 5.534858 4.951164 3.759818 2.450141 2.425210 25 C 4.150941 3.774736 2.483393 3.715369 1.402319 26 C 3.851524 6.190303 5.751306 10.348270 6.783183 27 C 4.880517 7.227738 6.591495 10.648867 7.440865 28 C 6.125832 8.508563 7.938369 11.999832 8.820024 29 C 6.556955 8.927026 8.552454 13.012387 9.582378 30 C 5.835766 8.116774 7.929902 12.776716 9.088925 31 C 4.492935 6.750666 6.568766 11.509133 7.746731 32 H 6.992468 8.314208 7.573817 9.914764 7.863342 33 H 5.561507 7.240915 7.089485 11.510937 8.081290 34 H 2.517789 4.258460 3.262144 7.163640 3.870314 35 H 2.115092 4.243271 4.325643 9.799700 5.695544 36 H 3.489288 1.080420 2.218687 6.602412 2.937554 37 H 4.832442 2.703507 2.724917 4.579733 2.162319 38 H 6.866604 5.049392 4.643390 2.671589 3.408892 39 H 6.175658 5.895901 4.630336 2.672340 3.408757 40 H 3.765726 4.052803 2.683279 4.591105 2.150094 41 H 4.918627 7.167831 6.348796 9.925414 7.015092 42 H 7.619876 9.992853 9.630228 14.043068 10.656782 43 H 6.470561 8.650121 8.610707 13.645238 9.842194 44 H 3.134957 4.706463 4.696890 9.677077 5.858738 45 H 2.596419 3.826558 3.443008 7.961722 4.354445 46 H 2.757394 4.843032 4.170920 8.502601 5.038420 47 H 2.724920 4.612338 4.438497 9.408340 5.589347 48 H 3.439517 5.760165 5.399984 10.182504 6.496375 21 22 23 24 25 21 C 0.000000 22 C 1.383756 0.000000 23 C 2.412623 1.403543 0.000000 24 C 2.786848 2.425604 1.402424 0.000000 25 C 2.412698 2.787750 2.413339 1.385209 0.000000 26 C 8.064192 9.118168 9.084868 7.972078 6.748633 27 C 8.781942 9.708457 9.479910 8.253946 7.150664 28 C 10.161654 11.094070 10.849656 9.605890 8.521358 29 C 10.883055 11.914434 11.799997 10.615000 9.450617 30 C 10.321085 11.447543 11.493863 10.405470 9.157794 31 C 8.956628 10.101968 10.202026 9.162072 7.886971 32 H 8.782072 9.338875 9.057789 8.167220 7.533547 33 H 9.071202 10.119375 10.290782 9.432795 8.303381 34 H 5.215380 6.098994 5.923830 4.781172 3.596960 35 H 6.807110 8.076646 8.404410 7.537563 6.160342 36 H 2.898871 4.228007 5.275720 5.301802 4.309592 37 H 1.085595 2.132060 3.390925 3.872363 3.401686 38 H 2.146904 1.084692 2.157881 3.407704 3.872426 39 H 3.871634 3.407862 2.156766 1.084798 2.148129 40 H 3.394238 3.872238 3.397443 2.143676 1.084517 41 H 8.377329 9.190080 8.827315 7.546032 6.542940 42 H 11.963070 12.986467 12.847486 11.643604 10.498014 43 H 11.023254 12.201366 12.334249 11.295904 10.016941 44 H 6.829183 8.009125 8.348139 7.578851 6.322086 45 H 5.346744 6.420348 6.666861 5.902807 4.717022 46 H 6.390601 7.368108 7.245934 6.088429 4.867591 47 H 6.781378 7.925306 8.076900 7.110004 5.810990 48 H 7.805525 8.896590 8.887530 7.766471 6.494137 26 27 28 29 30 26 C 0.000000 27 C 1.396209 0.000000 28 C 2.408490 1.386272 0.000000 29 C 2.827754 2.430830 1.386053 0.000000 30 C 2.444986 2.788561 2.382754 1.391490 0.000000 31 C 1.394317 2.379759 2.721317 2.395000 1.385330 32 H 5.234671 5.127919 5.770394 6.457457 6.535319 33 H 3.298707 4.058611 4.466122 4.273271 3.541980 34 H 3.193425 3.609691 4.995145 5.877431 5.633593 35 H 2.729388 3.996109 4.937542 4.988226 4.043624 36 H 7.229402 8.294162 9.567690 9.948255 9.087040 37 H 8.363024 9.217727 10.578421 11.183397 10.498559 38 H 10.099357 10.735365 12.121531 12.909951 12.395458 39 H 8.202053 8.302131 9.607917 10.712739 10.643216 40 H 5.922579 6.207403 7.559991 8.543340 8.345466 41 H 2.149339 1.082421 2.147304 3.405357 3.870863 42 H 3.911298 3.406330 2.147724 1.083761 2.165032 43 H 3.411621 3.871988 3.380561 2.165012 1.084003 44 H 2.842140 4.115069 5.081962 5.149322 4.197066 45 H 3.455813 4.442172 5.678627 6.137433 5.465974 46 H 3.396808 3.727929 4.830648 5.552219 5.338642 47 H 4.010338 4.707609 5.619392 5.953935 5.422881 48 H 2.669188 3.130943 3.892343 4.260550 3.931857 31 32 33 34 35 31 C 0.000000 32 H 5.957237 0.000000 33 H 2.980192 4.155103 0.000000 34 H 4.430754 5.194786 5.161062 0.000000 35 H 2.789155 7.066975 4.531743 3.525969 0.000000 36 H 7.725085 9.132395 8.071951 5.295407 5.182813 37 H 9.117193 9.239573 9.162456 5.759390 6.826440 38 H 11.036051 10.160144 10.937895 7.130677 8.950022 39 H 9.470991 8.180057 9.791717 5.042484 8.073209 40 H 7.130439 7.010494 7.752275 2.772221 5.608828 41 H 3.368777 4.920343 4.720945 3.172888 4.486018 42 H 3.389309 7.163582 5.040615 6.931218 5.990743 43 H 2.136448 7.286846 3.873796 6.554075 4.519990 44 H 2.923621 5.162559 2.576998 3.561909 2.504987 45 H 4.145152 4.678649 3.736896 2.419447 3.217438 46 H 4.346705 7.397651 6.390727 2.620865 3.061795 47 H 4.453832 8.574031 6.751668 3.912236 2.501883 48 H 3.153720 7.617817 5.770363 3.687246 2.486266 36 37 38 39 40 36 H 0.000000 37 H 2.231952 0.000000 38 H 4.674919 2.457058 0.000000 39 H 6.324791 4.957127 4.302564 0.000000 40 H 4.793229 4.297652 4.956923 2.475026 0.000000 41 H 8.241066 8.925383 10.240452 7.488643 5.549672 42 H 11.009212 12.265978 13.986409 11.703769 9.572053 43 H 9.564733 11.114459 13.115331 11.588731 9.250888 44 H 5.553672 6.834434 8.819645 8.119110 5.891783 45 H 4.710490 5.513533 7.267673 6.444797 4.363774 46 H 5.873033 6.831320 8.392262 6.314580 3.992731 47 H 5.530824 6.971117 8.852794 7.523856 5.156293 48 H 6.775825 8.096495 9.888693 8.023376 5.649891 41 42 43 44 45 41 H 0.000000 42 H 4.289359 0.000000 43 H 4.954390 2.524294 0.000000 44 H 4.583289 6.157056 4.663863 0.000000 45 H 4.489147 7.196695 6.135659 1.771628 0.000000 46 H 3.532571 6.511810 6.182145 4.703179 4.353507 47 H 4.859809 6.865436 6.018229 4.824567 4.899473 48 H 3.439321 5.158942 4.665196 4.436883 4.766873 46 47 48 46 H 0.000000 47 H 1.773842 0.000000 48 H 1.772328 1.769247 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2413783 0.0701317 0.0648958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.9280618964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.001741 0.000409 -0.000688 Rot= 1.000000 -0.000015 0.000006 0.000044 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= 39858075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2365 56. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2386 577. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28374564 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000147581 -0.000516189 -0.000222149 2 9 -0.000170042 -0.000221407 -0.000382709 3 9 0.000234839 -0.000170534 -0.000214415 4 8 0.000369088 0.000303171 0.001323224 5 7 -0.002787029 -0.000403086 -0.000107325 6 7 0.000819048 0.001290394 -0.000558154 7 7 0.003562975 0.000829892 0.000038769 8 7 -0.000090436 0.000265015 -0.000080807 9 7 0.034286800 -0.023662639 0.033165677 10 6 0.003071885 -0.000202440 0.000301337 11 6 -0.004548632 -0.000757744 0.001031016 12 6 -0.000282326 0.000051680 -0.000214538 13 6 0.000403436 0.000028594 0.000130591 14 6 -0.000118374 -0.000203173 -0.000145142 15 6 -0.000539000 0.000043402 -0.000070685 16 6 0.000348220 0.000875296 0.000367240 17 6 0.000034677 -0.000138014 -0.000090176 18 6 -0.000416323 -0.000058479 -0.000243613 19 6 -0.033336492 0.022891529 -0.032261556 20 6 -0.000210528 0.000326037 -0.000105691 21 6 -0.000333640 -0.000327013 0.000726529 22 6 -0.000267618 0.000249744 0.000025011 23 6 -0.000667298 0.000509929 -0.000852150 24 6 -0.000058255 0.000027362 -0.000177026 25 6 0.000841360 -0.000320918 -0.000265767 26 6 -0.000073823 -0.001814090 -0.000355262 27 6 -0.000502757 -0.000463983 0.000372187 28 6 0.000144636 -0.000148193 0.000133973 29 6 -0.000812566 0.000720610 0.000225170 30 6 0.000396713 0.000088951 -0.000180149 31 6 0.000080766 0.001296815 -0.000157898 32 1 0.000227697 0.000098767 0.000096401 33 1 -0.000123974 -0.000545077 -0.000608899 34 1 -0.000262519 -0.000136297 -0.001136549 35 1 0.000134013 -0.000026037 0.000129983 36 1 0.000055371 0.000192026 0.000093313 37 1 0.000074974 0.000127989 0.000062137 38 1 -0.000069560 0.000013294 0.000036918 39 1 0.000042507 0.000008131 -0.000069908 40 1 0.000047872 -0.000029904 -0.000048979 41 1 0.000233379 0.000239138 0.000211685 42 1 -0.000046531 0.000028069 0.000025326 43 1 -0.000029758 -0.000066696 -0.000057076 44 1 0.000007675 -0.000160597 0.000071252 45 1 0.000153458 -0.000067591 -0.000036168 46 1 0.000067610 0.000041249 -0.000073298 47 1 0.000108064 -0.000107502 0.000153760 48 1 0.000147998 0.000000519 -0.000005412 ------------------------------------------------------------------- Cartesian Forces: Max 0.034286800 RMS 0.006227966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053248063 RMS 0.003334810 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00328365 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29492 -0.00009 0.00000 -0.00009 -0.00009 3.29484 R2 3.23649 0.00003 0.00000 0.00003 0.00003 3.23652 R3 2.57187 -0.00015 0.00000 -0.00014 -0.00014 2.57174 R4 2.54467 0.00035 0.00000 0.00033 0.00033 2.54500 R5 2.66300 0.00002 0.00000 0.00002 0.00002 2.66302 R6 1.84036 -0.00093 0.00000 -0.00087 -0.00087 1.83949 R7 2.56294 0.00234 0.00000 0.00220 0.00220 2.56514 R8 2.55189 -0.00031 0.00000 -0.00029 -0.00029 2.55160 R9 2.73100 0.00034 0.00000 0.00032 0.00032 2.73131 R10 2.50661 0.00046 0.00000 0.00044 0.00044 2.50704 R11 2.56813 0.00045 0.00000 0.00042 0.00042 2.56855 R12 2.49081 0.00499 0.00000 0.00468 0.00468 2.49550 R13 2.47027 -0.00018 0.00000 -0.00016 -0.00016 2.47010 R14 2.60574 0.00001 0.00000 0.00001 0.00001 2.60575 R15 2.16803 0.05325 0.00000 0.05000 0.05000 2.21803 R16 2.04305 0.00025 0.00000 0.00024 0.00024 2.04329 R17 2.04450 0.00016 0.00000 0.00015 0.00015 2.04464 R18 2.92848 0.00012 0.00000 0.00011 0.00011 2.92859 R19 2.06416 -0.00009 0.00000 -0.00009 -0.00009 2.06407 R20 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 R21 2.95762 -0.00002 0.00000 -0.00002 -0.00002 2.95760 R22 2.87092 0.00015 0.00000 0.00014 0.00014 2.87106 R23 2.88664 0.00002 0.00000 0.00001 0.00001 2.88665 R24 2.83425 -0.00007 0.00000 -0.00007 -0.00007 2.83418 R25 2.06840 -0.00015 0.00000 -0.00014 -0.00014 2.06826 R26 2.06378 0.00001 0.00000 0.00001 0.00001 2.06380 R27 2.06429 -0.00002 0.00000 -0.00001 -0.00001 2.06428 R28 2.06572 0.00002 0.00000 0.00001 0.00001 2.06574 R29 2.59922 -0.00005 0.00000 -0.00005 -0.00005 2.59917 R30 2.04170 0.00003 0.00000 0.00003 0.00003 2.04173 R31 2.76545 0.00044 0.00000 0.00042 0.00042 2.76587 R32 2.68984 0.00152 0.00000 0.00142 0.00142 2.69126 R33 2.65155 0.00071 0.00000 0.00066 0.00066 2.65221 R34 2.65000 0.00090 0.00000 0.00085 0.00085 2.65085 R35 2.61492 -0.00007 0.00000 -0.00007 -0.00007 2.61485 R36 2.05148 0.00001 0.00000 0.00001 0.00001 2.05148 R37 2.65231 0.00047 0.00000 0.00044 0.00044 2.65276 R38 2.04977 0.00005 0.00000 0.00005 0.00005 2.04982 R39 2.65020 0.00026 0.00000 0.00024 0.00024 2.65044 R40 2.61767 -0.00008 0.00000 -0.00007 -0.00007 2.61759 R41 2.04997 0.00006 0.00000 0.00005 0.00005 2.05002 R42 2.04944 0.00005 0.00000 0.00005 0.00005 2.04949 R43 2.63845 -0.00039 0.00000 -0.00037 -0.00037 2.63808 R44 2.63488 0.00103 0.00000 0.00097 0.00097 2.63585 R45 2.61967 0.00034 0.00000 0.00031 0.00031 2.61999 R46 2.04548 0.00010 0.00000 0.00010 0.00010 2.04558 R47 2.61926 0.00068 0.00000 0.00063 0.00063 2.61989 R48 2.62954 -0.00066 0.00000 -0.00062 -0.00062 2.62891 R49 2.04801 -0.00002 0.00000 -0.00002 -0.00002 2.04799 R50 2.61789 -0.00012 0.00000 -0.00011 -0.00011 2.61778 R51 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A1 1.55966 -0.00001 0.00000 -0.00001 -0.00001 1.55965 A2 1.85925 -0.00012 0.00000 -0.00011 -0.00011 1.85914 A3 1.91728 -0.00104 0.00000 -0.00097 -0.00097 1.91630 A4 2.11930 0.00082 0.00000 0.00077 0.00077 2.12007 A5 2.24280 0.00021 0.00000 0.00020 0.00020 2.24299 A6 1.77041 0.00236 0.00000 0.00222 0.00222 1.77263 A7 1.77724 0.00090 0.00000 0.00085 0.00084 1.77808 A8 1.95368 0.00006 0.00000 0.00006 0.00006 1.95373 A9 2.02650 -0.00170 0.00000 -0.00160 -0.00160 2.02490 A10 2.11189 0.00088 0.00000 0.00083 0.00083 2.11272 A11 2.14478 0.00082 0.00000 0.00077 0.00077 2.14555 A12 1.93326 -0.00052 0.00000 -0.00049 -0.00049 1.93277 A13 2.13675 0.00001 0.00000 0.00001 0.00001 2.13675 A14 2.21238 0.00054 0.00000 0.00051 0.00051 2.21289 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.88070 0.00001 0.00000 0.00001 0.00001 1.88071 A17 1.88224 0.00005 0.00000 0.00005 0.00005 1.88229 A18 1.93002 -0.00006 0.00000 -0.00005 -0.00005 1.92997 A19 1.91168 -0.00003 0.00000 -0.00002 -0.00002 1.91166 A20 1.89088 0.00003 0.00000 0.00003 0.00003 1.89091 A21 1.91945 -0.00003 0.00000 -0.00002 -0.00002 1.91942 A22 1.92221 0.00000 0.00000 0.00000 0.00000 1.92221 A23 1.86333 -0.00002 0.00000 -0.00002 -0.00002 1.86331 A24 1.90800 -0.00002 0.00000 -0.00002 -0.00002 1.90798 A25 1.92172 -0.00001 0.00000 -0.00001 -0.00001 1.92170 A26 1.92888 0.00007 0.00000 0.00007 0.00007 1.92895 A27 1.93681 0.00004 0.00000 0.00004 0.00004 1.93686 A28 1.92191 -0.00004 0.00000 -0.00004 -0.00004 1.92188 A29 1.88201 0.00007 0.00000 0.00006 0.00006 1.88207 A30 1.92730 -0.00003 0.00000 -0.00003 -0.00003 1.92727 A31 1.90588 -0.00002 0.00000 -0.00002 -0.00002 1.90586 A32 1.88865 -0.00001 0.00000 -0.00001 -0.00001 1.88864 A33 1.92625 -0.00004 0.00000 -0.00004 -0.00004 1.92621 A34 1.93168 0.00004 0.00000 0.00004 0.00004 1.93172 A35 1.93095 0.00001 0.00000 0.00001 0.00001 1.93097 A36 1.89521 -0.00003 0.00000 -0.00003 -0.00003 1.89517 A37 1.89187 -0.00007 0.00000 -0.00007 -0.00007 1.89180 A38 1.88672 0.00010 0.00000 0.00009 0.00009 1.88681 A39 1.98730 0.00002 0.00000 0.00002 0.00002 1.98732 A40 2.13883 0.00008 0.00000 0.00007 0.00007 2.13890 A41 2.15661 -0.00008 0.00000 -0.00008 -0.00008 2.15654 A42 1.93177 -0.00001 0.00000 -0.00000 -0.00000 1.93176 A43 2.10268 -0.00001 0.00000 -0.00000 -0.00000 2.10268 A44 2.24844 0.00001 0.00000 0.00001 0.00001 2.24845 A45 1.99232 -0.00006 0.00000 -0.00005 -0.00005 1.99226 A46 2.08770 0.00001 0.00000 0.00001 0.00001 2.08771 A47 2.20316 0.00004 0.00000 0.00004 0.00004 2.20320 A48 2.11627 0.00002 0.00000 0.00002 0.00002 2.11628 A49 2.09636 0.00005 0.00000 0.00005 0.00005 2.09641 A50 2.07055 -0.00007 0.00000 -0.00007 -0.00007 2.07048 A51 2.11148 -0.00009 0.00000 -0.00008 -0.00008 2.11140 A52 2.09632 0.00008 0.00000 0.00007 0.00007 2.09639 A53 2.07535 0.00001 0.00000 0.00001 0.00001 2.07536 A54 2.09257 0.00008 0.00000 0.00008 0.00008 2.09265 A55 2.10091 -0.00011 0.00000 -0.00010 -0.00010 2.10081 A56 2.08968 0.00002 0.00000 0.00002 0.00002 2.08970 A57 2.09661 -0.00002 0.00000 -0.00002 -0.00002 2.09660 A58 2.09848 -0.00005 0.00000 -0.00005 -0.00005 2.09843 A59 2.08809 0.00007 0.00000 0.00007 0.00007 2.08816 A60 2.09319 0.00006 0.00000 0.00006 0.00006 2.09325 A61 2.08936 0.00003 0.00000 0.00002 0.00002 2.08938 A62 2.10063 -0.00009 0.00000 -0.00008 -0.00008 2.10055 A63 2.11047 -0.00006 0.00000 -0.00006 -0.00006 2.11042 A64 2.07905 0.00008 0.00000 0.00007 0.00007 2.07912 A65 2.09366 -0.00002 0.00000 -0.00002 -0.00002 2.09364 A66 2.10573 -0.00042 0.00000 -0.00039 -0.00039 2.10533 A67 2.13479 0.00056 0.00000 0.00052 0.00052 2.13531 A68 2.04264 -0.00014 0.00000 -0.00013 -0.00013 2.04251 A69 2.09265 -0.00008 0.00000 -0.00007 -0.00007 2.09258 A70 2.08956 -0.00002 0.00000 -0.00002 -0.00002 2.08955 A71 2.10095 0.00010 0.00000 0.00009 0.00009 2.10104 A72 2.06996 -0.00003 0.00000 -0.00003 -0.00003 2.06993 A73 2.07481 0.00001 0.00000 0.00001 0.00001 2.07482 A74 2.13842 0.00002 0.00000 0.00002 0.00002 2.13843 A75 2.06219 0.00008 0.00000 0.00007 0.00007 2.06227 A76 2.10013 0.00002 0.00000 0.00002 0.00002 2.10014 A77 2.12084 -0.00009 0.00000 -0.00009 -0.00009 2.12075 A78 2.08036 -0.00001 0.00000 -0.00001 -0.00001 2.08035 A79 2.12047 -0.00003 0.00000 -0.00003 -0.00003 2.12044 A80 2.08233 0.00004 0.00000 0.00004 0.00004 2.08237 A81 2.07847 0.00025 0.00000 0.00023 0.00023 2.07871 A82 2.05429 -0.00037 0.00000 -0.00035 -0.00035 2.05394 A83 2.15005 0.00013 0.00000 0.00012 0.00012 2.15017 A84 3.14139 -0.00003 0.00000 -0.00003 -0.00003 3.14136 A85 3.14397 -0.00012 0.00000 -0.00011 -0.00011 3.14386 D1 -0.00483 0.00010 0.00000 0.00010 0.00010 -0.00473 D2 -3.11572 -0.00023 0.00000 -0.00022 -0.00022 -3.11594 D3 0.00809 -0.00015 0.00000 -0.00014 -0.00014 0.00795 D4 -3.10972 -0.00010 0.00000 -0.00009 -0.00009 -3.10981 D5 1.17534 0.00042 0.00000 0.00040 0.00040 1.17574 D6 -0.92856 0.00046 0.00000 0.00043 0.00043 -0.92813 D7 -3.02327 0.00038 0.00000 0.00036 0.00036 -3.02291 D8 0.01072 -0.00017 0.00000 -0.00016 -0.00016 0.01055 D9 3.06616 -0.00031 0.00000 -0.00029 -0.00029 3.06587 D10 -0.01390 0.00024 0.00000 0.00023 0.00023 -0.01367 D11 -3.11519 -0.00043 0.00000 -0.00040 -0.00040 -3.11560 D12 -3.06154 0.00036 0.00000 0.00034 0.00034 -3.06120 D13 0.12035 -0.00031 0.00000 -0.00029 -0.00029 0.12006 D14 -1.39495 0.00005 0.00000 0.00005 0.00005 -1.39490 D15 2.75454 0.00012 0.00000 0.00011 0.00011 2.75465 D16 0.71679 0.00005 0.00000 0.00005 0.00005 0.71684 D17 1.64305 -0.00017 0.00000 -0.00016 -0.00016 1.64290 D18 -0.49065 -0.00010 0.00000 -0.00009 -0.00009 -0.49074 D19 -2.52840 -0.00017 0.00000 -0.00016 -0.00016 -2.52856 D20 -0.00465 0.00009 0.00000 0.00008 0.00008 -0.00457 D21 3.13101 -0.00001 0.00000 -0.00001 -0.00001 3.13100 D22 -0.00323 0.00004 0.00000 0.00004 0.00004 -0.00319 D23 -3.13876 0.00014 0.00000 0.00013 0.00013 -3.13863 D24 0.01005 -0.00015 0.00000 -0.00014 -0.00014 0.00991 D25 3.10919 0.00054 0.00000 0.00051 0.00051 3.10969 D26 0.00011 -0.00003 0.00000 -0.00003 -0.00003 0.00008 D27 3.11064 0.00032 0.00000 0.00030 0.00030 3.11094 D28 0.00640 -0.00009 0.00000 -0.00008 -0.00008 0.00631 D29 -3.13941 -0.00012 0.00000 -0.00011 -0.00011 -3.13952 D30 1.15116 0.00012 0.00000 0.00011 0.00011 1.15127 D31 -3.01957 0.00009 0.00000 0.00009 0.00009 -3.01949 D32 -0.89743 0.00017 0.00000 0.00016 0.00016 -0.89727 D33 -3.02637 0.00009 0.00000 0.00008 0.00008 -3.02628 D34 -0.91392 0.00007 0.00000 0.00006 0.00006 -0.91386 D35 1.20823 0.00014 0.00000 0.00013 0.00013 1.20836 D36 -0.94368 0.00007 0.00000 0.00007 0.00007 -0.94361 D37 1.16878 0.00005 0.00000 0.00005 0.00005 1.16882 D38 -2.99227 0.00012 0.00000 0.00012 0.00012 -2.99215 D39 -0.97729 -0.00001 0.00000 -0.00001 -0.00001 -0.97730 D40 1.16208 -0.00005 0.00000 -0.00005 -0.00005 1.16204 D41 -3.06390 -0.00005 0.00000 -0.00005 -0.00005 -3.06395 D42 -3.08807 0.00003 0.00000 0.00003 0.00003 -3.08804 D43 -0.94869 -0.00001 0.00000 -0.00001 -0.00001 -0.94870 D44 1.10851 -0.00001 0.00000 -0.00001 -0.00001 1.10850 D45 1.07730 0.00001 0.00000 0.00001 0.00001 1.07731 D46 -3.06650 -0.00003 0.00000 -0.00003 -0.00003 -3.06653 D47 -1.00930 -0.00003 0.00000 -0.00003 -0.00003 -1.00933 D48 -0.00157 -0.00004 0.00000 -0.00003 -0.00003 -0.00160 D49 -3.13587 0.00032 0.00000 0.00030 0.00030 -3.13557 D50 2.08154 -0.00009 0.00000 -0.00008 -0.00008 2.08146 D51 -1.05276 0.00027 0.00000 0.00025 0.00025 -1.05251 D52 -2.09198 -0.00007 0.00000 -0.00006 -0.00006 -2.09204 D53 1.05691 0.00029 0.00000 0.00027 0.00027 1.05718 D54 1.04603 -0.00010 0.00000 -0.00010 -0.00010 1.04593 D55 -3.13870 -0.00015 0.00000 -0.00014 -0.00014 -3.13884 D56 -1.04779 0.00001 0.00000 0.00000 0.00000 -1.04778 D57 -1.09023 -0.00006 0.00000 -0.00006 -0.00006 -1.09028 D58 1.00823 -0.00011 0.00000 -0.00010 -0.00010 1.00813 D59 3.09914 0.00005 0.00000 0.00005 0.00005 3.09919 D60 3.11829 -0.00001 0.00000 -0.00001 -0.00001 3.11828 D61 -1.06643 -0.00006 0.00000 -0.00005 -0.00005 -1.06649 D62 1.02447 0.00010 0.00000 0.00009 0.00009 1.02457 D63 2.20223 0.00034 0.00000 0.00032 0.00032 2.20255 D64 -0.90567 -0.00004 0.00000 -0.00003 -0.00003 -0.90570 D65 -1.93598 0.00034 0.00000 0.00032 0.00032 -1.93566 D66 1.23930 -0.00003 0.00000 -0.00003 -0.00003 1.23927 D67 0.14913 0.00029 0.00000 0.00027 0.00027 0.14941 D68 -2.95876 -0.00008 0.00000 -0.00008 -0.00008 -2.95884 D69 -0.00994 0.00017 0.00000 0.00016 0.00016 -0.00978 D70 3.13619 0.00020 0.00000 0.00019 0.00019 3.13638 D71 3.10534 0.00011 0.00000 0.00010 0.00010 3.10545 D72 -0.03171 0.00014 0.00000 0.00013 0.00013 -0.03158 D73 3.00362 0.00006 0.00000 0.00006 0.00006 3.00367 D74 -0.13309 -0.00005 0.00000 -0.00004 -0.00004 -0.13313 D75 -0.14274 0.00003 0.00000 0.00002 0.00002 -0.14272 D76 3.00374 -0.00008 0.00000 -0.00007 -0.00007 3.00366 D77 -3.14028 -0.00011 0.00000 -0.00010 -0.00010 -3.14038 D78 -0.00703 -0.00016 0.00000 -0.00015 -0.00015 -0.00718 D79 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00351 D80 3.12975 -0.00005 0.00000 -0.00005 -0.00005 3.12970 D81 3.13766 0.00013 0.00000 0.00012 0.00012 3.13779 D82 -0.00806 0.00008 0.00000 0.00007 0.00007 -0.00799 D83 0.00083 0.00003 0.00000 0.00003 0.00003 0.00086 D84 3.13829 -0.00003 0.00000 -0.00003 -0.00003 3.13827 D85 0.00436 -0.00004 0.00000 -0.00004 -0.00004 0.00432 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13910 D87 -3.12899 0.00001 0.00000 0.00001 0.00001 -3.12898 D88 0.00575 0.00005 0.00000 0.00005 0.00005 0.00579 D89 3.13779 0.00006 0.00000 0.00005 0.00005 3.13784 D90 -0.00251 0.00006 0.00000 0.00005 0.00005 -0.00246 D91 0.00301 0.00002 0.00000 0.00001 0.00001 0.00302 D92 -3.13729 0.00001 0.00000 0.00001 0.00001 -3.13728 D93 -3.14042 -0.00003 0.00000 -0.00003 -0.00003 -3.14045 D94 0.00273 -0.00002 0.00000 -0.00001 -0.00001 0.00272 D95 -0.00012 -0.00003 0.00000 -0.00003 -0.00003 -0.00015 D96 -3.14016 -0.00001 0.00000 -0.00001 -0.00001 -3.14017 D97 0.00095 -0.00001 0.00000 -0.00001 -0.00001 0.00093 D98 -3.13649 0.00004 0.00000 0.00004 0.00004 -3.13644 D99 3.14097 -0.00003 0.00000 -0.00003 -0.00003 3.14095 D100 0.00354 0.00003 0.00000 0.00003 0.00003 0.00357 D101 -3.14003 0.00033 0.00000 0.00031 0.00031 -3.13971 D102 0.00894 0.00009 0.00000 0.00009 0.00009 0.00902 D103 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D104 -3.13958 -0.00024 0.00000 -0.00023 -0.00023 -3.13980 D105 0.03117 -0.00050 0.00000 -0.00047 -0.00047 0.03071 D106 -3.14054 -0.00036 0.00000 -0.00033 -0.00033 -3.14087 D107 -3.10338 -0.00016 0.00000 -0.00015 -0.00015 -3.10352 D108 0.00810 -0.00001 0.00000 -0.00001 -0.00001 0.00808 D109 3.14116 -0.00001 0.00000 -0.00001 -0.00001 3.14115 D110 -0.00314 0.00005 0.00000 0.00004 0.00004 -0.00309 D111 -0.00785 0.00023 0.00000 0.00022 0.00022 -0.00763 D112 3.13104 0.00029 0.00000 0.00027 0.00027 3.13131 D113 -3.13520 -0.00002 0.00000 -0.00002 -0.00002 -3.13522 D114 -0.00101 0.00004 0.00000 0.00004 0.00004 -0.00097 D115 0.00911 -0.00007 0.00000 -0.00007 -0.00007 0.00904 D116 -3.13989 -0.00001 0.00000 -0.00001 -0.00001 -3.13990 D117 -0.00635 0.00006 0.00000 0.00005 0.00005 -0.00630 D118 3.12753 0.00011 0.00000 0.00011 0.00011 3.12763 D119 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00657 0.00005 0.00000 0.00005 0.00005 -0.00653 D121 3.10965 0.00013 0.00000 0.00013 0.00013 3.10977 D122 -0.00222 -0.00001 0.00000 -0.00001 -0.00001 -0.00223 D123 -0.02440 0.00008 0.00000 0.00008 0.00008 -0.02433 D124 -3.13627 -0.00007 0.00000 -0.00006 -0.00006 -3.13633 Item Value Threshold Converged? Maximum Force 0.053248 0.000002 NO RMS Force 0.003335 0.000001 NO Maximum Displacement 0.031942 0.000006 NO RMS Displacement 0.003284 0.000004 NO Predicted change in Energy=-1.683524D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.864359 8.179390 6.733924 2 9 0 -1.877614 10.879205 2.964597 3 9 0 2.388222 9.433524 -0.064781 4 8 0 1.176598 8.340203 4.438828 5 7 0 1.096275 11.253141 4.985926 6 7 0 2.344350 11.001799 5.456781 7 7 0 2.314564 12.912959 4.217373 8 7 0 -0.471445 7.277574 6.502953 9 7 0 3.558937 3.981437 12.087566 10 6 0 3.025385 12.029544 4.966899 11 6 0 1.105205 12.383395 4.247268 12 6 0 0.008735 10.325044 5.197883 13 6 0 0.037036 9.135540 4.204916 14 6 0 -1.262095 8.281159 4.383263 15 6 0 -1.238543 7.053945 3.473976 16 6 0 -1.414673 7.867546 5.816789 17 6 0 -2.130044 7.459018 8.103288 18 6 0 -0.854253 7.039685 7.806121 19 6 0 2.803708 4.504443 11.356990 20 6 0 0.078058 6.386528 8.726125 21 6 0 -0.208499 6.274553 10.095479 22 6 0 0.677769 5.657129 10.960347 23 6 0 1.885977 5.136804 10.470361 24 6 0 2.184344 5.244671 9.104164 25 6 0 1.287901 5.862141 8.247533 26 6 0 0.145755 9.648149 2.778845 27 6 0 1.237991 9.303652 1.980599 28 6 0 1.322978 9.781820 0.682005 29 6 0 0.353105 10.600514 0.124187 30 6 0 -0.736979 10.957290 0.911432 31 6 0 -0.817915 10.480483 2.209536 32 1 0 4.081694 12.144868 5.167004 33 1 0 0.209952 12.786387 3.792521 34 1 0 1.050843 7.925990 5.310696 35 1 0 -2.116611 8.910685 4.116099 36 1 0 -2.675336 7.364309 9.031206 37 1 0 -1.132734 6.681734 10.493622 38 1 0 0.447372 5.578071 12.017361 39 1 0 3.117111 4.841791 8.724056 40 1 0 1.516087 5.941497 7.190239 41 1 0 2.010956 8.658468 2.378102 42 1 0 0.454754 10.952802 -0.895655 43 1 0 -1.520007 11.605107 0.534257 44 1 0 -0.926730 10.881087 5.104326 45 1 0 0.084214 9.948666 6.221097 46 1 0 -0.378347 6.423385 3.708858 47 1 0 -2.148401 6.462771 3.600238 48 1 0 -1.170651 7.353106 2.424760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.740305 0.000000 3 F 8.682445 5.428119 0.000000 4 O 4.650017 4.236519 4.790185 0.000000 5 N 5.309431 3.615192 5.521755 2.964958 0.000000 6 N 6.060342 4.904181 5.740127 3.079606 1.357413 7 N 7.453922 4.824930 5.518037 4.717426 2.197703 8 N 2.567616 5.241089 7.480705 2.847076 4.534782 9 N 9.356443 12.663484 13.370690 9.120174 10.458282 10 C 7.255009 5.419584 5.697640 4.160302 2.079575 11 C 6.294010 3.578413 5.379743 4.048357 1.350249 12 C 3.901016 2.975394 5.844005 2.424802 1.445348 13 C 3.965879 2.871348 4.883358 1.409211 2.493230 14 C 2.846615 3.023461 5.868377 2.440040 3.841587 15 C 3.812764 3.911584 5.598091 2.901431 5.036925 16 C 1.743552 4.173655 7.176849 2.972686 4.296212 17 C 1.712692 6.177989 9.541004 5.013844 5.875580 18 C 2.547363 6.263348 8.842805 4.141783 5.432427 19 C 8.185655 11.531895 12.446900 8.075983 9.436668 20 C 3.980079 7.563332 9.586505 4.837826 6.221718 21 C 4.688501 8.650909 10.952303 6.179248 7.252330 22 C 6.063919 9.885953 11.778805 7.069507 8.196597 23 C 6.766386 10.172329 11.388734 6.866177 8.253014 24 C 6.302381 9.270477 10.082539 5.688869 7.365153 25 C 4.990182 7.943603 9.113728 4.545263 6.303783 26 C 5.182730 2.375715 3.627800 2.351362 2.889757 27 C 6.378663 3.627342 2.350208 2.641002 3.585050 28 C 7.531752 4.081454 1.346753 4.026587 4.554110 29 C 7.739673 3.622389 2.353567 4.939966 4.961323 30 C 6.792930 2.350029 3.611334 4.790975 4.477706 31 C 5.472938 1.360904 4.067918 3.678127 3.459691 32 H 8.150332 6.478105 6.131134 4.842034 3.121008 33 H 6.271177 2.946308 5.555657 4.595723 2.135563 34 H 4.173559 4.775094 5.740818 0.973417 3.343273 35 H 2.819030 2.293065 6.168196 3.357801 4.070176 36 H 2.444911 7.056528 10.614059 6.072865 6.761091 37 H 4.401911 8.652156 11.465136 6.689100 7.496729 38 H 6.756414 10.745237 12.830026 8.099094 9.059171 39 H 7.132894 9.724660 9.942784 5.862394 7.691736 40 H 4.940110 7.331726 8.098776 3.665966 5.766177 41 H 6.555257 4.516262 2.590505 2.245893 3.790741 42 H 8.770337 4.510754 2.595546 5.983598 5.924082 43 H 7.209626 2.561518 4.510973 5.759944 5.175536 44 H 3.702589 2.341500 6.309042 3.364962 2.060337 45 H 3.476696 3.914008 6.714617 2.637600 2.061933 46 H 4.291251 4.759838 5.563739 2.573888 5.208834 47 H 3.644086 4.470151 6.545127 3.909425 5.949428 48 H 4.703221 3.636563 4.815759 3.246599 5.187369 6 7 8 9 10 6 N 0.000000 7 N 2.278058 0.000000 8 N 4.784666 6.689042 0.000000 9 N 9.732832 11.969147 7.635208 0.000000 10 C 1.326670 1.359219 6.096598 10.759210 0.000000 11 C 2.215223 1.320560 5.800289 11.750914 2.080906 12 C 2.445430 3.602159 3.349754 10.015639 3.472586 13 C 3.220836 4.410916 2.998594 10.055085 4.229197 14 C 4.643358 5.854364 2.474954 10.054166 5.724816 15 C 5.688075 6.892405 3.132596 10.327152 6.720602 16 C 4.907484 6.474683 1.307121 8.897263 6.144807 17 C 6.290906 8.037434 2.311913 7.767402 7.570013 18 C 5.607924 7.577325 1.378905 6.867307 6.929031 19 C 8.788578 11.041582 6.479086 1.173733 9.874693 20 C 6.093064 8.241669 2.457318 5.403727 7.393386 21 C 7.097987 9.218807 3.739175 4.839459 8.359442 22 C 7.850620 10.039614 4.880051 3.518479 9.057616 23 C 7.729441 9.987599 5.087304 2.597887 8.893606 24 C 6.817150 9.093972 4.237004 3.519369 7.991171 25 C 5.943103 8.185979 2.853473 4.841539 7.198491 26 C 3.719884 4.175175 4.457527 11.419883 4.330231 27 C 4.023876 4.380555 5.242028 11.656052 4.420776 28 C 5.032896 4.825568 6.585942 12.989641 5.129403 29 C 5.706368 5.094005 7.239507 14.043218 5.712710 30 C 5.491518 4.905691 6.698950 13.857250 5.634885 31 C 4.562487 4.445309 5.367690 12.608327 4.977308 32 H 2.099747 2.148141 6.797528 10.714899 1.081263 33 H 3.241940 2.150793 6.177197 12.551917 3.143031 34 H 3.339926 5.259487 2.039432 8.232617 4.566856 35 H 5.105914 5.971914 3.327265 10.956898 6.073818 36 H 7.155774 8.880293 3.355103 7.723426 8.413159 37 H 7.491518 9.492277 4.088736 5.643053 8.742637 38 H 8.721042 10.868616 5.843050 3.498000 9.898318 39 H 7.015551 9.278903 4.872789 3.499802 8.111008 40 H 5.412722 7.620812 2.491535 5.656756 6.654738 41 H 3.883377 4.644975 5.008351 10.887816 4.369793 42 H 6.627701 5.783093 8.312915 15.059877 6.491306 43 H 6.287169 5.475377 7.446634 14.744320 6.363101 44 H 3.292228 3.926980 3.892139 10.793147 4.117895 45 H 2.607965 4.216207 2.742796 9.060738 3.814912 46 H 5.606264 7.044496 2.923231 9.574344 6.678105 47 H 6.650891 7.867899 3.449905 10.524517 7.721709 48 H 5.904350 6.802363 4.138388 11.274173 6.777777 11 12 13 14 15 11 C 0.000000 12 C 2.518477 0.000000 13 C 3.419260 1.549743 0.000000 14 C 4.738244 2.540882 1.565094 0.000000 15 C 5.873174 3.902262 2.548414 1.527550 0.000000 16 C 5.404265 2.906618 2.512648 1.499784 2.486311 17 C 7.041678 4.607587 4.764899 3.907408 4.731743 18 C 6.712686 4.282667 4.260948 3.663816 4.349180 19 C 10.747602 8.923333 8.958442 8.912194 9.218550 20 C 7.554973 5.288214 5.291510 4.924032 5.455636 21 C 8.558349 6.359254 6.553187 6.145400 6.746314 22 C 9.512665 7.446008 7.625335 7.342115 7.852968 23 C 9.583819 7.631573 7.659261 7.539900 7.898574 24 C 8.701458 6.767754 6.614561 6.586737 6.832909 25 C 7.652598 5.554650 5.350005 5.223668 5.530838 26 C 3.249367 2.515693 1.519298 2.534731 3.021486 27 C 3.826257 3.592385 2.533405 3.615068 3.663956 28 C 4.418905 4.734499 3.805552 4.757509 4.668810 29 C 4.554570 5.092825 4.347229 5.111556 5.131528 30 C 4.068811 4.396532 3.842514 4.414865 4.696200 31 C 3.387007 3.104469 2.553694 3.124006 3.676533 32 H 3.124467 4.461133 5.132340 6.640676 7.555710 33 H 1.081978 2.841433 3.678131 4.776294 5.921190 34 H 4.582827 2.618049 1.927062 2.517134 3.061910 35 H 4.738884 2.772681 2.167174 1.094476 2.151931 36 H 7.897454 5.537558 5.812684 4.943808 5.748348 37 H 8.748385 6.528515 6.851083 6.317545 7.030303 38 H 10.349857 8.320544 8.594083 8.276982 8.832325 39 H 8.998067 7.222324 6.953112 7.060395 7.171380 40 H 7.094220 5.045501 4.615371 4.590362 4.757745 41 H 4.264886 3.838949 2.731521 3.856928 3.786116 42 H 5.377670 6.142005 5.430723 6.160537 6.096065 43 H 4.613450 5.071984 4.690084 5.092151 5.425333 44 H 2.668377 1.092260 2.187400 2.718829 4.171605 45 H 3.296412 1.092851 2.174484 2.823254 4.204256 46 H 6.165431 4.194041 2.788262 2.164984 1.092115 47 H 6.786634 4.703495 3.505063 2.169147 1.092369 48 H 5.814195 4.232444 2.793660 2.169188 1.093142 16 17 18 19 20 16 C 0.000000 17 C 2.430377 0.000000 18 C 2.226402 1.375424 0.000000 19 C 7.732983 6.607419 5.693575 0.000000 20 C 3.589693 2.532562 1.463634 4.229995 0.000000 21 C 4.722253 3.010667 2.498717 3.714578 1.403489 22 C 5.976659 4.392425 3.769310 2.450638 2.425577 23 C 6.325107 5.208083 4.269425 1.424156 2.805841 24 C 5.535271 4.951669 3.760327 2.450872 2.425529 25 C 4.151394 3.775337 2.484005 3.716145 1.402767 26 C 3.851569 6.190416 5.751313 10.349251 6.783281 27 C 4.880100 7.227286 6.590883 10.648971 7.440241 28 C 6.125780 8.508479 7.938051 11.999940 8.819620 29 C 6.557428 8.927546 8.552738 13.013200 9.582623 30 C 5.836807 8.117964 7.930833 12.778317 9.089862 31 C 4.493977 6.751833 6.569793 11.511087 7.747849 32 H 6.994837 8.316528 7.575711 9.915910 7.864790 33 H 5.561660 7.241488 7.089859 11.512574 8.081834 34 H 2.517601 4.258483 3.262219 7.164997 3.870583 35 H 2.114994 4.243253 4.325557 9.800765 5.695637 36 H 3.489269 1.080437 2.218683 6.603637 2.937738 37 H 4.833053 2.704161 2.725498 4.580565 2.162685 38 H 6.867023 5.049852 4.643823 2.672280 3.409140 39 H 6.176120 5.896428 4.630883 2.672894 3.409114 40 H 3.766348 4.053492 2.683996 4.591830 2.150564 41 H 4.917830 7.166890 6.347698 9.924959 7.013929 42 H 7.620398 9.993432 9.630519 14.043726 10.656989 43 H 6.471909 8.651731 8.611987 13.647179 9.843480 44 H 3.134824 4.706623 4.696948 9.678510 5.859018 45 H 2.596380 3.826739 3.443137 7.963203 4.354771 46 H 2.757345 4.842726 4.170597 8.503042 5.038118 47 H 2.724858 4.611974 4.438141 9.408806 5.589065 48 H 3.439485 5.759977 5.399758 10.183081 6.496210 21 22 23 24 25 21 C 0.000000 22 C 1.383720 0.000000 23 C 2.412849 1.403778 0.000000 24 C 2.787303 2.425965 1.402553 0.000000 25 C 2.413339 2.788127 2.413457 1.385170 0.000000 26 C 8.064725 9.118567 9.085155 7.972210 6.748697 27 C 8.781746 9.708082 9.479377 8.253247 7.149892 28 C 10.161684 11.093858 10.849196 9.605229 8.520700 29 C 10.883749 11.914899 11.800218 10.615011 9.450649 30 C 10.322502 11.448752 11.494829 10.406200 9.158551 31 C 8.958199 10.103391 10.203292 9.163142 7.888026 32 H 8.783861 9.340251 9.058683 8.167857 7.534427 33 H 9.072285 10.120420 10.291683 9.433412 8.303872 34 H 5.216065 6.099629 5.924453 4.781703 3.597315 35 H 6.807574 8.076999 8.404733 7.537815 6.160606 36 H 2.899229 4.228399 5.276222 5.302327 4.310209 37 H 1.085599 2.132034 3.391160 3.872822 3.402371 38 H 2.146832 1.084717 2.158126 3.408071 3.872828 39 H 3.872117 3.408249 2.156920 1.084826 2.148068 40 H 3.394929 3.872642 3.397580 2.143652 1.084544 41 H 8.376571 9.189143 8.826233 7.544798 6.541595 42 H 11.963735 12.986866 12.847590 11.643480 10.497945 43 H 11.025055 12.202952 12.335552 11.296932 10.018016 44 H 6.829906 8.009815 8.348799 7.579358 6.322513 45 H 5.347488 6.421066 6.667579 5.903405 4.717520 46 H 6.390613 7.367946 7.245715 6.088191 4.867335 47 H 6.781357 7.925119 8.076694 7.109827 5.810876 48 H 7.805699 8.896586 8.887444 7.766333 6.494008 26 27 28 29 30 26 C 0.000000 27 C 1.396014 0.000000 28 C 2.408414 1.386439 0.000000 29 C 2.827932 2.431283 1.386389 0.000000 30 C 2.445465 2.788932 2.382811 1.391160 0.000000 31 C 1.394830 2.379935 2.721195 2.394655 1.385269 32 H 5.237225 5.129555 5.771458 6.458901 6.537572 33 H 3.298515 4.058247 4.465598 4.272611 3.541603 34 H 3.193007 3.608674 4.994291 5.877057 5.633704 35 H 2.729542 3.996015 4.937879 4.989026 4.044981 36 H 7.229557 8.293747 9.567655 9.948842 9.088315 37 H 8.363727 9.217719 10.578699 11.184352 10.500255 38 H 10.099837 10.735066 12.121406 12.910516 12.396788 39 H 8.202169 8.301417 9.607153 10.712626 10.643798 40 H 5.922624 6.206591 7.559264 8.543304 8.346131 41 H 2.149195 1.082472 2.147552 3.405898 3.871285 42 H 3.911464 3.406757 2.148028 1.083752 2.164673 43 H 3.412129 3.872358 3.380646 2.164697 1.084003 44 H 2.842222 4.114850 5.081978 5.149610 4.197878 45 H 3.455893 4.441741 5.678372 6.137549 5.466646 46 H 3.396868 3.727649 4.830676 5.552774 5.339523 47 H 4.010545 4.707599 5.619843 5.954946 5.424250 48 H 2.669367 3.131049 3.892817 4.261470 3.932985 31 32 33 34 35 31 C 0.000000 32 H 5.960114 0.000000 33 H 2.979856 4.158261 0.000000 34 H 4.431127 5.196695 5.160951 0.000000 35 H 2.790316 7.069888 4.531960 3.525543 0.000000 36 H 7.726302 9.134728 8.072647 5.295478 5.182830 37 H 9.118974 9.241696 9.163751 5.760113 6.827080 38 H 11.037574 10.161620 10.939113 7.131357 8.950434 39 H 9.471972 8.180341 9.792253 5.043091 8.073476 40 H 7.131434 7.011250 7.752612 2.772606 5.609180 41 H 3.369074 4.921475 4.720584 3.171506 4.485650 42 H 3.388950 7.164604 5.039936 6.930780 5.991648 43 H 2.136416 7.289221 3.873560 6.554354 4.521664 44 H 2.924403 5.165789 2.577410 3.561739 2.504974 45 H 4.145996 4.681266 3.737171 2.419591 3.217460 46 H 4.347555 7.399562 6.390688 2.620361 3.061711 47 H 4.454914 8.576425 6.751809 3.911757 2.501881 48 H 3.154557 7.620237 5.770388 3.686714 2.486266 36 37 38 39 40 36 H 0.000000 37 H 2.232529 0.000000 38 H 4.675369 2.456948 0.000000 39 H 6.325336 4.957614 4.302961 0.000000 40 H 4.793910 4.298435 4.957352 2.474920 0.000000 41 H 8.240143 8.924792 10.239578 7.487439 5.548287 42 H 11.009873 12.266938 13.986915 11.703480 9.571901 43 H 9.566468 11.116588 13.117067 11.589570 9.251835 44 H 5.553894 6.835314 8.820442 8.119618 5.892193 45 H 4.710704 5.514370 7.268471 6.445420 4.364275 46 H 5.872724 6.831462 8.392116 6.314418 3.992632 47 H 5.530447 6.971245 8.852610 7.523743 5.156385 48 H 6.775642 8.096833 9.888718 8.023262 5.649866 41 42 43 44 45 41 H 0.000000 42 H 4.289897 0.000000 43 H 4.954811 2.523852 0.000000 44 H 4.582830 6.157387 4.664946 0.000000 45 H 4.488379 7.196787 6.136569 1.771608 0.000000 46 H 3.532036 6.512390 6.183181 4.703102 4.353495 47 H 4.859522 6.866575 6.019862 4.824550 4.899483 48 H 3.439298 5.159933 4.666430 4.436916 4.766948 46 47 48 46 H 0.000000 47 H 1.773821 0.000000 48 H 1.772297 1.769305 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2411358 0.0700755 0.0648328 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.6999752891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000583 -0.000176 0.000239 Rot= 1.000000 -0.000001 -0.000013 -0.000017 Ang= -0.00 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= 39901827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3430 3358. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3167 1805. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28480842 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 -0.000170803 -0.000519663 -0.000150524 2 9 -0.000166306 -0.000260741 -0.000266237 3 9 0.000103543 -0.000124245 -0.000130723 4 8 0.000370238 0.000495044 0.000967098 5 7 -0.001337854 0.000061833 -0.000030034 6 7 0.000440230 0.000727873 -0.000312606 7 7 0.001555590 0.000196748 -0.000046498 8 7 -0.000002718 0.000199397 -0.000039675 9 7 -0.006714735 0.004723737 -0.006480428 10 6 0.001369383 -0.000321653 -0.000032259 11 6 -0.002150942 -0.000007936 0.001097968 12 6 -0.000091178 0.000024372 -0.000199401 13 6 0.000398838 0.000081728 0.000080118 14 6 -0.000087621 -0.000201726 -0.000148576 15 6 -0.000513642 0.000040306 -0.000073738 16 6 0.000342637 0.000859716 0.000345171 17 6 -0.000040836 -0.000119653 -0.000069366 18 6 -0.000212151 -0.000156703 -0.000141041 19 6 0.006559402 -0.004726310 0.006324962 20 6 -0.000173374 0.000310387 -0.000146941 21 6 -0.000169469 -0.000376791 0.000559420 22 6 -0.000594221 0.000384366 0.000178973 23 6 0.000441568 -0.000279982 0.000322316 24 6 0.000048560 0.000059422 -0.000628926 25 6 0.000642799 -0.000253204 -0.000076934 26 6 -0.000413043 -0.001553604 -0.000432514 27 6 -0.000378417 -0.000426100 0.000123100 28 6 0.000066772 -0.000069550 0.000058942 29 6 -0.000374355 0.000468630 0.000168226 30 6 0.000260815 0.000118704 -0.000056499 31 6 0.000281698 0.001054554 0.000063900 32 1 0.000092777 0.000062881 0.000081379 33 1 0.000026683 -0.000465449 -0.000601332 34 1 -0.000281927 -0.000318295 -0.000759030 35 1 0.000093957 0.000024256 0.000104894 36 1 0.000057479 0.000193209 0.000085056 37 1 0.000090760 0.000116327 0.000060438 38 1 -0.000035945 0.000004068 0.000000089 39 1 0.000010152 0.000016720 -0.000034053 40 1 0.000041447 -0.000029639 -0.000020727 41 1 0.000209778 0.000262749 0.000172800 42 1 -0.000023289 0.000018441 0.000015815 43 1 -0.000035540 -0.000067293 -0.000041361 44 1 -0.000004522 -0.000113266 0.000062497 45 1 0.000162239 -0.000055556 -0.000035853 46 1 0.000063425 0.000042599 -0.000072521 47 1 0.000102943 -0.000103314 0.000150436 48 1 0.000139175 0.000002605 0.000004198 ------------------------------------------------------------------- Cartesian Forces: Max 0.006714735 RMS 0.001291372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010460038 RMS 0.000691221 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 Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00382986 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29484 -0.00002 0.00000 -0.00011 -0.00011 3.29472 R2 3.23652 -0.00003 0.00000 -0.00013 -0.00013 3.23638 R3 2.57174 -0.00010 0.00000 -0.00046 -0.00046 2.57128 R4 2.54500 0.00019 0.00000 0.00090 0.00090 2.54589 R5 2.66302 0.00001 0.00000 0.00003 0.00003 2.66306 R6 1.83949 -0.00051 0.00000 -0.00243 -0.00243 1.83707 R7 2.56514 0.00105 0.00000 0.00504 0.00504 2.57017 R8 2.55160 -0.00028 0.00000 -0.00134 -0.00134 2.55026 R9 2.73131 0.00014 0.00000 0.00065 0.00065 2.73197 R10 2.50704 0.00004 0.00000 0.00018 0.00018 2.50722 R11 2.56855 0.00017 0.00000 0.00080 0.00079 2.56935 R12 2.49550 0.00216 0.00000 0.01031 0.01031 2.50580 R13 2.47010 -0.00011 0.00000 -0.00054 -0.00054 2.46956 R14 2.60575 -0.00000 0.00000 -0.00001 -0.00001 2.60574 R15 2.21803 -0.01046 0.00000 -0.05000 -0.05000 2.16803 R16 2.04329 0.00011 0.00000 0.00054 0.00054 2.04383 R17 2.04464 0.00006 0.00000 0.00027 0.00027 2.04491 R18 2.92859 0.00008 0.00000 0.00037 0.00037 2.92896 R19 2.06407 -0.00006 0.00000 -0.00028 -0.00028 2.06379 R20 2.06519 -0.00000 0.00000 -0.00002 -0.00002 2.06517 R21 2.95760 -0.00002 0.00000 -0.00011 -0.00011 2.95749 R22 2.87106 0.00008 0.00000 0.00037 0.00037 2.87143 R23 2.88665 0.00001 0.00000 0.00004 0.00004 2.88669 R24 2.83418 -0.00004 0.00000 -0.00018 -0.00018 2.83400 R25 2.06826 -0.00009 0.00000 -0.00041 -0.00041 2.06785 R26 2.06380 0.00001 0.00000 0.00005 0.00005 2.06385 R27 2.06428 -0.00001 0.00000 -0.00006 -0.00006 2.06421 R28 2.06574 0.00001 0.00000 0.00003 0.00003 2.06577 R29 2.59917 -0.00000 0.00000 -0.00002 -0.00002 2.59916 R30 2.04173 0.00003 0.00000 0.00013 0.00013 2.04186 R31 2.76587 0.00014 0.00000 0.00068 0.00068 2.76654 R32 2.69126 -0.00020 0.00000 -0.00094 -0.00094 2.69032 R33 2.65221 0.00053 0.00000 0.00253 0.00253 2.65474 R34 2.65085 0.00064 0.00000 0.00304 0.00304 2.65388 R35 2.61485 -0.00024 0.00000 -0.00114 -0.00114 2.61371 R36 2.05148 -0.00001 0.00000 -0.00005 -0.00005 2.05144 R37 2.65276 0.00063 0.00000 0.00299 0.00299 2.65575 R38 2.04982 0.00001 0.00000 0.00004 0.00004 2.04986 R39 2.65044 0.00052 0.00000 0.00248 0.00248 2.65292 R40 2.61759 -0.00023 0.00000 -0.00110 -0.00110 2.61649 R41 2.05002 0.00001 0.00000 0.00006 0.00006 2.05009 R42 2.04949 0.00003 0.00000 0.00012 0.00012 2.04962 R43 2.63808 -0.00020 0.00000 -0.00098 -0.00098 2.63711 R44 2.63585 0.00053 0.00000 0.00252 0.00252 2.63837 R45 2.61999 0.00018 0.00000 0.00088 0.00088 2.62087 R46 2.04558 0.00006 0.00000 0.00028 0.00028 2.04585 R47 2.61989 0.00034 0.00000 0.00165 0.00165 2.62154 R48 2.62891 -0.00036 0.00000 -0.00173 -0.00173 2.62718 R49 2.04799 -0.00001 0.00000 -0.00005 -0.00005 2.04794 R50 2.61778 -0.00008 0.00000 -0.00038 -0.00038 2.61740 R51 2.04847 -0.00000 0.00000 -0.00001 -0.00001 2.04846 A1 1.55965 -0.00000 0.00000 -0.00001 -0.00001 1.55965 A2 1.85914 -0.00006 0.00000 -0.00027 -0.00027 1.85886 A3 1.91630 -0.00045 0.00000 -0.00215 -0.00215 1.91415 A4 2.12007 0.00037 0.00000 0.00175 0.00175 2.12182 A5 2.24299 0.00007 0.00000 0.00034 0.00033 2.24333 A6 1.77263 0.00107 0.00000 0.00510 0.00510 1.77773 A7 1.77808 0.00044 0.00000 0.00212 0.00212 1.78020 A8 1.95373 0.00000 0.00000 0.00001 0.00001 1.95374 A9 2.02490 -0.00079 0.00000 -0.00378 -0.00378 2.02112 A10 2.11272 0.00040 0.00000 0.00194 0.00194 2.11465 A11 2.14555 0.00039 0.00000 0.00184 0.00184 2.14739 A12 1.93277 -0.00027 0.00000 -0.00128 -0.00128 1.93149 A13 2.13675 0.00002 0.00000 0.00010 0.00009 2.13685 A14 2.21289 0.00027 0.00000 0.00130 0.00130 2.21419 A15 1.96618 -0.00002 0.00000 -0.00008 -0.00008 1.96610 A16 1.88071 -0.00001 0.00000 -0.00002 -0.00002 1.88068 A17 1.88229 0.00005 0.00000 0.00022 0.00022 1.88252 A18 1.92997 -0.00004 0.00000 -0.00018 -0.00018 1.92979 A19 1.91166 -0.00001 0.00000 -0.00007 -0.00007 1.91159 A20 1.89091 0.00003 0.00000 0.00015 0.00015 1.89106 A21 1.91942 -0.00003 0.00000 -0.00013 -0.00013 1.91929 A22 1.92221 0.00002 0.00000 0.00011 0.00011 1.92232 A23 1.86331 0.00000 0.00000 0.00000 0.00000 1.86331 A24 1.90798 -0.00002 0.00000 -0.00009 -0.00009 1.90789 A25 1.92170 -0.00002 0.00000 -0.00009 -0.00009 1.92161 A26 1.92895 0.00004 0.00000 0.00020 0.00020 1.92915 A27 1.93686 0.00003 0.00000 0.00013 0.00013 1.93699 A28 1.92188 -0.00000 0.00000 -0.00002 -0.00002 1.92186 A29 1.88207 0.00005 0.00000 0.00023 0.00023 1.88230 A30 1.92727 -0.00004 0.00000 -0.00020 -0.00020 1.92707 A31 1.90586 -0.00001 0.00000 -0.00005 -0.00005 1.90581 A32 1.88864 -0.00002 0.00000 -0.00010 -0.00010 1.88854 A33 1.92621 -0.00004 0.00000 -0.00018 -0.00018 1.92603 A34 1.93172 0.00004 0.00000 0.00017 0.00017 1.93189 A35 1.93097 0.00001 0.00000 0.00003 0.00003 1.93100 A36 1.89517 -0.00003 0.00000 -0.00015 -0.00015 1.89502 A37 1.89180 -0.00007 0.00000 -0.00033 -0.00033 1.89148 A38 1.88681 0.00010 0.00000 0.00046 0.00046 1.88727 A39 1.98732 0.00002 0.00000 0.00010 0.00010 1.98742 A40 2.13890 0.00004 0.00000 0.00019 0.00019 2.13910 A41 2.15654 -0.00005 0.00000 -0.00025 -0.00025 2.15629 A42 1.93176 -0.00002 0.00000 -0.00010 -0.00010 1.93166 A43 2.10268 0.00000 0.00000 0.00000 0.00000 2.10268 A44 2.24845 0.00002 0.00000 0.00009 0.00009 2.24854 A45 1.99226 0.00000 0.00000 0.00000 0.00000 1.99226 A46 2.08771 -0.00000 0.00000 -0.00001 -0.00001 2.08771 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20321 A48 2.11628 -0.00004 0.00000 -0.00019 -0.00019 2.11610 A49 2.09641 -0.00002 0.00000 -0.00009 -0.00009 2.09632 A50 2.07048 0.00006 0.00000 0.00028 0.00028 2.07076 A51 2.11140 -0.00003 0.00000 -0.00014 -0.00014 2.11126 A52 2.09639 0.00006 0.00000 0.00027 0.00027 2.09667 A53 2.07536 -0.00003 0.00000 -0.00013 -0.00013 2.07522 A54 2.09265 -0.00004 0.00000 -0.00021 -0.00021 2.09244 A55 2.10081 -0.00001 0.00000 -0.00007 -0.00007 2.10074 A56 2.08970 0.00006 0.00000 0.00028 0.00028 2.08998 A57 2.09660 -0.00005 0.00000 -0.00025 -0.00025 2.09634 A58 2.09843 -0.00004 0.00000 -0.00019 -0.00019 2.09825 A59 2.08816 0.00009 0.00000 0.00044 0.00044 2.08860 A60 2.09325 -0.00006 0.00000 -0.00029 -0.00029 2.09296 A61 2.08938 0.00006 0.00000 0.00031 0.00031 2.08969 A62 2.10055 -0.00000 0.00000 -0.00002 -0.00002 2.10053 A63 2.11042 -0.00002 0.00000 -0.00008 -0.00008 2.11034 A64 2.07912 0.00006 0.00000 0.00027 0.00027 2.07939 A65 2.09364 -0.00004 0.00000 -0.00019 -0.00019 2.09345 A66 2.10533 -0.00022 0.00000 -0.00107 -0.00107 2.10427 A67 2.13531 0.00030 0.00000 0.00142 0.00142 2.13673 A68 2.04251 -0.00008 0.00000 -0.00036 -0.00036 2.04215 A69 2.09258 -0.00004 0.00000 -0.00021 -0.00021 2.09237 A70 2.08955 -0.00001 0.00000 -0.00006 -0.00006 2.08949 A71 2.10104 0.00006 0.00000 0.00027 0.00027 2.10131 A72 2.06993 -0.00001 0.00000 -0.00005 -0.00005 2.06988 A73 2.07482 0.00000 0.00000 0.00002 0.00002 2.07484 A74 2.13843 0.00001 0.00000 0.00003 0.00003 2.13847 A75 2.06227 0.00004 0.00000 0.00021 0.00021 2.06248 A76 2.10014 0.00001 0.00000 0.00004 0.00004 2.10018 A77 2.12075 -0.00005 0.00000 -0.00024 -0.00024 2.12051 A78 2.08035 -0.00000 0.00000 -0.00002 -0.00002 2.08034 A79 2.12044 -0.00002 0.00000 -0.00007 -0.00007 2.12037 A80 2.08237 0.00002 0.00000 0.00009 0.00009 2.08246 A81 2.07871 0.00013 0.00000 0.00062 0.00062 2.07933 A82 2.05394 -0.00020 0.00000 -0.00096 -0.00096 2.05298 A83 2.15017 0.00007 0.00000 0.00035 0.00035 2.15052 A84 3.14136 -0.00006 0.00000 -0.00029 -0.00029 3.14107 A85 3.14386 -0.00012 0.00000 -0.00057 -0.00057 3.14329 D1 -0.00473 0.00010 0.00000 0.00050 0.00050 -0.00424 D2 -3.11594 -0.00023 0.00000 -0.00111 -0.00111 -3.11706 D3 0.00795 -0.00014 0.00000 -0.00069 -0.00069 0.00726 D4 -3.10981 -0.00010 0.00000 -0.00047 -0.00047 -3.11028 D5 1.17574 0.00042 0.00000 0.00200 0.00200 1.17774 D6 -0.92813 0.00044 0.00000 0.00213 0.00213 -0.92600 D7 -3.02291 0.00038 0.00000 0.00182 0.00182 -3.02109 D8 0.01055 -0.00016 0.00000 -0.00077 -0.00077 0.00978 D9 3.06587 -0.00031 0.00000 -0.00146 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0.00631 -0.00008 0.00000 -0.00040 -0.00040 0.00591 D29 -3.13952 -0.00011 0.00000 -0.00054 -0.00054 -3.14006 D30 1.15127 0.00012 0.00000 0.00057 0.00057 1.15184 D31 -3.01949 0.00012 0.00000 0.00056 0.00056 -3.01892 D32 -0.89727 0.00015 0.00000 0.00070 0.00070 -0.89657 D33 -3.02628 0.00007 0.00000 0.00035 0.00035 -3.02593 D34 -0.91386 0.00007 0.00000 0.00035 0.00035 -0.91351 D35 1.20836 0.00010 0.00000 0.00049 0.00049 1.20885 D36 -0.94361 0.00008 0.00000 0.00038 0.00038 -0.94323 D37 1.16882 0.00008 0.00000 0.00038 0.00038 1.16920 D38 -2.99215 0.00011 0.00000 0.00051 0.00051 -2.99164 D39 -0.97730 -0.00002 0.00000 -0.00007 -0.00007 -0.97738 D40 1.16204 -0.00005 0.00000 -0.00024 -0.00024 1.16179 D41 -3.06395 -0.00005 0.00000 -0.00023 -0.00023 -3.06418 D42 -3.08804 0.00002 0.00000 0.00008 0.00008 -3.08796 D43 -0.94870 -0.00002 0.00000 -0.00009 -0.00009 -0.94879 D44 1.10850 -0.00002 0.00000 -0.00008 -0.00008 1.10842 D45 1.07731 0.00003 0.00000 0.00012 0.00012 1.07743 D46 -3.06653 -0.00001 0.00000 -0.00005 -0.00005 -3.06658 D47 -1.00933 -0.00001 0.00000 -0.00004 -0.00004 -1.00937 D48 -0.00160 -0.00003 0.00000 -0.00014 -0.00014 -0.00174 D49 -3.13557 0.00032 0.00000 0.00152 0.00152 -3.13405 D50 2.08146 -0.00007 0.00000 -0.00035 -0.00035 2.08111 D51 -1.05251 0.00027 0.00000 0.00131 0.00131 -1.05120 D52 -2.09204 -0.00008 0.00000 -0.00039 -0.00039 -2.09243 D53 1.05718 0.00027 0.00000 0.00127 0.00127 1.05845 D54 1.04593 -0.00009 0.00000 -0.00041 -0.00041 1.04552 D55 -3.13884 -0.00013 0.00000 -0.00061 -0.00061 -3.13945 D56 -1.04778 0.00002 0.00000 0.00009 0.00009 -1.04769 D57 -1.09028 -0.00007 0.00000 -0.00035 -0.00035 -1.09063 D58 1.00813 -0.00011 0.00000 -0.00055 -0.00055 1.00758 D59 3.09919 0.00003 0.00000 0.00016 0.00016 3.09934 D60 3.11828 -0.00002 0.00000 -0.00008 -0.00008 3.11821 D61 -1.06649 -0.00006 0.00000 -0.00028 -0.00028 -1.06676 D62 1.02457 0.00009 0.00000 0.00043 0.00043 1.02499 D63 2.20255 0.00034 0.00000 0.00161 0.00161 2.20415 D64 -0.90570 -0.00003 0.00000 -0.00017 -0.00017 -0.90587 D65 -1.93566 0.00034 0.00000 0.00163 0.00163 -1.93403 D66 1.23927 -0.00003 0.00000 -0.00014 -0.00014 1.23913 D67 0.14941 0.00029 0.00000 0.00139 0.00139 0.15080 D68 -2.95884 -0.00008 0.00000 -0.00038 -0.00038 -2.95922 D69 -0.00978 0.00016 0.00000 0.00077 0.00077 -0.00901 D70 3.13638 0.00019 0.00000 0.00092 0.00092 3.13730 D71 3.10545 0.00011 0.00000 0.00053 0.00053 3.10597 D72 -0.03158 0.00014 0.00000 0.00068 0.00068 -0.03090 D73 3.00367 0.00006 0.00000 0.00030 0.00030 3.00397 D74 -0.13313 -0.00004 0.00000 -0.00019 -0.00019 -0.13332 D75 -0.14272 0.00003 0.00000 0.00014 0.00014 -0.14258 D76 3.00366 -0.00007 0.00000 -0.00035 -0.00035 3.00332 D77 -3.14038 -0.00010 0.00000 -0.00049 -0.00049 -3.14087 D78 -0.00718 -0.00015 0.00000 -0.00073 -0.00073 -0.00791 D79 -0.00351 -0.00000 0.00000 -0.00001 -0.00001 -0.00352 D80 3.12970 -0.00005 0.00000 -0.00026 -0.00026 3.12944 D81 3.13779 0.00013 0.00000 0.00061 0.00061 3.13839 D82 -0.00799 0.00007 0.00000 0.00035 0.00035 -0.00764 D83 0.00086 0.00003 0.00000 0.00014 0.00014 0.00099 D84 3.13827 -0.00003 0.00000 -0.00012 -0.00012 3.13815 D85 0.00432 -0.00004 0.00000 -0.00019 -0.00019 0.00413 D86 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D87 -3.12898 0.00001 0.00000 0.00005 0.00005 -3.12893 D88 0.00579 0.00005 0.00000 0.00024 0.00024 0.00604 D89 3.13784 0.00005 0.00000 0.00025 0.00025 3.13809 D90 -0.00246 0.00005 0.00000 0.00026 0.00026 -0.00220 D91 0.00302 0.00001 0.00000 0.00006 0.00006 0.00308 D92 -3.13728 0.00001 0.00000 0.00007 0.00007 -3.13721 D93 -3.14045 -0.00003 0.00000 -0.00012 -0.00012 -3.14057 D94 0.00272 -0.00001 0.00000 -0.00006 -0.00006 0.00266 D95 -0.00015 -0.00003 0.00000 -0.00013 -0.00013 -0.00028 D96 -3.14017 -0.00001 0.00000 -0.00007 -0.00007 -3.14024 D97 0.00093 -0.00001 0.00000 -0.00007 -0.00007 0.00086 D98 -3.13644 0.00004 0.00000 0.00019 0.00019 -3.13625 D99 3.14095 -0.00003 0.00000 -0.00013 -0.00013 3.14081 D100 0.00357 0.00003 0.00000 0.00013 0.00013 0.00369 D101 -3.13971 0.00033 0.00000 0.00157 0.00157 -3.13814 D102 0.00902 0.00009 0.00000 0.00044 0.00044 0.00946 D103 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D104 -3.13980 -0.00024 0.00000 -0.00113 -0.00113 -3.14093 D105 0.03071 -0.00049 0.00000 -0.00235 -0.00235 0.02836 D106 -3.14087 -0.00035 0.00000 -0.00168 -0.00168 3.14063 D107 -3.10352 -0.00015 0.00000 -0.00074 -0.00074 -3.10426 D108 0.00808 -0.00002 0.00000 -0.00007 -0.00007 0.00801 D109 3.14115 -0.00001 0.00000 -0.00004 -0.00004 3.14111 D110 -0.00309 0.00005 0.00000 0.00022 0.00022 -0.00288 D111 -0.00763 0.00023 0.00000 0.00110 0.00110 -0.00653 D112 3.13131 0.00028 0.00000 0.00136 0.00136 3.13267 D113 -3.13522 -0.00002 0.00000 -0.00009 -0.00009 -3.13531 D114 -0.00097 0.00004 0.00000 0.00019 0.00019 -0.00077 D115 0.00904 -0.00007 0.00000 -0.00035 -0.00035 0.00869 D116 -3.13990 -0.00001 0.00000 -0.00006 -0.00006 -3.13996 D117 -0.00630 0.00006 0.00000 0.00027 0.00027 -0.00603 D118 3.12763 0.00011 0.00000 0.00052 0.00052 3.12816 D119 -3.14046 -0.00000 0.00000 -0.00002 -0.00002 -3.14048 D120 -0.00653 0.00005 0.00000 0.00024 0.00024 -0.00629 D121 3.10977 0.00013 0.00000 0.00062 0.00062 3.11039 D122 -0.00223 -0.00001 0.00000 -0.00006 -0.00006 -0.00229 D123 -0.02433 0.00008 0.00000 0.00037 0.00037 -0.02396 D124 -3.13633 -0.00007 0.00000 -0.00031 -0.00031 -3.13664 Item Value Threshold Converged? Maximum Force 0.010460 0.000002 NO RMS Force 0.000691 0.000001 NO Maximum Displacement 0.032407 0.000006 NO RMS Displacement 0.003830 0.000004 NO Predicted change in Energy=-1.219490D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.865019 8.177454 6.735430 2 9 0 -1.879849 10.880317 2.960062 3 9 0 2.390434 9.432702 -0.061893 4 8 0 1.176068 8.340995 4.440169 5 7 0 1.094195 11.254819 4.984885 6 7 0 2.346011 11.006253 5.454973 7 7 0 2.317480 12.913768 4.214072 8 7 0 -0.471160 7.278720 6.504411 9 7 0 3.542675 3.990375 12.070416 10 6 0 3.030039 12.031810 4.964424 11 6 0 1.102441 12.383660 4.245351 12 6 0 0.007263 10.325773 5.198149 13 6 0 0.036028 9.135533 4.205770 14 6 0 -1.262660 8.280745 4.384882 15 6 0 -1.238871 7.052821 3.476522 16 6 0 -1.414721 7.867922 5.818591 17 6 0 -2.130025 7.457804 8.104721 18 6 0 -0.853908 7.039625 7.807370 19 6 0 2.804559 4.501779 11.356351 20 6 0 0.078970 6.386180 8.727164 21 6 0 -0.208259 6.272706 10.097624 22 6 0 0.677648 5.654944 10.961657 23 6 0 1.887298 5.134794 10.470507 24 6 0 2.186489 5.244172 9.103260 25 6 0 1.290412 5.862124 8.247540 26 6 0 0.144533 9.647526 2.779251 27 6 0 1.237268 9.302739 1.982721 28 6 0 1.324035 9.781384 0.683921 29 6 0 0.354724 10.601378 0.124873 30 6 0 -0.735622 10.958230 0.910102 31 6 0 -0.818598 10.481255 2.207802 32 1 0 4.086739 12.146614 5.164296 33 1 0 0.207117 12.785011 3.788952 34 1 0 1.049676 7.926514 5.310383 35 1 0 -2.117485 8.909444 4.117644 36 1 0 -2.675280 7.362465 9.032674 37 1 0 -1.132532 6.679344 10.496166 38 1 0 0.447004 5.574769 12.018554 39 1 0 3.119410 4.841881 8.722813 40 1 0 1.518857 5.942469 7.190309 41 1 0 2.009970 8.657858 2.381625 42 1 0 0.457756 10.953933 -0.894710 43 1 0 -1.517907 11.606273 0.531784 44 1 0 -0.928566 10.880892 5.104489 45 1 0 0.083438 9.950009 6.221528 46 1 0 -0.378106 6.423057 3.711585 47 1 0 -2.148135 6.461003 3.603744 48 1 0 -1.171193 7.351168 2.427045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.746518 0.000000 3 F 8.683262 5.427994 0.000000 4 O 4.650307 4.239988 4.789057 0.000000 5 N 5.311305 3.617333 5.519993 2.965433 0.000000 6 N 6.066013 4.909006 5.737059 3.082563 1.360078 7 N 7.459773 4.829600 5.514256 4.718494 2.200611 8 N 2.567421 5.245791 7.479620 2.846558 4.535269 9 N 9.330179 12.644114 13.346891 9.096670 10.438963 10 C 7.262523 5.426823 5.694587 4.163432 2.086055 11 C 6.295506 3.578556 5.377679 4.048026 1.349541 12 C 3.902372 2.979554 5.843383 2.424867 1.445694 13 C 3.966505 2.875177 4.883082 1.409228 2.493615 14 C 2.846629 3.028004 5.869064 2.440099 3.841860 15 C 3.811776 3.915010 5.599649 2.901713 5.037375 16 C 1.743492 4.178762 7.176896 2.972547 4.296603 17 C 1.712621 6.184149 9.540879 5.013904 5.877610 18 C 2.547210 6.268960 8.841826 4.141547 5.434095 19 C 8.185818 11.538072 12.444348 8.076209 9.440576 20 C 3.980294 7.569260 9.584972 4.837691 6.224064 21 C 4.689433 8.658468 10.952377 6.180694 7.256578 22 C 6.064202 9.892969 11.778105 7.070580 8.200848 23 C 6.767060 10.178861 11.386686 6.866626 8.256862 24 C 6.303055 9.275782 10.078959 5.688206 7.367632 25 C 4.991476 7.949228 9.110749 4.544662 6.305916 26 C 5.183615 2.377096 3.627992 2.351539 2.889649 27 C 6.378344 3.627722 2.350985 2.639649 3.583864 28 C 7.532697 4.080850 1.347229 4.025669 4.552157 29 C 7.742197 3.620693 2.354740 4.940214 4.959186 30 C 6.797168 2.348970 3.611681 4.792270 4.476612 31 C 5.476746 1.360661 4.068031 3.680063 3.459678 32 H 8.157796 6.485548 6.128281 4.845524 3.127748 33 H 6.272905 2.944545 5.552825 4.594804 2.135100 34 H 4.173556 4.778188 5.738256 0.972133 3.344480 35 H 2.819117 2.298001 6.169576 3.357774 4.070354 36 H 2.444901 7.062904 10.614071 6.073016 6.763428 37 H 4.403292 8.660226 11.465814 6.690727 7.501166 38 H 6.756839 10.752645 12.829566 8.100338 9.063902 39 H 7.133661 9.729573 9.938717 5.861861 7.694112 40 H 4.941704 7.336793 8.095419 3.665202 5.767608 41 H 6.553771 4.517145 2.591509 2.243523 3.789434 42 H 8.773180 4.508778 2.596724 5.983673 5.921590 43 H 7.215035 2.560185 4.511319 5.761511 5.174622 44 H 3.703836 2.345955 6.309082 3.364800 2.060507 45 H 3.478426 3.918817 6.713510 2.637424 2.062388 46 H 4.290254 4.763106 5.564343 2.573864 5.209116 47 H 3.642469 4.473996 6.547251 3.909515 5.949868 48 H 4.702550 3.638845 4.817965 3.246854 5.187777 6 7 8 9 10 6 N 0.000000 7 N 2.275799 0.000000 8 N 4.788766 6.691482 0.000000 9 N 9.716925 11.951995 7.609500 0.000000 10 C 1.326763 1.359639 6.100969 10.743491 0.000000 11 C 2.215153 1.326014 5.799999 11.731735 2.087223 12 C 2.449236 3.605999 3.349588 9.993220 3.478846 13 C 3.224302 4.413633 2.998124 10.031046 4.234156 14 C 4.647149 5.857600 2.474456 10.028258 5.730063 15 C 5.691684 6.895093 3.131856 10.300329 6.725159 16 C 4.911664 6.477991 1.306835 8.871103 6.150078 17 C 6.296631 8.042699 2.311903 7.741403 7.576890 18 C 5.613145 7.581230 1.378899 6.841157 6.934645 19 C 8.794584 11.045857 6.479433 1.147274 9.879724 20 C 6.098506 8.245503 2.457621 5.377217 7.398659 21 C 7.105277 9.224925 3.740636 4.813569 8.366815 22 C 7.857704 10.045371 4.880927 3.494068 9.064489 23 C 7.735634 9.992020 5.088090 2.570929 8.898968 24 C 6.821805 9.096374 4.237511 3.495034 7.994596 25 C 5.947670 8.188370 2.854536 4.815653 7.202095 26 C 3.721845 4.177169 4.457257 11.396336 4.334274 27 C 4.023407 4.380105 5.240331 11.631754 4.421811 28 C 5.030673 4.822938 6.585147 12.965740 5.128116 29 C 5.704307 5.091277 7.240211 14.020143 5.711803 30 C 5.491323 4.905281 6.701122 13.835008 5.636515 31 C 4.564482 4.447159 5.370083 12.586635 4.981485 32 H 2.101202 2.149820 6.801967 10.701156 1.081547 33 H 3.242603 2.156603 6.176814 12.532127 3.149275 34 H 3.344575 5.261362 2.039187 8.210133 4.571103 35 H 5.109585 5.976021 3.326606 10.930747 6.079738 36 H 7.161739 8.886144 3.355186 7.698171 8.420458 37 H 7.499069 9.499228 4.090326 5.618397 8.750775 38 H 8.728565 10.875179 5.843992 3.477955 9.905867 39 H 7.019715 9.280473 4.873569 3.480038 8.113479 40 H 5.416409 7.621994 2.493229 5.632225 6.657200 41 H 3.882441 4.643833 5.005536 10.863114 4.369775 42 H 6.624705 5.779202 8.313668 15.036700 6.489060 43 H 6.287104 5.475306 7.449542 14.722480 6.364997 44 H 3.295666 3.932206 3.891613 10.770114 4.124898 45 H 2.611991 4.219560 2.742880 9.038421 3.820558 46 H 5.609447 7.046133 2.922447 9.547802 6.681554 47 H 6.654600 7.870984 3.448881 10.496374 7.726502 48 H 5.907514 6.804912 4.137658 11.247671 6.782113 11 12 13 14 15 11 C 0.000000 12 C 2.518360 0.000000 13 C 3.418938 1.549940 0.000000 14 C 4.737835 2.540914 1.565034 0.000000 15 C 5.872877 3.902443 2.548501 1.527573 0.000000 16 C 5.403987 2.906547 2.512509 1.499689 2.486081 17 C 7.043269 4.608840 4.765331 3.907270 4.730581 18 C 6.713717 4.283505 4.261025 3.663452 4.347943 19 C 10.751166 8.925650 8.959199 8.912028 9.216770 20 C 7.556712 5.289563 5.291860 4.923897 5.454388 21 C 8.562171 6.362283 6.555104 6.146495 6.746090 22 C 9.516556 7.448764 7.626807 7.342588 7.852028 23 C 9.587211 7.634039 7.660290 7.540164 7.897315 24 C 8.703260 6.769165 6.614574 6.586388 6.831141 25 C 7.653971 5.556025 5.350195 5.223795 5.529705 26 C 3.248610 2.515935 1.519495 2.535021 3.022000 27 C 3.824886 3.591447 2.532367 3.614483 3.663992 28 C 4.416416 4.733762 3.805194 4.758152 4.670349 29 C 4.551258 5.092624 4.347872 5.113604 5.134721 30 C 4.066229 4.397639 3.844359 4.418234 4.700212 31 C 3.385431 3.106186 2.556018 3.127156 3.679733 32 H 3.131562 4.467520 5.137475 6.645939 7.560253 33 H 1.082122 2.841414 3.677187 4.775331 5.920008 34 H 4.582928 2.618332 1.925975 2.515737 3.060038 35 H 4.738608 2.772730 2.167141 1.094260 2.151755 36 H 7.899496 5.539027 5.813258 4.943755 5.747171 37 H 8.752543 6.531811 6.853282 6.318956 7.030376 38 H 10.354384 8.323661 8.595786 8.277573 8.831372 39 H 8.999680 7.223695 6.953155 7.060167 7.169828 40 H 7.094725 5.046481 4.615399 4.590729 4.757117 41 H 4.263646 3.837392 2.729858 3.855562 3.785487 42 H 5.374008 6.141698 5.431328 6.162779 6.099581 43 H 4.610980 5.073538 4.692275 5.096141 5.429850 44 H 2.668599 1.092110 2.187331 2.718495 4.171413 45 H 3.296407 1.092843 2.174603 2.823418 4.204432 46 H 6.164877 4.193992 2.788054 2.164895 1.092142 47 H 6.786440 4.703649 3.505155 2.169264 1.092335 48 H 5.813917 4.232736 2.793780 2.169241 1.093158 16 17 18 19 20 16 C 0.000000 17 C 2.430278 0.000000 18 C 2.226169 1.375415 0.000000 19 C 7.733048 6.607670 5.693884 0.000000 20 C 3.589773 2.532879 1.463992 4.229944 0.000000 21 C 4.723387 3.011528 2.500058 3.714519 1.404827 22 C 5.977158 4.392655 3.769951 2.451392 2.426125 23 C 6.325634 5.208858 4.270233 1.423656 2.806290 24 C 5.535507 4.952731 3.761250 2.451444 2.426369 25 C 4.152200 3.777034 2.485632 3.715897 1.404373 26 C 3.851733 6.191052 5.751522 10.349932 6.783682 27 C 4.879103 7.226434 6.589480 10.647562 7.438782 28 C 6.125925 8.508691 7.937518 11.998623 8.818806 29 C 6.559051 8.929391 8.553809 13.013566 9.583493 30 C 5.839901 8.121570 7.933585 12.780562 9.092506 31 C 4.496961 6.755350 6.572764 11.514224 7.750957 32 H 7.000098 8.323413 7.581371 9.921141 7.870123 33 H 5.561255 7.243427 7.091045 11.516257 8.083773 34 H 2.516935 4.258934 3.262691 7.166740 3.871600 35 H 2.114678 4.243136 4.325151 9.800659 5.695520 36 H 3.489245 1.080504 2.218782 6.603911 2.938089 37 H 4.834465 2.705549 2.727097 4.580655 2.164036 38 H 6.867614 5.050246 4.644593 2.673553 3.409852 39 H 6.176550 5.897597 4.631994 2.674009 3.410154 40 H 3.767607 4.055457 2.685988 4.591789 2.152226 41 H 4.915816 7.164741 6.345012 9.922201 7.011073 42 H 7.622207 9.995463 9.631639 14.043727 10.657781 43 H 6.475820 8.656435 8.615644 13.650231 9.847012 44 H 3.134370 4.707699 4.697497 9.680655 5.860148 45 H 2.596521 3.828436 3.444394 7.965809 4.356502 46 H 2.757115 4.841443 4.169172 8.500771 5.036497 47 H 2.724494 4.610070 4.436249 9.405884 5.587041 48 H 3.439321 5.759057 5.398669 10.181264 6.495045 21 22 23 24 25 21 C 0.000000 22 C 1.383118 0.000000 23 C 2.413555 1.405360 0.000000 24 C 2.789527 2.428780 1.403867 0.000000 25 C 2.416072 2.790132 2.413890 1.384586 0.000000 26 C 8.066749 9.120125 9.086110 7.971964 6.748665 27 C 8.781930 9.707774 9.478229 8.250762 7.147630 28 C 10.162507 11.094015 10.848287 9.602885 8.518806 29 C 10.886235 11.916685 11.801037 10.614446 9.450596 30 C 10.326800 11.452333 11.497542 10.407547 9.160410 31 C 8.962905 10.107522 10.206802 9.165420 7.890673 32 H 8.791333 9.347357 9.064163 8.171298 7.537948 33 H 9.076452 10.124572 10.295242 9.435255 8.305353 34 H 5.218731 6.102076 5.926398 4.782596 3.598131 35 H 6.808648 8.077441 8.405066 7.537558 6.160841 36 H 2.899635 4.228325 5.277026 5.303674 4.312096 37 H 1.085574 2.131392 3.392001 3.875024 3.405118 38 H 2.146267 1.084738 2.159739 3.410871 3.874850 39 H 3.874370 3.411113 2.158317 1.084859 2.147559 40 H 3.397715 3.874709 3.398203 2.143067 1.084610 41 H 8.375328 9.187465 8.823663 7.540875 6.537801 42 H 11.966155 12.988498 12.848117 11.642564 10.497645 43 H 11.030295 12.207417 12.339112 11.299075 10.020718 44 H 6.832687 8.012296 8.351101 7.580657 6.323817 45 H 5.350865 6.424134 6.670384 5.905261 4.719355 46 H 6.390066 7.366692 7.243942 6.085810 4.865540 47 H 6.780048 7.922984 8.074403 7.107343 5.809226 48 H 7.805646 8.895785 8.886167 7.764362 6.492682 26 27 28 29 30 26 C 0.000000 27 C 1.395496 0.000000 28 C 2.408226 1.386906 0.000000 29 C 2.828381 2.432478 1.387260 0.000000 30 C 2.446699 2.789885 2.382921 1.390246 0.000000 31 C 1.396166 2.380367 2.720829 2.393682 1.385069 32 H 5.241648 5.131231 5.770668 6.458442 6.539541 33 H 3.296548 4.055848 4.462119 4.267964 3.537466 34 H 3.191832 3.605901 4.991990 5.876000 5.633921 35 H 2.729979 3.995866 4.939108 4.991661 4.049123 36 H 7.230363 8.293042 9.568039 9.950900 9.092194 37 H 8.366108 9.218292 10.580053 11.187404 10.505190 38 H 10.101661 10.735000 12.121827 12.912590 12.400725 39 H 8.201831 8.298828 9.604469 10.711669 10.644691 40 H 5.922301 6.204005 7.557004 8.542894 8.347547 41 H 2.148815 1.082619 2.148259 3.407351 3.872385 42 H 3.911879 3.407886 2.148811 1.083724 2.163681 43 H 3.413430 3.873303 3.380828 2.163825 1.083999 44 H 2.842439 4.114224 5.081786 5.149906 4.199534 45 H 3.456081 4.440469 5.677376 6.137351 5.467963 46 H 3.396998 3.727059 4.831396 5.555170 5.342651 47 H 4.011240 4.707880 5.621944 5.958990 5.429176 48 H 2.669915 3.131571 3.894944 4.265242 3.937225 31 32 33 34 35 31 C 0.000000 32 H 5.964613 0.000000 33 H 2.976478 4.165404 0.000000 34 H 4.432060 5.201379 5.160393 0.000000 35 H 2.793777 7.075814 4.531207 3.524158 0.000000 36 H 7.730006 9.142065 8.075199 5.296122 5.182837 37 H 9.124146 9.249901 9.168453 5.762795 6.828544 38 H 11.042020 10.169448 10.944016 7.133966 8.951036 39 H 9.473954 8.182780 9.793760 5.044148 8.073271 40 H 7.133698 7.013571 7.753082 2.773209 5.609563 41 H 3.369835 4.922159 4.718500 3.167752 4.484745 42 H 3.387932 7.162650 5.035112 6.929561 5.994622 43 H 2.136290 7.291378 3.869661 6.555007 4.526674 44 H 2.926191 5.172902 2.578000 3.561486 2.504795 45 H 4.147997 4.687135 3.737641 2.420399 3.217633 46 H 4.350214 7.402994 6.389282 2.618224 3.061445 47 H 4.458559 8.581093 6.750896 3.909775 2.501979 48 H 3.157505 7.624612 5.768985 3.684688 2.486327 36 37 38 39 40 36 H 0.000000 37 H 2.233502 0.000000 38 H 4.675468 2.456153 0.000000 39 H 6.326752 4.959845 4.305901 0.000000 40 H 4.795987 4.301342 4.959438 2.474193 0.000000 41 H 8.238087 8.923878 10.238100 7.483528 5.544184 42 H 11.012153 12.270011 13.988849 11.702065 9.571219 43 H 9.571550 11.122592 13.121959 11.591145 9.254003 44 H 5.555266 6.838478 8.823346 8.120839 5.893093 45 H 4.712585 5.518003 7.271892 6.447210 4.365701 46 H 5.871413 6.831206 8.390836 6.312300 3.991360 47 H 5.528454 6.970266 8.850378 7.521532 5.155498 48 H 6.774714 8.097133 9.887933 8.021377 5.648848 41 42 43 44 45 41 H 0.000000 42 H 4.291352 0.000000 43 H 4.955903 2.522632 0.000000 44 H 4.581578 6.157727 4.667240 0.000000 45 H 4.486204 7.196444 6.138461 1.771573 0.000000 46 H 3.530727 6.515017 6.186761 4.702709 4.353415 47 H 4.858969 6.871184 6.025606 4.824418 4.899579 48 H 3.439375 5.164053 4.670990 4.436950 4.767198 46 47 48 46 H 0.000000 47 H 1.773718 0.000000 48 H 1.772123 1.769585 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2411386 0.0701009 0.0648514 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7890229369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000580 0.000521 -0.000777 Rot= 1.000000 -0.000008 0.000019 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1826. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3093 1497. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1826. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2782 2668. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28377803 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000219159 -0.000410971 -0.000196643 2 9 -0.000173731 -0.000331100 0.000065010 3 9 -0.000239022 -0.000002191 0.000088450 4 8 0.000404280 0.001024783 -0.000074071 5 7 0.001829690 0.000841065 0.000341481 6 7 -0.000581945 -0.000919800 0.000403035 7 7 -0.002702784 -0.000877265 -0.000351790 8 7 0.000173392 0.000054401 0.000138492 9 7 0.034321612 -0.023730144 0.033188135 10 6 -0.002290171 -0.000331973 -0.000864251 11 6 0.003132472 0.001703330 0.001046690 12 6 0.000338650 -0.000084108 -0.000169977 13 6 0.000320319 0.000216720 -0.000043334 14 6 -0.000004813 -0.000223438 -0.000132947 15 6 -0.000400177 0.000058638 -0.000090233 16 6 0.000111666 0.000882491 0.000211781 17 6 -0.000029781 -0.000188082 -0.000021719 18 6 0.000016717 -0.000263445 0.000101586 19 6 -0.033586519 0.023132704 -0.032462872 20 6 0.000522945 -0.000130754 0.000283650 21 6 -0.000151445 -0.000055616 -0.000982407 22 6 0.001312081 -0.000498993 -0.000360318 23 6 -0.001339140 0.000899164 -0.001182532 24 6 -0.000214560 -0.000180578 0.001322000 25 6 -0.000924790 0.000500523 0.000080997 26 6 -0.001248050 -0.000846491 -0.000605077 27 6 -0.000028491 -0.000296802 -0.000553900 28 6 -0.000133452 0.000123778 -0.000109297 29 6 0.000803362 -0.000206095 -0.000017436 30 6 -0.000125192 0.000210199 0.000256055 31 6 0.000785832 0.000368565 0.000649878 32 1 -0.000209694 -0.000006327 0.000037213 33 1 0.000343448 -0.000252653 -0.000559743 34 1 -0.000372631 -0.000844377 0.000344469 35 1 -0.000011521 0.000171682 0.000022494 36 1 0.000088287 0.000179921 0.000039043 37 1 0.000034801 0.000149831 -0.000033997 38 1 0.000035604 -0.000033791 0.000013788 39 1 0.000021531 -0.000001103 0.000033032 40 1 -0.000066497 0.000028903 0.000003556 41 1 0.000134152 0.000315949 0.000064821 42 1 0.000040343 -0.000005658 -0.000012328 43 1 -0.000052013 -0.000063144 0.000000071 44 1 -0.000066447 0.000005766 0.000045977 45 1 0.000174674 -0.000036393 -0.000038444 46 1 0.000050406 0.000042124 -0.000065006 47 1 0.000075953 -0.000087133 0.000136010 48 1 0.000099812 -0.000002112 0.000010606 ------------------------------------------------------------------- Cartesian Forces: Max 0.034321612 RMS 0.006243735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053314523 RMS 0.003328676 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00321972 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29472 -0.00002 0.00000 -0.00002 -0.00002 3.29471 R2 3.23638 0.00009 0.00000 0.00008 0.00008 3.23647 R3 2.57128 0.00007 0.00000 0.00007 0.00007 2.57134 R4 2.54589 -0.00024 0.00000 -0.00022 -0.00022 2.54567 R5 2.66306 -0.00003 0.00000 -0.00003 -0.00003 2.66303 R6 1.83707 0.00072 0.00000 0.00067 0.00067 1.83774 R7 2.57017 -0.00184 0.00000 -0.00172 -0.00172 2.56845 R8 2.55026 0.00015 0.00000 0.00014 0.00014 2.55040 R9 2.73197 -0.00027 0.00000 -0.00025 -0.00025 2.73171 R10 2.50722 -0.00046 0.00000 -0.00043 -0.00043 2.50678 R11 2.56935 -0.00036 0.00000 -0.00034 -0.00034 2.56901 R12 2.50580 -0.00391 0.00000 -0.00367 -0.00367 2.50213 R13 2.46956 0.00019 0.00000 0.00018 0.00018 2.46974 R14 2.60574 0.00001 0.00000 0.00001 0.00001 2.60575 R15 2.16803 0.05331 0.00000 0.05000 0.05000 2.21803 R16 2.04383 -0.00020 0.00000 -0.00019 -0.00019 2.04364 R17 2.04491 -0.00014 0.00000 -0.00013 -0.00013 2.04478 R18 2.92896 -0.00003 0.00000 -0.00003 -0.00003 2.92893 R19 2.06379 0.00006 0.00000 0.00005 0.00005 2.06384 R20 2.06517 -0.00001 0.00000 -0.00001 -0.00001 2.06516 R21 2.95749 -0.00007 0.00000 -0.00006 -0.00006 2.95742 R22 2.87143 -0.00010 0.00000 -0.00009 -0.00009 2.87134 R23 2.88669 -0.00000 0.00000 -0.00000 -0.00000 2.88669 R24 2.83400 0.00007 0.00000 0.00006 0.00006 2.83407 R25 2.06785 0.00010 0.00000 0.00010 0.00010 2.06795 R26 2.06385 0.00000 0.00000 0.00000 0.00000 2.06385 R27 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.59916 0.00000 0.00000 0.00000 0.00000 2.59916 R30 2.04186 -0.00003 0.00000 -0.00003 -0.00003 2.04183 R31 2.76654 -0.00013 0.00000 -0.00012 -0.00012 2.76642 R32 2.69032 0.00119 0.00000 0.00111 0.00111 2.69143 R33 2.65474 -0.00082 0.00000 -0.00077 -0.00077 2.65397 R34 2.65388 -0.00096 0.00000 -0.00090 -0.00090 2.65298 R35 2.61371 0.00045 0.00000 0.00042 0.00042 2.61413 R36 2.05144 0.00002 0.00000 0.00001 0.00001 2.05145 R37 2.65575 -0.00118 0.00000 -0.00110 -0.00110 2.65464 R38 2.04986 0.00001 0.00000 0.00001 0.00001 2.04987 R39 2.65292 -0.00107 0.00000 -0.00100 -0.00100 2.65192 R40 2.61649 0.00043 0.00000 0.00040 0.00040 2.61689 R41 2.05009 0.00001 0.00000 0.00001 0.00001 2.05009 R42 2.04962 -0.00002 0.00000 -0.00002 -0.00002 2.04960 R43 2.63711 0.00030 0.00000 0.00028 0.00028 2.63739 R44 2.63837 -0.00077 0.00000 -0.00073 -0.00073 2.63764 R45 2.62087 -0.00023 0.00000 -0.00022 -0.00022 2.62066 R46 2.04585 -0.00007 0.00000 -0.00006 -0.00006 2.04579 R47 2.62154 -0.00052 0.00000 -0.00049 -0.00049 2.62105 R48 2.62718 0.00048 0.00000 0.00045 0.00045 2.62764 R49 2.04794 0.00001 0.00000 0.00001 0.00001 2.04796 R50 2.61740 0.00008 0.00000 0.00007 0.00007 2.61748 R51 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 A1 1.55965 -0.00001 0.00000 -0.00001 -0.00001 1.55964 A2 1.85886 0.00005 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0.00003 0.00102 D84 3.13815 -0.00002 0.00000 -0.00002 -0.00002 3.13813 D85 0.00413 -0.00003 0.00000 -0.00003 -0.00003 0.00410 D86 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D87 -3.12893 0.00001 0.00000 0.00001 0.00001 -3.12892 D88 0.00604 0.00005 0.00000 0.00004 0.00004 0.00608 D89 3.13809 0.00005 0.00000 0.00005 0.00005 3.13813 D90 -0.00220 0.00005 0.00000 0.00005 0.00005 -0.00216 D91 0.00308 0.00001 0.00000 0.00001 0.00001 0.00309 D92 -3.13721 0.00001 0.00000 0.00001 0.00001 -3.13720 D93 -3.14057 -0.00003 0.00000 -0.00002 -0.00002 -3.14059 D94 0.00266 -0.00001 0.00000 -0.00001 -0.00001 0.00265 D95 -0.00028 -0.00003 0.00000 -0.00002 -0.00002 -0.00030 D96 -3.14024 -0.00001 0.00000 -0.00001 -0.00001 -3.14025 D97 0.00086 -0.00001 0.00000 -0.00001 -0.00001 0.00085 D98 -3.13625 0.00004 0.00000 0.00003 0.00003 -3.13622 D99 3.14081 -0.00002 0.00000 -0.00002 -0.00002 3.14079 D100 0.00369 0.00002 0.00000 0.00002 0.00002 0.00372 D101 -3.13814 0.00031 0.00000 0.00029 0.00029 -3.13786 D102 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-3.14048 D120 -0.00629 0.00004 0.00000 0.00004 0.00004 -0.00625 D121 3.11039 0.00011 0.00000 0.00010 0.00010 3.11049 D122 -0.00229 -0.00001 0.00000 -0.00001 -0.00001 -0.00230 D123 -0.02396 0.00006 0.00000 0.00005 0.00005 -0.02391 D124 -3.13664 -0.00005 0.00000 -0.00005 -0.00005 -3.13669 Item Value Threshold Converged? Maximum Force 0.053315 0.000002 NO RMS Force 0.003329 0.000001 NO Maximum Displacement 0.031663 0.000006 NO RMS Displacement 0.003220 0.000004 NO Predicted change in Energy=-1.465156D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.865293 8.178084 6.734955 2 9 0 -1.879242 10.880172 2.960644 3 9 0 2.390526 9.433216 -0.062379 4 8 0 1.176121 8.341314 4.440026 5 7 0 1.094285 11.255171 4.984164 6 7 0 2.345026 11.006117 5.454221 7 7 0 2.315403 12.913520 4.212174 8 7 0 -0.471348 7.279339 6.504334 9 7 0 3.558381 3.977494 12.087172 10 6 0 3.027744 12.031752 4.962635 11 6 0 1.102315 12.383845 4.244238 12 6 0 0.007441 10.326268 5.197605 13 6 0 0.036171 9.135892 4.205414 14 6 0 -1.262612 8.281320 4.384567 15 6 0 -1.238929 7.053264 3.476386 16 6 0 -1.414841 7.868663 5.818342 17 6 0 -2.130468 7.458374 8.104359 18 6 0 -0.854326 7.040126 7.807206 19 6 0 2.803426 4.500926 11.356618 20 6 0 0.078298 6.386508 8.727032 21 6 0 -0.208990 6.272806 10.097045 22 6 0 0.676889 5.654637 10.961172 23 6 0 1.886040 5.134556 10.470394 24 6 0 2.185264 5.244168 9.103719 25 6 0 1.289355 5.862512 8.247763 26 6 0 0.144773 9.647707 2.778891 27 6 0 1.237522 9.302955 1.982101 28 6 0 1.324302 9.781825 0.683509 29 6 0 0.355271 10.601954 0.124812 30 6 0 -0.735167 10.958767 0.910358 31 6 0 -0.818104 10.481454 2.207978 32 1 0 4.084389 12.146940 5.162039 33 1 0 0.206997 12.784797 3.787641 34 1 0 1.049469 7.926534 5.310458 35 1 0 -2.117388 8.910114 4.117191 36 1 0 -2.675850 7.363043 9.032223 37 1 0 -1.133254 6.679544 10.495530 38 1 0 0.446109 5.574274 12.018030 39 1 0 3.118189 4.841781 8.723375 40 1 0 1.517977 5.942999 7.190590 41 1 0 2.010252 8.658062 2.380842 42 1 0 0.458316 10.954730 -0.894700 43 1 0 -1.517449 11.606951 0.532278 44 1 0 -0.928377 10.881441 5.103835 45 1 0 0.083608 9.950658 6.221035 46 1 0 -0.378224 6.423465 3.711579 47 1 0 -2.148236 6.461530 3.603689 48 1 0 -1.171122 7.351439 2.426870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.745420 0.000000 3 F 8.683475 5.428007 0.000000 4 O 4.650417 4.239058 4.789434 0.000000 5 N 5.311496 3.616230 5.519724 2.965357 0.000000 6 N 6.065103 4.906957 5.736633 3.081575 1.359167 7 N 7.458445 4.826580 5.512709 4.717515 2.199368 8 N 2.567471 5.244607 7.480054 2.846632 4.535345 9 N 9.357071 12.669184 13.369382 9.121235 10.463703 10 C 7.260837 5.423340 5.692908 4.161845 2.083700 11 C 6.295555 3.577475 5.377048 4.047942 1.349615 12 C 3.902659 2.978318 5.843292 2.424826 1.445560 13 C 3.966670 2.874156 4.883179 1.409213 2.493471 14 C 2.846677 3.026851 5.869209 2.440101 3.841649 15 C 3.811634 3.914232 5.599997 2.901748 5.037191 16 C 1.743483 4.177475 7.177152 2.972581 4.296510 17 C 1.712664 6.183012 9.541226 5.014026 5.877952 18 C 2.547285 6.267821 8.842302 4.141704 5.434450 19 C 8.186308 11.537527 12.445539 8.076877 9.441883 20 C 3.980307 7.568105 9.585539 4.837861 6.224561 21 C 4.689315 8.657124 10.952606 6.180544 7.256999 22 C 6.064301 9.891839 11.778492 7.070560 8.201513 23 C 6.766959 10.177711 11.387373 6.866777 8.257573 24 C 6.302939 9.274811 10.080059 5.688648 7.368387 25 C 4.991149 7.947991 9.111584 4.544903 6.306338 26 C 5.183699 2.376687 3.627978 2.351534 2.889419 27 C 6.378718 3.627586 2.350805 2.640060 3.583859 28 C 7.532908 4.080980 1.347112 4.025972 4.551845 29 C 7.742168 3.621104 2.354411 4.940178 4.958440 30 C 6.796732 2.349203 3.611576 4.791935 4.475561 31 C 5.476314 1.360697 4.068001 3.679561 3.458767 32 H 8.156223 6.481955 6.126011 4.843770 3.125319 33 H 6.272753 2.943453 5.551896 4.594491 2.135112 34 H 4.173468 4.777337 5.738980 0.972489 3.344891 35 H 2.819206 2.296834 6.169581 3.357821 4.070107 36 H 2.444917 7.061789 10.614403 6.073135 6.763827 37 H 4.403125 8.658885 11.466000 6.690577 7.501563 38 H 6.756929 10.751561 12.829983 8.100344 9.064656 39 H 7.133498 9.728595 9.939831 5.862204 7.694768 40 H 4.941282 7.335477 8.096203 3.665294 5.767755 41 H 6.554360 4.516869 2.591292 2.244180 3.789625 42 H 8.773128 4.509258 2.596382 5.983685 5.920790 43 H 7.214362 2.560481 4.511209 5.761093 5.173412 44 H 3.704097 2.344657 6.308902 3.364789 2.060378 45 H 3.478815 3.917515 6.713487 2.637341 2.062297 46 H 4.290106 4.762269 5.564830 2.573863 5.208948 47 H 3.642191 4.473284 6.547620 3.909527 5.949676 48 H 4.702463 3.638448 4.818245 3.246875 5.187575 6 7 8 9 10 6 N 0.000000 7 N 2.276345 0.000000 8 N 4.787856 6.690588 0.000000 9 N 9.740113 11.975523 7.636032 0.000000 10 C 1.326532 1.359462 6.099664 10.766228 0.000000 11 C 2.215068 1.324072 5.800037 11.756301 2.085028 12 C 2.447927 3.604391 3.349710 10.019094 3.476509 13 C 3.223053 4.411963 2.998232 10.056696 4.231890 14 C 4.645829 5.855697 2.474565 10.054601 5.727744 15 C 5.690484 6.893276 3.131894 10.325705 6.723003 16 C 4.910478 6.476502 1.306930 8.897885 6.148178 17 C 6.296011 8.041983 2.311886 7.768032 7.575841 18 C 5.612617 7.580778 1.378903 6.868028 6.933857 19 C 8.795790 11.047759 6.479844 1.173733 9.881633 20 C 6.098371 8.245633 2.457569 5.404153 7.398560 21 C 7.105142 9.225148 3.740256 4.839644 8.366843 22 C 7.857959 10.046148 4.880729 3.519045 9.065129 23 C 7.736141 9.993095 5.087927 2.597978 8.900011 24 C 6.822346 9.097423 4.237489 3.520072 7.995601 25 C 5.947687 8.188740 2.854298 4.841780 7.202332 26 C 3.720723 4.175101 4.457319 11.421389 4.331735 27 C 4.022803 4.378497 5.240786 11.655873 4.419820 28 C 5.029957 4.820920 6.585499 12.989415 5.125896 29 C 5.703075 5.088416 7.240260 14.044267 5.708849 30 C 5.489674 4.901941 6.700773 13.859794 5.633093 31 C 4.562757 4.444166 5.369586 12.611645 4.978162 32 H 2.100532 2.149233 6.800737 10.722593 1.081448 33 H 3.242277 2.154570 6.176620 12.557172 3.147109 34 H 3.344094 5.261069 2.038893 8.234890 4.570270 35 H 5.108230 5.973769 3.326759 10.957449 6.077152 36 H 7.161234 8.885566 3.355154 7.724007 8.419582 37 H 7.498830 9.499276 4.089929 5.643211 8.750597 38 H 8.728939 10.876129 5.843785 3.498674 9.906687 39 H 7.020269 9.281615 4.873459 3.500841 8.114618 40 H 5.416101 7.622009 2.492823 5.657118 6.657033 41 H 3.882151 4.642824 5.006236 10.886564 4.368378 42 H 6.623527 5.776313 8.313752 15.060585 6.486163 43 H 6.285319 5.471701 7.449027 14.747482 6.361391 44 H 3.294462 3.930206 3.891710 10.796410 4.122384 45 H 2.610748 4.218410 2.743024 9.064453 3.818698 46 H 5.608350 7.044646 2.922443 9.572366 6.679719 47 H 6.653355 7.869085 3.448841 10.521663 7.724304 48 H 5.906337 6.802934 4.137704 11.272672 6.779816 11 12 13 14 15 11 C 0.000000 12 C 2.518190 0.000000 13 C 3.418679 1.549924 0.000000 14 C 4.737434 2.540842 1.565001 0.000000 15 C 5.872487 3.902382 2.548470 1.527571 0.000000 16 C 5.403771 2.906548 2.512537 1.499723 2.486077 17 C 7.043557 4.609197 4.765519 3.907335 4.730443 18 C 6.714054 4.283852 4.261236 3.663566 4.347884 19 C 10.752681 8.926678 8.959929 8.912549 9.217001 20 C 7.557255 5.289951 5.292061 4.923957 5.454258 21 C 8.562691 6.362540 6.555050 6.146271 6.745593 22 C 9.517376 7.449229 7.626921 7.342537 7.851658 23 C 9.588088 7.634482 7.660462 7.540120 7.897026 24 C 8.704156 6.769666 6.614946 6.586542 6.831164 25 C 7.654475 5.556248 5.350334 5.223739 5.529571 26 C 3.248165 2.515846 1.519446 2.534945 3.021964 27 C 3.824582 3.591620 2.532641 3.614727 3.664260 28 C 4.415719 4.733667 3.805302 4.758306 4.670691 29 C 4.550041 5.092172 4.347697 5.113551 5.134951 30 C 4.064719 4.396818 3.843856 4.417811 4.700131 31 C 3.384295 3.105394 2.555401 3.126615 3.679462 32 H 3.129098 4.465156 5.135135 6.643636 7.558087 33 H 1.082052 2.841159 3.676714 4.774660 5.919295 34 H 4.583365 2.618641 1.926250 2.515723 3.059932 35 H 4.738083 2.772668 2.167159 1.094310 2.151793 36 H 7.899860 5.539409 5.813445 4.943802 5.747002 37 H 8.753026 6.532059 6.853230 6.318725 7.029880 38 H 10.355323 8.324186 8.595937 8.277534 8.830993 39 H 9.000508 7.224085 6.953430 7.060247 7.169800 40 H 7.094946 5.046460 4.615364 4.590553 4.756945 41 H 4.263573 3.837749 2.730271 3.855968 3.785865 42 H 5.372688 6.141207 5.431163 6.162741 6.099874 43 H 4.609270 5.072545 4.691673 5.095576 5.429678 44 H 2.668302 1.092138 2.187340 2.718398 4.171327 45 H 3.296345 1.092837 2.174585 2.823404 4.204414 46 H 6.164564 4.193911 2.787985 2.164875 1.092143 47 H 6.786030 4.703585 3.505128 2.169271 1.092334 48 H 5.813471 4.232681 2.793751 2.169246 1.093156 16 17 18 19 20 16 C 0.000000 17 C 2.430295 0.000000 18 C 2.226260 1.375416 0.000000 19 C 7.733558 6.608100 5.694296 0.000000 20 C 3.589808 2.532837 1.463928 4.230421 0.000000 21 C 4.723149 3.011386 2.499720 3.714934 1.404422 22 C 5.977118 4.392732 3.769841 2.451445 2.425970 23 C 6.325562 5.208703 4.270055 1.424246 2.806176 24 C 5.535560 4.952471 3.761053 2.451548 2.426137 25 C 4.152036 3.776576 2.485203 3.716356 1.403898 26 C 3.851708 6.191164 5.751664 10.350613 6.783820 27 C 4.879443 7.226886 6.589998 10.648619 7.439324 28 C 6.126141 8.508988 7.937909 11.999623 8.819238 29 C 6.558998 8.929399 8.553884 13.014202 9.583573 30 C 5.839435 8.121162 7.933250 12.780833 9.092176 31 C 4.496387 6.754896 6.572321 11.514330 7.750495 32 H 6.998279 8.322520 7.580723 9.923467 7.870229 33 H 5.560798 7.243520 7.091160 11.517524 8.084073 34 H 2.516767 4.258762 3.262500 7.167092 3.871412 35 H 2.114736 4.243257 4.325320 9.801257 5.695635 36 H 3.489244 1.080491 2.218758 6.604315 2.938042 37 H 4.834189 2.705311 2.726702 4.580971 2.163634 38 H 6.867567 5.050287 4.644447 2.673290 3.409645 39 H 6.176535 5.897299 4.631734 2.673803 3.409857 40 H 3.767315 4.054933 2.685466 4.592139 2.151750 41 H 4.916383 7.165436 6.345783 9.923480 7.011885 42 H 7.622168 9.995467 9.631735 14.044426 10.657898 43 H 6.475168 8.655801 8.615115 13.650343 9.846493 44 H 3.134325 4.708031 4.697808 9.681664 5.860492 45 H 2.596577 3.828907 3.444831 7.966882 4.356973 46 H 2.757104 4.841272 4.169066 8.500921 5.036322 47 H 2.724441 4.609777 4.436049 9.405893 5.586745 48 H 3.439332 5.758964 5.398638 10.181495 6.494935 21 22 23 24 25 21 C 0.000000 22 C 1.383340 0.000000 23 C 2.413329 1.404775 0.000000 24 C 2.788772 2.427717 1.403335 0.000000 25 C 2.415207 2.789429 2.413719 1.384797 0.000000 26 C 8.066628 9.120169 9.086240 7.972340 6.748802 27 C 8.782170 9.708153 9.478778 8.251630 7.148276 28 C 10.162621 11.094286 10.848768 9.603724 8.519400 29 C 10.886016 11.916630 11.801134 10.614872 9.450775 30 C 10.326196 11.451924 11.497236 10.407532 9.160132 31 C 8.962205 10.107006 10.206332 9.165185 7.890184 32 H 8.791634 9.348315 9.065588 8.172623 7.538431 33 H 9.076764 10.125193 10.295851 9.435852 8.305553 34 H 5.218233 6.101713 5.926207 4.782672 3.597985 35 H 6.808526 8.077511 8.405085 7.537734 6.160796 36 H 2.899630 4.228517 5.276867 5.303317 4.311591 37 H 1.085582 2.131636 3.391719 3.874274 3.404266 38 H 2.146458 1.084742 2.159150 3.409815 3.874152 39 H 3.873619 3.410045 2.157772 1.084861 2.147727 40 H 3.396862 3.873999 3.397965 2.143292 1.084602 41 H 8.375815 9.188062 8.824476 7.542041 6.538774 42 H 11.965959 12.988474 12.848275 11.643077 10.497901 43 H 11.029503 12.206842 12.338629 11.298880 10.020251 44 H 6.832948 8.012787 8.351502 7.581074 6.323944 45 H 5.351230 6.424693 6.670881 5.905749 4.719576 46 H 6.389485 7.366204 7.243601 6.085834 4.865434 47 H 6.779378 7.922434 8.073900 7.107145 5.808896 48 H 7.805174 8.895425 8.885892 7.764421 6.492584 26 27 28 29 30 26 C 0.000000 27 C 1.395646 0.000000 28 C 2.408299 1.386791 0.000000 29 C 2.828256 2.432137 1.387002 0.000000 30 C 2.446342 2.789597 2.382869 1.390486 0.000000 31 C 1.395782 2.380226 2.720917 2.393932 1.385108 32 H 5.238906 5.128832 5.767936 6.454995 6.535799 33 H 3.295873 4.055266 4.461149 4.266509 3.535649 34 H 3.192137 3.606640 4.992624 5.876283 5.633847 35 H 2.729920 3.996042 4.939158 4.991538 4.048616 36 H 7.230475 8.293488 9.568320 9.950890 9.091764 37 H 8.365994 9.218532 10.580146 11.187171 10.504558 38 H 10.101750 10.735421 12.122131 12.912569 12.400345 39 H 8.202135 8.299624 9.605286 10.712077 10.644675 40 H 5.922300 6.204539 7.557526 8.543006 8.347209 41 H 2.148919 1.082586 2.148094 3.406955 3.872065 42 H 3.911762 3.407566 2.148576 1.083731 2.163943 43 H 3.413046 3.873015 3.380754 2.164053 1.083998 44 H 2.842379 4.114361 5.081634 5.149421 4.198638 45 H 3.455991 4.440675 5.677325 6.136930 5.467171 46 H 3.396936 3.727357 4.831810 5.555420 5.342585 47 H 4.011223 4.708142 5.622307 5.959299 5.429175 48 H 2.669896 3.131740 3.895282 4.265582 3.937344 31 32 33 34 35 31 C 0.000000 32 H 5.961104 0.000000 33 H 2.975156 4.162932 0.000000 34 H 4.431796 5.200442 5.160566 0.000000 35 H 2.793267 7.073245 4.530401 3.524244 0.000000 36 H 7.729555 9.141380 8.075386 5.295947 5.182938 37 H 9.123451 9.249991 9.168760 5.762312 6.828409 38 H 11.041547 10.170625 10.944776 7.133631 8.951123 39 H 9.473685 8.184253 9.794284 5.044136 8.073384 40 H 7.133110 7.013585 7.752995 2.772870 5.609405 41 H 3.369605 4.920302 4.718130 3.168736 4.485070 42 H 3.388192 7.159180 5.033549 6.929892 5.994477 43 H 2.136305 7.287446 3.867612 6.554810 4.525976 44 H 2.925430 5.170368 2.577636 3.561747 2.504664 45 H 4.147222 4.685229 3.737509 2.420561 3.217650 46 H 4.349895 7.401143 6.388648 2.618002 3.061477 47 H 4.458369 8.578925 6.750161 3.909554 2.502040 48 H 3.157456 7.622229 5.768213 3.684675 2.486377 36 37 38 39 40 36 H 0.000000 37 H 2.233392 0.000000 38 H 4.675614 2.456423 0.000000 39 H 6.326375 4.959099 4.304800 0.000000 40 H 4.795448 4.300483 4.958733 2.474427 0.000000 41 H 8.238780 8.924367 10.238735 7.484601 5.545050 42 H 11.012130 12.269786 13.988854 11.702582 9.571428 43 H 9.570878 11.121750 13.121404 11.590976 9.253501 44 H 5.555629 6.838734 8.823906 8.121161 5.892996 45 H 4.713082 5.518356 7.272503 6.447559 4.365637 46 H 5.871213 6.830640 8.390338 6.312268 3.991233 47 H 5.528117 6.969590 8.849801 7.521303 5.155176 48 H 6.774587 8.096675 9.887573 8.021381 5.648715 41 42 43 44 45 41 H 0.000000 42 H 4.290963 0.000000 43 H 4.955583 2.522955 0.000000 44 H 4.581883 6.157167 4.666102 0.000000 45 H 4.486630 7.195988 6.137478 1.771611 0.000000 46 H 3.531162 6.515364 6.186624 4.702616 4.353361 47 H 4.859335 6.871569 6.025514 4.824325 4.899555 48 H 3.439553 5.164455 4.671060 4.436889 4.767177 46 47 48 46 H 0.000000 47 H 1.773705 0.000000 48 H 1.772090 1.769631 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2410935 0.0700480 0.0648011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.1798650018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000296 -0.000249 0.000309 Rot= 1.000000 -0.000002 -0.000017 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3161. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2645 5. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3113. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2317 863. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28483087 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000193686 -0.000434957 -0.000130804 2 9 -0.000180217 -0.000291710 -0.000002408 3 9 -0.000154828 -0.000032405 0.000038810 4 8 0.000383902 0.000856700 0.000202060 5 7 0.000700603 0.000447517 0.000331977 6 7 -0.000312313 -0.000527321 0.000207990 7 7 -0.001208442 -0.000395206 -0.000275732 8 7 0.000118302 0.000083956 0.000071337 9 7 -0.006690037 0.004686386 -0.006468183 10 6 -0.000951736 -0.000202221 -0.000601058 11 6 0.001353488 0.001142584 0.000915944 12 6 0.000194781 -0.000055066 -0.000192920 13 6 0.000329612 0.000199687 -0.000002825 14 6 -0.000040210 -0.000222915 -0.000127908 15 6 -0.000396603 0.000045016 -0.000079026 16 6 0.000214602 0.000816569 0.000248044 17 6 -0.000077594 -0.000166305 -0.000036611 18 6 0.000024377 -0.000236538 0.000054069 19 6 0.006442871 -0.004599264 0.006239687 20 6 0.000229991 0.000051617 0.000072732 21 6 -0.000071306 -0.000206455 -0.000393614 22 6 0.000280959 -0.000040917 -0.000024129 23 6 0.000059091 -0.000063312 0.000134246 24 6 -0.000022421 -0.000063273 0.000200426 25 6 -0.000344196 0.000204658 0.000095296 26 6 -0.000977809 -0.001022965 -0.000547070 27 6 -0.000109243 -0.000313109 -0.000364140 28 6 -0.000059598 0.000057261 -0.000052300 29 6 0.000472506 -0.000021126 0.000019143 30 6 -0.000024602 0.000185460 0.000156802 31 6 0.000626863 0.000518670 0.000473748 32 1 -0.000103866 0.000021833 0.000046981 33 1 0.000217370 -0.000297839 -0.000545535 34 1 -0.000334307 -0.000688034 0.000045057 35 1 0.000019503 0.000142531 0.000039385 36 1 0.000076631 0.000179789 0.000048719 37 1 0.000062291 0.000125437 0.000006231 38 1 0.000023445 -0.000021925 -0.000012346 39 1 -0.000002153 0.000011338 0.000024666 40 1 -0.000022734 0.000005443 0.000013510 41 1 0.000145214 0.000292063 0.000085871 42 1 0.000023240 0.000002243 -0.000004638 43 1 -0.000046421 -0.000060250 -0.000010523 44 1 -0.000065366 -0.000028170 0.000056639 45 1 0.000171630 -0.000040204 -0.000034594 46 1 0.000050771 0.000040885 -0.000064484 47 1 0.000074928 -0.000087389 0.000128609 48 1 0.000092717 0.000001235 0.000012867 ------------------------------------------------------------------- Cartesian Forces: Max 0.006690037 RMS 0.001254578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010419896 RMS 0.000674106 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 Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 ITU= 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00410925 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29471 0.00001 0.00000 0.00005 0.00005 3.29476 R2 3.23647 0.00000 0.00000 0.00002 0.00002 3.23649 R3 2.57134 0.00005 0.00000 0.00025 0.00025 2.57159 R4 2.54567 -0.00013 0.00000 -0.00064 -0.00064 2.54503 R5 2.66303 -0.00001 0.00000 -0.00006 -0.00006 2.66296 R6 1.83774 0.00038 0.00000 0.00181 0.00181 1.83955 R7 2.56845 -0.00084 0.00000 -0.00404 -0.00404 2.56442 R8 2.55040 0.00017 0.00000 0.00082 0.00082 2.55123 R9 2.73171 -0.00012 0.00000 -0.00058 -0.00058 2.73114 R10 2.50678 -0.00009 0.00000 -0.00043 -0.00043 2.50635 R11 2.56901 -0.00013 0.00000 -0.00064 -0.00064 2.56837 R12 2.50213 -0.00177 0.00000 -0.00850 -0.00850 2.49363 R13 2.46974 0.00007 0.00000 0.00036 0.00036 2.47010 R14 2.60575 -0.00000 0.00000 -0.00001 -0.00001 2.60574 R15 2.21803 -0.01042 0.00000 -0.05000 -0.05000 2.16803 R16 2.04364 -0.00009 0.00000 -0.00043 -0.00043 2.04321 R17 2.04478 -0.00006 0.00000 -0.00029 -0.00029 2.04449 R18 2.92893 -0.00000 0.00000 -0.00001 -0.00001 2.92892 R19 2.06384 0.00004 0.00000 0.00018 0.00018 2.06402 R20 2.06516 -0.00001 0.00000 -0.00003 -0.00003 2.06513 R21 2.95742 -0.00004 0.00000 -0.00018 -0.00018 2.95724 R22 2.87134 -0.00006 0.00000 -0.00027 -0.00027 2.87107 R23 2.88669 0.00000 0.00000 0.00001 0.00001 2.88670 R24 2.83407 0.00004 0.00000 0.00018 0.00018 2.83424 R25 2.06795 0.00006 0.00000 0.00027 0.00027 2.06822 R26 2.06385 0.00000 0.00000 0.00002 0.00002 2.06387 R27 2.06421 -0.00000 0.00000 -0.00001 -0.00001 2.06421 R28 2.06577 -0.00001 0.00000 -0.00003 -0.00003 2.06574 R29 2.59916 0.00001 0.00000 0.00007 0.00007 2.59923 R30 2.04183 -0.00001 0.00000 -0.00006 -0.00006 2.04177 R31 2.76642 -0.00016 0.00000 -0.00075 -0.00075 2.76567 R32 2.69143 -0.00034 0.00000 -0.00164 -0.00164 2.68979 R33 2.65397 -0.00031 0.00000 -0.00148 -0.00148 2.65249 R34 2.65298 -0.00039 0.00000 -0.00185 -0.00185 2.65113 R35 2.61413 0.00008 0.00000 0.00036 0.00036 2.61450 R36 2.05145 -0.00000 0.00000 -0.00001 -0.00001 2.05144 R37 2.65464 -0.00028 0.00000 -0.00133 -0.00133 2.65331 R38 2.04987 -0.00001 0.00000 -0.00007 -0.00007 2.04980 R39 2.65192 -0.00020 0.00000 -0.00097 -0.00097 2.65095 R40 2.61689 0.00008 0.00000 0.00036 0.00036 2.61725 R41 2.05009 -0.00002 0.00000 -0.00008 -0.00008 2.05001 R42 2.04960 -0.00002 0.00000 -0.00009 -0.00009 2.04951 R43 2.63739 0.00016 0.00000 0.00076 0.00076 2.63815 R44 2.63764 -0.00040 0.00000 -0.00194 -0.00194 2.63570 R45 2.62066 -0.00013 0.00000 -0.00062 -0.00062 2.62003 R46 2.04579 -0.00004 0.00000 -0.00018 -0.00018 2.04561 R47 2.62105 -0.00027 0.00000 -0.00127 -0.00127 2.61978 R48 2.62764 0.00026 0.00000 0.00125 0.00125 2.62889 R49 2.04796 0.00001 0.00000 0.00004 0.00004 2.04799 R50 2.61748 0.00005 0.00000 0.00024 0.00024 2.61772 R51 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 A1 1.55964 0.00000 0.00000 0.00001 0.00001 1.55965 A2 1.85892 0.00003 0.00000 0.00016 0.00016 1.85908 A3 1.91492 0.00036 0.00000 0.00174 0.00175 1.91667 A4 2.12123 -0.00029 0.00000 -0.00137 -0.00137 2.11986 A5 2.24314 -0.00009 0.00000 -0.00044 -0.00044 2.24269 A6 1.77600 -0.00086 0.00000 -0.00410 -0.00410 1.77190 A7 1.77954 -0.00035 0.00000 -0.00166 -0.00166 1.77787 A8 1.95376 -0.00002 0.00000 -0.00008 -0.00008 1.95368 A9 2.02237 0.00063 0.00000 0.00300 0.00300 2.02537 A10 2.11400 -0.00032 0.00000 -0.00154 -0.00154 2.11246 A11 2.14679 -0.00030 0.00000 -0.00146 -0.00146 2.14533 A12 1.93187 0.00021 0.00000 0.00103 0.00103 1.93289 A13 2.13686 -0.00001 0.00000 -0.00004 -0.00004 2.13681 A14 2.21382 -0.00019 0.00000 -0.00090 -0.00090 2.21293 A15 1.96608 -0.00002 0.00000 -0.00010 -0.00010 1.96598 A16 1.88064 -0.00003 0.00000 -0.00015 -0.00015 1.88049 A17 1.88256 0.00004 0.00000 0.00018 0.00018 1.88274 A18 1.92979 -0.00001 0.00000 -0.00004 -0.00004 1.92975 A19 1.91159 -0.00000 0.00000 -0.00002 -0.00002 1.91157 A20 1.89109 0.00003 0.00000 0.00014 0.00014 1.89123 A21 1.91927 -0.00002 0.00000 -0.00011 -0.00011 1.91916 A22 1.92237 0.00005 0.00000 0.00022 0.00022 1.92259 A23 1.86336 0.00004 0.00000 0.00019 0.00019 1.86356 A24 1.90786 -0.00002 0.00000 -0.00011 -0.00011 1.90775 A25 1.92157 -0.00003 0.00000 -0.00016 -0.00016 1.92141 A26 1.92914 -0.00001 0.00000 -0.00003 -0.00003 1.92911 A27 1.93699 0.00000 0.00000 0.00002 0.00002 1.93701 A28 1.92189 0.00004 0.00000 0.00018 0.00018 1.92207 A29 1.88231 0.00001 0.00000 0.00007 0.00007 1.88238 A30 1.92704 -0.00005 0.00000 -0.00022 -0.00022 1.92682 A31 1.90581 0.00000 0.00000 0.00002 0.00002 1.90583 A32 1.88852 -0.00001 0.00000 -0.00007 -0.00007 1.88845 A33 1.92600 -0.00003 0.00000 -0.00013 -0.00013 1.92587 A34 1.93190 0.00002 0.00000 0.00010 0.00010 1.93200 A35 1.93101 0.00000 0.00000 0.00002 0.00002 1.93102 A36 1.89500 -0.00002 0.00000 -0.00011 -0.00011 1.89489 A37 1.89142 -0.00005 0.00000 -0.00025 -0.00025 1.89118 A38 1.88734 0.00008 0.00000 0.00037 0.00037 1.88771 A39 1.98740 -0.00000 0.00000 -0.00002 -0.00002 1.98738 A40 2.13913 0.00002 0.00000 0.00008 0.00008 2.13921 A41 2.15628 -0.00001 0.00000 -0.00003 -0.00003 2.15625 A42 1.93171 0.00001 0.00000 0.00004 0.00004 1.93175 A43 2.10266 -0.00001 0.00000 -0.00004 -0.00004 2.10262 A44 2.24852 -0.00000 0.00000 -0.00001 -0.00001 2.24851 A45 1.99224 0.00001 0.00000 0.00005 0.00005 1.99228 A46 2.08771 -0.00000 0.00000 -0.00000 -0.00000 2.08770 A47 2.20323 -0.00001 0.00000 -0.00004 -0.00004 2.20319 A48 2.11620 0.00001 0.00000 0.00004 0.00004 2.11624 A49 2.09637 -0.00001 0.00000 -0.00006 -0.00006 2.09631 A50 2.07061 0.00000 0.00000 0.00002 0.00002 2.07063 A51 2.11127 0.00003 0.00000 0.00013 0.00013 2.11140 A52 2.09660 -0.00003 0.00000 -0.00016 -0.00016 2.09644 A53 2.07529 0.00001 0.00000 0.00002 0.00002 2.07531 A54 2.09257 -0.00001 0.00000 -0.00005 -0.00005 2.09252 A55 2.10072 0.00003 0.00000 0.00015 0.00015 2.10088 A56 2.08987 -0.00002 0.00000 -0.00010 -0.00010 2.08977 A57 2.09641 0.00000 0.00000 0.00001 0.00001 2.09642 A58 2.09832 0.00004 0.00000 0.00017 0.00017 2.09849 A59 2.08846 -0.00004 0.00000 -0.00018 -0.00018 2.08828 A60 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A61 2.08958 -0.00002 0.00000 -0.00010 -0.00010 2.08948 A62 2.10049 0.00002 0.00000 0.00010 0.00010 2.10059 A63 2.11034 0.00002 0.00000 0.00008 0.00008 2.11042 A64 2.07932 -0.00003 0.00000 -0.00014 -0.00014 2.07918 A65 2.09352 0.00001 0.00000 0.00006 0.00006 2.09358 A66 2.10453 0.00015 0.00000 0.00070 0.00070 2.10523 A67 2.13639 -0.00020 0.00000 -0.00095 -0.00095 2.13544 A68 2.04223 0.00005 0.00000 0.00023 0.00023 2.04247 A69 2.09243 0.00003 0.00000 0.00017 0.00017 2.09260 A70 2.08948 -0.00000 0.00000 -0.00002 -0.00002 2.08946 A71 2.10126 -0.00003 0.00000 -0.00014 -0.00014 2.10112 A72 2.06991 0.00001 0.00000 0.00007 0.00007 2.06998 A73 2.07483 -0.00000 0.00000 -0.00002 -0.00002 2.07481 A74 2.13845 -0.00001 0.00000 -0.00005 -0.00005 2.13840 A75 2.06242 -0.00003 0.00000 -0.00014 -0.00014 2.06228 A76 2.10016 -0.00001 0.00000 -0.00003 -0.00003 2.10013 A77 2.12058 0.00004 0.00000 0.00018 0.00018 2.12076 A78 2.08035 0.00001 0.00000 0.00002 0.00002 2.08037 A79 2.12039 0.00001 0.00000 0.00006 0.00006 2.12045 A80 2.08243 -0.00002 0.00000 -0.00009 -0.00009 2.08234 A81 2.07917 -0.00009 0.00000 -0.00042 -0.00042 2.07875 A82 2.05322 0.00014 0.00000 0.00066 0.00066 2.05388 A83 2.15044 -0.00005 0.00000 -0.00023 -0.00023 2.15021 A84 3.14107 -0.00003 0.00000 -0.00017 -0.00017 3.14091 A85 3.14323 -0.00008 0.00000 -0.00037 -0.00037 3.14286 D1 -0.00416 0.00008 0.00000 0.00039 0.00039 -0.00377 D2 -3.11727 -0.00022 0.00000 -0.00108 -0.00108 -3.11835 D3 0.00716 -0.00011 0.00000 -0.00052 -0.00052 0.00664 D4 -3.11037 -0.00009 0.00000 -0.00044 -0.00044 -3.11081 D5 1.17811 0.00040 0.00000 0.00190 0.00190 1.18001 D6 -0.92561 0.00041 0.00000 0.00197 0.00197 -0.92364 D7 -3.02074 0.00037 0.00000 0.00177 0.00177 -3.01898 D8 0.00968 -0.00010 0.00000 -0.00050 -0.00050 0.00918 D9 3.06416 -0.00026 0.00000 -0.00124 -0.00124 3.06292 D10 -0.01254 0.00013 0.00000 0.00060 0.00060 -0.01194 D11 -3.11806 -0.00040 0.00000 -0.00194 -0.00194 -3.12000 D12 -3.05921 0.00030 0.00000 0.00145 0.00145 -3.05776 D13 0.11845 -0.00023 0.00000 -0.00109 -0.00109 0.11736 D14 -1.39468 0.00003 0.00000 0.00014 0.00014 -1.39454 D15 2.75520 0.00008 0.00000 0.00036 0.00036 2.75557 D16 0.71708 0.00004 0.00000 0.00018 0.00018 0.71726 D17 1.64203 -0.00013 0.00000 -0.00064 -0.00064 1.64139 D18 -0.49127 -0.00009 0.00000 -0.00042 -0.00042 -0.49169 D19 -2.52939 -0.00013 0.00000 -0.00061 -0.00061 -2.52999 D20 -0.00415 0.00004 0.00000 0.00021 0.00021 -0.00394 D21 3.13092 -0.00003 0.00000 -0.00012 -0.00012 3.13080 D22 -0.00297 0.00003 0.00000 0.00014 0.00014 -0.00283 D23 -3.13791 0.00010 0.00000 0.00048 0.00048 -3.13743 D24 0.00914 -0.00010 0.00000 -0.00046 -0.00046 0.00868 D25 3.11269 0.00047 0.00000 0.00225 0.00225 3.11493 D26 -0.00010 -0.00003 0.00000 -0.00014 -0.00014 -0.00024 D27 3.11269 0.00028 0.00000 0.00134 0.00134 3.11403 D28 0.00585 -0.00006 0.00000 -0.00028 -0.00028 0.00558 D29 -3.14015 -0.00009 0.00000 -0.00044 -0.00044 -3.14059 D30 1.15196 0.00012 0.00000 0.00059 0.00059 1.15256 D31 -3.01877 0.00015 0.00000 0.00073 0.00073 -3.01804 D32 -0.89648 0.00011 0.00000 0.00052 0.00052 -0.89596 D33 -3.02588 0.00006 0.00000 0.00030 0.00030 -3.02557 D34 -0.91342 0.00009 0.00000 0.00044 0.00044 -0.91299 D35 1.20887 0.00005 0.00000 0.00023 0.00023 1.20909 D36 -0.94313 0.00009 0.00000 0.00044 0.00044 -0.94269 D37 1.16932 0.00012 0.00000 0.00058 0.00058 1.16989 D38 -2.99157 0.00008 0.00000 0.00036 0.00036 -2.99121 D39 -0.97741 -0.00003 0.00000 -0.00014 -0.00014 -0.97755 D40 1.16173 -0.00006 0.00000 -0.00028 -0.00028 1.16146 D41 -3.06423 -0.00005 0.00000 -0.00022 -0.00022 -3.06445 D42 -3.08798 -0.00002 0.00000 -0.00007 -0.00007 -3.08806 D43 -0.94884 -0.00004 0.00000 -0.00021 -0.00021 -0.94904 D44 1.10839 -0.00003 0.00000 -0.00015 -0.00015 1.10823 D45 1.07749 0.00004 0.00000 0.00022 0.00022 1.07770 D46 -3.06655 0.00002 0.00000 0.00008 0.00008 -3.06647 D47 -1.00933 0.00003 0.00000 0.00014 0.00014 -1.00919 D48 -0.00177 -0.00003 0.00000 -0.00012 -0.00012 -0.00189 D49 -3.13377 0.00030 0.00000 0.00143 0.00143 -3.13234 D50 2.08107 -0.00005 0.00000 -0.00022 -0.00022 2.08085 D51 -1.05093 0.00028 0.00000 0.00132 0.00132 -1.04960 D52 -2.09254 -0.00010 0.00000 -0.00048 -0.00048 -2.09303 D53 1.05864 0.00022 0.00000 0.00106 0.00106 1.05971 D54 1.04547 -0.00005 0.00000 -0.00025 -0.00025 1.04521 D55 -3.13953 -0.00009 0.00000 -0.00041 -0.00041 -3.13995 D56 -1.04767 0.00003 0.00000 0.00012 0.00012 -1.04754 D57 -1.09070 -0.00007 0.00000 -0.00035 -0.00035 -1.09105 D58 1.00748 -0.00011 0.00000 -0.00050 -0.00050 1.00698 D59 3.09935 0.00001 0.00000 0.00003 0.00003 3.09938 D60 3.11818 -0.00003 0.00000 -0.00014 -0.00014 3.11803 D61 -1.06683 -0.00006 0.00000 -0.00030 -0.00030 -1.06713 D62 1.02504 0.00005 0.00000 0.00024 0.00024 1.02527 D63 2.20445 0.00031 0.00000 0.00151 0.00151 2.20596 D64 -0.90589 -0.00002 0.00000 -0.00010 -0.00010 -0.90599 D65 -1.93374 0.00031 0.00000 0.00151 0.00151 -1.93223 D66 1.23911 -0.00002 0.00000 -0.00010 -0.00010 1.23901 D67 0.15107 0.00028 0.00000 0.00136 0.00136 0.15243 D68 -2.95927 -0.00005 0.00000 -0.00025 -0.00025 -2.95952 D69 -0.00890 0.00012 0.00000 0.00057 0.00057 -0.00833 D70 3.13745 0.00015 0.00000 0.00074 0.00074 3.13819 D71 3.10607 0.00010 0.00000 0.00047 0.00047 3.10654 D72 -0.03077 0.00014 0.00000 0.00065 0.00065 -0.03012 D73 3.00403 0.00006 0.00000 0.00030 0.00030 3.00433 D74 -0.13335 -0.00003 0.00000 -0.00013 -0.00013 -0.13348 D75 -0.14256 0.00002 0.00000 0.00012 0.00012 -0.14244 D76 3.00325 -0.00007 0.00000 -0.00032 -0.00032 3.00293 D77 -3.14096 -0.00009 0.00000 -0.00044 -0.00044 -3.14140 D78 -0.00804 -0.00014 0.00000 -0.00066 -0.00066 -0.00871 D79 -0.00352 -0.00000 0.00000 -0.00002 -0.00002 -0.00354 D80 3.12939 -0.00005 0.00000 -0.00023 -0.00023 3.12916 D81 3.13851 0.00011 0.00000 0.00055 0.00055 3.13906 D82 -0.00757 0.00007 0.00000 0.00033 0.00033 -0.00724 D83 0.00102 0.00003 0.00000 0.00013 0.00013 0.00115 D84 3.13813 -0.00002 0.00000 -0.00009 -0.00009 3.13804 D85 0.00410 -0.00003 0.00000 -0.00016 -0.00016 0.00394 D86 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D87 -3.12892 0.00001 0.00000 0.00006 0.00006 -3.12886 D88 0.00608 0.00005 0.00000 0.00022 0.00022 0.00630 D89 3.13813 0.00004 0.00000 0.00021 0.00021 3.13835 D90 -0.00216 0.00005 0.00000 0.00022 0.00022 -0.00193 D91 0.00309 0.00001 0.00000 0.00005 0.00005 0.00315 D92 -3.13720 0.00001 0.00000 0.00006 0.00006 -3.13713 D93 -3.14059 -0.00002 0.00000 -0.00010 -0.00010 -3.14069 D94 0.00265 -0.00001 0.00000 -0.00005 -0.00005 0.00259 D95 -0.00030 -0.00002 0.00000 -0.00011 -0.00011 -0.00042 D96 -3.14025 -0.00001 0.00000 -0.00006 -0.00006 -3.14031 D97 0.00085 -0.00001 0.00000 -0.00006 -0.00006 0.00079 D98 -3.13622 0.00003 0.00000 0.00016 0.00016 -3.13606 D99 3.14079 -0.00002 0.00000 -0.00011 -0.00011 3.14068 D100 0.00372 0.00002 0.00000 0.00011 0.00011 0.00382 D101 -3.13786 0.00030 0.00000 0.00146 0.00146 -3.13640 D102 0.00954 0.00009 0.00000 0.00044 0.00044 0.00998 D103 -0.00535 -0.00000 0.00000 -0.00002 -0.00002 -0.00537 D104 -3.14114 -0.00022 0.00000 -0.00103 -0.00103 3.14101 D105 0.02794 -0.00044 0.00000 -0.00212 -0.00212 0.02582 D106 3.14032 -0.00033 0.00000 -0.00157 -0.00157 3.13875 D107 -3.10438 -0.00013 0.00000 -0.00063 -0.00063 -3.10502 D108 0.00800 -0.00002 0.00000 -0.00008 -0.00008 0.00792 D109 3.14111 -0.00000 0.00000 -0.00002 -0.00002 3.14110 D110 -0.00283 0.00005 0.00000 0.00022 0.00022 -0.00261 D111 -0.00633 0.00021 0.00000 0.00101 0.00101 -0.00532 D112 3.13291 0.00026 0.00000 0.00124 0.00125 3.13416 D113 -3.13533 -0.00002 0.00000 -0.00010 -0.00010 -3.13542 D114 -0.00074 0.00003 0.00000 0.00015 0.00015 -0.00059 D115 0.00862 -0.00007 0.00000 -0.00033 -0.00033 0.00829 D116 -3.13998 -0.00002 0.00000 -0.00008 -0.00008 -3.14006 D117 -0.00598 0.00005 0.00000 0.00023 0.00023 -0.00575 D118 3.12825 0.00009 0.00000 0.00045 0.00045 3.12870 D119 -3.14048 -0.00000 0.00000 -0.00002 -0.00002 -3.14050 D120 -0.00625 0.00004 0.00000 0.00020 0.00020 -0.00605 D121 3.11049 0.00010 0.00000 0.00049 0.00050 3.11098 D122 -0.00230 -0.00001 0.00000 -0.00003 -0.00003 -0.00233 D123 -0.02391 0.00006 0.00000 0.00028 0.00028 -0.02363 D124 -3.13669 -0.00005 0.00000 -0.00025 -0.00025 -3.13694 Item Value Threshold Converged? Maximum Force 0.010420 0.000002 NO RMS Force 0.000674 0.000001 NO Maximum Displacement 0.036499 0.000006 NO RMS Displacement 0.004109 0.000004 NO Predicted change in Energy=-1.186697D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.864159 8.177435 6.736293 2 9 0 -1.877576 10.878075 2.964432 3 9 0 2.390578 9.434587 -0.062653 4 8 0 1.177791 8.341784 4.441048 5 7 0 1.095028 11.255996 4.982643 6 7 0 2.343709 11.006548 5.451800 7 7 0 2.310022 12.913024 4.205407 8 7 0 -0.469412 7.280223 6.506255 9 7 0 3.539066 3.985639 12.070783 10 6 0 3.022763 12.032391 4.956207 11 6 0 1.101633 12.384059 4.240978 12 6 0 0.008994 10.326948 5.197500 13 6 0 0.037663 9.135939 4.206074 14 6 0 -1.261024 8.281573 4.386051 15 6 0 -1.237613 7.052929 3.478652 16 6 0 -1.413080 7.869514 5.820115 17 6 0 -2.129283 7.457850 8.105750 18 6 0 -0.852882 7.040116 7.808814 19 6 0 2.801636 4.497905 11.356628 20 6 0 0.079193 6.386159 8.728325 21 6 0 -0.208573 6.271244 10.097331 22 6 0 0.676839 5.652064 10.961522 23 6 0 1.885477 5.132343 10.471109 24 6 0 2.185138 5.243327 9.105168 25 6 0 1.289550 5.862846 8.249415 26 6 0 0.145752 9.647030 2.779402 27 6 0 1.238422 9.302744 1.981595 28 6 0 1.324942 9.782644 0.683717 29 6 0 0.356525 10.603323 0.126436 30 6 0 -0.734093 10.959617 0.913136 31 6 0 -0.816649 10.480916 2.210407 32 1 0 4.079402 12.149000 5.153568 33 1 0 0.205981 12.782967 3.783610 34 1 0 1.050585 7.925726 5.311862 35 1 0 -2.116007 8.910274 4.118527 36 1 0 -2.674829 7.362143 9.033439 37 1 0 -1.132905 6.677957 10.495665 38 1 0 0.445599 5.570705 12.018164 39 1 0 3.118102 4.841116 8.724854 40 1 0 1.518461 5.944322 7.192428 41 1 0 2.011585 8.658132 2.379691 42 1 0 0.459398 10.957057 -0.892781 43 1 0 -1.516564 11.608135 0.536023 44 1 0 -0.927147 10.881768 5.103759 45 1 0 0.085898 9.952026 6.221108 46 1 0 -0.376691 6.423458 3.713974 47 1 0 -2.146691 6.461028 3.606783 48 1 0 -1.169914 7.350402 2.428944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.742757 0.000000 3 F 8.684375 5.428079 0.000000 4 O 4.651078 4.236560 4.790449 0.000000 5 N 5.313002 3.612807 5.518242 2.965267 0.000000 6 N 6.064296 4.901301 5.734322 3.079277 1.357032 7 N 7.456764 4.818404 5.506573 4.715264 2.196827 8 N 2.567630 5.241372 7.481403 2.846975 4.536037 9 N 9.328946 12.640068 13.350294 9.097498 10.443809 10 C 7.258461 5.414143 5.686581 4.158112 2.078377 11 C 6.296808 3.573968 5.374199 4.047940 1.350051 12 C 3.904267 2.974807 5.842727 2.424703 1.445255 13 C 3.967532 2.871386 4.883383 1.409180 2.493134 14 C 2.846845 3.023732 5.869805 2.440179 3.841106 15 C 3.810826 3.912252 5.601510 2.901987 5.036762 16 C 1.743511 4.173981 7.178038 2.972789 4.296536 17 C 1.712675 6.180165 9.542507 5.014789 5.880126 18 C 2.547358 6.264820 8.843841 4.142441 5.436473 19 C 8.184600 11.533887 12.447482 8.076975 9.445210 20 C 3.979973 7.564966 9.587320 4.838607 6.227147 21 C 4.688526 8.653711 10.953886 6.180831 7.259970 22 C 6.063722 9.888866 11.780358 7.071218 8.205238 23 C 6.766128 10.174685 11.389670 6.867529 8.261186 24 C 6.302060 9.271714 10.082550 5.689393 7.371278 25 C 4.990006 7.944448 9.113730 4.545468 6.308384 26 C 5.184232 2.375619 3.627900 2.351561 2.888627 27 C 6.380020 3.627269 2.350276 2.641218 3.583580 28 C 7.533853 4.081391 1.346771 4.026819 4.550208 29 C 7.742606 3.622280 2.353524 4.940133 4.955210 30 C 6.796093 2.349897 3.611295 4.791088 4.471511 31 C 5.475580 1.360829 4.067912 3.678239 3.455510 32 H 8.154225 6.472492 6.117935 4.839620 3.119801 33 H 6.273358 2.939537 5.547779 4.593555 2.135351 34 H 4.173438 4.775031 5.740876 0.973448 3.346798 35 H 2.819483 2.293693 6.169804 3.358022 4.069380 36 H 2.444877 7.059054 10.615662 6.073914 6.766303 37 H 4.402108 8.655345 11.466998 6.690741 7.504368 38 H 6.756308 10.748739 12.831940 8.101091 9.068784 39 H 7.132521 9.725438 9.942312 5.862634 7.697250 40 H 4.939860 7.331503 8.098070 3.665237 5.768563 41 H 6.556213 4.516153 2.590669 2.245993 3.790030 42 H 8.773546 4.510630 2.595473 5.983768 5.917263 43 H 7.213118 2.561345 4.510929 5.760020 5.168834 44 H 3.705482 2.340951 6.308205 3.364739 2.060075 45 H 3.481009 3.913916 6.713043 2.636991 2.062153 46 H 4.289330 4.760051 5.566650 2.573913 5.208541 47 H 3.640694 4.471615 6.549323 3.909658 5.949239 48 H 4.701883 3.637583 4.819646 3.247017 5.187003 6 7 8 9 10 6 N 0.000000 7 N 2.278000 0.000000 8 N 4.786546 6.689365 0.000000 9 N 9.722807 11.961309 7.608295 0.000000 10 C 1.326304 1.359123 6.097626 10.753324 0.000000 11 C 2.215034 1.319572 5.800759 11.737989 2.079895 12 C 2.444876 3.600939 3.350261 9.995782 3.471248 13 C 3.220070 4.407945 2.998606 10.031902 4.226459 14 C 4.642780 5.851097 2.474797 10.027513 5.722285 15 C 5.687730 6.888729 3.131801 10.298041 6.717813 16 C 4.908166 6.473466 1.307120 8.870124 6.144313 17 C 6.296377 8.042327 2.311948 7.740021 7.575594 18 C 5.613046 7.581527 1.378898 6.839841 6.934032 19 C 8.799951 11.054225 6.478207 1.147274 9.888517 20 C 6.100134 8.248233 2.457216 5.376360 7.400906 21 C 7.107616 9.228831 3.739238 4.812827 8.370395 22 C 7.861679 10.051563 4.879979 3.492818 9.070598 23 C 7.740137 9.998913 5.087136 2.570651 8.906078 24 C 6.825464 9.102061 4.236735 3.494249 8.000430 25 C 5.949418 8.191482 2.853333 4.815297 7.205035 26 C 3.717662 4.169445 4.457537 11.397179 4.325000 27 C 4.020812 4.373533 5.242122 11.634273 4.413974 28 C 5.026971 4.813727 6.586636 12.968149 5.118411 29 C 5.698332 5.078274 7.240667 14.021046 5.698925 30 C 5.484025 4.890959 6.700073 13.834354 5.622387 31 C 4.557497 4.435227 5.368364 12.585226 4.968660 32 H 2.099231 2.147894 6.799004 10.713556 1.081218 33 H 3.241666 2.149841 6.176499 12.537132 3.142071 34 H 3.344131 5.261517 2.038048 8.209741 4.569537 35 H 5.105002 5.968190 3.327099 10.930245 6.070938 36 H 7.162091 8.886558 3.355180 7.696670 8.420071 37 H 7.500941 9.502481 4.088807 5.617552 8.753579 38 H 8.733175 10.882321 5.843016 3.476312 9.912941 39 H 7.023185 9.286232 4.872544 3.479122 8.119497 40 H 5.416359 7.623101 2.491406 5.631841 6.657942 41 H 3.881135 4.639656 5.008244 10.866585 4.364234 42 H 6.618669 5.765600 8.314297 15.037920 6.475944 43 H 6.279210 5.459842 7.447887 14.721160 6.350080 44 H 3.291686 3.925850 3.891997 10.772329 4.116734 45 H 2.607980 4.216312 2.743758 9.041064 3.814849 46 H 5.605830 7.040909 2.922238 9.545280 6.675295 47 H 6.650528 7.864407 3.448375 10.492602 7.719086 48 H 5.903440 6.797686 4.137643 11.245496 6.773966 11 12 13 14 15 11 C 0.000000 12 C 2.518035 0.000000 13 C 3.418119 1.549919 0.000000 14 C 4.736411 2.540660 1.564903 0.000000 15 C 5.871470 3.902264 2.548412 1.527576 0.000000 16 C 5.403570 2.906704 2.512691 1.499817 2.485970 17 C 7.045766 4.611060 4.766456 3.907499 4.729595 18 C 6.716198 4.285448 4.262075 3.663755 4.347239 19 C 10.757040 8.928128 8.959985 8.911246 9.214455 20 C 7.560190 5.291642 5.292803 4.923832 5.453221 21 C 8.566214 6.364309 6.555457 6.145551 6.743654 22 C 9.521865 7.451478 7.627713 7.342101 7.849897 23 C 9.592514 7.636496 7.661192 7.539632 7.895365 24 C 8.707720 6.771166 6.615527 6.586125 6.829902 25 C 7.656964 5.557178 5.350604 5.223146 5.528384 26 C 3.246728 2.515589 1.519306 2.534721 3.021921 27 C 3.823353 3.592009 2.533368 3.615443 3.665187 28 C 4.412634 4.733098 3.805564 4.758961 4.672226 29 C 4.544850 5.090466 4.347221 5.113835 5.136528 30 C 4.058751 4.394112 3.842506 4.417094 4.700810 31 C 3.380086 3.102921 2.553723 3.125381 3.679233 32 H 3.123328 4.459823 5.129515 6.638239 7.552875 33 H 1.081899 2.840759 3.675271 4.772586 5.916949 34 H 4.585426 2.619897 1.927016 2.515411 3.059131 35 H 4.736601 2.772504 2.167230 1.094454 2.151917 36 H 7.902467 5.541426 5.814415 4.943926 5.746030 37 H 8.756362 6.533730 6.853529 6.317862 7.027805 38 H 10.360347 8.326701 8.596863 8.277108 8.829126 39 H 9.003737 7.225174 6.953703 7.059654 7.168473 40 H 7.096127 5.046350 4.614920 4.589557 4.755742 41 H 4.263207 3.838667 2.731362 3.857104 3.787041 42 H 5.366963 6.139334 5.430714 6.163127 6.101761 43 H 4.602577 5.069332 4.690059 5.094510 5.430173 44 H 2.667812 1.092232 2.187376 2.718012 4.171015 45 H 3.296577 1.092820 2.174554 2.823481 4.204462 46 H 6.163761 4.193667 2.787725 2.164793 1.092153 47 H 6.784992 4.703477 3.505097 2.169343 1.092332 48 H 5.812151 4.232558 2.793667 2.169251 1.093142 16 17 18 19 20 16 C 0.000000 17 C 2.430338 0.000000 18 C 2.226353 1.375453 0.000000 19 C 7.732048 6.606319 5.692567 0.000000 20 C 3.589556 2.532487 1.463531 4.229087 0.000000 21 C 4.722276 3.010574 2.498721 3.713747 1.403636 22 C 5.976531 4.392109 3.769125 2.450092 2.425540 23 C 6.324898 5.207803 4.269195 1.423377 2.805711 24 C 5.534944 4.951483 3.760127 2.450469 2.425506 25 C 4.151196 3.775327 2.483971 3.715406 1.402916 26 C 3.851681 6.191790 5.752239 10.350653 6.784349 27 C 4.880455 7.228440 6.591625 10.649947 7.441011 28 C 6.126941 8.510165 7.939231 12.000839 8.820641 29 C 6.559206 8.929876 8.554416 13.014297 9.584042 30 C 5.838510 8.120506 7.932653 12.779735 9.091487 31 C 4.495013 6.754036 6.571346 11.512679 7.749376 32 H 6.994686 8.322862 7.581454 9.932265 7.873429 33 H 5.559741 7.245082 7.092516 11.520863 8.086125 34 H 2.516173 4.258671 3.262249 7.166264 3.871187 35 H 2.114873 4.243543 4.325644 9.800118 5.695638 36 H 3.489253 1.080457 2.218760 6.602479 2.937733 37 H 4.833123 2.704200 2.725571 4.579793 2.162827 38 H 6.866952 5.049586 4.643689 2.671973 3.409144 39 H 6.175785 5.896240 4.630707 2.672860 3.409126 40 H 3.766104 4.053512 2.684021 4.591212 2.150742 41 H 4.918004 7.167650 6.348112 9.925577 7.014353 42 H 7.622471 9.995963 9.632355 14.044741 10.658487 43 H 6.473764 8.654539 8.613987 13.648726 9.845267 44 H 3.134161 4.709595 4.699056 9.682763 5.861800 45 H 2.597034 3.831425 3.446932 7.968453 4.359081 46 H 2.756993 4.840376 4.168302 8.498216 5.035169 47 H 2.724125 4.608108 4.434677 9.402122 5.584833 48 H 3.439279 5.758303 5.398128 10.179071 6.494015 21 22 23 24 25 21 C 0.000000 22 C 1.383533 0.000000 23 C 2.412851 1.404073 0.000000 24 C 2.787625 2.426537 1.402822 0.000000 25 C 2.413702 2.788435 2.413439 1.384989 0.000000 26 C 8.066818 9.120794 9.086880 7.972892 6.749027 27 C 8.783448 9.709888 9.480653 8.253510 7.149901 28 C 10.163549 11.095720 10.850463 9.605528 8.520907 29 C 10.886000 11.917074 11.801761 10.615602 9.451214 30 C 10.325040 11.451241 11.496700 10.407078 9.159323 31 C 8.960730 10.105956 10.205289 9.164104 7.888743 32 H 8.796336 9.355209 9.073203 8.178734 7.542100 33 H 9.079507 10.128865 10.299291 9.438337 8.306961 34 H 5.217615 6.101466 5.926033 4.782431 3.597471 35 H 6.808001 8.077283 8.404757 7.537436 6.160266 36 H 2.899025 4.227949 5.275916 5.302245 4.310323 37 H 1.085576 2.131820 3.391189 3.873120 3.402696 38 H 2.146694 1.084705 2.158424 3.408625 3.873122 39 H 3.872432 3.408825 2.157217 1.084820 2.147924 40 H 3.395289 3.872959 3.397611 2.143462 1.084556 41 H 8.377846 9.190528 8.827125 7.544737 6.541301 42 H 11.966018 12.989024 12.849085 11.644049 10.498566 43 H 11.027777 12.205607 12.337573 11.297948 10.018934 44 H 6.834401 8.014734 8.353154 7.582190 6.324435 45 H 5.353501 6.427317 6.673106 5.907322 4.720614 46 H 6.387384 7.364233 7.241771 6.084459 4.864244 47 H 6.776396 7.919529 8.071107 7.104913 5.806859 48 H 7.803391 8.893803 8.884347 7.763253 6.491507 26 27 28 29 30 26 C 0.000000 27 C 1.396051 0.000000 28 C 2.408481 1.386462 0.000000 29 C 2.827923 2.431226 1.386329 0.000000 30 C 2.445396 2.788843 2.382755 1.391146 0.000000 31 C 1.394754 2.379865 2.721171 2.394629 1.385237 32 H 5.231646 5.121890 5.759016 6.443678 6.524233 33 H 3.293351 4.052795 4.456832 4.260097 3.528167 34 H 3.192955 3.608620 4.994311 5.877064 5.633681 35 H 2.729765 3.996587 4.939543 4.991655 4.047719 36 H 7.231138 8.295057 9.569475 9.951334 9.091072 37 H 8.366066 9.219658 10.580852 11.186948 10.503168 38 H 10.102527 10.737291 12.123670 12.913109 12.399746 39 H 8.202443 8.301257 9.606978 10.712709 10.644173 40 H 5.921923 6.205659 7.558669 8.543104 8.346058 41 H 2.149191 1.082491 2.147635 3.405899 3.871222 42 H 3.911455 3.406709 2.147966 1.083750 2.164663 43 H 3.412034 3.872267 3.380589 2.164687 1.083997 44 H 2.842239 4.114719 5.081019 5.147726 4.195790 45 H 3.455711 4.441098 5.676849 6.135344 5.464631 46 H 3.396732 3.728273 4.833441 5.556916 5.343143 47 H 4.011291 4.709095 5.624027 5.961334 5.430329 48 H 2.669887 3.132386 3.896912 4.267676 3.938788 31 32 33 34 35 31 C 0.000000 32 H 5.951135 0.000000 33 H 2.969878 4.157173 0.000000 34 H 4.431093 5.199502 5.161559 0.000000 35 H 2.792163 7.067089 4.527863 3.524300 0.000000 36 H 7.728736 9.142594 8.077444 5.295892 5.183179 37 H 9.121843 9.254104 9.171447 5.761630 6.827709 38 H 11.040632 10.178466 10.949065 7.133487 8.950911 39 H 9.472468 8.190442 9.796394 5.043606 8.072930 40 H 7.131196 7.015226 7.753045 2.771534 5.608484 41 H 3.368991 4.914917 4.716508 3.171366 4.485994 42 H 3.388920 7.147272 5.026610 6.930805 5.994601 43 H 2.136367 7.275238 3.859303 6.554314 4.524613 44 H 2.923078 5.164677 2.577078 3.562711 2.504168 45 H 4.144881 4.681282 3.737652 2.421413 3.217838 46 H 4.349396 7.396690 6.386526 2.616710 3.061558 47 H 4.458518 8.573785 6.747832 3.908352 2.502325 48 H 3.157954 7.616129 5.765498 3.684132 2.486560 36 37 38 39 40 36 H 0.000000 37 H 2.232430 0.000000 38 H 4.674923 2.456763 0.000000 39 H 6.325255 4.957905 4.303541 0.000000 40 H 4.794082 4.298761 4.957657 2.474722 0.000000 41 H 8.241021 8.926250 10.241323 7.486995 5.547105 42 H 11.012567 12.269590 13.989478 11.703519 9.571819 43 H 9.569541 11.119727 13.120222 11.590066 9.251912 44 H 5.557386 6.840103 8.826144 8.121936 5.892530 45 H 4.715752 5.520584 7.275385 6.448597 4.365477 46 H 5.870202 6.828467 8.388261 6.310809 3.990089 47 H 5.526259 6.966457 8.846694 7.519098 5.153366 48 H 6.773792 8.094785 9.885866 8.020105 5.647583 41 42 43 44 45 41 H 0.000000 42 H 4.289920 0.000000 43 H 4.954741 2.523848 0.000000 44 H 4.582712 6.155215 4.662536 0.000000 45 H 4.487640 7.194234 6.134393 1.771764 0.000000 46 H 3.532413 6.517267 6.187048 4.702237 4.353217 47 H 4.860481 6.874013 6.026552 4.824020 4.899614 48 H 3.440134 5.166863 4.672431 4.436678 4.767181 46 47 48 46 H 0.000000 47 H 1.773641 0.000000 48 H 1.771928 1.769854 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2415501 0.0700800 0.0648482 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.6873128988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.001360 0.000312 -0.000554 Rot= 1.000000 -0.000008 0.000008 0.000035 Ang= -0.00 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 5.11D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3021 2534. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1282 228. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28380593 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000120543 -0.000384866 -0.000189599 2 9 -0.000165390 -0.000170916 -0.000204738 3 9 0.000098952 -0.000119201 -0.000117461 4 8 0.000338879 0.000413739 0.000904146 5 7 -0.001906158 -0.000250087 0.000210664 6 7 0.000473589 0.000632801 -0.000396034 7 7 0.002339259 0.000637712 -0.000002865 8 7 -0.000063687 0.000186773 -0.000032574 9 7 0.034256855 -0.023767687 0.033159173 10 6 0.002050594 -0.000046787 0.000107736 11 6 -0.002896134 -0.000400660 0.000629396 12 6 -0.000176613 0.000027995 -0.000252912 13 6 0.000323355 0.000122618 0.000103810 14 6 -0.000139691 -0.000230524 -0.000087040 15 6 -0.000350650 0.000037444 -0.000058078 16 6 0.000265249 0.000715412 0.000274659 17 6 0.000000631 -0.000213999 -0.000089913 18 6 -0.000271033 -0.000010816 -0.000123345 19 6 -0.033308109 0.023046142 -0.032248200 20 6 0.000001652 0.000167311 0.000021504 21 6 -0.000262250 -0.000190602 0.000215771 22 6 0.000191859 0.000001119 -0.000082416 23 6 -0.000897499 0.000630631 -0.000972116 24 6 -0.000083389 -0.000044772 0.000260903 25 6 0.000301709 -0.000082587 -0.000190740 26 6 -0.000219860 -0.001459116 -0.000368505 27 6 -0.000326592 -0.000334200 0.000159774 28 6 0.000106969 -0.000102237 0.000100397 29 6 -0.000420377 0.000466049 0.000125892 30 6 0.000244574 0.000106095 -0.000096614 31 6 0.000172973 0.000894682 -0.000016259 32 1 0.000144407 0.000079456 0.000071544 33 1 -0.000086876 -0.000394490 -0.000473414 34 1 -0.000264686 -0.000283486 -0.000713517 35 1 0.000112919 0.000065725 0.000075369 36 1 0.000062754 0.000163320 0.000061622 37 1 0.000046019 0.000119588 0.000030992 38 1 -0.000036807 0.000000911 0.000030853 39 1 0.000034454 0.000004912 -0.000036423 40 1 0.000015545 -0.000003955 -0.000022462 41 1 0.000169466 0.000213370 0.000144527 42 1 -0.000022338 0.000024359 0.000016064 43 1 -0.000029201 -0.000049643 -0.000038854 44 1 -0.000046680 -0.000119560 0.000093058 45 1 0.000162629 -0.000054238 -0.000029859 46 1 0.000050515 0.000034360 -0.000057937 47 1 0.000066464 -0.000078092 0.000106694 48 1 0.000062293 -0.000000002 -0.000002673 ------------------------------------------------------------------- Cartesian Forces: Max 0.034256855 RMS 0.006209639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053271548 RMS 0.003318228 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 ITU= 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00321995 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29476 -0.00008 0.00000 -0.00007 -0.00007 3.29468 R2 3.23649 0.00005 0.00000 0.00005 0.00005 3.23653 R3 2.57159 -0.00004 0.00000 -0.00003 -0.00003 2.57156 R4 2.54503 0.00018 0.00000 0.00016 0.00016 2.54519 R5 2.66296 0.00002 0.00000 0.00002 0.00002 2.66298 R6 1.83955 -0.00048 0.00000 -0.00045 -0.00045 1.83910 R7 2.56442 0.00151 0.00000 0.00141 0.00141 2.56583 R8 2.55123 -0.00004 0.00000 -0.00004 -0.00004 2.55119 R9 2.73114 0.00023 0.00000 0.00022 0.00022 2.73135 R10 2.50635 0.00048 0.00000 0.00045 0.00045 2.50680 R11 2.56837 0.00032 0.00000 0.00030 0.00030 2.56867 R12 2.49363 0.00327 0.00000 0.00307 0.00307 2.49670 R13 2.47010 -0.00009 0.00000 -0.00008 -0.00008 2.47002 R14 2.60574 0.00001 0.00000 0.00001 0.00001 2.60575 R15 2.16803 0.05327 0.00000 0.05000 0.05000 2.21803 R16 2.04321 0.00016 0.00000 0.00015 0.00015 2.04336 R17 2.04449 0.00013 0.00000 0.00012 0.00012 2.04461 R18 2.92892 0.00006 0.00000 0.00006 0.00006 2.92898 R19 2.06402 -0.00003 0.00000 -0.00003 -0.00003 2.06399 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.95724 -0.00001 0.00000 -0.00001 -0.00001 2.95723 R22 2.87107 0.00007 0.00000 0.00007 0.00007 2.87114 R23 2.88670 0.00001 0.00000 0.00001 0.00001 2.88671 R24 2.83424 -0.00004 0.00000 -0.00004 -0.00004 2.83421 R25 2.06822 -0.00007 0.00000 -0.00007 -0.00007 2.06815 R26 2.06387 0.00001 0.00000 0.00001 0.00001 2.06388 R27 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R28 2.06574 0.00001 0.00000 0.00001 0.00001 2.06575 R29 2.59923 -0.00005 0.00000 -0.00005 -0.00005 2.59918 R30 2.04177 0.00001 0.00000 0.00001 0.00001 2.04177 R31 2.76567 0.00031 0.00000 0.00029 0.00029 2.76597 R32 2.68979 0.00150 0.00000 0.00141 0.00141 2.69120 R33 2.65249 0.00026 0.00000 0.00025 0.00025 2.65273 R34 2.65113 0.00036 0.00000 0.00034 0.00034 2.65147 R35 2.61450 0.00011 0.00000 0.00011 0.00011 2.61461 R36 2.05144 0.00002 0.00000 0.00002 0.00002 2.05146 R37 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R38 2.04980 0.00004 0.00000 0.00004 0.00004 2.04983 R39 2.65095 -0.00011 0.00000 -0.00010 -0.00010 2.65085 R40 2.61725 0.00011 0.00000 0.00010 0.00010 2.61735 R41 2.05001 0.00004 0.00000 0.00004 0.00004 2.05005 R42 2.04951 0.00002 0.00000 0.00002 0.00002 2.04954 R43 2.63815 -0.00023 0.00000 -0.00021 -0.00021 2.63794 R44 2.63570 0.00059 0.00000 0.00055 0.00055 2.63625 R45 2.62003 0.00016 0.00000 0.00015 0.00015 2.62019 R46 2.04561 0.00005 0.00000 0.00005 0.00005 2.04566 R47 2.61978 0.00040 0.00000 0.00038 0.00038 2.62016 R48 2.62889 -0.00035 0.00000 -0.00033 -0.00033 2.62855 R49 2.04799 -0.00001 0.00000 -0.00001 -0.00001 2.04798 R50 2.61772 -0.00004 0.00000 -0.00004 -0.00004 2.61768 R51 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 A1 1.55965 -0.00001 0.00000 -0.00001 -0.00001 1.55964 A2 1.85908 -0.00007 0.00000 -0.00007 -0.00007 1.85901 A3 1.91667 -0.00069 0.00000 -0.00065 -0.00065 1.91602 A4 2.11986 0.00054 0.00000 0.00051 0.00051 2.12037 A5 2.24269 0.00014 0.00000 0.00013 0.00013 2.24283 A6 1.77190 0.00151 0.00000 0.00142 0.00142 1.77332 A7 1.77787 0.00054 0.00000 0.00051 0.00051 1.77838 A8 1.95368 0.00006 0.00000 0.00006 0.00006 1.95374 A9 2.02537 -0.00107 0.00000 -0.00100 -0.00100 2.02437 A10 2.11246 0.00056 0.00000 0.00053 0.00053 2.11299 A11 2.14533 0.00050 0.00000 0.00047 0.00047 2.14581 A12 1.93289 -0.00029 0.00000 -0.00028 -0.00028 1.93262 A13 2.13681 -0.00002 0.00000 -0.00002 -0.00002 2.13679 A14 2.21293 0.00033 0.00000 0.00031 0.00031 2.21324 A15 1.96598 0.00000 0.00000 0.00000 0.00000 1.96598 A16 1.88049 0.00001 0.00000 0.00001 0.00001 1.88050 A17 1.88274 0.00003 0.00000 0.00003 0.00003 1.88277 A18 1.92975 -0.00004 0.00000 -0.00003 -0.00003 1.92972 A19 1.91157 -0.00003 0.00000 -0.00003 -0.00003 1.91154 A20 1.89123 0.00002 0.00000 0.00002 0.00002 1.89125 A21 1.91916 -0.00002 0.00000 -0.00001 -0.00001 1.91915 A22 1.92259 0.00000 0.00000 0.00000 0.00000 1.92259 A23 1.86356 -0.00001 0.00000 -0.00001 -0.00001 1.86355 A24 1.90775 -0.00001 0.00000 -0.00001 -0.00001 1.90774 A25 1.92141 -0.00001 0.00000 -0.00001 -0.00001 1.92141 A26 1.92911 0.00004 0.00000 0.00004 0.00004 1.92915 A27 1.93701 0.00003 0.00000 0.00003 0.00003 1.93703 A28 1.92207 -0.00002 0.00000 -0.00002 -0.00002 1.92205 A29 1.88238 0.00003 0.00000 0.00003 0.00003 1.88241 A30 1.92682 -0.00003 0.00000 -0.00002 -0.00002 1.92679 A31 1.90583 -0.00001 0.00000 -0.00001 -0.00001 1.90582 A32 1.88845 0.00000 0.00000 0.00000 0.00000 1.88846 A33 1.92587 -0.00002 0.00000 -0.00002 -0.00002 1.92585 A34 1.93200 0.00002 0.00000 0.00002 0.00002 1.93202 A35 1.93102 0.00001 0.00000 0.00001 0.00001 1.93103 A36 1.89489 -0.00002 0.00000 -0.00002 -0.00002 1.89487 A37 1.89118 -0.00004 0.00000 -0.00004 -0.00004 1.89114 A38 1.88771 0.00006 0.00000 0.00005 0.00005 1.88776 A39 1.98738 0.00000 0.00000 0.00000 0.00000 1.98738 A40 2.13921 0.00006 0.00000 0.00005 0.00005 2.13927 A41 2.15625 -0.00005 0.00000 -0.00005 -0.00005 2.15621 A42 1.93175 0.00001 0.00000 0.00001 0.00001 1.93176 A43 2.10262 -0.00001 0.00000 -0.00001 -0.00001 2.10262 A44 2.24851 -0.00001 0.00000 -0.00001 -0.00001 2.24851 A45 1.99228 -0.00006 0.00000 -0.00006 -0.00006 1.99222 A46 2.08770 0.00002 0.00000 0.00002 0.00002 2.08773 A47 2.20319 0.00004 0.00000 0.00004 0.00004 2.20322 A48 2.11624 0.00004 0.00000 0.00004 0.00004 2.11628 A49 2.09631 0.00006 0.00000 0.00006 0.00006 2.09637 A50 2.07063 -0.00011 0.00000 -0.00010 -0.00010 2.07053 A51 2.11140 -0.00005 0.00000 -0.00005 -0.00005 2.11135 A52 2.09644 0.00003 0.00000 0.00003 0.00003 2.09647 A53 2.07531 0.00002 0.00000 0.00002 0.00002 2.07533 A54 2.09252 0.00011 0.00000 0.00010 0.00010 2.09262 A55 2.10088 -0.00008 0.00000 -0.00008 -0.00008 2.10080 A56 2.08977 -0.00002 0.00000 -0.00002 -0.00002 2.08975 A57 2.09642 0.00002 0.00000 0.00002 0.00002 2.09644 A58 2.09849 -0.00001 0.00000 -0.00001 -0.00001 2.09848 A59 2.08828 -0.00001 0.00000 -0.00001 -0.00001 2.08827 A60 2.09311 0.00010 0.00000 0.00009 0.00009 2.09321 A61 2.08948 -0.00002 0.00000 -0.00002 -0.00002 2.08946 A62 2.10059 -0.00007 0.00000 -0.00007 -0.00007 2.10052 A63 2.11042 -0.00004 0.00000 -0.00003 -0.00003 2.11039 A64 2.07918 0.00003 0.00000 0.00003 0.00003 2.07920 A65 2.09358 0.00001 0.00000 0.00001 0.00001 2.09358 A66 2.10523 -0.00023 0.00000 -0.00022 -0.00022 2.10501 A67 2.13544 0.00030 0.00000 0.00028 0.00028 2.13572 A68 2.04247 -0.00007 0.00000 -0.00006 -0.00006 2.04240 A69 2.09260 -0.00004 0.00000 -0.00004 -0.00004 2.09256 A70 2.08946 -0.00001 0.00000 -0.00001 -0.00001 2.08945 A71 2.10112 0.00005 0.00000 0.00005 0.00005 2.10117 A72 2.06998 -0.00002 0.00000 -0.00002 -0.00002 2.06996 A73 2.07481 0.00001 0.00000 0.00001 0.00001 2.07481 A74 2.13840 0.00002 0.00000 0.00002 0.00002 2.13841 A75 2.06228 0.00004 0.00000 0.00004 0.00004 2.06231 A76 2.10013 0.00001 0.00000 0.00001 0.00001 2.10014 A77 2.12076 -0.00005 0.00000 -0.00005 -0.00005 2.12071 A78 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0.00000 -0.00001 -0.00001 1.23900 D67 0.15243 0.00027 0.00000 0.00025 0.00025 0.15268 D68 -2.95952 -0.00004 0.00000 -0.00003 -0.00003 -2.95955 D69 -0.00833 0.00009 0.00000 0.00008 0.00008 -0.00825 D70 3.13819 0.00013 0.00000 0.00012 0.00012 3.13832 D71 3.10654 0.00009 0.00000 0.00008 0.00008 3.10662 D72 -0.03012 0.00013 0.00000 0.00012 0.00012 -0.02999 D73 3.00433 0.00006 0.00000 0.00005 0.00005 3.00438 D74 -0.13348 -0.00003 0.00000 -0.00003 -0.00003 -0.13351 D75 -0.14244 0.00001 0.00000 0.00001 0.00001 -0.14243 D76 3.00293 -0.00007 0.00000 -0.00007 -0.00007 3.00286 D77 -3.14140 -0.00009 0.00000 -0.00008 -0.00008 -3.14149 D78 -0.00871 -0.00013 0.00000 -0.00012 -0.00012 -0.00883 D79 -0.00354 -0.00001 0.00000 -0.00001 -0.00001 -0.00354 D80 3.12916 -0.00005 0.00000 -0.00004 -0.00004 3.12912 D81 3.13906 0.00011 0.00000 0.00010 0.00010 3.13916 D82 -0.00724 0.00007 0.00000 0.00006 0.00006 -0.00717 D83 0.00115 0.00003 0.00000 0.00002 0.00002 0.00117 D84 3.13804 -0.00002 0.00000 -0.00002 -0.00002 3.13802 D85 0.00394 -0.00003 0.00000 -0.00003 -0.00003 0.00392 D86 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D87 -3.12886 0.00001 0.00000 0.00001 0.00001 -3.12885 D88 0.00630 0.00004 0.00000 0.00004 0.00004 0.00634 D89 3.13835 0.00004 0.00000 0.00004 0.00004 3.13839 D90 -0.00193 0.00004 0.00000 0.00004 0.00004 -0.00189 D91 0.00315 0.00001 0.00000 0.00001 0.00001 0.00316 D92 -3.13713 0.00001 0.00000 0.00001 0.00001 -3.13712 D93 -3.14069 -0.00002 0.00000 -0.00002 -0.00002 -3.14072 D94 0.00259 -0.00001 0.00000 -0.00001 -0.00001 0.00258 D95 -0.00042 -0.00002 0.00000 -0.00002 -0.00002 -0.00044 D96 -3.14031 -0.00001 0.00000 -0.00001 -0.00001 -3.14033 D97 0.00079 -0.00001 0.00000 -0.00001 -0.00001 0.00078 D98 -3.13606 0.00003 0.00000 0.00003 0.00003 -3.13603 D99 3.14068 -0.00002 0.00000 -0.00002 -0.00002 3.14066 D100 0.00382 0.00002 0.00000 0.00002 0.00002 0.00384 D101 -3.13640 0.00028 0.00000 0.00027 0.00027 -3.13613 D102 0.00998 0.00009 0.00000 0.00008 0.00008 0.01007 D103 -0.00537 -0.00000 0.00000 -0.00000 -0.00000 -0.00537 D104 3.14101 -0.00020 0.00000 -0.00018 -0.00018 3.14083 D105 0.02582 -0.00040 0.00000 -0.00038 -0.00038 0.02544 D106 3.13875 -0.00031 0.00000 -0.00029 -0.00029 3.13846 D107 -3.10502 -0.00011 0.00000 -0.00010 -0.00010 -3.10512 D108 0.00792 -0.00002 0.00000 -0.00001 -0.00001 0.00790 D109 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00261 0.00004 0.00000 0.00004 0.00004 -0.00257 D111 -0.00532 0.00019 0.00000 0.00018 0.00018 -0.00514 D112 3.13416 0.00024 0.00000 0.00022 0.00022 3.13438 D113 -3.13542 -0.00002 0.00000 -0.00002 -0.00002 -3.13544 D114 -0.00059 0.00003 0.00000 0.00003 0.00003 -0.00056 D115 0.00829 -0.00006 0.00000 -0.00006 -0.00006 0.00823 D116 -3.14006 -0.00002 0.00000 -0.00002 -0.00002 -3.14008 D117 -0.00575 0.00005 0.00000 0.00004 0.00004 -0.00571 D118 3.12870 0.00008 0.00000 0.00008 0.00008 3.12878 D119 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D120 -0.00605 0.00004 0.00000 0.00004 0.00004 -0.00602 D121 3.11098 0.00009 0.00000 0.00008 0.00008 3.11106 D122 -0.00233 -0.00001 0.00000 -0.00001 -0.00001 -0.00234 D123 -0.02363 0.00005 0.00000 0.00005 0.00005 -0.02358 D124 -3.13694 -0.00004 0.00000 -0.00004 -0.00004 -3.13698 Item Value Threshold Converged? Maximum Force 0.053272 0.000002 NO RMS Force 0.003318 0.000001 NO Maximum Displacement 0.031491 0.000006 NO RMS Displacement 0.003220 0.000004 NO Predicted change in Energy=-1.297004D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.865006 8.177566 6.735791 2 9 0 -1.878195 10.878791 2.962796 3 9 0 2.391106 9.434405 -0.062262 4 8 0 1.177148 8.342132 4.440940 5 7 0 1.094286 11.256568 4.982099 6 7 0 2.343898 11.007696 5.451246 7 7 0 2.311101 12.913662 4.204737 8 7 0 -0.470150 7.280787 6.505972 9 7 0 3.555730 3.973135 12.087447 10 6 0 3.024060 12.033184 4.955796 11 6 0 1.101032 12.384485 4.240250 12 6 0 0.008234 10.327384 5.197051 13 6 0 0.037021 9.136239 4.205744 14 6 0 -1.261664 8.281878 4.385710 15 6 0 -1.238189 7.053109 3.478471 16 6 0 -1.413791 7.869976 5.819791 17 6 0 -2.130130 7.458037 8.105308 18 6 0 -0.853673 7.040479 7.808485 19 6 0 2.801333 4.497322 11.356858 20 6 0 0.078486 6.386422 8.728086 21 6 0 -0.209384 6.271227 10.097182 22 6 0 0.676080 5.651885 10.961293 23 6 0 1.884772 5.132257 10.470916 24 6 0 2.184557 5.243493 9.105079 25 6 0 1.289084 5.863148 8.249219 26 6 0 0.145287 9.647188 2.778996 27 6 0 1.238117 9.302737 1.981676 28 6 0 1.325179 9.782661 0.683758 29 6 0 0.356986 10.603654 0.126056 30 6 0 -0.733757 10.960089 0.912208 31 6 0 -0.816907 10.481410 2.209427 32 1 0 4.080770 12.149534 5.153367 33 1 0 0.205434 12.783222 3.782479 34 1 0 1.049680 7.926047 5.311434 35 1 0 -2.116627 8.910495 4.118068 36 1 0 -2.675744 7.362240 9.032952 37 1 0 -1.133742 6.677852 10.495572 38 1 0 0.444746 5.570329 12.017920 39 1 0 3.117588 4.841353 8.724799 40 1 0 1.518171 5.944756 7.192267 41 1 0 2.011114 8.658121 2.380153 42 1 0 0.460289 10.957386 -0.893114 43 1 0 -1.515979 11.608707 0.534746 44 1 0 -0.927943 10.882095 5.103193 45 1 0 0.085122 9.952556 6.220697 46 1 0 -0.377238 6.423714 3.713911 47 1 0 -2.147228 6.461162 3.606665 48 1 0 -1.170421 7.350436 2.428723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.744039 0.000000 3 F 8.684462 5.428090 0.000000 4 O 4.651068 4.237295 4.790155 0.000000 5 N 5.313349 3.613301 5.517934 2.965410 0.000000 6 N 6.065672 4.902558 5.733781 3.080139 1.357780 7 N 7.458480 4.820096 5.506262 4.715987 2.197929 8 N 2.567561 5.242358 7.481079 2.846822 4.536130 9 N 9.356459 12.667869 13.371509 9.122218 10.468671 10 C 7.260528 5.416344 5.686404 4.159330 2.080349 11 C 6.297249 3.574185 5.373907 4.048047 1.350031 12 C 3.904477 2.975661 5.842591 2.424725 1.445371 13 C 3.967613 2.872187 4.883287 1.409189 2.493257 14 C 2.846835 3.024690 5.869881 2.440182 3.841218 15 C 3.810653 3.912974 5.601709 2.902030 5.036904 16 C 1.743472 4.175052 7.177968 2.972730 4.296647 17 C 1.712700 6.181461 9.542369 5.014709 5.880487 18 C 2.547371 6.266018 8.843536 4.142329 5.436764 19 C 8.185710 11.536091 12.447464 8.077775 9.446637 20 C 3.980148 7.566277 9.586899 4.838541 6.227567 21 C 4.688860 8.655290 10.953654 6.180953 7.260664 22 C 6.064093 9.890442 11.779964 7.071315 8.205982 23 C 6.766495 10.176170 11.389148 6.867651 8.261910 24 C 6.302412 9.273089 10.081991 5.689519 7.371887 25 C 4.990336 7.945728 9.113125 4.545423 6.308803 26 C 5.184388 2.375944 3.627909 2.351588 2.888662 27 C 6.379909 3.627388 2.350405 2.640920 3.583389 28 C 7.533996 4.081313 1.346859 4.026594 4.549885 29 C 7.743109 3.621992 2.353774 4.940180 4.954903 30 C 6.796968 2.349736 3.611381 4.791368 4.471427 31 C 5.476347 1.360811 4.067941 3.678644 3.455610 32 H 8.156249 6.474771 6.117980 4.840959 3.121828 33 H 6.273892 2.939430 5.547411 4.593592 2.135374 34 H 4.173347 4.775694 5.740312 0.973208 3.347061 35 H 2.819527 2.294709 6.170032 3.358012 4.069468 36 H 2.444898 7.060383 10.615543 6.073840 6.766707 37 H 4.402541 8.657067 11.466952 6.690934 7.505140 38 H 6.756702 10.750399 12.831609 8.101230 9.069619 39 H 7.132875 9.726726 9.941648 5.862782 7.697827 40 H 4.940248 7.332696 8.097398 3.665175 5.768871 41 H 6.555842 4.516368 2.590831 2.245483 3.789805 42 H 8.774120 4.510291 2.595735 5.983777 5.916891 43 H 7.214261 2.561133 4.511022 5.760364 5.168794 44 H 3.705680 2.341857 6.308235 3.364729 2.060170 45 H 3.481259 3.914900 6.712795 2.636953 2.062276 46 H 4.289143 4.760752 5.566639 2.573911 5.208662 47 H 3.640423 4.472403 6.549631 3.909672 5.949382 48 H 4.701766 3.638058 4.820000 3.247085 5.187146 6 7 8 9 10 6 N 0.000000 7 N 2.277623 0.000000 8 N 4.787605 6.690315 0.000000 9 N 9.746423 11.984125 7.635518 0.000000 10 C 1.326543 1.359280 6.099001 10.775319 0.000000 11 C 2.215124 1.321195 5.800848 11.762434 2.081695 12 C 2.445970 3.602322 3.350205 10.021914 3.473207 13 C 3.221073 4.409124 2.998494 10.057843 4.228152 14 C 4.643870 5.852421 2.474710 10.054318 5.724048 15 C 5.688756 6.889921 3.131690 10.323874 6.719404 16 C 4.909311 6.474719 1.307076 8.897473 6.145999 17 C 6.297702 8.043807 2.311889 7.767302 7.577405 18 C 5.614253 7.582682 1.378905 6.867383 6.935542 19 C 8.801731 11.055674 6.479303 1.173733 9.890015 20 C 6.101307 8.249250 2.457373 5.403748 7.402195 21 C 7.109016 9.230151 3.739519 4.839263 8.371926 22 C 7.863012 10.052749 4.880272 3.518353 9.071934 23 C 7.741360 9.999851 5.087496 2.597853 8.907149 24 C 6.826560 9.102794 4.237145 3.519722 8.001325 25 C 5.950433 8.192197 2.853684 4.841677 7.205978 26 C 3.718305 4.170533 4.457461 11.422489 4.326519 27 C 4.020889 4.374023 5.241727 11.657727 4.414784 28 C 5.026674 4.813783 6.586407 12.991154 5.118727 29 C 5.698133 5.078420 7.240782 14.045307 5.699407 30 C 5.484259 4.891662 6.700518 13.860130 5.623462 31 C 4.558186 4.436389 5.368847 12.611617 4.970269 32 H 2.099821 2.148376 6.800375 10.733622 1.081299 33 H 3.241960 2.151546 6.176619 12.562429 3.143864 34 H 3.345311 5.262344 2.037931 8.235299 4.570910 35 H 5.106065 5.969727 3.326999 10.957380 6.072861 36 H 7.163433 8.888114 3.355132 7.723162 8.421916 37 H 7.502450 9.504045 4.089107 5.642757 8.755341 38 H 8.734583 10.883641 5.843310 3.497726 9.914380 39 H 7.024140 9.286741 4.872977 3.500453 8.120133 40 H 5.417227 7.623630 2.491867 5.657007 6.658713 41 H 3.881090 4.639907 5.007604 10.888824 4.364750 42 H 6.618264 5.765468 8.314419 15.061756 6.476112 43 H 6.279477 5.460612 7.448502 14.747511 6.351206 44 H 3.292697 3.927581 3.891887 10.798929 4.118866 45 H 2.609108 4.217490 2.743731 9.067379 3.816588 46 H 5.606765 7.041840 2.922124 9.570250 6.676620 47 H 6.651591 7.865694 3.448239 10.518445 7.720738 48 H 5.904374 6.798875 4.137534 11.270919 6.775536 11 12 13 14 15 11 C 0.000000 12 C 2.518202 0.000000 13 C 3.418247 1.549950 0.000000 14 C 4.736547 2.540671 1.564897 0.000000 15 C 5.871612 3.902302 2.548433 1.527582 0.000000 16 C 5.403709 2.906684 2.512652 1.499798 2.485938 17 C 7.046202 4.611259 4.766498 3.907474 4.729392 18 C 6.716514 4.285582 4.262075 3.663730 4.347072 19 C 10.758460 8.929403 8.960993 8.912223 9.215137 20 C 7.560624 5.291911 5.292900 4.923920 5.453124 21 C 8.566957 6.364829 6.555764 6.145805 6.743672 22 C 9.522653 7.452033 7.628012 7.342344 7.849871 23 C 9.593240 7.637040 7.661490 7.539887 7.895368 24 C 8.708292 6.771633 6.615804 6.586400 6.829979 25 C 7.657351 5.557491 5.350745 5.223339 5.528394 26 C 3.246769 2.515640 1.519342 2.534781 3.022005 27 C 3.823234 3.591817 2.533146 3.615306 3.665148 28 C 4.412297 4.732958 3.805470 4.759050 4.672444 29 C 4.544398 5.090476 4.347360 5.114228 5.137085 30 C 4.058475 4.394400 3.842903 4.417773 4.701558 31 C 3.380004 3.103301 2.554204 3.126013 3.679837 32 H 3.125352 4.461804 5.131262 6.640005 7.554479 33 H 1.081962 2.840959 3.675324 4.772669 5.916981 34 H 4.585601 2.619945 1.926809 2.515133 3.058777 35 H 4.736757 2.772510 2.167221 1.094419 2.151888 36 H 7.902972 5.541656 5.814473 4.943907 5.745814 37 H 8.757221 6.534333 6.853925 6.318202 7.027903 38 H 10.361254 8.327326 8.597211 8.277376 8.829105 39 H 9.004250 7.225623 6.953978 7.059941 7.168586 40 H 7.096374 5.046605 4.615050 4.589813 4.755864 41 H 4.263097 3.838344 2.731011 3.856799 3.786864 42 H 5.366432 6.139330 5.430846 6.163558 6.102374 43 H 4.602318 5.069724 4.690536 5.095330 5.431036 44 H 2.668067 1.092218 2.187370 2.717956 4.170984 45 H 3.296744 1.092821 2.174563 2.823504 4.204491 46 H 6.163855 4.193678 2.787705 2.164786 1.092157 47 H 6.785158 4.703510 3.505120 2.169364 1.092331 48 H 5.812295 4.232622 2.793709 2.169265 1.093146 16 17 18 19 20 16 C 0.000000 17 C 2.430314 0.000000 18 C 2.226365 1.375428 0.000000 19 C 7.733122 6.607400 5.693651 0.000000 20 C 3.589708 2.532626 1.463686 4.230016 0.000000 21 C 4.722570 3.010871 2.498998 3.714557 1.403766 22 C 5.976834 4.392454 3.769422 2.450752 2.425671 23 C 6.325234 5.208146 4.269535 1.424121 2.805896 24 C 5.535309 4.951795 3.760473 2.451059 2.425685 25 C 4.151507 3.775633 2.484303 3.716154 1.403096 26 C 3.851706 6.191890 5.752270 10.351590 6.784448 27 C 4.880219 7.228200 6.591289 10.650337 7.440678 28 C 6.126921 8.510138 7.939061 12.001204 8.820426 29 C 6.559517 8.930236 8.554626 13.015108 9.584234 30 C 5.839145 8.121263 7.933244 12.781038 9.092091 31 C 4.495618 6.754757 6.571971 11.514185 7.750069 32 H 6.996351 8.324625 7.582929 9.933609 7.874665 33 H 5.559902 7.245641 7.092921 11.522415 8.086668 34 H 2.516001 4.258633 3.262245 7.167397 3.871327 35 H 2.114833 4.243572 4.325644 9.801148 5.695765 36 H 3.489230 1.080460 2.218736 6.603534 2.937847 37 H 4.833479 2.704596 2.725871 4.580539 2.162968 38 H 6.867266 5.049946 4.643982 2.672424 3.409275 39 H 6.176167 5.896554 4.631058 2.673220 3.409310 40 H 3.766506 4.053858 2.684395 4.591883 2.150931 41 H 4.917546 7.167113 6.347484 9.925619 7.013695 42 H 7.622819 9.996365 9.632574 14.045452 10.658658 43 H 6.474584 8.655556 8.614791 13.650241 9.846085 44 H 3.134074 4.709790 4.699163 9.684066 5.862067 45 H 2.597037 3.831674 3.447115 7.969789 4.359399 46 H 2.756964 4.840127 4.168085 8.498761 5.034981 47 H 2.724080 4.607802 4.434432 9.402681 5.584653 48 H 3.439258 5.758146 5.397985 10.179719 6.493926 21 22 23 24 25 21 C 0.000000 22 C 1.383590 0.000000 23 C 2.412968 1.404072 0.000000 24 C 2.787733 2.426483 1.402767 0.000000 25 C 2.413897 2.788504 2.413500 1.385042 0.000000 26 C 8.067140 9.121084 9.087136 7.973110 6.749116 27 C 8.783321 9.709693 9.480414 8.253246 7.149507 28 C 10.163543 11.095602 10.850247 9.605271 8.520568 29 C 10.886416 11.917391 11.801968 10.615753 9.451295 30 C 10.325896 11.452021 11.497357 10.407649 9.159826 31 C 8.961662 10.106853 10.206111 9.164855 7.889399 32 H 8.797796 9.356461 9.074189 8.179551 7.542974 33 H 9.080398 10.129801 10.300128 9.438989 8.307436 34 H 5.217954 6.101827 5.926457 4.782863 3.597700 35 H 6.808312 8.077592 8.405055 7.537730 6.160487 36 H 2.899280 4.228302 5.276255 5.302529 4.310611 37 H 1.085586 2.131891 3.391297 3.873237 3.402929 38 H 2.146713 1.084724 2.158426 3.408578 3.873210 39 H 3.872559 3.408787 2.157170 1.084839 2.147946 40 H 3.395520 3.873041 3.397659 2.143523 1.084568 41 H 8.377374 9.189980 8.826557 7.544163 6.540576 42 H 11.966418 12.989299 12.849220 11.644121 10.498591 43 H 11.028873 12.206627 12.338435 11.298695 10.019626 44 H 6.834936 8.015318 8.353708 7.582650 6.324754 45 H 5.354069 6.427929 6.673709 5.907840 4.720984 46 H 6.387298 7.364085 7.241662 6.084440 4.864142 47 H 6.776291 7.919379 8.070994 7.104902 5.806820 48 H 7.803432 8.893784 8.884334 7.763299 6.491484 26 27 28 29 30 26 C 0.000000 27 C 1.395938 0.000000 28 C 2.408427 1.386543 0.000000 29 C 2.828027 2.431483 1.386528 0.000000 30 C 2.445675 2.789062 2.382801 1.390971 0.000000 31 C 1.395046 2.379972 2.721112 2.394453 1.385217 32 H 5.233297 5.122944 5.759582 6.444391 6.525480 33 H 3.293222 4.052543 4.456374 4.259450 3.527655 34 H 3.192725 3.608056 4.993827 5.876866 5.633760 35 H 2.729851 3.996540 4.939756 4.992165 4.048543 36 H 7.231263 8.294837 9.569476 9.951734 9.091882 37 H 8.366505 9.219661 10.581013 11.187540 10.504209 38 H 10.102879 10.737154 12.123619 12.913500 12.400613 39 H 8.202634 8.300968 9.606644 10.712770 10.644641 40 H 5.921974 6.205217 7.558271 8.543128 8.346489 41 H 2.149102 1.082515 2.147756 3.406200 3.871465 42 H 3.911552 3.406949 2.148148 1.083746 2.164472 43 H 3.412333 3.872486 3.380655 2.164522 1.083999 44 H 2.842308 4.114615 5.081016 5.147861 4.196207 45 H 3.455745 4.440828 5.676645 6.135347 5.464955 46 H 3.396746 3.728107 4.833485 5.557310 5.343720 47 H 4.011411 4.709108 5.624353 5.962044 5.431237 48 H 2.669990 3.132472 3.897260 4.268334 3.939554 31 32 33 34 35 31 C 0.000000 32 H 5.952870 0.000000 33 H 2.969514 4.159222 0.000000 34 H 4.431306 5.200993 5.161647 0.000000 35 H 2.792840 7.069014 4.527980 3.524027 0.000000 36 H 7.729488 9.144388 8.078100 5.295881 5.183222 37 H 9.122918 9.255787 9.172489 5.761996 6.828127 38 H 11.041603 10.179818 10.950141 7.133884 8.951257 39 H 9.473150 8.190993 9.796962 5.044070 8.073222 40 H 7.131796 7.015932 7.753358 2.771738 5.608749 41 H 3.369160 4.915705 4.716297 3.170599 4.485788 42 H 3.388738 7.147660 5.025913 6.930572 5.995182 43 H 2.136365 7.276521 3.858823 6.554490 4.525629 44 H 2.923484 5.166829 2.577424 3.562664 2.504127 45 H 4.145314 4.683066 3.737921 2.421543 3.217862 46 H 4.349905 7.398033 6.386514 2.616330 3.061519 47 H 4.459194 8.575419 6.747916 3.907985 2.502339 48 H 3.158490 7.617744 5.765483 3.683775 2.486559 36 37 38 39 40 36 H 0.000000 37 H 2.232804 0.000000 38 H 4.675300 2.456781 0.000000 39 H 6.325545 4.958041 4.303503 0.000000 40 H 4.794403 4.299057 4.957758 2.474730 0.000000 41 H 8.240490 8.925895 10.240826 7.486424 5.546330 42 H 11.013018 12.270188 13.989833 11.703477 9.571780 43 H 9.570634 11.121038 13.121346 11.590686 9.252513 44 H 5.557625 6.840743 8.826810 8.122372 5.892794 45 H 4.716025 5.521220 7.276059 6.449092 4.365781 46 H 5.869937 6.828456 8.388116 6.310838 3.990105 47 H 5.525926 6.966430 8.846531 7.519134 5.153481 48 H 6.773624 8.094922 9.885861 8.020168 5.647638 41 42 43 44 45 41 H 0.000000 42 H 4.290217 0.000000 43 H 4.954985 2.523617 0.000000 44 H 4.582474 6.155369 4.663096 0.000000 45 H 4.487180 7.194216 6.134850 1.771766 0.000000 46 H 3.532097 6.517693 6.187727 4.702186 4.353215 47 H 4.860326 6.874822 6.027634 4.823992 4.899630 48 H 3.440140 5.167582 4.673267 4.436689 4.767230 46 47 48 46 H 0.000000 47 H 1.773631 0.000000 48 H 1.771909 1.769889 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2413430 0.0700247 0.0647880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5813944597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000513 -0.000214 0.000286 Rot= 1.000000 -0.000001 -0.000014 -0.000015 Ang= -0.00 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 2754. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2369 56. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1827. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2357 103. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28484781 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 -0.000134605 -0.000397370 -0.000118177 2 9 -0.000150219 -0.000196500 -0.000149763 3 9 0.000029731 -0.000093824 -0.000074770 4 8 0.000332711 0.000513601 0.000720330 5 7 -0.000957294 0.000112312 0.000214218 6 7 0.000272340 0.000342246 -0.000266891 7 7 0.001026542 0.000184007 -0.000030661 8 7 -0.000003134 0.000143532 -0.000017104 9 7 -0.006705695 0.004690416 -0.006490851 10 6 0.000916373 -0.000176919 -0.000079078 11 6 -0.001363254 0.000046235 0.000689279 12 6 -0.000058434 0.000022216 -0.000242891 13 6 0.000327871 0.000148897 0.000074267 14 6 -0.000125558 -0.000223600 -0.000090367 15 6 -0.000338520 0.000032020 -0.000057606 16 6 0.000285348 0.000692407 0.000268243 17 6 -0.000069692 -0.000189435 -0.000078502 18 6 -0.000116320 -0.000080860 -0.000063915 19 6 0.006566195 -0.004655458 0.006353604 20 6 -0.000060655 0.000211904 -0.000073584 21 6 -0.000117694 -0.000275489 0.000278652 22 6 -0.000344846 0.000234502 0.000117756 23 6 0.000305856 -0.000216641 0.000250681 24 6 0.000039099 0.000018919 -0.000387808 25 6 0.000339022 -0.000127723 -0.000040940 26 6 -0.000416710 -0.001303145 -0.000410756 27 6 -0.000257465 -0.000313464 0.000028739 28 6 0.000055724 -0.000048935 0.000048082 29 6 -0.000178098 0.000321420 0.000103573 30 6 0.000171443 0.000117165 -0.000020940 31 6 0.000280155 0.000760249 0.000103767 32 1 0.000056825 0.000053125 0.000063352 33 1 0.000015827 -0.000346450 -0.000463285 34 1 -0.000269446 -0.000375651 -0.000518359 35 1 0.000093897 0.000090342 0.000063952 36 1 0.000058696 0.000164612 0.000061903 37 1 0.000067946 0.000103107 0.000041720 38 1 -0.000017328 -0.000001603 -0.000003002 39 1 0.000005104 0.000014614 -0.000014684 40 1 0.000025321 -0.000011088 -0.000003094 41 1 0.000157795 0.000223500 0.000123079 42 1 -0.000009535 0.000018778 0.000011628 43 1 -0.000031229 -0.000050458 -0.000029649 44 1 -0.000044044 -0.000093987 0.000088748 45 1 0.000169352 -0.000044918 -0.000029539 46 1 0.000048076 0.000035314 -0.000057566 47 1 0.000065612 -0.000074444 0.000104039 48 1 0.000056915 0.000002519 0.000004164 ------------------------------------------------------------------- Cartesian Forces: Max 0.006705695 RMS 0.001255920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010445916 RMS 0.000667635 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 Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 ITU= -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00350720 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29468 -0.00002 0.00000 -0.00009 -0.00009 3.29460 R2 3.23653 -0.00002 0.00000 -0.00008 -0.00008 3.23645 R3 2.57156 -0.00002 0.00000 -0.00012 -0.00012 2.57144 R4 2.54519 0.00009 0.00000 0.00043 0.00043 2.54563 R5 2.66298 0.00001 0.00000 0.00004 0.00004 2.66302 R6 1.83910 -0.00027 0.00000 -0.00128 -0.00128 1.83782 R7 2.56583 0.00068 0.00000 0.00324 0.00324 2.56908 R8 2.55119 -0.00010 0.00000 -0.00046 -0.00046 2.55072 R9 2.73135 0.00009 0.00000 0.00045 0.00045 2.73181 R10 2.50680 0.00011 0.00000 0.00054 0.00054 2.50734 R11 2.56867 0.00012 0.00000 0.00057 0.00057 2.56924 R12 2.49670 0.00142 0.00000 0.00679 0.00679 2.50349 R13 2.47002 -0.00007 0.00000 -0.00033 -0.00033 2.46968 R14 2.60575 -0.00000 0.00000 -0.00001 -0.00001 2.60575 R15 2.21803 -0.01045 0.00000 -0.05000 -0.05000 2.16803 R16 2.04336 0.00007 0.00000 0.00035 0.00035 2.04371 R17 2.04461 0.00006 0.00000 0.00026 0.00026 2.04488 R18 2.92898 0.00004 0.00000 0.00021 0.00021 2.92919 R19 2.06399 -0.00002 0.00000 -0.00008 -0.00008 2.06391 R20 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.95723 -0.00001 0.00000 -0.00005 -0.00005 2.95718 R22 2.87114 0.00004 0.00000 0.00018 0.00018 2.87132 R23 2.88671 0.00001 0.00000 0.00004 0.00004 2.88675 R24 2.83421 -0.00002 0.00000 -0.00010 -0.00010 2.83411 R25 2.06815 -0.00004 0.00000 -0.00018 -0.00018 2.06797 R26 2.06388 0.00001 0.00000 0.00003 0.00003 2.06391 R27 2.06421 -0.00000 0.00000 -0.00001 -0.00001 2.06419 R28 2.06575 0.00000 0.00000 0.00001 0.00001 2.06575 R29 2.59918 -0.00001 0.00000 -0.00003 -0.00003 2.59915 R30 2.04177 0.00001 0.00000 0.00004 0.00004 2.04181 R31 2.76597 0.00008 0.00000 0.00037 0.00037 2.76634 R32 2.69120 -0.00019 0.00000 -0.00092 -0.00092 2.69028 R33 2.65273 0.00028 0.00000 0.00136 0.00136 2.65409 R34 2.65147 0.00034 0.00000 0.00162 0.00162 2.65308 R35 2.61461 -0.00013 0.00000 -0.00062 -0.00062 2.61399 R36 2.05146 -0.00000 0.00000 -0.00001 -0.00001 2.05145 R37 2.65331 0.00037 0.00000 0.00175 0.00175 2.65506 R38 2.04983 0.00000 0.00000 0.00001 0.00001 2.04984 R39 2.65085 0.00032 0.00000 0.00153 0.00153 2.65237 R40 2.61735 -0.00012 0.00000 -0.00058 -0.00058 2.61677 R41 2.05005 0.00000 0.00000 0.00001 0.00001 2.05006 R42 2.04954 0.00001 0.00000 0.00003 0.00003 2.04957 R43 2.63794 -0.00012 0.00000 -0.00057 -0.00057 2.63737 R44 2.63625 0.00030 0.00000 0.00144 0.00144 2.63769 R45 2.62019 0.00009 0.00000 0.00042 0.00042 2.62061 R46 2.04566 0.00003 0.00000 0.00013 0.00013 2.04578 R47 2.62016 0.00021 0.00000 0.00099 0.00099 2.62115 R48 2.62855 -0.00019 0.00000 -0.00092 -0.00092 2.62763 R49 2.04798 -0.00001 0.00000 -0.00003 -0.00003 2.04796 R50 2.61768 -0.00003 0.00000 -0.00014 -0.00014 2.61754 R51 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 A1 1.55964 -0.00000 0.00000 -0.00001 -0.00001 1.55963 A2 1.85901 -0.00003 0.00000 -0.00015 -0.00015 1.85886 A3 1.91602 -0.00030 0.00000 -0.00145 -0.00145 1.91457 A4 2.12037 0.00024 0.00000 0.00117 0.00117 2.12154 A5 2.24283 0.00004 0.00000 0.00021 0.00021 2.24304 A6 1.77332 0.00068 0.00000 0.00327 0.00327 1.77659 A7 1.77838 0.00027 0.00000 0.00128 0.00128 1.77966 A8 1.95374 0.00001 0.00000 0.00003 0.00003 1.95376 A9 2.02437 -0.00049 0.00000 -0.00236 -0.00236 2.02201 A10 2.11299 0.00026 0.00000 0.00123 0.00123 2.11421 A11 2.14581 0.00024 0.00000 0.00113 0.00113 2.14693 A12 1.93262 -0.00015 0.00000 -0.00073 -0.00073 1.93189 A13 2.13679 -0.00000 0.00000 -0.00002 -0.00002 2.13677 A14 2.21324 0.00017 0.00000 0.00082 0.00082 2.21406 A15 1.96598 -0.00001 0.00000 -0.00003 -0.00003 1.96595 A16 1.88050 -0.00000 0.00000 -0.00001 -0.00001 1.88048 A17 1.88277 0.00003 0.00000 0.00014 0.00014 1.88291 A18 1.92972 -0.00002 0.00000 -0.00010 -0.00010 1.92962 A19 1.91154 -0.00002 0.00000 -0.00009 -0.00009 1.91146 A20 1.89125 0.00002 0.00000 0.00010 0.00010 1.89135 A21 1.91915 -0.00002 0.00000 -0.00009 -0.00009 1.91906 A22 1.92259 0.00002 0.00000 0.00008 0.00008 1.92267 A23 1.86355 0.00000 0.00000 0.00000 0.00000 1.86355 A24 1.90774 -0.00001 0.00000 -0.00005 -0.00005 1.90768 A25 1.92141 -0.00001 0.00000 -0.00004 -0.00004 1.92137 A26 1.92915 0.00002 0.00000 0.00010 0.00010 1.92925 A27 1.93703 0.00002 0.00000 0.00008 0.00008 1.93711 A28 1.92205 0.00001 0.00000 0.00003 0.00003 1.92209 A29 1.88241 0.00002 0.00000 0.00009 0.00009 1.88251 A30 1.92679 -0.00004 0.00000 -0.00017 -0.00017 1.92662 A31 1.90582 -0.00000 0.00000 -0.00002 -0.00002 1.90580 A32 1.88846 -0.00000 0.00000 -0.00001 -0.00001 1.88845 A33 1.92585 -0.00002 0.00000 -0.00010 -0.00010 1.92576 A34 1.93202 0.00002 0.00000 0.00010 0.00010 1.93212 A35 1.93103 0.00000 0.00000 0.00001 0.00001 1.93104 A36 1.89487 -0.00002 0.00000 -0.00009 -0.00009 1.89478 A37 1.89114 -0.00004 0.00000 -0.00019 -0.00019 1.89095 A38 1.88776 0.00006 0.00000 0.00027 0.00027 1.88803 A39 1.98738 0.00001 0.00000 0.00005 0.00005 1.98743 A40 2.13927 0.00003 0.00000 0.00013 0.00013 2.13940 A41 2.15621 -0.00003 0.00000 -0.00015 -0.00015 2.15606 A42 1.93176 -0.00001 0.00000 -0.00004 -0.00004 1.93172 A43 2.10262 -0.00000 0.00000 -0.00000 -0.00000 2.10261 A44 2.24851 0.00001 0.00000 0.00004 0.00004 2.24855 A45 1.99222 -0.00001 0.00000 -0.00003 -0.00003 1.99220 A46 2.08773 0.00001 0.00000 0.00003 0.00003 2.08776 A47 2.20322 -0.00000 0.00000 -0.00001 -0.00001 2.20321 A48 2.11628 -0.00003 0.00000 -0.00013 -0.00013 2.11615 A49 2.09637 -0.00001 0.00000 -0.00005 -0.00005 2.09632 A50 2.07053 0.00004 0.00000 0.00018 0.00018 2.07071 A51 2.11135 -0.00001 0.00000 -0.00004 -0.00004 2.11131 A52 2.09647 0.00003 0.00000 0.00013 0.00013 2.09660 A53 2.07533 -0.00002 0.00000 -0.00009 -0.00009 2.07524 A54 2.09262 -0.00003 0.00000 -0.00014 -0.00014 2.09247 A55 2.10080 -0.00000 0.00000 -0.00001 -0.00001 2.10079 A56 2.08975 0.00003 0.00000 0.00016 0.00016 2.08991 A57 2.09644 -0.00003 0.00000 -0.00012 -0.00012 2.09632 A58 2.09848 -0.00002 0.00000 -0.00009 -0.00009 2.09839 A59 2.08827 0.00004 0.00000 0.00021 0.00021 2.08848 A60 2.09321 -0.00004 0.00000 -0.00019 -0.00019 2.09302 A61 2.08946 0.00004 0.00000 0.00017 0.00017 2.08963 A62 2.10052 0.00000 0.00000 0.00002 0.00002 2.10053 A63 2.11039 -0.00000 0.00000 -0.00002 -0.00002 2.11037 A64 2.07920 0.00003 0.00000 0.00014 0.00014 2.07934 A65 2.09358 -0.00003 0.00000 -0.00012 -0.00012 2.09346 A66 2.10501 -0.00012 0.00000 -0.00057 -0.00057 2.10444 A67 2.13572 0.00015 0.00000 0.00073 0.00073 2.13645 A68 2.04240 -0.00004 0.00000 -0.00017 -0.00017 2.04223 A69 2.09256 -0.00002 0.00000 -0.00011 -0.00011 2.09245 A70 2.08945 -0.00001 0.00000 -0.00003 -0.00003 2.08942 A71 2.10117 0.00003 0.00000 0.00014 0.00014 2.10131 A72 2.06996 -0.00001 0.00000 -0.00005 -0.00005 2.06990 A73 2.07481 0.00000 0.00000 0.00001 0.00001 2.07483 A74 2.13841 0.00001 0.00000 0.00004 0.00004 2.13845 A75 2.06231 0.00002 0.00000 0.00010 0.00010 2.06242 A76 2.10014 0.00001 0.00000 0.00003 0.00003 2.10017 A77 2.12071 -0.00003 0.00000 -0.00013 -0.00013 2.12058 A78 2.08036 -0.00001 0.00000 -0.00003 -0.00003 2.08033 A79 2.12044 -0.00001 0.00000 -0.00003 -0.00003 2.12041 A80 2.08236 0.00001 0.00000 0.00006 0.00006 2.08243 A81 2.07888 0.00007 0.00000 0.00032 0.00032 2.07920 A82 2.05370 -0.00010 0.00000 -0.00049 -0.00049 2.05321 A83 2.15027 0.00004 0.00000 0.00017 0.00017 2.15044 A84 3.14091 -0.00002 0.00000 -0.00011 -0.00011 3.14080 A85 3.14282 -0.00005 0.00000 -0.00023 -0.00023 3.14259 D1 -0.00371 0.00006 0.00000 0.00030 0.00030 -0.00341 D2 -3.11855 -0.00021 0.00000 -0.00101 -0.00102 -3.11956 D3 0.00656 -0.00008 0.00000 -0.00039 -0.00039 0.00617 D4 -3.11088 -0.00008 0.00000 -0.00040 -0.00040 -3.11128 D5 1.18037 0.00038 0.00000 0.00181 0.00181 1.18218 D6 -0.92326 0.00039 0.00000 0.00188 0.00188 -0.92138 D7 -3.01864 0.00036 0.00000 0.00171 0.00171 -3.01693 D8 0.00911 -0.00007 0.00000 -0.00033 -0.00033 0.00877 D9 3.06272 -0.00022 0.00000 -0.00103 -0.00104 3.06168 D10 -0.01183 0.00010 0.00000 0.00047 0.00047 -0.01136 D11 -3.12033 -0.00035 0.00000 -0.00169 -0.00169 -3.12202 D12 -3.05753 0.00025 0.00000 0.00118 0.00118 -3.05635 D13 0.11716 -0.00020 0.00000 -0.00097 -0.00097 0.11618 D14 -1.39448 0.00006 0.00000 0.00028 0.00028 -1.39420 D15 2.75566 0.00009 0.00000 0.00043 0.00043 2.75609 D16 0.71731 0.00005 0.00000 0.00024 0.00024 0.71756 D17 1.64126 -0.00013 0.00000 -0.00064 -0.00064 1.64062 D18 -0.49179 -0.00010 0.00000 -0.00049 -0.00049 -0.49227 D19 -2.53014 -0.00014 0.00000 -0.00067 -0.00067 -2.53081 D20 -0.00390 0.00003 0.00000 0.00015 0.00015 -0.00375 D21 3.13077 -0.00003 0.00000 -0.00016 -0.00016 3.13060 D22 -0.00281 0.00002 0.00000 0.00011 0.00011 -0.00270 D23 -3.13734 0.00009 0.00000 0.00042 0.00042 -3.13691 D24 0.00861 -0.00007 0.00000 -0.00032 -0.00032 0.00829 D25 3.11532 0.00040 0.00000 0.00193 0.00193 3.11725 D26 -0.00026 -0.00003 0.00000 -0.00012 -0.00012 -0.00038 D27 3.11428 0.00025 0.00000 0.00121 0.00121 3.11549 D28 0.00554 -0.00004 0.00000 -0.00019 -0.00019 0.00535 D29 -3.14067 -0.00008 0.00000 -0.00037 -0.00037 -3.14104 D30 1.15266 0.00011 0.00000 0.00052 0.00052 1.15318 D31 -3.01795 0.00011 0.00000 0.00053 0.00053 -3.01743 D32 -0.89583 0.00012 0.00000 0.00059 0.00059 -0.89524 D33 -3.02548 0.00009 0.00000 0.00041 0.00041 -3.02507 D34 -0.91291 0.00009 0.00000 0.00042 0.00042 -0.91249 D35 1.20921 0.00010 0.00000 0.00048 0.00048 1.20969 D36 -0.94261 0.00009 0.00000 0.00042 0.00042 -0.94219 D37 1.16996 0.00009 0.00000 0.00043 0.00043 1.17039 D38 -2.99110 0.00010 0.00000 0.00050 0.00050 -2.99061 D39 -0.97757 -0.00002 0.00000 -0.00011 -0.00011 -0.97768 D40 1.16141 -0.00005 0.00000 -0.00025 -0.00025 1.16117 D41 -3.06449 -0.00004 0.00000 -0.00019 -0.00019 -3.06467 D42 -3.08805 -0.00000 0.00000 -0.00001 -0.00001 -3.08806 D43 -0.94907 -0.00003 0.00000 -0.00015 -0.00015 -0.94922 D44 1.10822 -0.00002 0.00000 -0.00009 -0.00009 1.10813 D45 1.07770 0.00000 0.00000 0.00001 0.00001 1.07770 D46 -3.06651 -0.00003 0.00000 -0.00013 -0.00013 -3.06664 D47 -1.00922 -0.00001 0.00000 -0.00007 -0.00007 -1.00929 D48 -0.00192 -0.00003 0.00000 -0.00015 -0.00015 -0.00208 D49 -3.13209 0.00027 0.00000 0.00128 0.00128 -3.13081 D50 2.08079 -0.00006 0.00000 -0.00028 -0.00028 2.08051 D51 -1.04938 0.00024 0.00000 0.00116 0.00116 -1.04823 D52 -2.09308 -0.00006 0.00000 -0.00031 -0.00031 -2.09339 D53 1.05994 0.00024 0.00000 0.00113 0.00113 1.06107 D54 1.04515 -0.00006 0.00000 -0.00029 -0.00029 1.04486 D55 -3.14004 -0.00008 0.00000 -0.00040 -0.00040 -3.14044 D56 -1.04755 0.00000 0.00000 0.00000 0.00000 -1.04755 D57 -1.09109 -0.00006 0.00000 -0.00027 -0.00027 -1.09136 D58 1.00691 -0.00008 0.00000 -0.00038 -0.00038 1.00653 D59 3.09940 0.00001 0.00000 0.00002 0.00002 3.09942 D60 3.11801 -0.00003 0.00000 -0.00014 -0.00014 3.11787 D61 -1.06718 -0.00005 0.00000 -0.00025 -0.00025 -1.06743 D62 1.02531 0.00003 0.00000 0.00015 0.00015 1.02546 D63 2.20623 0.00029 0.00000 0.00141 0.00141 2.20764 D64 -0.90600 -0.00001 0.00000 -0.00004 -0.00004 -0.90604 D65 -1.93195 0.00030 0.00000 0.00141 0.00141 -1.93054 D66 1.23900 -0.00001 0.00000 -0.00004 -0.00004 1.23896 D67 0.15268 0.00027 0.00000 0.00128 0.00128 0.15396 D68 -2.95955 -0.00004 0.00000 -0.00017 -0.00017 -2.95972 D69 -0.00825 0.00009 0.00000 0.00041 0.00041 -0.00783 D70 3.13832 0.00013 0.00000 0.00061 0.00061 3.13893 D71 3.10662 0.00009 0.00000 0.00042 0.00042 3.10704 D72 -0.02999 0.00013 0.00000 0.00062 0.00062 -0.02938 D73 3.00438 0.00006 0.00000 0.00028 0.00028 3.00467 D74 -0.13351 -0.00002 0.00000 -0.00011 -0.00011 -0.13362 D75 -0.14243 0.00002 0.00000 0.00008 0.00008 -0.14235 D76 3.00286 -0.00007 0.00000 -0.00032 -0.00032 3.00254 D77 -3.14149 -0.00009 0.00000 -0.00041 -0.00041 3.14129 D78 -0.00883 -0.00013 0.00000 -0.00061 -0.00061 -0.00943 D79 -0.00354 -0.00000 0.00000 -0.00002 -0.00002 -0.00356 D80 3.12912 -0.00005 0.00000 -0.00022 -0.00022 3.12890 D81 3.13916 0.00010 0.00000 0.00050 0.00050 3.13966 D82 -0.00717 0.00006 0.00000 0.00031 0.00031 -0.00686 D83 0.00117 0.00002 0.00000 0.00011 0.00011 0.00129 D84 3.13802 -0.00002 0.00000 -0.00007 -0.00007 3.13795 D85 0.00392 -0.00003 0.00000 -0.00013 -0.00013 0.00378 D86 3.13910 0.00000 0.00000 0.00000 0.00000 3.13911 D87 -3.12885 0.00001 0.00000 0.00006 0.00006 -3.12879 D88 0.00634 0.00004 0.00000 0.00020 0.00020 0.00654 D89 3.13839 0.00004 0.00000 0.00018 0.00018 3.13857 D90 -0.00189 0.00004 0.00000 0.00019 0.00019 -0.00170 D91 0.00316 0.00001 0.00000 0.00005 0.00005 0.00321 D92 -3.13712 0.00001 0.00000 0.00006 0.00006 -3.13706 D93 -3.14072 -0.00002 0.00000 -0.00009 -0.00009 -3.14081 D94 0.00258 -0.00001 0.00000 -0.00005 -0.00005 0.00253 D95 -0.00044 -0.00002 0.00000 -0.00010 -0.00010 -0.00054 D96 -3.14033 -0.00001 0.00000 -0.00006 -0.00006 -3.14039 D97 0.00078 -0.00001 0.00000 -0.00006 -0.00006 0.00072 D98 -3.13603 0.00003 0.00000 0.00013 0.00013 -3.13590 D99 3.14066 -0.00002 0.00000 -0.00010 -0.00010 3.14056 D100 0.00384 0.00002 0.00000 0.00009 0.00009 0.00394 D101 -3.13613 0.00028 0.00000 0.00135 0.00135 -3.13479 D102 0.01007 0.00009 0.00000 0.00043 0.00043 0.01050 D103 -0.00537 -0.00000 0.00000 -0.00001 -0.00001 -0.00538 D104 3.14083 -0.00019 0.00000 -0.00092 -0.00092 3.13991 D105 0.02544 -0.00040 0.00000 -0.00189 -0.00189 0.02355 D106 3.13846 -0.00031 0.00000 -0.00147 -0.00147 3.13699 D107 -3.10512 -0.00011 0.00000 -0.00050 -0.00050 -3.10562 D108 0.00790 -0.00002 0.00000 -0.00008 -0.00008 0.00782 D109 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00257 0.00004 0.00000 0.00021 0.00021 -0.00236 D111 -0.00514 0.00019 0.00000 0.00092 0.00092 -0.00422 D112 3.13438 0.00024 0.00000 0.00113 0.00113 3.13551 D113 -3.13544 -0.00002 0.00000 -0.00010 -0.00010 -3.13554 D114 -0.00056 0.00003 0.00000 0.00012 0.00012 -0.00044 D115 0.00823 -0.00006 0.00000 -0.00031 -0.00031 0.00793 D116 -3.14008 -0.00002 0.00000 -0.00009 -0.00009 -3.14017 D117 -0.00571 0.00004 0.00000 0.00021 0.00021 -0.00550 D118 3.12878 0.00008 0.00000 0.00040 0.00040 3.12917 D119 -3.14050 -0.00000 0.00000 -0.00001 -0.00001 -3.14051 D120 -0.00602 0.00004 0.00000 0.00017 0.00017 -0.00584 D121 3.11106 0.00009 0.00000 0.00041 0.00041 3.11147 D122 -0.00234 -0.00000 0.00000 -0.00002 -0.00002 -0.00236 D123 -0.02358 0.00005 0.00000 0.00023 0.00023 -0.02335 D124 -3.13698 -0.00004 0.00000 -0.00020 -0.00020 -3.13719 Item Value Threshold Converged? Maximum Force 0.010446 0.000002 NO RMS Force 0.000668 0.000001 NO Maximum Displacement 0.031843 0.000006 NO RMS Displacement 0.003507 0.000004 NO Predicted change in Energy=-1.165196D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.865295 8.175875 6.737073 2 9 0 -1.879433 10.879231 2.960629 3 9 0 2.392430 9.433797 -0.060289 4 8 0 1.177015 8.342633 4.442039 5 7 0 1.093028 11.257826 4.981161 6 7 0 2.345210 11.010918 5.449464 7 7 0 2.312828 12.914582 4.201587 8 7 0 -0.469649 7.281593 6.507296 9 7 0 3.539141 3.982493 12.070596 10 6 0 3.027142 12.035194 4.953183 11 6 0 1.099127 12.384826 4.238361 12 6 0 0.007504 10.327918 5.197247 13 6 0 0.036550 9.136184 4.206482 14 6 0 -1.261845 8.281570 4.387110 15 6 0 -1.238280 7.052275 3.480554 16 6 0 -1.413559 7.870220 5.821339 17 6 0 -2.129958 7.456698 8.106475 18 6 0 -0.853170 7.040236 7.809612 19 6 0 2.801859 4.495205 11.356608 20 6 0 0.079348 6.386018 8.729048 21 6 0 -0.209096 6.269527 10.098648 22 6 0 0.676089 5.649864 10.962295 23 6 0 1.885765 5.130605 10.471301 24 6 0 2.186217 5.243188 9.104892 25 6 0 1.290956 5.863288 8.249631 26 6 0 0.144578 9.646515 2.779394 27 6 0 1.237680 9.301908 1.983047 28 6 0 1.325883 9.782304 0.685141 29 6 0 0.358187 10.604355 0.126829 30 6 0 -0.732743 10.960821 0.911841 31 6 0 -0.817197 10.481762 2.208757 32 1 0 4.084127 12.151402 5.150379 33 1 0 0.203330 12.782175 3.779444 34 1 0 1.048972 7.926038 5.311446 35 1 0 -2.117023 8.909698 4.119392 36 1 0 -2.675569 7.360299 9.034083 37 1 0 -1.133586 6.675654 10.497224 38 1 0 0.444446 5.567336 12.018782 39 1 0 3.119433 4.841632 8.724431 40 1 0 1.520310 5.945813 7.192791 41 1 0 2.010543 8.657510 2.382317 42 1 0 0.462411 10.958434 -0.892111 43 1 0 -1.514455 11.609722 0.533799 44 1 0 -0.929033 10.881941 5.103442 45 1 0 0.085083 9.953586 6.221020 46 1 0 -0.376937 6.423413 3.716057 47 1 0 -2.146934 6.459912 3.609489 48 1 0 -1.170788 7.349014 2.430618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.747799 0.000000 3 F 8.685055 5.428078 0.000000 4 O 4.651372 4.239195 4.789450 0.000000 5 N 5.315070 3.614057 5.516498 2.965814 0.000000 6 N 6.069989 4.905023 5.731223 3.082098 1.359496 7 N 7.463042 4.822622 5.503253 4.717054 2.200111 8 N 2.567422 5.244934 7.480418 2.846506 4.536681 9 N 9.329937 12.645847 13.348785 9.098646 10.448637 10 C 7.266184 5.420424 5.683752 4.161640 2.084678 11 C 6.298848 3.573687 5.372113 4.048071 1.349785 12 C 3.905807 2.977740 5.842004 2.424758 1.445609 13 C 3.968222 2.874257 4.883041 1.409209 2.493519 14 C 2.846849 3.027227 5.870325 2.440243 3.841409 15 C 3.809800 3.914970 5.602792 2.902263 5.037210 16 C 1.743425 4.177900 7.178014 2.972662 4.297063 17 C 1.712658 6.185162 9.542376 5.014882 5.882499 18 C 2.547285 6.269269 8.842986 4.142275 5.438372 19 C 8.185601 11.539616 12.445998 8.078000 9.449839 20 C 3.980261 7.569706 9.586019 4.838561 6.229664 21 C 4.689322 8.659718 10.953746 6.181934 7.264112 22 C 6.064209 9.894626 11.779700 7.072176 8.209570 23 C 6.766883 10.180060 11.388089 6.868148 8.265162 24 C 6.302777 9.276123 10.079894 5.689222 7.374014 25 C 4.991024 7.948874 9.111343 4.545096 6.310555 26 C 5.185108 2.376774 3.627932 2.351685 2.888539 27 C 6.379900 3.627672 2.350759 2.640175 3.582628 28 C 7.534751 4.081070 1.347088 4.026052 4.548315 29 C 7.744913 3.621176 2.354435 4.940333 4.952934 30 C 6.799782 2.349273 3.611585 4.792116 4.470013 31 C 5.478820 1.360749 4.067985 3.679714 3.455063 32 H 8.161916 6.479002 6.115414 4.843528 3.126305 33 H 6.275511 2.937610 5.545029 4.593106 2.135258 34 H 4.173287 4.777368 5.738794 0.972531 3.348409 35 H 2.819692 2.297442 6.170866 3.358027 4.069493 36 H 2.444875 7.064245 10.615630 6.074064 6.768989 37 H 4.403205 8.661791 11.467399 6.692008 7.508732 38 H 6.756871 10.754849 12.831529 8.102221 9.073613 39 H 7.133284 9.729475 9.939206 5.862498 7.699736 40 H 4.941092 7.335398 8.095295 3.664593 5.769866 41 H 6.555126 4.516901 2.591290 2.244185 3.789124 42 H 8.776145 4.509336 2.596425 5.983831 5.914613 43 H 7.217804 2.560533 4.511246 5.761268 5.167381 44 H 3.706839 2.344123 6.308198 3.364666 2.060334 45 H 3.483002 3.917435 6.711846 2.636713 2.062582 46 H 4.288308 4.762612 5.567099 2.573951 5.208919 47 H 3.639004 4.474702 6.551114 3.909784 5.949690 48 H 4.701129 3.639440 4.821563 3.247348 5.187383 6 7 8 9 10 6 N 0.000000 7 N 2.276441 0.000000 8 N 4.790647 6.692461 0.000000 9 N 9.729523 11.966928 7.609518 0.000000 10 C 1.326826 1.359582 6.102420 10.759447 0.000000 11 C 2.215201 1.324788 5.801044 11.742946 2.085774 12 C 2.448463 3.605092 3.350223 9.998990 3.477438 13 C 3.223281 4.411095 2.998247 10.033592 4.231485 14 C 4.646373 5.854699 2.474412 10.028334 5.727612 15 C 5.691122 6.891800 3.131222 10.297385 6.722496 16 C 4.912292 6.477279 1.306899 8.871126 6.149840 17 C 6.302326 8.048291 2.311852 7.740997 7.582978 18 C 5.618385 7.586127 1.378902 6.840919 6.940145 19 C 8.806667 11.059809 6.479394 1.147274 9.894748 20 C 6.105694 8.252787 2.457567 5.377085 7.406743 21 C 7.114786 9.235377 3.740318 4.813355 8.378065 22 C 7.868810 10.057943 4.880806 3.493641 9.077958 23 C 7.746484 10.004099 5.088031 2.570906 8.912111 24 C 6.830383 9.105422 4.237479 3.495019 8.004698 25 C 5.954031 8.194610 2.854305 4.815755 7.209254 26 C 3.719361 4.171834 4.457284 11.398712 4.329009 27 C 4.020371 4.373703 5.240751 11.634068 4.415284 28 C 5.024668 4.811509 6.585968 12.967841 5.117224 29 C 5.695963 5.075571 7.241299 14.022164 5.697746 30 C 5.483277 4.890308 6.701869 13.837047 5.623474 31 C 4.558838 4.437008 5.370224 12.588648 4.972320 32 H 2.100949 2.149453 6.803906 10.719957 1.081484 33 H 3.242525 2.155392 6.176607 12.542139 3.147945 34 H 3.348995 5.264474 2.037542 8.212101 4.574568 35 H 5.108398 5.972389 3.326657 10.931202 6.076707 36 H 7.168314 8.893097 3.355135 7.697571 8.427888 37 H 7.508423 9.509839 4.089927 5.618095 8.762005 38 H 8.740791 10.889510 5.843862 3.477291 9.920998 39 H 7.027440 9.288662 4.873460 3.480100 8.122694 40 H 5.419865 7.624902 2.492819 5.632343 6.660852 41 H 3.880453 4.639372 5.005991 10.865319 4.364811 42 H 6.615381 5.761625 8.314994 15.038677 6.473386 43 H 6.278482 5.459251 7.450301 14.724508 6.351227 44 H 3.295002 3.931238 3.891574 10.775352 4.123578 45 H 2.611785 4.220006 2.743943 9.044446 3.820499 46 H 5.608920 7.043142 2.921658 9.544218 6.679096 47 H 6.654060 7.867834 3.447569 10.490919 7.724011 48 H 5.906371 6.800549 4.137082 11.244824 6.778366 11 12 13 14 15 11 C 0.000000 12 C 2.518328 0.000000 13 C 3.418152 1.550061 0.000000 14 C 4.736352 2.540690 1.564871 0.000000 15 C 5.871444 3.902416 2.548498 1.527602 0.000000 16 C 5.403803 2.906749 2.512617 1.499746 2.485767 17 C 7.048102 4.612619 4.767008 3.907391 4.728403 18 C 6.717882 4.286498 4.262293 3.663529 4.346171 19 C 10.761731 8.931220 8.961580 8.912023 9.213770 20 C 7.562534 5.293142 5.293283 4.923855 5.452223 21 C 8.570373 6.367196 6.557109 6.146403 6.743226 22 C 9.526278 7.454326 7.629183 7.342651 7.849077 23 C 9.596461 7.639082 7.662389 7.540120 7.894493 24 C 8.710217 6.772810 6.615958 6.586225 6.828847 25 C 7.658822 5.558527 5.350929 5.223405 5.527642 26 C 3.246243 2.515773 1.519437 2.534927 3.022252 27 C 3.822306 3.591255 2.532556 3.615002 3.665209 28 C 4.410205 4.732327 3.805219 4.759529 4.673577 29 C 4.541339 5.090042 4.347706 5.115646 5.139402 30 C 4.055771 4.394682 3.843927 4.419935 4.704316 31 C 3.378350 3.104009 2.555459 3.127903 3.681869 32 H 3.129934 4.466111 5.134721 6.643613 7.557608 33 H 1.082101 2.841108 3.674701 4.771943 5.916023 34 H 4.586374 2.620444 1.926239 2.514096 3.057311 35 H 4.736485 2.772495 2.167200 1.094324 2.151819 36 H 7.905261 5.543189 5.815073 4.943855 5.744768 37 H 8.760880 6.536886 6.855426 6.318933 7.027551 38 H 10.365411 8.329910 8.598551 8.277736 8.828248 39 H 9.005900 7.226649 6.954078 7.059825 7.167626 40 H 7.096967 5.047140 4.614981 4.589988 4.755500 41 H 4.262448 3.837480 2.730084 3.856041 3.786523 42 H 5.362998 6.138793 5.431171 6.165131 6.104968 43 H 4.599498 5.070220 4.691760 5.097883 5.434148 44 H 2.668420 1.092174 2.187363 2.717687 4.170821 45 H 3.296992 1.092820 2.174595 2.823664 4.204647 46 H 6.163604 4.193671 2.787582 2.164746 1.092172 47 H 6.785057 4.703620 3.505201 2.169450 1.092323 48 H 5.812044 4.232786 2.793803 2.169289 1.093149 16 17 18 19 20 16 C 0.000000 17 C 2.430241 0.000000 18 C 2.226238 1.375411 0.000000 19 C 7.733025 6.607316 5.693646 0.000000 20 C 3.589763 2.532782 1.463883 4.229812 0.000000 21 C 4.723168 3.011286 2.499702 3.714368 1.404484 22 C 5.977126 4.392523 3.769771 2.451045 2.425987 23 C 6.325597 5.208564 4.270017 1.423633 2.806180 24 C 5.535467 4.952356 3.760985 2.451269 2.426152 25 C 4.151961 3.776520 2.485177 3.715882 1.403952 26 C 3.851811 6.192463 5.752503 10.352089 6.784798 27 C 4.879681 7.227873 6.590575 10.649633 7.439938 28 C 6.127082 8.510433 7.938847 12.000505 8.820037 29 C 6.560642 8.931593 8.555436 13.015420 9.584899 30 C 5.841104 8.123659 7.935032 12.782439 9.093791 31 C 4.497394 6.757028 6.573810 11.516059 7.751975 32 H 7.000233 8.330282 7.587650 9.938754 7.879390 33 H 5.559763 7.247630 7.094245 11.525608 8.088559 34 H 2.515386 4.258880 3.262457 7.168487 3.871929 35 H 2.114710 4.243607 4.325498 9.801043 5.695782 36 H 3.489184 1.080482 2.218762 6.603416 2.937999 37 H 4.834178 2.705267 2.726685 4.580461 2.163688 38 H 6.867587 5.050088 4.644390 2.673077 3.409675 39 H 6.176431 5.897164 4.631666 2.673802 3.409878 40 H 3.767202 4.054879 2.685450 4.591732 2.151799 41 H 4.916419 7.166008 6.346019 9.924155 7.012145 42 H 7.624090 9.997854 9.633433 14.045550 10.659289 43 H 6.477047 8.658630 8.617132 13.652110 9.848320 44 H 3.133785 4.710915 4.699767 9.685662 5.863036 45 H 2.597323 3.833510 3.448413 7.971766 4.360938 46 H 2.756819 4.839063 4.167069 8.497103 5.033853 47 H 2.723800 4.606164 4.433016 9.400451 5.583160 48 H 3.439125 5.757339 5.397203 10.178381 6.493106 21 22 23 24 25 21 C 0.000000 22 C 1.383264 0.000000 23 C 2.413391 1.404999 0.000000 24 C 2.788987 2.428131 1.403574 0.000000 25 C 2.415378 2.789651 2.413801 1.384733 0.000000 26 C 8.068495 9.122258 9.087938 7.973048 6.749110 27 C 8.783591 9.709773 9.479991 8.251884 7.148218 28 C 10.164147 11.095908 10.849917 9.603955 8.519473 29 C 10.888054 11.918698 11.802692 10.615527 9.451333 30 C 10.328595 11.454374 11.499186 10.408541 9.160970 31 C 8.964547 10.109479 10.208355 9.166233 7.890930 32 H 8.804180 9.362857 9.079460 8.183132 7.546360 33 H 9.083888 10.133445 10.303303 9.440792 8.308821 34 H 5.219585 6.103450 5.927796 4.783434 3.598114 35 H 6.808979 8.077952 8.405391 7.537664 6.160666 36 H 2.899409 4.228144 5.276637 5.303219 4.311581 37 H 1.085580 2.131539 3.391803 3.874486 3.404412 38 H 2.146416 1.084728 2.159360 3.410220 3.874360 39 H 3.873818 3.410455 2.158008 1.084846 2.147683 40 H 3.397005 3.874204 3.398051 2.143185 1.084585 41 H 8.376815 9.189272 8.825321 7.541980 6.538414 42 H 11.968023 12.990517 12.849773 11.643694 10.498498 43 H 11.032134 12.209501 12.340762 11.300060 10.021273 44 H 6.837014 8.017307 8.355530 7.583662 6.325642 45 H 5.356755 6.430474 6.675963 5.909258 4.722280 46 H 6.386652 7.363098 7.240477 6.082946 4.863015 47 H 6.775002 7.917663 8.069336 7.103243 5.805684 48 H 7.803129 8.893119 8.883492 7.762082 6.490646 26 27 28 29 30 26 C 0.000000 27 C 1.395634 0.000000 28 C 2.408280 1.386766 0.000000 29 C 2.828283 2.432164 1.387052 0.000000 30 C 2.446394 2.789631 2.382905 1.390482 0.000000 31 C 1.395806 2.380235 2.720925 2.393946 1.385143 32 H 5.236036 5.123853 5.758375 6.442983 6.525713 33 H 3.291795 4.050824 4.453544 4.255405 3.523735 34 H 3.192062 3.606503 4.992505 5.876293 5.633910 35 H 2.730079 3.996477 4.940559 4.993905 4.051138 36 H 7.231953 8.294604 9.569877 9.953227 9.094456 37 H 8.368072 9.220159 10.581930 11.189512 10.507279 38 H 10.104253 10.737422 12.124121 12.915012 12.403209 39 H 8.202447 8.299477 9.605064 10.712246 10.645201 40 H 5.921648 6.203602 7.556850 8.542854 8.347268 41 H 2.148866 1.082581 2.148099 3.407009 3.872100 42 H 3.911790 3.407589 2.148625 1.083732 2.163942 43 H 3.413102 3.873057 3.380810 2.164065 1.084003 44 H 2.842555 4.114367 5.080869 5.147879 4.196935 45 H 3.455810 4.439997 5.675815 6.134920 5.465414 46 H 3.396719 3.727740 4.834066 5.559068 5.345867 47 H 4.011798 4.709338 5.625883 5.964978 5.434650 48 H 2.670271 3.132864 3.898841 4.271119 3.942553 31 32 33 34 35 31 C 0.000000 32 H 5.955150 0.000000 33 H 2.966553 4.163883 0.000000 34 H 4.431816 5.204979 5.161803 0.000000 35 H 2.794899 7.072894 4.527215 3.523082 0.000000 36 H 7.731892 9.150481 8.080596 5.296252 5.183319 37 H 9.126076 9.262672 9.176356 5.763620 6.828971 38 H 11.044452 10.186863 10.954393 7.135635 8.951696 39 H 9.474288 8.193730 9.798407 5.044684 8.073166 40 H 7.132977 7.018115 7.753787 2.771806 5.608973 41 H 3.369589 4.916218 4.714959 3.168511 4.485290 42 H 3.388214 7.145047 5.021611 6.929907 5.997163 43 H 2.136340 7.276699 3.854820 6.554891 4.528763 44 H 2.924355 5.171606 2.578004 3.562743 2.503880 45 H 4.146244 4.687112 3.738475 2.422263 3.218045 46 H 4.351548 7.400556 6.385497 2.614645 3.061403 47 H 4.461561 8.578667 6.747120 3.906405 2.502468 48 H 3.160437 7.620641 5.764267 3.682318 2.486575 36 37 38 39 40 36 H 0.000000 37 H 2.233212 0.000000 38 H 4.675215 2.456357 0.000000 39 H 6.326264 4.959295 4.305224 0.000000 40 H 4.795469 4.300594 4.958923 2.474335 0.000000 41 H 8.239441 8.925526 10.240278 7.484181 5.543851 42 H 11.014664 12.272179 13.991263 11.702689 9.571372 43 H 9.573954 11.124744 13.124502 11.591653 9.253747 44 H 5.558983 6.843069 8.829123 8.123237 5.893219 45 H 4.718014 5.524121 7.278899 6.450303 4.366515 46 H 5.868804 6.827912 8.387061 6.309553 3.989402 47 H 5.524162 6.965222 8.844668 7.517718 5.152963 48 H 6.772757 8.094747 9.885153 8.019043 5.647059 41 42 43 44 45 41 H 0.000000 42 H 4.291020 0.000000 43 H 4.955622 2.522973 0.000000 44 H 4.581890 6.155374 4.664120 0.000000 45 H 4.485850 7.193660 6.135617 1.771795 0.000000 46 H 3.531305 6.519673 6.190195 4.701927 4.353209 47 H 4.860042 6.878211 6.031620 4.823849 4.899770 48 H 3.440257 5.170666 4.676502 4.436666 4.767406 46 47 48 46 H 0.000000 47 H 1.773577 0.000000 48 H 1.771803 1.770056 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2414130 0.0700543 0.0648142 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.9446426627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000733 0.000372 -0.000577 Rot= 1.000000 -0.000004 0.000015 0.000020 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 405. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1111 595. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 405. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2358 103. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28382355 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000163768 -0.000322560 -0.000164662 2 9 -0.000110324 -0.000240558 -0.000001505 3 9 -0.000139417 -0.000028909 0.000028096 4 8 0.000343393 0.000795555 0.000160917 5 7 0.001142564 0.000779973 0.000324596 6 7 -0.000295688 -0.000531786 0.000125219 7 7 -0.001806325 -0.000642420 -0.000166223 8 7 0.000113101 0.000057572 0.000093798 9 7 0.034265262 -0.023811252 0.033162131 10 6 -0.001540847 -0.000315191 -0.000548217 11 6 0.002047503 0.001068030 0.000707642 12 6 0.000197873 -0.000021186 -0.000216792 13 6 0.000283075 0.000193453 -0.000000820 14 6 -0.000081868 -0.000219783 -0.000080097 15 6 -0.000278445 0.000045495 -0.000066431 16 6 0.000119873 0.000707926 0.000179532 17 6 -0.000044343 -0.000229132 -0.000053933 18 6 -0.000019947 -0.000124147 0.000058694 19 6 -0.033487291 0.023218876 -0.032403228 20 6 0.000357988 -0.000060711 0.000202215 21 6 -0.000150019 -0.000056437 -0.000615005 22 6 0.000975366 -0.000367963 -0.000298573 23 6 -0.001200555 0.000810105 -0.001115916 24 6 -0.000191847 -0.000134613 0.001013396 25 6 -0.000567001 0.000309970 0.000021070 26 6 -0.000895544 -0.000863216 -0.000491601 27 6 -0.000063221 -0.000234979 -0.000328744 28 6 -0.000090311 0.000090947 -0.000072526 29 6 0.000477875 -0.000071906 0.000024689 30 6 -0.000041662 0.000152892 0.000173384 31 6 0.000541622 0.000371931 0.000422558 32 1 -0.000139135 -0.000000308 0.000037662 33 1 0.000242167 -0.000217525 -0.000415361 34 1 -0.000318987 -0.000652781 0.000078524 35 1 0.000046215 0.000160579 0.000023839 36 1 0.000069894 0.000152961 0.000043946 37 1 0.000032724 0.000122165 -0.000018041 38 1 0.000013706 -0.000020750 0.000018824 39 1 0.000025740 -0.000000108 0.000011345 40 1 -0.000036032 0.000025963 -0.000007948 41 1 0.000118431 0.000239815 0.000066051 42 1 0.000025953 0.000004812 -0.000002556 43 1 -0.000036668 -0.000048782 -0.000005305 44 1 -0.000049580 -0.000034207 0.000083308 45 1 0.000177006 -0.000031209 -0.000033881 46 1 0.000041092 0.000034579 -0.000052166 47 1 0.000055869 -0.000060175 0.000095877 48 1 0.000034530 -0.000001002 0.000002216 ------------------------------------------------------------------- Cartesian Forces: Max 0.034265262 RMS 0.006224151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053298245 RMS 0.003316028 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00317680 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29460 -0.00003 0.00000 -0.00002 -0.00002 3.29457 R2 3.23645 0.00007 0.00000 0.00007 0.00007 3.23652 R3 2.57144 0.00001 0.00000 0.00001 0.00001 2.57146 R4 2.54563 -0.00012 0.00000 -0.00011 -0.00011 2.54552 R5 2.66302 -0.00002 0.00000 -0.00002 -0.00002 2.66300 R6 1.83782 0.00039 0.00000 0.00037 0.00037 1.83818 R7 2.56908 -0.00119 0.00000 -0.00112 -0.00112 2.56796 R8 2.55072 -0.00002 0.00000 -0.00002 -0.00002 2.55070 R9 2.73181 -0.00018 0.00000 -0.00017 -0.00017 2.73163 R10 2.50734 -0.00044 0.00000 -0.00042 -0.00042 2.50692 R11 2.56924 -0.00026 0.00000 -0.00025 -0.00025 2.56899 R12 2.50349 -0.00260 0.00000 -0.00244 -0.00244 2.50105 R13 2.46968 0.00013 0.00000 0.00012 0.00012 2.46980 R14 2.60575 0.00001 0.00000 0.00000 0.00000 2.60575 R15 2.16803 0.05330 0.00000 0.05000 0.05000 2.21803 R16 2.04371 -0.00013 0.00000 -0.00012 -0.00012 2.04359 R17 2.04488 -0.00010 0.00000 -0.00010 -0.00010 2.04478 R18 2.92919 -0.00002 0.00000 -0.00002 -0.00002 2.92917 R19 2.06391 0.00002 0.00000 0.00002 0.00002 2.06393 R20 2.06513 -0.00001 0.00000 -0.00001 -0.00001 2.06512 R21 2.95718 -0.00005 0.00000 -0.00004 -0.00004 2.95713 R22 2.87132 -0.00005 0.00000 -0.00005 -0.00005 2.87128 R23 2.88675 -0.00000 0.00000 -0.00000 -0.00000 2.88675 R24 2.83411 0.00004 0.00000 0.00003 0.00003 2.83414 R25 2.06797 0.00005 0.00000 0.00005 0.00005 2.06802 R26 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R27 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.59915 -0.00000 0.00000 -0.00000 -0.00000 2.59915 R30 2.04181 -0.00001 0.00000 -0.00001 -0.00001 2.04180 R31 2.76634 -0.00002 0.00000 -0.00002 -0.00002 2.76632 R32 2.69028 0.00123 0.00000 0.00116 0.00116 2.69143 R33 2.65409 -0.00051 0.00000 -0.00048 -0.00048 2.65361 R34 2.65308 -0.00058 0.00000 -0.00055 -0.00055 2.65254 R35 2.61399 0.00032 0.00000 0.00030 0.00030 2.61429 R36 2.05145 0.00001 0.00000 0.00001 0.00001 2.05146 R37 2.65506 -0.00085 0.00000 -0.00080 -0.00080 2.65427 R38 2.04984 0.00002 0.00000 0.00002 0.00002 2.04986 R39 2.65237 -0.00081 0.00000 -0.00076 -0.00076 2.65161 R40 2.61677 0.00030 0.00000 0.00028 0.00028 2.61705 R41 2.05006 0.00002 0.00000 0.00002 0.00002 2.05008 R42 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R43 2.63737 0.00017 0.00000 0.00016 0.00016 2.63753 R44 2.63769 -0.00044 0.00000 -0.00042 -0.00042 2.63728 R45 2.62061 -0.00011 0.00000 -0.00011 -0.00011 2.62050 R46 2.04578 -0.00003 0.00000 -0.00003 -0.00003 2.04575 R47 2.62115 -0.00031 0.00000 -0.00029 -0.00029 2.62086 R48 2.62763 0.00026 0.00000 0.00024 0.00024 2.62787 R49 2.04796 0.00001 0.00000 0.00001 0.00001 2.04796 R50 2.61754 0.00002 0.00000 0.00002 0.00002 2.61756 R51 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 A1 1.55963 -0.00001 0.00000 -0.00001 -0.00001 1.55963 A2 1.85886 0.00002 0.00000 0.00002 0.00002 1.85888 A3 1.91457 0.00055 0.00000 0.00052 0.00052 1.91509 A4 2.12154 -0.00041 0.00000 -0.00038 -0.00038 2.12116 A5 2.24304 -0.00016 0.00000 -0.00015 -0.00015 2.24289 A6 1.77659 -0.00119 0.00000 -0.00112 -0.00112 1.77547 A7 1.77966 -0.00043 0.00000 -0.00040 -0.00040 1.77925 A8 1.95376 0.00002 0.00000 0.00002 0.00002 1.95378 A9 2.02201 0.00085 0.00000 0.00079 0.00079 2.02281 A10 2.11421 -0.00045 0.00000 -0.00042 -0.00042 2.11380 A11 2.14693 -0.00040 0.00000 -0.00037 -0.00037 2.14656 A12 1.93189 0.00023 0.00000 0.00022 0.00022 1.93210 A13 2.13677 0.00001 0.00000 0.00001 0.00001 2.13678 A14 2.21406 -0.00023 0.00000 -0.00021 -0.00021 2.21384 A15 1.96595 -0.00001 0.00000 -0.00001 -0.00001 1.96593 A16 1.88048 -0.00004 0.00000 -0.00003 -0.00003 1.88045 A17 1.88291 0.00003 0.00000 0.00003 0.00003 1.88293 A18 1.92962 0.00001 0.00000 0.00001 0.00001 1.92963 A19 1.91146 -0.00001 0.00000 -0.00001 -0.00001 1.91145 A20 1.89135 0.00002 0.00000 0.00002 0.00002 1.89137 A21 1.91906 -0.00001 0.00000 -0.00001 -0.00001 1.91905 A22 1.92267 0.00003 0.00000 0.00003 0.00003 1.92270 A23 1.86355 0.00003 0.00000 0.00003 0.00003 1.86358 A24 1.90768 -0.00003 0.00000 -0.00003 -0.00003 1.90766 A25 1.92137 -0.00002 0.00000 -0.00002 -0.00002 1.92135 A26 1.92925 -0.00000 0.00000 -0.00000 -0.00000 1.92925 A27 1.93711 0.00000 0.00000 0.00000 0.00000 1.93711 A28 1.92209 0.00002 0.00000 0.00002 0.00002 1.92210 A29 1.88251 0.00001 0.00000 0.00001 0.00001 1.88251 A30 1.92662 -0.00002 0.00000 -0.00002 -0.00002 1.92660 A31 1.90580 -0.00000 0.00000 -0.00000 -0.00000 1.90580 A32 1.88845 0.00000 0.00000 0.00000 0.00000 1.88845 A33 1.92576 -0.00002 0.00000 -0.00002 -0.00002 1.92574 A34 1.93212 0.00001 0.00000 0.00001 0.00001 1.93213 A35 1.93104 0.00001 0.00000 0.00001 0.00001 1.93104 A36 1.89478 -0.00001 0.00000 -0.00001 -0.00001 1.89477 A37 1.89095 -0.00003 0.00000 -0.00003 -0.00003 1.89092 A38 1.88803 0.00005 0.00000 0.00004 0.00004 1.88807 A39 1.98743 -0.00001 0.00000 -0.00001 -0.00001 1.98742 A40 2.13940 0.00004 0.00000 0.00003 0.00003 2.13943 A41 2.15606 -0.00002 0.00000 -0.00001 -0.00001 2.15604 A42 1.93172 0.00004 0.00000 0.00003 0.00003 1.93175 A43 2.10261 -0.00002 0.00000 -0.00001 -0.00001 2.10260 A44 2.24855 -0.00002 0.00000 -0.00002 -0.00002 2.24853 A45 1.99220 -0.00003 0.00000 -0.00003 -0.00003 1.99217 A46 2.08776 0.00000 0.00000 0.00000 0.00000 2.08776 A47 2.20321 0.00003 0.00000 0.00003 0.00003 2.20324 A48 2.11615 0.00009 0.00000 0.00008 0.00008 2.11623 A49 2.09632 0.00005 0.00000 0.00005 0.00005 2.09637 A50 2.07071 -0.00014 0.00000 -0.00013 -0.00013 2.07058 A51 2.11131 -0.00001 0.00000 -0.00001 -0.00001 2.11130 A52 2.09660 -0.00004 0.00000 -0.00004 -0.00004 2.09656 A53 2.07524 0.00006 0.00000 0.00005 0.00005 2.07529 A54 2.09247 0.00012 0.00000 0.00012 0.00012 2.09259 A55 2.10079 -0.00004 0.00000 -0.00004 -0.00004 2.10075 A56 2.08991 -0.00008 0.00000 -0.00008 -0.00008 2.08983 A57 2.09632 0.00006 0.00000 0.00005 0.00005 2.09637 A58 2.09839 0.00004 0.00000 0.00004 0.00004 2.09843 A59 2.08848 -0.00010 0.00000 -0.00009 -0.00009 2.08839 A60 2.09302 0.00014 0.00000 0.00013 0.00013 2.09315 A61 2.08963 -0.00009 0.00000 -0.00008 -0.00008 2.08955 A62 2.10053 -0.00005 0.00000 -0.00005 -0.00005 2.10049 A63 2.11037 -0.00002 0.00000 -0.00001 -0.00001 2.11036 A64 2.07934 -0.00004 0.00000 -0.00004 -0.00004 2.07930 A65 2.09346 0.00005 0.00000 0.00005 0.00005 2.09351 A66 2.10444 0.00015 0.00000 0.00014 0.00014 2.10458 A67 2.13645 -0.00019 0.00000 -0.00018 -0.00018 2.13627 A68 2.04223 0.00004 0.00000 0.00004 0.00004 2.04227 A69 2.09245 0.00003 0.00000 0.00003 0.00003 2.09248 A70 2.08942 -0.00000 0.00000 -0.00000 -0.00000 2.08942 A71 2.10131 -0.00003 0.00000 -0.00003 -0.00003 2.10128 A72 2.06990 0.00002 0.00000 0.00002 0.00002 2.06992 A73 2.07483 -0.00001 0.00000 -0.00001 -0.00001 2.07482 A74 2.13845 -0.00002 0.00000 -0.00002 -0.00002 2.13844 A75 2.06242 -0.00003 0.00000 -0.00003 -0.00003 2.06239 A76 2.10017 -0.00001 0.00000 -0.00001 -0.00001 2.10016 A77 2.12058 0.00004 0.00000 0.00004 0.00004 2.12062 A78 2.08033 0.00001 0.00000 0.00001 0.00001 2.08034 A79 2.12041 0.00001 0.00000 0.00001 0.00001 2.12041 A80 2.08243 -0.00002 0.00000 -0.00002 -0.00002 2.08241 A81 2.07920 -0.00009 0.00000 -0.00008 -0.00008 2.07912 A82 2.05321 0.00013 0.00000 0.00012 0.00012 2.05334 A83 2.15044 -0.00004 0.00000 -0.00004 -0.00004 2.15041 A84 3.14080 0.00002 0.00000 0.00002 0.00002 3.14082 A85 3.14259 -0.00002 0.00000 -0.00002 -0.00002 3.14257 D1 -0.00341 0.00005 0.00000 0.00005 0.00005 -0.00336 D2 -3.11956 -0.00020 0.00000 -0.00019 -0.00019 -3.11975 D3 0.00617 -0.00006 0.00000 -0.00006 -0.00006 0.00611 D4 -3.11128 -0.00008 0.00000 -0.00007 -0.00007 -3.11135 D5 1.18218 0.00036 0.00000 0.00034 0.00034 1.18252 D6 -0.92138 0.00038 0.00000 0.00036 0.00036 -0.92102 D7 -3.01693 0.00035 0.00000 0.00032 0.00032 -3.01660 D8 0.00877 -0.00004 0.00000 -0.00004 -0.00004 0.00873 D9 3.06168 -0.00020 0.00000 -0.00018 -0.00018 3.06150 D10 -0.01136 0.00005 0.00000 0.00005 0.00005 -0.01132 D11 -3.12202 -0.00033 0.00000 -0.00031 -0.00031 -3.12233 D12 -3.05635 0.00023 0.00000 0.00021 0.00021 -3.05614 D13 0.11618 -0.00016 0.00000 -0.00015 -0.00015 0.11604 D14 -1.39420 0.00004 0.00000 0.00004 0.00004 -1.39417 D15 2.75609 0.00006 0.00000 0.00006 0.00006 2.75615 D16 0.71756 0.00004 0.00000 0.00004 0.00004 0.71759 D17 1.64062 -0.00011 0.00000 -0.00011 -0.00011 1.64051 D18 -0.49227 -0.00009 0.00000 -0.00009 -0.00009 -0.49236 D19 -2.53081 -0.00011 0.00000 -0.00011 -0.00011 -2.53092 D20 -0.00375 0.00001 0.00000 0.00001 0.00001 -0.00374 D21 3.13060 -0.00004 0.00000 -0.00003 -0.00003 3.13057 D22 -0.00270 0.00002 0.00000 0.00002 0.00002 -0.00269 D23 -3.13691 0.00007 0.00000 0.00006 0.00006 -3.13685 D24 0.00829 -0.00005 0.00000 -0.00004 -0.00004 0.00825 D25 3.11725 0.00036 0.00000 0.00034 0.00034 3.11759 D26 -0.00038 -0.00002 0.00000 -0.00002 -0.00002 -0.00041 D27 3.11549 0.00023 0.00000 0.00022 0.00022 3.11571 D28 0.00535 -0.00003 0.00000 -0.00003 -0.00003 0.00532 D29 -3.14104 -0.00007 0.00000 -0.00006 -0.00006 -3.14111 D30 1.15318 0.00012 0.00000 0.00012 0.00012 1.15329 D31 -3.01743 0.00014 0.00000 0.00013 0.00013 -3.01730 D32 -0.89524 0.00010 0.00000 0.00010 0.00010 -0.89514 D33 -3.02507 0.00007 0.00000 0.00007 0.00007 -3.02500 D34 -0.91249 0.00009 0.00000 0.00008 0.00008 -0.91241 D35 1.20969 0.00006 0.00000 0.00005 0.00005 1.20975 D36 -0.94219 0.00010 0.00000 0.00010 0.00010 -0.94209 D37 1.17039 0.00012 0.00000 0.00011 0.00011 1.17050 D38 -2.99061 0.00008 0.00000 0.00008 0.00008 -2.99053 D39 -0.97768 -0.00004 0.00000 -0.00004 -0.00004 -0.97772 D40 1.16117 -0.00006 0.00000 -0.00006 -0.00006 1.16111 D41 -3.06467 -0.00004 0.00000 -0.00004 -0.00004 -3.06471 D42 -3.08806 -0.00003 0.00000 -0.00002 -0.00002 -3.08809 D43 -0.94922 -0.00005 0.00000 -0.00004 -0.00004 -0.94926 D44 1.10813 -0.00003 0.00000 -0.00003 -0.00003 1.10810 D45 1.07770 0.00002 0.00000 0.00002 0.00002 1.07772 D46 -3.06664 -0.00000 0.00000 -0.00000 -0.00000 -3.06664 D47 -1.00929 0.00001 0.00000 0.00001 0.00001 -1.00928 D48 -0.00208 -0.00002 0.00000 -0.00002 -0.00002 -0.00210 D49 -3.13081 0.00026 0.00000 0.00024 0.00024 -3.13057 D50 2.08051 -0.00003 0.00000 -0.00003 -0.00003 2.08048 D51 -1.04823 0.00025 0.00000 0.00023 0.00023 -1.04799 D52 -2.09339 -0.00008 0.00000 -0.00008 -0.00008 -2.09347 D53 1.06107 0.00020 0.00000 0.00019 0.00019 1.06125 D54 1.04486 -0.00004 0.00000 -0.00004 -0.00004 1.04481 D55 -3.14044 -0.00007 0.00000 -0.00006 -0.00006 -3.14050 D56 -1.04755 0.00000 0.00000 0.00000 0.00000 -1.04755 D57 -1.09136 -0.00005 0.00000 -0.00005 -0.00005 -1.09140 D58 1.00653 -0.00007 0.00000 -0.00007 -0.00007 1.00646 D59 3.09942 -0.00000 0.00000 -0.00000 -0.00000 3.09942 D60 3.11787 -0.00004 0.00000 -0.00003 -0.00003 3.11783 D61 -1.06743 -0.00006 0.00000 -0.00006 -0.00006 -1.06749 D62 1.02546 0.00001 0.00000 0.00001 0.00001 1.02547 D63 2.20764 0.00028 0.00000 0.00026 0.00026 2.20790 D64 -0.90604 0.00000 0.00000 0.00000 0.00000 -0.90604 D65 -1.93054 0.00028 0.00000 0.00026 0.00026 -1.93028 D66 1.23896 -0.00000 0.00000 -0.00000 -0.00000 1.23896 D67 0.15396 0.00026 0.00000 0.00025 0.00025 0.15421 D68 -2.95972 -0.00002 0.00000 -0.00002 -0.00002 -2.95974 D69 -0.00783 0.00006 0.00000 0.00006 0.00006 -0.00777 D70 3.13893 0.00011 0.00000 0.00010 0.00010 3.13903 D71 3.10704 0.00008 0.00000 0.00008 0.00008 3.10712 D72 -0.02938 0.00012 0.00000 0.00012 0.00012 -0.02926 D73 3.00467 0.00006 0.00000 0.00005 0.00005 3.00472 D74 -0.13362 -0.00002 0.00000 -0.00002 -0.00002 -0.13364 D75 -0.14235 0.00001 0.00000 0.00001 0.00001 -0.14234 D76 3.00254 -0.00007 0.00000 -0.00006 -0.00006 3.00248 D77 3.14129 -0.00008 0.00000 -0.00008 -0.00008 3.14121 D78 -0.00943 -0.00012 0.00000 -0.00011 -0.00011 -0.00955 D79 -0.00356 -0.00001 0.00000 -0.00001 -0.00001 -0.00357 D80 3.12890 -0.00004 0.00000 -0.00004 -0.00004 3.12886 D81 3.13966 0.00010 0.00000 0.00009 0.00009 3.13975 D82 -0.00686 0.00006 0.00000 0.00006 0.00006 -0.00680 D83 0.00129 0.00002 0.00000 0.00002 0.00002 0.00131 D84 3.13795 -0.00001 0.00000 -0.00001 -0.00001 3.13794 D85 0.00378 -0.00002 0.00000 -0.00002 -0.00002 0.00376 D86 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D87 -3.12879 0.00001 0.00000 0.00001 0.00001 -3.12878 D88 0.00654 0.00004 0.00000 0.00004 0.00004 0.00657 D89 3.13857 0.00004 0.00000 0.00004 0.00004 3.13861 D90 -0.00170 0.00004 0.00000 0.00003 0.00003 -0.00166 D91 0.00321 0.00001 0.00000 0.00001 0.00001 0.00322 D92 -3.13706 0.00001 0.00000 0.00001 0.00001 -3.13705 D93 -3.14081 -0.00002 0.00000 -0.00002 -0.00002 -3.14083 D94 0.00253 -0.00001 0.00000 -0.00001 -0.00001 0.00252 D95 -0.00054 -0.00002 0.00000 -0.00002 -0.00002 -0.00056 D96 -3.14039 -0.00001 0.00000 -0.00001 -0.00001 -3.14040 D97 0.00072 -0.00001 0.00000 -0.00001 -0.00001 0.00071 D98 -3.13590 0.00003 0.00000 0.00002 0.00002 -3.13588 D99 3.14056 -0.00002 0.00000 -0.00002 -0.00002 3.14054 D100 0.00394 0.00002 0.00000 0.00002 0.00002 0.00395 D101 -3.13479 0.00026 0.00000 0.00025 0.00025 -3.13454 D102 0.01050 0.00009 0.00000 0.00008 0.00008 0.01058 D103 -0.00538 -0.00001 0.00000 -0.00001 -0.00001 -0.00538 D104 3.13991 -0.00018 0.00000 -0.00017 -0.00017 3.13974 D105 0.02355 -0.00036 0.00000 -0.00034 -0.00034 0.02321 D106 3.13699 -0.00029 0.00000 -0.00027 -0.00027 3.13672 D107 -3.10562 -0.00009 0.00000 -0.00009 -0.00009 -3.10570 D108 0.00782 -0.00002 0.00000 -0.00002 -0.00002 0.00781 D109 3.14109 0.00000 0.00000 0.00000 0.00000 3.14110 D110 -0.00236 0.00004 0.00000 0.00004 0.00004 -0.00232 D111 -0.00422 0.00018 0.00000 0.00017 0.00017 -0.00405 D112 3.13551 0.00022 0.00000 0.00020 0.00020 3.13572 D113 -3.13554 -0.00002 0.00000 -0.00002 -0.00002 -3.13555 D114 -0.00044 0.00002 0.00000 0.00002 0.00002 -0.00042 D115 0.00793 -0.00006 0.00000 -0.00006 -0.00006 0.00787 D116 -3.14017 -0.00002 0.00000 -0.00002 -0.00002 -3.14019 D117 -0.00550 0.00004 0.00000 0.00004 0.00004 -0.00547 D118 3.12917 0.00007 0.00000 0.00007 0.00007 3.12924 D119 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D120 -0.00584 0.00003 0.00000 0.00003 0.00003 -0.00581 D121 3.11147 0.00007 0.00000 0.00007 0.00007 3.11154 D122 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D123 -0.02335 0.00004 0.00000 0.00003 0.00003 -0.02332 D124 -3.13719 -0.00003 0.00000 -0.00003 -0.00003 -3.13722 Item Value Threshold Converged? Maximum Force 0.053298 0.000002 NO RMS Force 0.003316 0.000001 NO Maximum Displacement 0.031477 0.000006 NO RMS Displacement 0.003177 0.000004 NO Predicted change in Energy=-1.162681D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.865701 8.176434 6.736587 2 9 0 -1.879038 10.879378 2.960645 3 9 0 2.392628 9.434066 -0.060596 4 8 0 1.176885 8.342923 4.441890 5 7 0 1.092966 11.258174 4.980544 6 7 0 2.344449 11.010937 5.448822 7 7 0 2.311339 12.914413 4.200187 8 7 0 -0.469985 7.282181 6.507134 9 7 0 3.555137 3.969798 12.087253 10 6 0 3.025509 12.035183 4.951869 11 6 0 1.098922 12.384979 4.237468 12 6 0 0.007491 10.328377 5.196751 13 6 0 0.036513 9.136530 4.206135 14 6 0 -1.261975 8.282103 4.386774 15 6 0 -1.238499 7.052705 3.480355 16 6 0 -1.413835 7.870890 5.821046 17 6 0 -2.130505 7.457187 8.106073 18 6 0 -0.853684 7.040712 7.809380 19 6 0 2.800983 4.494547 11.356816 20 6 0 0.078673 6.386352 8.728861 21 6 0 -0.209830 6.269651 10.098172 22 6 0 0.675351 5.649675 10.961855 23 6 0 1.884680 5.130493 10.471131 24 6 0 2.185178 5.243280 9.105161 25 6 0 1.290069 5.863668 8.249706 26 6 0 0.144676 9.646702 2.779026 27 6 0 1.237816 9.302048 1.982602 28 6 0 1.326154 9.782599 0.684822 29 6 0 0.358729 10.604824 0.126675 30 6 0 -0.732275 10.961326 0.911794 31 6 0 -0.816840 10.482047 2.208634 32 1 0 4.082458 12.151635 5.148761 33 1 0 0.203141 12.782028 3.778383 34 1 0 1.048583 7.926110 5.311373 35 1 0 -2.117085 8.910313 4.118932 36 1 0 -2.676225 7.360777 9.033609 37 1 0 -1.134317 6.675825 10.496725 38 1 0 0.443597 5.566979 12.018314 39 1 0 3.118416 4.841672 8.724785 40 1 0 1.519593 5.946314 7.192911 41 1 0 2.010642 8.657610 2.381835 42 1 0 0.463060 10.959053 -0.892206 43 1 0 -1.513909 11.610374 0.533846 44 1 0 -0.929024 10.882441 5.102860 45 1 0 0.085054 9.954159 6.220563 46 1 0 -0.377216 6.423799 3.715965 47 1 0 -2.147199 6.460428 3.609341 48 1 0 -1.170905 7.349312 2.430389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.747330 0.000000 3 F 8.685238 5.428071 0.000000 4 O 4.651436 4.238674 4.789676 0.000000 5 N 5.315247 3.613349 5.516302 2.965784 0.000000 6 N 6.069466 4.903690 5.730840 3.081463 1.358904 7 N 7.462138 4.820487 5.502153 4.716346 2.199208 8 N 2.567449 5.244315 7.480658 2.846505 4.536718 9 N 9.356954 12.671524 13.370859 9.123151 10.473204 10 C 7.265089 5.418066 5.682530 4.160561 2.083096 11 C 6.298863 3.572864 5.371677 4.047972 1.349773 12 C 3.906045 2.977040 5.841949 2.424732 1.445518 13 C 3.968351 2.873691 4.883114 1.409199 2.493426 14 C 2.846879 3.026624 5.870455 2.440241 3.841264 15 C 3.809672 3.914564 5.603062 2.902291 5.037089 16 C 1.743412 4.177237 7.178189 2.972662 4.296997 17 C 1.712695 6.184663 9.542602 5.014937 5.882788 18 C 2.547344 6.268727 8.843258 4.142337 5.438634 19 C 8.186215 11.539685 12.446802 8.078607 9.450968 20 C 3.980313 7.569163 9.586318 4.838633 6.230033 21 C 4.689321 8.659107 10.953852 6.181826 7.264486 22 C 6.064360 9.894143 11.779859 7.072134 8.210100 23 C 6.766883 10.179521 11.388416 6.868219 8.265702 24 C 6.302771 9.275695 10.080516 5.689511 7.374573 25 C 4.990877 7.948255 9.111778 4.545215 6.310861 26 C 5.185205 2.376530 3.627940 2.351683 2.888387 27 C 6.380144 3.627577 2.350675 2.640404 3.582607 28 C 7.534936 4.081121 1.347030 4.026227 4.548068 29 C 7.744996 3.621376 2.354249 4.940309 4.952375 30 C 6.799657 2.349376 3.611521 4.791921 4.469268 31 C 5.478689 1.360756 4.067967 3.679432 3.454449 32 H 8.160902 6.476567 6.113763 4.842345 3.124681 33 H 6.275369 2.936706 5.544408 4.592829 2.135208 34 H 4.173191 4.776890 5.739201 0.972725 3.348741 35 H 2.819773 2.296848 6.170922 3.358046 4.069306 36 H 2.444895 7.063777 10.615854 6.074121 6.769330 37 H 4.403199 8.661233 11.467530 6.691928 7.509125 38 H 6.757023 10.754422 12.831724 8.102209 9.074226 39 H 7.133248 9.729016 9.939807 5.862720 7.700213 40 H 4.940898 7.334705 8.095676 3.664602 5.769960 41 H 6.555464 4.516734 2.591190 2.244550 3.789242 42 H 8.776223 4.509571 2.596227 5.983833 5.914005 43 H 7.217567 2.560669 4.511176 5.761025 5.166524 44 H 3.707054 2.343421 6.308125 3.364652 2.060238 45 H 3.483323 3.916727 6.711807 2.636637 2.062520 46 H 4.288175 4.762159 5.567419 2.573954 5.208817 47 H 3.638762 4.474353 6.551411 3.909791 5.949558 48 H 4.701043 3.639229 4.821822 3.247387 5.187254 6 7 8 9 10 6 N 0.000000 7 N 2.276709 0.000000 8 N 4.790062 6.691772 0.000000 9 N 9.752547 11.989953 7.636178 0.000000 10 C 1.326606 1.359452 6.101504 10.781681 0.000000 11 C 2.215108 1.323497 5.800983 11.767216 2.084338 12 C 2.447612 3.603947 3.350283 10.024786 3.475857 13 C 3.222459 4.409906 2.998290 10.059217 4.229941 14 C 4.645512 5.853348 2.474473 10.054746 5.726033 15 C 5.690341 6.890510 3.131240 10.322885 6.721027 16 C 4.911532 6.476205 1.306961 8.898008 6.148543 17 C 6.302011 8.047809 2.311830 7.767767 7.582317 18 C 5.618094 7.585776 1.378904 6.867926 6.939614 19 C 8.807733 11.061248 6.479934 1.173733 9.896208 20 C 6.105669 8.252834 2.457561 5.404103 7.406673 21 C 7.114816 9.235550 3.740114 4.839498 8.378139 22 C 7.869089 10.058480 4.880718 3.518760 9.078430 23 C 7.746910 10.004808 5.087974 2.597978 8.912827 24 C 6.830817 9.106095 4.237541 3.520145 8.005369 25 C 5.954079 8.194791 2.854212 4.841905 7.209374 26 C 3.718595 4.170379 4.457304 11.423729 4.327272 27 C 4.019903 4.372564 5.240977 11.657909 4.413889 28 C 5.024085 4.810056 6.586161 12.991245 5.115626 29 C 5.695020 5.073498 7.241338 14.046210 5.695624 30 C 5.482090 4.887910 6.701696 13.861971 5.621060 31 C 4.557663 4.434883 5.369968 12.613908 4.970031 32 H 2.100453 2.149066 6.803051 10.740726 1.081420 33 H 3.242272 2.154053 6.176367 12.566965 3.146523 34 H 3.348779 5.264261 2.037288 8.236976 4.574052 35 H 5.107496 5.970791 3.326749 10.957961 6.074937 36 H 7.168091 8.892729 3.355107 7.723558 8.427362 37 H 7.508418 9.509937 4.089724 5.642990 8.761980 38 H 8.741176 10.890196 5.843771 3.498202 9.921622 39 H 7.027859 9.289376 4.873467 3.501012 8.123430 40 H 5.419654 7.624806 2.492640 5.657264 6.660659 41 H 3.880204 4.638663 5.006337 10.888351 4.363832 42 H 6.614450 5.759517 8.315059 15.062436 6.471276 43 H 6.277200 5.456656 7.450047 14.749740 6.348677 44 H 3.294211 3.929845 3.891603 10.801577 4.121886 45 H 2.610983 4.219167 2.744023 9.070397 3.819230 46 H 5.608217 7.042078 2.921652 9.568907 6.677846 47 H 6.653250 7.866485 3.447539 10.516409 7.722511 48 H 5.905604 6.799159 4.137106 11.269943 6.776809 11 12 13 14 15 11 C 0.000000 12 C 2.518145 0.000000 13 C 3.417911 1.550052 0.000000 14 C 4.736002 2.540639 1.564847 0.000000 15 C 5.871107 3.902375 2.548478 1.527601 0.000000 16 C 5.403579 2.906743 2.512626 1.499765 2.485760 17 C 7.048293 4.612907 4.767145 3.907430 4.728271 18 C 6.718066 4.286746 4.262426 3.663602 4.346111 19 C 10.762947 8.932164 8.962283 8.912614 9.214131 20 C 7.562872 5.293432 5.293421 4.923914 5.452136 21 C 8.570759 6.367449 6.557117 6.146303 6.742910 22 C 9.526862 7.454711 7.629287 7.342656 7.848832 23 C 9.597058 7.639432 7.662521 7.540124 7.894307 24 C 8.710812 6.773197 6.616238 6.586386 6.828911 25 C 7.659118 5.558702 5.351027 5.223409 5.527583 26 C 3.245890 2.515730 1.519413 2.534887 3.022227 27 C 3.822065 3.591352 2.532712 3.615147 3.665372 28 C 4.409684 4.732256 3.805289 4.759658 4.673839 29 C 4.540425 5.089741 4.347609 5.115678 5.139636 30 C 4.054649 4.394171 3.843644 4.419763 4.704369 31 C 3.377493 3.103543 2.555120 3.127650 3.681774 32 H 3.128321 4.464519 5.133135 6.642053 7.556140 33 H 1.082049 2.840855 3.674289 4.771377 5.915429 34 H 4.586645 2.620667 1.926383 2.514019 3.057157 35 H 4.736037 2.772439 2.167201 1.094349 2.151836 36 H 7.905523 5.543505 5.815216 4.943887 5.744614 37 H 8.761283 6.537169 6.855467 6.318854 7.027256 38 H 10.366105 8.330356 8.598695 8.277758 8.827999 39 H 9.006433 7.226950 6.954288 7.059938 7.167665 40 H 7.097043 5.047136 4.614958 4.589927 4.755444 41 H 4.262381 3.837685 2.730315 3.856269 3.786738 42 H 5.362010 6.138460 5.431079 6.165180 6.105256 43 H 4.598229 5.069601 4.691420 5.097638 5.434161 44 H 2.668162 1.092183 2.187368 2.717608 4.170752 45 H 3.296889 1.092815 2.174578 2.823657 4.204636 46 H 6.163328 4.193621 2.787535 2.164735 1.092173 47 H 6.784700 4.703572 3.505180 2.169452 1.092321 48 H 5.811677 4.232754 2.793794 2.169294 1.093149 16 17 18 19 20 16 C 0.000000 17 C 2.430249 0.000000 18 C 2.226305 1.375409 0.000000 19 C 7.733636 6.607884 5.694194 0.000000 20 C 3.589822 2.532789 1.463872 4.230371 0.000000 21 C 4.723071 3.011261 2.499531 3.714858 1.404231 22 C 5.977157 4.392655 3.769752 2.451250 2.425898 23 C 6.325604 5.208523 4.269952 1.424246 2.806127 24 C 5.535579 4.952240 3.760917 2.451483 2.426021 25 C 4.151918 3.776276 2.484955 3.716380 1.403663 26 C 3.851799 6.192565 5.752597 10.352736 6.784894 27 C 4.879870 7.228139 6.590854 10.650420 7.440223 28 C 6.127232 8.510640 7.939078 12.001252 8.820276 29 C 6.560659 8.931668 8.555513 13.015995 9.584964 30 C 5.840897 8.123526 7.934900 12.782864 9.093655 31 C 4.497118 6.756869 6.573621 11.516424 7.751775 32 H 6.998999 8.329732 7.587221 9.940479 7.879461 33 H 5.559350 7.247671 7.094260 11.526655 8.088721 34 H 2.515218 4.258737 3.262299 7.168955 3.871797 35 H 2.114747 4.243707 4.325621 9.801700 5.695891 36 H 3.489183 1.080476 2.218745 6.603966 2.937999 37 H 4.834075 2.705205 2.726485 4.580864 2.163442 38 H 6.867619 5.050200 4.644347 2.673006 3.409552 39 H 6.176500 5.897024 4.631557 2.673733 3.409705 40 H 3.767095 4.054604 2.685179 4.592133 2.151517 41 H 4.916721 7.166380 6.346414 9.925019 7.012550 42 H 7.624123 9.997933 9.633526 14.046147 10.659376 43 H 6.476746 8.658393 8.616907 13.652470 9.848096 44 H 3.133731 4.711179 4.699979 9.686593 5.863288 45 H 2.597362 3.833891 3.448730 7.972749 4.361290 46 H 2.756813 4.838901 4.166972 8.497386 5.033723 47 H 2.723760 4.605910 4.432859 9.400668 5.582963 48 H 3.439131 5.757244 5.397167 10.178736 6.493034 21 22 23 24 25 21 C 0.000000 22 C 1.383425 0.000000 23 C 2.413245 1.404577 0.000000 24 C 2.788472 2.427355 1.403173 0.000000 25 C 2.414818 2.789162 2.413677 1.384884 0.000000 26 C 8.068461 9.122310 9.088027 7.973315 6.749194 27 C 8.783712 9.709953 9.480265 8.252390 7.148551 28 C 10.164212 11.096036 10.850156 9.604449 8.519788 29 C 10.887963 11.918678 11.802737 10.615803 9.451433 30 C 10.328326 11.454203 11.499043 10.408594 9.160838 31 C 8.964238 10.109270 10.208144 9.166181 7.890694 32 H 8.804439 9.363542 9.080434 8.184017 7.546643 33 H 9.084126 10.133890 10.303710 9.441174 8.308902 34 H 5.219283 6.103230 5.927701 4.783540 3.598026 35 H 6.808967 8.078060 8.405450 7.537842 6.160685 36 H 2.899475 4.228364 5.276598 5.303032 4.311302 37 H 1.085586 2.131720 3.391615 3.873975 3.403872 38 H 2.146546 1.084737 2.158939 3.409450 3.873880 39 H 3.873311 3.409680 2.157602 1.084854 2.147796 40 H 3.396468 3.873716 3.397878 2.143352 1.084586 41 H 8.377034 9.189528 8.825708 7.542627 6.538903 42 H 11.967944 12.990509 12.849846 11.644015 10.498641 43 H 11.031785 12.209265 12.340538 11.300025 10.021049 44 H 6.837266 8.017710 8.355846 7.583983 6.325749 45 H 5.357090 6.430932 6.676357 5.909637 4.722457 46 H 6.386263 7.362751 7.240241 6.083003 4.862962 47 H 6.774565 7.917296 8.069011 7.103166 5.805508 48 H 7.802835 8.892882 8.883315 7.762168 6.490608 26 27 28 29 30 26 C 0.000000 27 C 1.395720 0.000000 28 C 2.408328 1.386710 0.000000 29 C 2.828211 2.431971 1.386900 0.000000 30 C 2.446187 2.789461 2.382864 1.390610 0.000000 31 C 1.395586 2.380147 2.720965 2.394074 1.385155 32 H 5.234163 5.122177 5.756413 6.440506 6.523065 33 H 3.291262 4.050388 4.452848 4.254338 3.522398 34 H 3.192220 3.606900 4.992851 5.876435 5.633851 35 H 2.730051 3.996589 4.940636 4.993910 4.050936 36 H 7.232064 8.294875 9.570083 9.953304 9.094326 37 H 8.368083 9.220323 10.582032 11.189466 10.507048 38 H 10.104353 10.737647 12.124290 12.915036 12.403082 39 H 8.202652 8.299918 9.605517 10.712482 10.645225 40 H 5.921626 6.203844 7.557098 8.542893 8.347077 41 H 2.148928 1.082565 2.148017 3.406788 3.871914 42 H 3.911723 3.407409 2.148486 1.083735 2.164081 43 H 3.412879 3.872887 3.380756 2.164184 1.084001 44 H 2.842550 4.114468 5.080801 5.147601 4.196423 45 H 3.455758 4.440093 5.675754 6.134634 5.464928 46 H 3.396665 3.727894 4.834339 5.559279 5.345895 47 H 4.011790 4.709503 5.626172 5.965288 5.434782 48 H 2.670263 3.132991 3.899127 4.271445 3.942737 31 32 33 34 35 31 C 0.000000 32 H 5.952729 0.000000 33 H 2.965533 4.162263 0.000000 34 H 4.431659 5.204411 5.161857 0.000000 35 H 2.794677 7.071141 4.526544 3.523070 0.000000 36 H 7.731747 9.150090 8.080725 5.296116 5.183411 37 H 9.125819 9.262827 9.176635 5.763345 6.828983 38 H 11.044294 10.187727 10.954964 7.135445 8.951827 39 H 9.474191 8.194686 9.798723 5.044735 8.073301 40 H 7.132658 7.018037 7.753647 2.771576 5.608927 41 H 3.369454 4.914927 4.714683 3.169044 4.485475 42 H 3.388346 7.142519 5.020478 6.930077 5.997165 43 H 2.136338 7.273907 3.853317 6.554763 4.528464 44 H 2.923943 5.169904 2.577687 3.562906 2.503775 45 H 4.145799 4.685819 3.738320 2.422395 3.218055 46 H 4.351401 7.399304 6.384966 2.614416 3.061417 47 H 4.461531 8.577195 6.746504 3.906170 2.502504 48 H 3.160470 7.619034 5.763636 3.682240 2.486596 36 37 38 39 40 36 H 0.000000 37 H 2.233237 0.000000 38 H 4.675411 2.456540 0.000000 39 H 6.326067 4.958793 4.304424 0.000000 40 H 4.795181 4.300071 4.958445 2.474491 0.000000 41 H 8.239817 8.925787 10.240574 7.484755 5.544250 42 H 11.014740 12.272139 13.991297 11.702982 9.571465 43 H 9.573714 11.124424 13.124308 11.591602 9.253478 44 H 5.559281 6.843357 8.829594 8.123484 5.893164 45 H 4.718423 5.524482 7.279411 6.450577 4.366485 46 H 5.868620 6.827549 8.386709 6.309584 3.989365 47 H 5.523874 6.964796 8.844281 7.517635 5.152829 48 H 6.772639 8.094486 9.884920 8.019099 5.647017 41 42 43 44 45 41 H 0.000000 42 H 4.290804 0.000000 43 H 4.955435 2.523143 0.000000 44 H 4.582083 6.155046 4.663460 0.000000 45 H 4.486063 7.193343 6.135020 1.771813 0.000000 46 H 3.531527 6.519957 6.190194 4.701857 4.353177 47 H 4.860249 6.878591 6.031722 4.823769 4.899754 48 H 3.440384 5.171045 4.676663 4.436622 4.767398 46 47 48 46 H 0.000000 47 H 1.773569 0.000000 48 H 1.771785 1.770083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2413312 0.0700021 0.0647631 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.2414577773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000372 -0.000258 0.000324 Rot= 1.000000 -0.000001 -0.000016 -0.000012 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2370 56. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2444 2210. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28486172 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 -0.000148162 -0.000346623 -0.000099356 2 9 -0.000121565 -0.000215634 -0.000030265 3 9 -0.000097748 -0.000044240 0.000005655 4 8 0.000329882 0.000698839 0.000312193 5 7 0.000388680 0.000469856 0.000345993 6 7 -0.000150262 -0.000332608 0.000029985 7 7 -0.000803435 -0.000284150 -0.000143322 8 7 0.000083288 0.000071633 0.000046121 9 7 -0.006695202 0.004679068 -0.006484366 10 6 -0.000633445 -0.000190635 -0.000395701 11 6 0.000875268 0.000726528 0.000608724 12 6 0.000110239 -0.000008338 -0.000230621 13 6 0.000287472 0.000186479 0.000021000 14 6 -0.000099728 -0.000217947 -0.000079713 15 6 -0.000277203 0.000034317 -0.000059033 16 6 0.000203103 0.000655046 0.000206171 17 6 -0.000094827 -0.000205202 -0.000059816 18 6 0.000022738 -0.000125187 0.000040252 19 6 0.006471397 -0.004573643 0.006272372 20 6 0.000130780 0.000082307 0.000025427 21 6 -0.000058672 -0.000185837 -0.000183242 22 6 0.000088706 0.000022931 0.000006536 23 6 0.000137394 -0.000118410 0.000172032 24 6 -0.000010218 -0.000034996 0.000029044 25 6 -0.000147263 0.000090832 0.000064004 26 6 -0.000737494 -0.000961442 -0.000458044 27 6 -0.000105063 -0.000242720 -0.000226030 28 6 -0.000040366 0.000046465 -0.000035974 29 6 0.000293012 0.000032904 0.000038668 30 6 0.000011827 0.000142025 0.000112253 31 6 0.000452186 0.000452133 0.000324771 32 1 -0.000069932 0.000019851 0.000042354 33 1 0.000156835 -0.000243354 -0.000407016 34 1 -0.000292223 -0.000563514 -0.000086317 35 1 0.000061335 0.000145699 0.000033842 36 1 0.000061814 0.000153768 0.000049214 37 1 0.000057449 0.000100957 0.000013475 38 1 0.000011300 -0.000013294 -0.000009403 39 1 0.000000262 0.000011510 0.000012354 40 1 -0.000003302 0.000007095 0.000006604 41 1 0.000122843 0.000226421 0.000075889 42 1 0.000016506 0.000009314 0.000001395 43 1 -0.000033774 -0.000046635 -0.000011025 44 1 -0.000055152 -0.000053154 0.000088591 45 1 0.000174713 -0.000033164 -0.000030690 46 1 0.000041107 0.000034083 -0.000052142 47 1 0.000054731 -0.000061397 0.000090911 48 1 0.000030170 0.000002064 0.000006246 ------------------------------------------------------------------- Cartesian Forces: Max 0.006695202 RMS 0.001235781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010430085 RMS 0.000660626 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 Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 ITU= 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00368773 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29457 0.00001 0.00000 0.00004 0.00004 3.29461 R2 3.23652 -0.00000 0.00000 -0.00002 -0.00002 3.23651 R3 2.57146 0.00001 0.00000 0.00007 0.00007 2.57152 R4 2.54552 -0.00007 0.00000 -0.00032 -0.00032 2.54519 R5 2.66300 -0.00001 0.00000 -0.00004 -0.00004 2.66296 R6 1.83818 0.00020 0.00000 0.00097 0.00097 1.83916 R7 2.56796 -0.00054 0.00000 -0.00259 -0.00259 2.56536 R8 2.55070 0.00005 0.00000 0.00024 0.00024 2.55095 R9 2.73163 -0.00008 0.00000 -0.00040 -0.00040 2.73123 R10 2.50692 -0.00013 0.00000 -0.00061 -0.00061 2.50631 R11 2.56899 -0.00010 0.00000 -0.00046 -0.00047 2.56853 R12 2.50105 -0.00117 0.00000 -0.00559 -0.00559 2.49545 R13 2.46980 0.00004 0.00000 0.00020 0.00020 2.46999 R14 2.60575 -0.00000 0.00000 -0.00002 -0.00002 2.60574 R15 2.21803 -0.01043 0.00000 -0.05000 -0.05000 2.16803 R16 2.04359 -0.00006 0.00000 -0.00028 -0.00028 2.04331 R17 2.04478 -0.00005 0.00000 -0.00022 -0.00022 2.04455 R18 2.92917 0.00000 0.00000 0.00001 0.00001 2.92918 R19 2.06393 0.00001 0.00000 0.00006 0.00006 2.06399 R20 2.06512 -0.00001 0.00000 -0.00002 -0.00002 2.06510 R21 2.95713 -0.00002 0.00000 -0.00011 -0.00011 2.95702 R22 2.87128 -0.00003 0.00000 -0.00013 -0.00013 2.87115 R23 2.88675 0.00000 0.00000 0.00001 0.00001 2.88675 R24 2.83414 0.00002 0.00000 0.00009 0.00009 2.83424 R25 2.06802 0.00003 0.00000 0.00013 0.00013 2.06815 R26 2.06391 0.00000 0.00000 0.00001 0.00001 2.06392 R27 2.06419 -0.00000 0.00000 -0.00001 -0.00001 2.06418 R28 2.06575 -0.00000 0.00000 -0.00001 -0.00001 2.06574 R29 2.59915 0.00001 0.00000 0.00007 0.00007 2.59921 R30 2.04180 -0.00000 0.00000 -0.00002 -0.00002 2.04179 R31 2.76632 -0.00010 0.00000 -0.00048 -0.00048 2.76584 R32 2.69143 -0.00032 0.00000 -0.00156 -0.00156 2.68988 R33 2.65361 -0.00014 0.00000 -0.00066 -0.00066 2.65295 R34 2.65254 -0.00018 0.00000 -0.00085 -0.00085 2.65168 R35 2.61429 0.00000 0.00000 0.00002 0.00002 2.61431 R36 2.05146 -0.00000 0.00000 -0.00002 -0.00002 2.05144 R37 2.65427 -0.00010 0.00000 -0.00046 -0.00046 2.65381 R38 2.04986 -0.00001 0.00000 -0.00005 -0.00005 2.04981 R39 2.65161 -0.00006 0.00000 -0.00028 -0.00028 2.65133 R40 2.61705 0.00000 0.00000 0.00002 0.00002 2.61707 R41 2.05008 -0.00001 0.00000 -0.00005 -0.00005 2.05003 R42 2.04957 -0.00001 0.00000 -0.00003 -0.00003 2.04954 R43 2.63753 0.00009 0.00000 0.00044 0.00044 2.63797 R44 2.63728 -0.00023 0.00000 -0.00111 -0.00111 2.63616 R45 2.62050 -0.00006 0.00000 -0.00030 -0.00030 2.62020 R46 2.04575 -0.00002 0.00000 -0.00009 -0.00009 2.04567 R47 2.62086 -0.00016 0.00000 -0.00075 -0.00075 2.62011 R48 2.62787 0.00014 0.00000 0.00066 0.00066 2.62853 R49 2.04796 0.00000 0.00000 0.00002 0.00002 2.04798 R50 2.61756 0.00002 0.00000 0.00008 0.00008 2.61765 R51 2.04847 -0.00000 0.00000 -0.00001 -0.00001 2.04846 A1 1.55963 0.00000 0.00000 0.00001 0.00001 1.55964 A2 1.85888 0.00002 0.00000 0.00008 0.00008 1.85896 A3 1.91509 0.00024 0.00000 0.00117 0.00117 1.91625 A4 2.12116 -0.00018 0.00000 -0.00086 -0.00087 2.12029 A5 2.24289 -0.00008 0.00000 -0.00037 -0.00037 2.24253 A6 1.77547 -0.00055 0.00000 -0.00263 -0.00263 1.77283 A7 1.77925 -0.00021 0.00000 -0.00101 -0.00101 1.77825 A8 1.95378 -0.00001 0.00000 -0.00007 -0.00007 1.95371 A9 2.02281 0.00039 0.00000 0.00188 0.00188 2.02469 A10 2.11380 -0.00020 0.00000 -0.00098 -0.00098 2.11281 A11 2.14656 -0.00019 0.00000 -0.00091 -0.00091 2.14565 A12 1.93210 0.00012 0.00000 0.00059 0.00059 1.93269 A13 2.13678 -0.00001 0.00000 -0.00003 -0.00004 2.13674 A14 2.21384 -0.00010 0.00000 -0.00050 -0.00050 2.21334 A15 1.96593 -0.00001 0.00000 -0.00005 -0.00005 1.96588 A16 1.88045 -0.00002 0.00000 -0.00011 -0.00011 1.88034 A17 1.88293 0.00002 0.00000 0.00012 0.00012 1.88305 A18 1.92963 0.00000 0.00000 0.00000 0.00000 1.92963 A19 1.91145 -0.00001 0.00000 -0.00005 -0.00005 1.91140 A20 1.89137 0.00002 0.00000 0.00010 0.00010 1.89147 A21 1.91905 -0.00002 0.00000 -0.00008 -0.00008 1.91897 A22 1.92270 0.00003 0.00000 0.00015 0.00015 1.92285 A23 1.86358 0.00002 0.00000 0.00011 0.00011 1.86369 A24 1.90766 -0.00002 0.00000 -0.00008 -0.00008 1.90757 A25 1.92135 -0.00001 0.00000 -0.00007 -0.00007 1.92128 A26 1.92925 -0.00000 0.00000 -0.00002 -0.00002 1.92923 A27 1.93711 0.00000 0.00000 0.00002 0.00002 1.93713 A28 1.92210 0.00003 0.00000 0.00013 0.00013 1.92223 A29 1.88251 0.00000 0.00000 0.00001 0.00001 1.88252 A30 1.92660 -0.00003 0.00000 -0.00016 -0.00016 1.92644 A31 1.90580 0.00000 0.00000 0.00001 0.00001 1.90581 A32 1.88845 -0.00000 0.00000 -0.00000 -0.00000 1.88845 A33 1.92574 -0.00001 0.00000 -0.00007 -0.00007 1.92567 A34 1.93213 0.00001 0.00000 0.00006 0.00006 1.93219 A35 1.93104 0.00000 0.00000 0.00000 0.00000 1.93105 A36 1.89477 -0.00001 0.00000 -0.00007 -0.00007 1.89470 A37 1.89092 -0.00003 0.00000 -0.00014 -0.00014 1.89078 A38 1.88807 0.00004 0.00000 0.00021 0.00021 1.88829 A39 1.98742 0.00000 0.00000 0.00000 0.00000 1.98742 A40 2.13943 0.00001 0.00000 0.00007 0.00007 2.13950 A41 2.15604 -0.00001 0.00000 -0.00005 -0.00005 2.15600 A42 1.93175 0.00000 0.00000 0.00001 0.00001 1.93176 A43 2.10260 -0.00000 0.00000 -0.00002 -0.00002 2.10258 A44 2.24853 0.00000 0.00000 0.00001 0.00001 2.24854 A45 1.99217 0.00001 0.00000 0.00005 0.00005 1.99222 A46 2.08776 -0.00000 0.00000 -0.00002 -0.00002 2.08775 A47 2.20324 -0.00001 0.00000 -0.00003 -0.00003 2.20321 A48 2.11623 -0.00000 0.00000 -0.00001 -0.00001 2.11622 A49 2.09637 -0.00001 0.00000 -0.00007 -0.00007 2.09630 A50 2.07058 0.00002 0.00000 0.00008 0.00008 2.07066 A51 2.11130 0.00001 0.00000 0.00007 0.00007 2.11137 A52 2.09656 -0.00001 0.00000 -0.00006 -0.00006 2.09649 A53 2.07529 -0.00000 0.00000 -0.00001 -0.00001 2.07529 A54 2.09259 -0.00002 0.00000 -0.00009 -0.00009 2.09250 A55 2.10075 0.00002 0.00000 0.00010 0.00010 2.10086 A56 2.08983 -0.00000 0.00000 -0.00002 -0.00002 2.08981 A57 2.09637 -0.00000 0.00000 -0.00002 -0.00002 2.09635 A58 2.09843 0.00001 0.00000 0.00006 0.00006 2.09848 A59 2.08839 -0.00001 0.00000 -0.00004 -0.00004 2.08835 A60 2.09315 -0.00001 0.00000 -0.00006 -0.00006 2.09308 A61 2.08955 -0.00000 0.00000 -0.00001 -0.00001 2.08954 A62 2.10049 0.00002 0.00000 0.00008 0.00008 2.10056 A63 2.11036 0.00001 0.00000 0.00005 0.00005 2.11041 A64 2.07930 -0.00001 0.00000 -0.00005 -0.00005 2.07925 A65 2.09351 0.00000 0.00000 0.00000 0.00000 2.09352 A66 2.10458 0.00008 0.00000 0.00039 0.00039 2.10497 A67 2.13627 -0.00011 0.00000 -0.00051 -0.00051 2.13576 A68 2.04227 0.00002 0.00000 0.00011 0.00011 2.04237 A69 2.09248 0.00002 0.00000 0.00009 0.00009 2.09257 A70 2.08942 -0.00000 0.00000 -0.00001 -0.00001 2.08941 A71 2.10128 -0.00002 0.00000 -0.00007 -0.00007 2.10120 A72 2.06992 0.00001 0.00000 0.00005 0.00005 2.06998 A73 2.07482 -0.00000 0.00000 -0.00001 -0.00001 2.07481 A74 2.13844 -0.00001 0.00000 -0.00004 -0.00004 2.13840 A75 2.06239 -0.00002 0.00000 -0.00007 -0.00007 2.06232 A76 2.10016 -0.00000 0.00000 -0.00002 -0.00002 2.10014 A77 2.12062 0.00002 0.00000 0.00010 0.00010 2.12071 A78 2.08034 0.00000 0.00000 0.00002 0.00002 2.08036 A79 2.12041 0.00001 0.00000 0.00003 0.00003 2.12044 A80 2.08241 -0.00001 0.00000 -0.00005 -0.00005 2.08236 A81 2.07912 -0.00005 0.00000 -0.00024 -0.00024 2.07888 A82 2.05334 0.00007 0.00000 0.00034 0.00034 2.05368 A83 2.15041 -0.00002 0.00000 -0.00010 -0.00010 2.15031 A84 3.14082 -0.00001 0.00000 -0.00007 -0.00007 3.14075 A85 3.14257 -0.00003 0.00000 -0.00015 -0.00015 3.14243 D1 -0.00336 0.00005 0.00000 0.00024 0.00024 -0.00312 D2 -3.11975 -0.00020 0.00000 -0.00096 -0.00096 -3.12072 D3 0.00611 -0.00006 0.00000 -0.00030 -0.00030 0.00581 D4 -3.11135 -0.00008 0.00000 -0.00037 -0.00037 -3.11173 D5 1.18252 0.00036 0.00000 0.00171 0.00171 1.18423 D6 -0.92102 0.00037 0.00000 0.00177 0.00177 -0.91924 D7 -3.01660 0.00034 0.00000 0.00165 0.00165 -3.01496 D8 0.00873 -0.00004 0.00000 -0.00020 -0.00020 0.00853 D9 3.06150 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0.00110 0.00110 3.11681 D28 0.00532 -0.00002 0.00000 -0.00012 -0.00012 0.00520 D29 -3.14111 -0.00006 0.00000 -0.00031 -0.00031 -3.14141 D30 1.15329 0.00011 0.00000 0.00055 0.00055 1.15384 D31 -3.01730 0.00013 0.00000 0.00062 0.00062 -3.01668 D32 -0.89514 0.00011 0.00000 0.00050 0.00050 -0.89464 D33 -3.02500 0.00008 0.00000 0.00038 0.00038 -3.02463 D34 -0.91241 0.00009 0.00000 0.00045 0.00045 -0.91196 D35 1.20975 0.00007 0.00000 0.00033 0.00033 1.21008 D36 -0.94209 0.00010 0.00000 0.00046 0.00046 -0.94163 D37 1.17050 0.00011 0.00000 0.00054 0.00054 1.17104 D38 -2.99053 0.00009 0.00000 0.00042 0.00042 -2.99011 D39 -0.97772 -0.00003 0.00000 -0.00016 -0.00016 -0.97788 D40 1.16111 -0.00006 0.00000 -0.00027 -0.00027 1.16084 D41 -3.06471 -0.00004 0.00000 -0.00019 -0.00019 -3.06490 D42 -3.08809 -0.00002 0.00000 -0.00010 -0.00010 -3.08819 D43 -0.94926 -0.00004 0.00000 -0.00021 -0.00021 -0.94947 D44 1.10810 -0.00003 0.00000 -0.00013 -0.00013 1.10797 D45 1.07772 0.00001 0.00000 0.00005 0.00005 1.07777 D46 -3.06664 -0.00001 0.00000 -0.00005 -0.00005 -3.06669 D47 -1.00928 0.00001 0.00000 0.00002 0.00002 -1.00925 D48 -0.00210 -0.00003 0.00000 -0.00012 -0.00012 -0.00222 D49 -3.13057 0.00025 0.00000 0.00121 0.00121 -3.12936 D50 2.08048 -0.00004 0.00000 -0.00019 -0.00019 2.08028 D51 -1.04799 0.00024 0.00000 0.00114 0.00114 -1.04685 D52 -2.09347 -0.00007 0.00000 -0.00035 -0.00035 -2.09382 D53 1.06125 0.00020 0.00000 0.00098 0.00098 1.06223 D54 1.04481 -0.00004 0.00000 -0.00020 -0.00020 1.04461 D55 -3.14050 -0.00006 0.00000 -0.00029 -0.00029 -3.14080 D56 -1.04755 0.00000 0.00000 0.00002 0.00002 -1.04753 D57 -1.09140 -0.00006 0.00000 -0.00027 -0.00027 -1.09167 D58 1.00646 -0.00007 0.00000 -0.00035 -0.00035 1.00611 D59 3.09942 -0.00001 0.00000 -0.00005 -0.00005 3.09937 D60 3.11783 -0.00004 0.00000 -0.00017 -0.00017 3.11766 D61 -1.06749 -0.00005 0.00000 -0.00026 -0.00026 -1.06775 D62 1.02547 0.00001 0.00000 0.00005 0.00005 1.02552 D63 2.20790 0.00028 0.00000 0.00133 0.00133 2.20923 D64 -0.90604 0.00000 0.00000 0.00000 0.00000 -0.90604 D65 -1.93028 0.00028 0.00000 0.00133 0.00133 -1.92895 D66 1.23896 0.00000 0.00000 0.00000 0.00000 1.23896 D67 0.15421 0.00026 0.00000 0.00124 0.00124 0.15545 D68 -2.95974 -0.00002 0.00000 -0.00008 -0.00008 -2.95982 D69 -0.00777 0.00006 0.00000 0.00030 0.00030 -0.00748 D70 3.13903 0.00010 0.00000 0.00050 0.00050 3.13953 D71 3.10712 0.00008 0.00000 0.00038 0.00038 3.10750 D72 -0.02926 0.00012 0.00000 0.00059 0.00059 -0.02867 D73 3.00472 0.00006 0.00000 0.00028 0.00028 3.00500 D74 -0.13364 -0.00002 0.00000 -0.00008 -0.00008 -0.13372 D75 -0.14234 0.00001 0.00000 0.00006 0.00006 -0.14228 D76 3.00248 -0.00006 0.00000 -0.00029 -0.00029 3.00219 D77 3.14121 -0.00008 0.00000 -0.00037 -0.00037 3.14084 D78 -0.00955 -0.00011 0.00000 -0.00055 -0.00055 -0.01009 D79 -0.00357 -0.00001 0.00000 -0.00002 -0.00002 -0.00359 D80 3.12886 -0.00004 0.00000 -0.00020 -0.00020 3.12866 D81 3.13975 0.00009 0.00000 0.00045 0.00045 3.14020 D82 -0.00680 0.00006 0.00000 0.00029 0.00029 -0.00651 D83 0.00131 0.00002 0.00000 0.00011 0.00011 0.00142 D84 3.13794 -0.00001 0.00000 -0.00005 -0.00005 3.13789 D85 0.00376 -0.00002 0.00000 -0.00011 -0.00011 0.00365 D86 3.13911 0.00000 0.00000 0.00000 0.00000 3.13912 D87 -3.12878 0.00001 0.00000 0.00006 0.00006 -3.12872 D88 0.00657 0.00004 0.00000 0.00018 0.00018 0.00675 D89 3.13861 0.00003 0.00000 0.00016 0.00016 3.13877 D90 -0.00166 0.00004 0.00000 0.00017 0.00017 -0.00149 D91 0.00322 0.00001 0.00000 0.00005 0.00005 0.00326 D92 -3.13705 0.00001 0.00000 0.00005 0.00005 -3.13700 D93 -3.14083 -0.00002 0.00000 -0.00008 -0.00008 -3.14091 D94 0.00252 -0.00001 0.00000 -0.00005 -0.00005 0.00247 D95 -0.00056 -0.00002 0.00000 -0.00009 -0.00009 -0.00065 D96 -3.14040 -0.00001 0.00000 -0.00006 -0.00006 -3.14045 D97 0.00071 -0.00001 0.00000 -0.00005 -0.00005 0.00067 D98 -3.13588 0.00002 0.00000 0.00011 0.00011 -3.13576 D99 3.14054 -0.00002 0.00000 -0.00008 -0.00008 3.14046 D100 0.00395 0.00002 0.00000 0.00008 0.00008 0.00403 D101 -3.13454 0.00026 0.00000 0.00124 0.00124 -3.13329 D102 0.01058 0.00009 0.00000 0.00043 0.00043 0.01101 D103 -0.00538 -0.00000 0.00000 -0.00002 -0.00002 -0.00541 D104 3.13974 -0.00018 0.00000 -0.00084 -0.00084 3.13890 D105 0.02321 -0.00036 0.00000 -0.00171 -0.00171 0.02150 D106 3.13672 -0.00028 0.00000 -0.00136 -0.00136 3.13536 D107 -3.10570 -0.00009 0.00000 -0.00042 -0.00042 -3.10613 D108 0.00781 -0.00002 0.00000 -0.00008 -0.00008 0.00773 D109 3.14110 0.00000 0.00000 0.00001 0.00001 3.14111 D110 -0.00232 0.00004 0.00000 0.00021 0.00021 -0.00211 D111 -0.00405 0.00017 0.00000 0.00084 0.00084 -0.00321 D112 3.13572 0.00021 0.00000 0.00103 0.00103 3.13675 D113 -3.13555 -0.00002 0.00000 -0.00010 -0.00010 -3.13565 D114 -0.00042 0.00002 0.00000 0.00009 0.00009 -0.00033 D115 0.00787 -0.00006 0.00000 -0.00029 -0.00029 0.00758 D116 -3.14019 -0.00002 0.00000 -0.00010 -0.00010 -3.14029 D117 -0.00547 0.00004 0.00000 0.00018 0.00018 -0.00528 D118 3.12924 0.00007 0.00000 0.00034 0.00034 3.12958 D119 -3.14052 -0.00000 0.00000 -0.00001 -0.00001 -3.14052 D120 -0.00581 0.00003 0.00000 0.00015 0.00015 -0.00566 D121 3.11154 0.00007 0.00000 0.00033 0.00033 3.11187 D122 -0.00236 -0.00000 0.00000 -0.00001 -0.00001 -0.00237 D123 -0.02332 0.00004 0.00000 0.00017 0.00017 -0.02314 D124 -3.13722 -0.00003 0.00000 -0.00016 -0.00016 -3.13738 Item Value Threshold Converged? Maximum Force 0.010430 0.000002 NO RMS Force 0.000661 0.000001 NO Maximum Displacement 0.034513 0.000006 NO RMS Displacement 0.003687 0.000004 NO Predicted change in Energy=-1.145598D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.864930 8.175663 6.737853 2 9 0 -1.877791 10.878213 2.962923 3 9 0 2.392923 9.434598 -0.060464 4 8 0 1.178014 8.343209 4.442856 5 7 0 1.093390 11.258849 4.979455 6 7 0 2.343688 11.011482 5.446847 7 7 0 2.307415 12.913983 4.195251 8 7 0 -0.468519 7.282888 6.508729 9 7 0 3.536873 3.978896 12.070479 10 6 0 3.022108 12.035702 4.947100 11 6 0 1.098131 12.384962 4.235088 12 6 0 0.008579 10.328878 5.196827 13 6 0 0.037518 9.136521 4.206819 14 6 0 -1.260911 8.282262 4.388142 15 6 0 -1.237707 7.052428 3.482301 16 6 0 -1.412557 7.871495 5.822615 17 6 0 -2.129645 7.456423 8.107284 18 6 0 -0.852539 7.040610 7.810721 19 6 0 2.800037 4.492386 11.356589 20 6 0 0.079546 6.386048 8.729928 21 6 0 -0.209398 6.268256 10.098692 22 6 0 0.675420 5.647613 10.962281 23 6 0 1.884670 5.128837 10.471625 24 6 0 2.185605 5.242833 9.106003 25 6 0 1.290733 5.864012 8.250861 26 6 0 0.145317 9.646048 2.779523 27 6 0 1.238418 9.301581 1.982556 28 6 0 1.326791 9.782910 0.685237 29 6 0 0.359955 10.605771 0.128000 30 6 0 -0.731139 10.962026 0.913728 31 6 0 -0.815700 10.481742 2.210243 32 1 0 4.079076 12.153202 5.142449 33 1 0 0.202034 12.780376 3.775487 34 1 0 1.049171 7.925364 5.312340 35 1 0 -2.116121 8.910418 4.120211 36 1 0 -2.675471 7.359596 9.034704 37 1 0 -1.133979 6.674242 10.497188 38 1 0 0.443307 5.564031 12.018566 39 1 0 3.118938 4.841539 8.725602 40 1 0 1.520504 5.947545 7.194209 41 1 0 2.011460 8.657277 2.381465 42 1 0 0.464343 10.960723 -0.890633 43 1 0 -1.512736 11.611453 0.536365 44 1 0 -0.928185 10.882610 5.103086 45 1 0 0.086836 9.955177 6.220761 46 1 0 -0.376261 6.423741 3.717927 47 1 0 -2.146246 6.460062 3.611952 48 1 0 -1.170326 7.348526 2.432184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.746400 0.000000 3 F 8.686027 5.428065 0.000000 4 O 4.651934 4.237262 4.790305 0.000000 5 N 5.316606 3.610984 5.515203 2.965815 0.000000 6 N 6.069454 4.899850 5.728828 3.080012 1.357531 7 N 7.461210 4.814452 5.497686 4.714746 2.197340 8 N 2.567554 5.242628 7.481444 2.846609 4.537235 9 N 9.329139 12.643842 13.350396 9.099015 10.452317 10 C 7.263877 5.411631 5.677791 4.158058 2.079543 11 C 6.299832 3.569987 5.369628 4.047879 1.349902 12 C 3.907448 2.974978 5.841571 2.424651 1.445307 13 C 3.969079 2.872138 4.883286 1.409180 2.493213 14 C 2.846995 3.025021 5.870986 2.440301 3.840893 15 C 3.808954 3.913577 5.604230 2.902497 5.036811 16 C 1.743435 4.175480 7.178830 2.972762 4.297076 17 C 1.712685 6.183569 9.543527 5.015479 5.884701 18 C 2.547373 6.267334 8.844193 4.142756 5.440243 19 C 8.184810 11.537525 12.447502 8.078335 9.453333 20 C 3.980078 7.567632 9.587302 4.839018 6.232023 21 C 4.688848 8.657623 10.954737 6.182138 7.267040 22 C 6.063902 9.892816 11.781001 7.072606 8.213092 23 C 6.766306 10.178018 11.389592 6.868596 8.268440 24 C 6.302185 9.273949 10.081567 5.689684 7.376569 25 C 4.990237 7.946323 9.112740 4.545330 6.312314 26 C 5.185750 2.375886 3.627943 2.351707 2.887849 27 C 6.381066 3.627347 2.350427 2.641060 3.582365 28 C 7.535777 4.081285 1.346859 4.026732 4.546777 29 C 7.745674 3.621949 2.353747 4.940282 4.949854 30 C 6.799802 2.349688 3.611351 4.791431 4.466223 31 C 5.478740 1.360791 4.067910 3.678693 3.452109 32 H 8.159985 6.469945 6.107718 4.839591 3.121018 33 H 6.275768 2.933284 5.541547 4.591990 2.135205 34 H 4.173119 4.775582 5.740251 0.973241 3.350356 35 H 2.820041 2.295285 6.171247 3.358147 4.068708 36 H 2.444869 7.062824 10.616795 6.074695 6.771524 37 H 4.402620 8.659780 11.468331 6.692212 7.511669 38 H 6.756551 10.753264 12.832975 8.102778 9.077590 39 H 7.132616 9.727138 9.940737 5.862661 7.701840 40 H 4.940123 7.332372 8.096353 3.664212 5.770400 41 H 6.556619 4.516295 2.590899 2.245574 3.789536 42 H 8.776926 4.510243 2.595700 5.983879 5.911220 43 H 7.217447 2.561072 4.510996 5.760402 5.163069 44 H 3.708235 2.341382 6.307833 3.364601 2.060001 45 H 3.485252 3.914750 6.711396 2.636297 2.062414 46 H 4.287500 4.760981 5.568652 2.574034 5.208608 47 H 3.637451 4.473629 6.552752 3.909904 5.949258 48 H 4.700492 3.638802 4.823042 3.247599 5.186871 6 7 8 9 10 6 N 0.000000 7 N 2.277569 0.000000 8 N 4.789416 6.690831 0.000000 9 N 9.734138 11.973577 7.608718 0.000000 10 C 1.326283 1.359206 6.100196 10.766598 0.000000 11 C 2.214999 1.320537 5.801292 11.747458 2.081017 12 C 2.445647 3.601468 3.350636 10.000910 3.472314 13 C 3.220492 4.407015 2.998469 10.034128 4.226232 14 C 4.643559 5.850043 2.474575 10.027761 5.722325 15 C 5.688579 6.887235 3.131138 10.295630 6.717490 16 C 4.910204 6.474040 1.307065 8.870455 6.146007 17 C 6.302941 8.048382 2.311890 7.740125 7.582685 18 C 5.618860 7.586398 1.378896 6.840071 6.940040 19 C 8.810897 11.065746 6.478589 1.147274 9.901135 20 C 6.107339 8.254734 2.457320 5.376502 7.408579 21 C 7.117310 9.238542 3.739580 4.812864 8.381227 22 C 7.872371 10.062616 4.880251 3.492940 9.082788 23 C 7.750136 10.009000 5.087433 2.570695 8.917338 24 C 6.833134 9.109163 4.236984 3.494507 8.008700 25 C 5.955473 8.196567 2.853630 4.815421 7.211259 26 C 3.716431 4.166336 4.457386 11.399172 4.322587 27 C 4.018295 4.369007 5.241659 11.635293 4.409704 28 C 5.021593 4.804731 6.586828 12.968992 5.110053 29 C 5.691215 5.065863 7.241658 14.022520 5.688188 30 C 5.477790 4.879687 6.701422 13.836658 5.613175 31 C 4.553896 4.428307 5.369374 12.587936 4.963260 32 H 2.099465 2.148197 6.802007 10.728973 1.081272 33 H 3.241776 2.150972 6.175971 12.545680 3.143252 34 H 3.349327 5.264730 2.036542 8.211925 4.573921 35 H 5.105323 5.966727 3.326930 10.930828 6.070629 36 H 7.169445 8.893856 3.355157 7.696641 8.428338 37 H 7.510776 9.512727 4.089144 5.617560 8.764804 38 H 8.744922 10.894996 5.843304 3.476420 9.926649 39 H 7.029896 9.292309 4.872839 3.479514 8.126650 40 H 5.419812 7.625237 2.491834 5.631991 6.661079 41 H 3.879333 4.636481 5.007349 10.866974 4.360923 42 H 6.610460 5.751379 8.315483 15.039174 6.463503 43 H 6.272544 5.447714 7.449563 14.723799 6.340298 44 H 3.292405 3.926799 3.891673 10.776946 4.118102 45 H 2.609234 4.217605 2.744535 9.046429 3.816624 46 H 5.606661 7.039403 2.921509 9.542274 6.674869 47 H 6.651449 7.863106 3.447191 10.488122 7.718955 48 H 5.903705 6.795396 4.137035 11.243169 6.772808 11 12 13 14 15 11 C 0.000000 12 C 2.517846 0.000000 13 C 3.417319 1.550054 0.000000 14 C 4.735046 2.540515 1.564787 0.000000 15 C 5.870157 3.902301 2.548444 1.527605 0.000000 16 C 5.403257 2.906883 2.512730 1.499813 2.485661 17 C 7.050031 4.614516 4.767909 3.907521 4.727497 18 C 6.719551 4.287968 4.262998 3.663675 4.345539 19 C 10.765920 8.933059 8.962071 8.911437 9.212036 20 C 7.564924 5.294690 5.293900 4.923774 5.451312 21 C 8.573540 6.369022 6.557598 6.145916 6.741585 22 C 9.530252 7.456499 7.629920 7.342347 7.847526 23 C 9.600229 7.640918 7.662982 7.539730 7.893040 24 C 8.713118 6.774138 6.616426 6.585956 6.827863 25 C 7.660700 5.559322 5.351088 5.222971 5.526708 26 C 3.244715 2.515614 1.519346 2.534768 3.022171 27 C 3.821102 3.591571 2.533130 3.615591 3.665940 28 C 4.407312 4.731829 3.805467 4.760215 4.675013 29 C 4.536363 5.088530 4.347346 5.116123 5.141022 30 C 4.049989 4.392380 3.842883 4.419654 4.705224 31 C 3.374166 3.102014 2.554196 3.127166 3.681904 32 H 3.124588 4.460948 5.129323 6.638420 7.552626 33 H 1.081931 2.840330 3.672981 4.769548 5.913391 34 H 4.588124 2.621650 1.926790 2.513563 3.056283 35 H 4.734667 2.772270 2.167207 1.094418 2.151898 36 H 7.907635 5.545274 5.816034 4.943970 5.743753 37 H 8.764049 6.538779 6.855944 6.318409 7.025840 38 H 10.369977 8.332399 8.599462 8.277470 8.826605 39 H 9.008419 7.227550 6.954238 7.059406 7.166630 40 H 7.097545 5.046933 4.614468 4.589247 4.754656 41 H 4.262127 3.838235 2.730941 3.856917 3.787409 42 H 5.357533 6.137111 5.430829 6.165722 6.106906 43 H 4.592983 5.067476 4.690502 5.097364 5.434969 44 H 2.667666 1.092215 2.187397 2.717290 4.170496 45 H 3.296888 1.092802 2.174533 2.823750 4.204703 46 H 6.162584 4.193488 2.787365 2.164692 1.092179 47 H 6.783710 4.703492 3.505157 2.169493 1.092315 48 H 5.810512 4.232679 2.793769 2.169295 1.093142 16 17 18 19 20 16 C 0.000000 17 C 2.430269 0.000000 18 C 2.226331 1.375445 0.000000 19 C 7.732347 6.606457 5.692798 0.000000 20 C 3.589622 2.532570 1.463617 4.229229 0.000000 21 C 4.722584 3.010780 2.498995 3.713855 1.403880 22 C 5.976744 4.392175 3.769275 2.450311 2.425646 23 C 6.325122 5.207926 4.269380 1.423422 2.805809 24 C 5.535094 4.951647 3.760330 2.450681 2.425667 25 C 4.151403 3.775629 2.484295 3.715495 1.403211 26 C 3.851808 6.193137 5.752997 10.352479 6.785222 27 C 4.880458 7.229159 6.591782 10.650798 7.441124 28 C 6.127821 8.511537 7.939912 12.001577 8.821073 29 C 6.560999 8.932271 8.555975 13.015709 9.585293 30 C 5.840624 8.123565 7.934781 12.781971 9.093391 31 C 4.496539 6.756781 6.573286 11.515276 7.751287 32 H 6.996690 8.330558 7.588089 9.946838 7.882025 33 H 5.558305 7.248838 7.095079 11.528812 8.090050 34 H 2.514635 4.258696 3.262085 7.168251 3.871637 35 H 2.114839 4.243941 4.325815 9.800652 5.695865 36 H 3.489199 1.080468 2.218776 6.602517 2.937823 37 H 4.833493 2.704589 2.725902 4.579906 2.163078 38 H 6.867199 5.049689 4.643863 2.672229 3.409278 39 H 6.175955 5.896403 4.630935 2.673144 3.409316 40 H 3.766391 4.053889 2.684440 4.591307 2.151065 41 H 4.917608 7.167692 6.347671 9.925776 7.013826 42 H 7.624552 9.998570 9.634055 14.045971 10.659780 43 H 6.476246 8.658156 8.616537 13.651314 9.847573 44 H 3.133553 4.712480 4.700848 9.687151 5.864177 45 H 2.597775 3.836082 3.450377 7.973724 4.362872 46 H 2.756739 4.838103 4.166332 8.495184 5.032825 47 H 2.723504 4.604456 4.431746 9.397706 5.581514 48 H 3.439069 5.756621 5.396708 10.176754 6.492312 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412980 1.404335 0.000000 24 C 2.788004 2.426989 1.403026 0.000000 25 C 2.414184 2.788770 2.413511 1.384892 0.000000 26 C 8.068800 9.122830 9.088398 7.973420 6.749171 27 C 8.784583 9.711020 9.481230 8.253126 7.149214 28 C 10.164930 11.096963 10.851037 9.605162 8.520430 29 C 10.888200 11.919081 11.803056 10.615961 9.451534 30 C 10.327984 11.454031 11.498780 10.408166 9.160308 31 C 8.963743 10.108928 10.207645 9.165452 7.889839 32 H 8.808402 9.368992 9.086102 8.188296 7.549238 33 H 9.086248 10.136588 10.306094 9.442643 8.309653 34 H 5.219116 6.103252 5.927634 4.783235 3.597559 35 H 6.808733 8.077903 8.405185 7.537516 6.160317 36 H 2.899070 4.227873 5.275975 5.302436 4.310680 37 H 1.085575 2.131713 3.391337 3.873495 3.403187 38 H 2.146595 1.084712 2.158691 3.409075 3.873463 39 H 3.872818 3.409292 2.157442 1.084828 2.147828 40 H 3.395798 3.873306 3.397698 2.143346 1.084568 41 H 8.378260 9.190946 8.827041 7.543750 6.539999 42 H 11.968227 12.990969 12.850258 11.644301 10.498871 43 H 11.031163 12.208815 12.340019 11.299369 10.020278 44 H 6.838494 8.019159 8.356989 7.584597 6.326010 45 H 5.359057 6.433005 6.677994 5.910638 4.723167 46 H 6.384840 7.361323 7.238855 6.081863 4.862063 47 H 6.772442 7.915126 8.066942 7.101491 5.804101 48 H 7.801648 8.891706 8.882152 7.761190 6.489807 26 27 28 29 30 26 C 0.000000 27 C 1.395952 0.000000 28 C 2.408453 1.386551 0.000000 29 C 2.828022 2.431458 1.386502 0.000000 30 C 2.445642 2.789019 2.382772 1.390961 0.000000 31 C 1.394998 2.379921 2.721081 2.394428 1.385199 32 H 5.229120 5.117226 5.749790 6.432036 6.514534 33 H 3.289251 4.048544 4.449665 4.249471 3.516657 34 H 3.192626 3.607942 4.993759 5.876817 5.633702 35 H 2.729963 3.996937 4.941045 4.994289 4.050778 36 H 7.232704 8.295940 9.571006 9.953936 9.094404 37 H 8.368428 9.221179 10.582702 11.189675 10.506668 38 H 10.105027 10.738853 12.125338 12.915558 12.403028 39 H 8.202535 8.300421 9.606061 10.712475 10.644662 40 H 5.921108 6.204067 7.557398 8.542673 8.346218 41 H 2.149095 1.082520 2.147791 3.406200 3.871430 42 H 3.911546 3.406929 2.148122 1.083744 2.164463 43 H 3.412289 3.872445 3.380629 2.164516 1.083999 44 H 2.842611 4.114794 5.080517 5.146594 4.194742 45 H 3.455590 4.440238 5.675314 6.133482 5.463280 46 H 3.396455 3.728359 4.835453 5.560483 5.346541 47 H 4.011821 4.710107 5.627519 5.967065 5.436048 48 H 2.670238 3.133471 3.900467 4.273251 3.944107 31 32 33 34 35 31 C 0.000000 32 H 5.945624 0.000000 33 H 2.961332 4.158532 0.000000 34 H 4.431232 5.204210 5.162431 0.000000 35 H 2.794303 7.066900 4.524295 3.522864 0.000000 36 H 7.731740 9.151624 8.082342 5.296135 5.183644 37 H 9.125339 9.266508 9.178838 5.763168 6.828684 38 H 11.044101 10.193968 10.958202 7.135575 8.951703 39 H 9.473287 8.198858 9.799852 5.044232 8.072871 40 H 7.131389 7.018988 7.753296 2.770444 5.608308 41 H 3.369099 4.911167 4.713519 3.170446 4.486005 42 H 3.388712 7.133469 5.015239 6.930534 5.997592 43 H 2.136346 7.264837 3.846911 6.554430 4.528092 44 H 2.922651 5.166102 2.577097 3.563569 2.503353 45 H 4.144406 4.683166 3.738233 2.423109 3.218206 46 H 4.351275 7.396351 6.383145 2.613212 3.061455 47 H 4.461956 8.573733 6.744444 3.905012 2.502694 48 H 3.161022 7.614898 5.761322 3.681604 2.486658 36 37 38 39 40 36 H 0.000000 37 H 2.232660 0.000000 38 H 4.674854 2.456621 0.000000 39 H 6.325452 4.958288 4.304022 0.000000 40 H 4.794531 4.299307 4.958009 2.474551 0.000000 41 H 8.241171 8.926992 10.242119 7.485616 5.544925 42 H 11.015393 12.272369 13.991860 11.703131 9.571421 43 H 9.573506 11.123737 13.123961 11.590848 9.252421 44 H 5.560778 6.844637 8.831315 8.123815 5.892686 45 H 4.720769 5.526550 7.281743 6.451137 4.366248 46 H 5.867735 6.826072 8.385189 6.308454 3.988611 47 H 5.522272 6.962545 8.841935 7.516063 5.151728 48 H 6.771917 8.093224 9.883671 8.018097 5.646255 41 42 43 44 45 41 H 0.000000 42 H 4.290228 0.000000 43 H 4.954948 2.523612 0.000000 44 H 4.582668 6.153853 4.661315 0.000000 45 H 4.486527 7.192049 6.133045 1.771891 0.000000 46 H 3.532142 6.521476 6.190822 4.701574 4.353123 47 H 4.860903 6.880726 6.033026 4.823493 4.899834 48 H 3.440809 5.173126 4.678026 4.436452 4.767432 46 47 48 46 H 0.000000 47 H 1.773527 0.000000 48 H 1.771694 1.770209 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2416863 0.0700389 0.0648103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.5259038811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.001092 0.000247 -0.000452 Rot= 1.000000 -0.000004 0.000010 0.000029 Ang= -0.00 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= 39901827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1109 594. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 1281 228. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28383942 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000103060 -0.000304143 -0.000163221 2 9 -0.000133305 -0.000134200 -0.000120567 3 9 0.000036013 -0.000089484 -0.000071902 4 8 0.000307187 0.000452554 0.000675321 5 7 -0.001325496 -0.000115547 0.000327717 6 7 0.000272175 0.000285817 -0.000279977 7 7 0.001542512 0.000478021 -0.000030456 8 7 -0.000034542 0.000137320 -0.000006298 9 7 0.034230027 -0.023845838 0.033143897 10 6 0.001381274 0.000013121 0.000011275 11 6 -0.001869032 -0.000205324 0.000393655 12 6 -0.000115358 0.000021208 -0.000262415 13 6 0.000266436 0.000131186 0.000073609 14 6 -0.000142346 -0.000220346 -0.000056806 15 6 -0.000249087 0.000034645 -0.000051191 16 6 0.000201519 0.000596718 0.000209910 17 6 -0.000018156 -0.000240854 -0.000085086 18 6 -0.000182822 0.000016098 -0.000057346 19 6 -0.033309519 0.023165122 -0.032257586 20 6 0.000092693 0.000082994 0.000074397 21 6 -0.000219557 -0.000106230 -0.000026602 22 6 0.000415599 -0.000125364 -0.000137112 23 6 -0.000990235 0.000685600 -0.001015997 24 6 -0.000099785 -0.000076695 0.000479930 25 6 0.000035967 0.000027983 -0.000146372 26 6 -0.000280994 -0.001191297 -0.000346927 27 6 -0.000218615 -0.000243375 0.000055107 28 6 0.000069189 -0.000061936 0.000068958 29 6 -0.000204990 0.000306884 0.000077865 30 6 0.000153258 0.000104273 -0.000045291 31 6 0.000195707 0.000643657 0.000052177 32 1 0.000091428 0.000061368 0.000053176 33 1 -0.000050149 -0.000292359 -0.000360990 34 1 -0.000254709 -0.000342626 -0.000478640 35 1 0.000105857 0.000107098 0.000052674 36 1 0.000059897 0.000141248 0.000047845 37 1 0.000032198 0.000105722 0.000013429 38 1 -0.000020648 -0.000003839 0.000027756 39 1 0.000031447 0.000002785 -0.000021375 40 1 0.000001999 0.000010240 -0.000014171 41 1 0.000128544 0.000179560 0.000104575 42 1 -0.000008474 0.000022027 0.000011257 43 1 -0.000024999 -0.000038208 -0.000026475 44 1 -0.000061366 -0.000103400 0.000108470 45 1 0.000165515 -0.000043860 -0.000027691 46 1 0.000040879 0.000030105 -0.000048037 47 1 0.000046818 -0.000058270 0.000078972 48 1 0.000013104 -0.000000159 -0.000003443 ------------------------------------------------------------------- Cartesian Forces: Max 0.034230027 RMS 0.006204807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053279705 RMS 0.003311569 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 ITU= 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00318822 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29461 -0.00007 0.00000 -0.00006 -0.00006 3.29455 R2 3.23651 0.00006 0.00000 0.00005 0.00005 3.23656 R3 2.57152 -0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54519 0.00009 0.00000 0.00009 0.00009 2.54528 R5 2.66296 0.00001 0.00000 0.00001 0.00001 2.66298 R6 1.83916 -0.00025 0.00000 -0.00023 -0.00023 1.83893 R7 2.56536 0.00097 0.00000 0.00091 0.00091 2.56628 R8 2.55095 0.00007 0.00000 0.00006 0.00006 2.55101 R9 2.73123 0.00016 0.00000 0.00015 0.00015 2.73138 R10 2.50631 0.00042 0.00000 0.00040 0.00040 2.50671 R11 2.56853 0.00023 0.00000 0.00021 0.00021 2.56874 R12 2.49545 0.00215 0.00000 0.00202 0.00202 2.49747 R13 2.46999 -0.00004 0.00000 -0.00004 -0.00004 2.46996 R14 2.60574 0.00001 0.00000 0.00001 0.00001 2.60575 R15 2.16803 0.05328 0.00000 0.05000 0.05000 2.21803 R16 2.04331 0.00011 0.00000 0.00010 0.00010 2.04341 R17 2.04455 0.00009 0.00000 0.00008 0.00008 2.04464 R18 2.92918 0.00004 0.00000 0.00004 0.00004 2.92921 R19 2.06399 -0.00001 0.00000 -0.00001 -0.00001 2.06398 R20 2.06510 0.00000 0.00000 0.00000 0.00000 2.06510 R21 2.95702 -0.00001 0.00000 -0.00001 -0.00001 2.95701 R22 2.87115 0.00004 0.00000 0.00004 0.00004 2.87118 R23 2.88675 0.00001 0.00000 0.00001 0.00001 2.88676 R24 2.83424 -0.00002 0.00000 -0.00002 -0.00002 2.83422 R25 2.06815 -0.00003 0.00000 -0.00003 -0.00003 2.06812 R26 2.06392 0.00001 0.00000 0.00001 0.00001 2.06393 R27 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.59921 -0.00004 0.00000 -0.00004 -0.00004 2.59917 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.76584 0.00023 0.00000 0.00021 0.00021 2.76605 R32 2.68988 0.00145 0.00000 0.00136 0.00136 2.69123 R33 2.65295 0.00004 0.00000 0.00004 0.00004 2.65299 R34 2.65168 0.00009 0.00000 0.00009 0.00009 2.65177 R35 2.61431 0.00020 0.00000 0.00018 0.00018 2.61449 R36 2.05144 0.00002 0.00000 0.00002 0.00002 2.05146 R37 2.65381 -0.00024 0.00000 -0.00022 -0.00022 2.65358 R38 2.04981 0.00003 0.00000 0.00003 0.00003 2.04984 R39 2.65133 -0.00030 0.00000 -0.00028 -0.00028 2.65105 R40 2.61707 0.00019 0.00000 0.00018 0.00018 2.61724 R41 2.05003 0.00003 0.00000 0.00003 0.00003 2.05006 R42 2.04954 0.00001 0.00000 0.00001 0.00001 2.04955 R43 2.63797 -0.00013 0.00000 -0.00012 -0.00012 2.63785 R44 2.63616 0.00034 0.00000 0.00032 0.00032 2.63648 R45 2.62020 0.00008 0.00000 0.00008 0.00008 2.62028 R46 2.04567 0.00002 0.00000 0.00002 0.00002 2.04569 R47 2.62011 0.00023 0.00000 0.00022 0.00022 2.62033 R48 2.62853 -0.00019 0.00000 -0.00017 -0.00017 2.62836 R49 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R50 2.61765 -0.00001 0.00000 -0.00001 -0.00001 2.61764 R51 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 A1 1.55964 -0.00001 0.00000 -0.00001 -0.00001 1.55963 A2 1.85896 -0.00004 0.00000 -0.00004 -0.00004 1.85892 A3 1.91625 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3.11187 0.00006 0.00000 0.00005 0.00005 3.11192 D122 -0.00237 -0.00000 0.00000 -0.00000 -0.00000 -0.00237 D123 -0.02314 0.00003 0.00000 0.00003 0.00003 -0.02312 D124 -3.13738 -0.00003 0.00000 -0.00003 -0.00003 -3.13741 Item Value Threshold Converged? Maximum Force 0.053280 0.000002 NO RMS Force 0.003312 0.000001 NO Maximum Displacement 0.031515 0.000006 NO RMS Displacement 0.003188 0.000004 NO Predicted change in Energy=-1.052469D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.865682 8.175876 6.737332 2 9 0 -1.878168 10.878799 2.961733 3 9 0 2.393318 9.434480 -0.060259 4 8 0 1.177477 8.343512 4.442717 5 7 0 1.092818 11.259342 4.978928 6 7 0 2.343723 11.012358 5.446302 7 7 0 2.308049 12.914543 4.194530 8 7 0 -0.469186 7.283407 6.508440 9 7 0 3.553408 3.966420 12.087156 10 6 0 3.022882 12.036375 4.946583 11 6 0 1.097666 12.385365 4.234365 12 6 0 0.007991 10.329285 5.196376 13 6 0 0.037008 9.136815 4.206477 14 6 0 -1.261449 8.282603 4.387777 15 6 0 -1.238222 7.052673 3.482060 16 6 0 -1.413187 7.871960 5.822265 17 6 0 -2.130439 7.456639 8.106821 18 6 0 -0.853282 7.040964 7.810387 19 6 0 2.799631 4.491877 11.356838 20 6 0 0.078832 6.386315 8.729680 21 6 0 -0.210193 6.268283 10.098429 22 6 0 0.674683 5.647467 10.961990 23 6 0 1.883888 5.128799 10.471448 24 6 0 2.184915 5.243013 9.106017 25 6 0 1.290142 5.864335 8.250727 26 6 0 0.144978 9.646207 2.779125 27 6 0 1.238200 9.301599 1.982497 28 6 0 1.326996 9.782960 0.685176 29 6 0 0.360383 10.606085 0.127654 30 6 0 -0.730821 10.962468 0.913007 31 6 0 -0.815838 10.482165 2.209481 32 1 0 4.079897 12.153720 5.142063 33 1 0 0.201605 12.780627 3.774462 34 1 0 1.048383 7.925596 5.311993 35 1 0 -2.116619 8.910735 4.119733 36 1 0 -2.676340 7.359740 9.034189 37 1 0 -1.134802 6.674203 10.496951 38 1 0 0.442475 5.563714 12.018256 39 1 0 3.118311 4.841770 8.725671 40 1 0 1.520083 5.947985 7.194113 41 1 0 2.011102 8.657272 2.381672 42 1 0 0.465111 10.961056 -0.890937 43 1 0 -1.512213 11.612008 0.535408 44 1 0 -0.928798 10.882951 5.102541 45 1 0 0.086230 9.955665 6.220341 46 1 0 -0.376779 6.424014 3.717785 47 1 0 -2.146756 6.460306 3.611747 48 1 0 -1.170775 7.348656 2.431912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.747222 0.000000 3 F 8.686104 5.428083 0.000000 4 O 4.651934 4.237683 4.790122 0.000000 5 N 5.316904 3.611184 5.514964 2.965932 0.000000 6 N 6.070444 4.900540 5.728384 3.080593 1.358014 7 N 7.462459 4.815440 5.497394 4.715307 2.198126 8 N 2.567505 5.243205 7.481234 2.846495 4.537326 9 N 9.356541 12.671083 13.371805 9.123674 10.477028 10 C 7.265357 5.412939 5.677559 4.158923 2.080859 11 C 6.300219 3.570003 5.369379 4.048006 1.349935 12 C 3.907647 2.975431 5.841461 2.424663 1.445386 13 C 3.969160 2.872593 4.883220 1.409187 2.493299 14 C 2.846992 3.025587 5.871044 2.440305 3.840965 15 C 3.808806 3.914014 5.604383 2.902538 5.036907 16 C 1.743402 4.176114 7.178791 2.972718 4.297166 17 C 1.712713 6.184396 9.543450 5.015427 5.885037 18 C 2.547396 6.268079 8.844003 4.142682 5.440513 19 C 8.185808 11.539166 12.447671 8.079081 9.454604 20 C 3.980220 7.568453 9.587032 4.838977 6.232392 21 C 4.689084 8.658604 10.954543 6.182175 7.267586 22 C 6.064221 9.893836 11.780711 7.072650 8.213709 23 C 6.766588 10.178967 11.389260 6.868696 8.269046 24 C 6.302451 9.274856 10.081292 5.689851 7.377111 25 C 4.990437 7.947105 9.112377 4.545322 6.312662 26 C 5.185879 2.376078 3.627942 2.351724 2.887861 27 C 6.381030 3.627425 2.350491 2.640890 3.582247 28 C 7.535904 4.081256 1.346905 4.026596 4.546520 29 C 7.746048 3.621807 2.353889 4.940309 4.949552 30 C 6.800403 2.349614 3.611404 4.791595 4.466039 31 C 5.479257 1.360789 4.067928 3.678924 3.452073 32 H 8.161445 6.471305 6.107615 4.840538 3.122365 33 H 6.276191 2.933076 5.541244 4.592045 2.135254 34 H 4.173024 4.775963 5.739919 0.973118 3.350637 35 H 2.820095 2.295887 6.171399 3.358143 4.068742 36 H 2.444889 7.063680 10.616730 6.074646 6.771898 37 H 4.402920 8.660874 11.468280 6.692307 7.512282 38 H 6.756883 10.754354 12.832737 8.102858 9.078286 39 H 7.132877 9.727975 9.940381 5.862826 7.702333 40 H 4.940353 7.333081 8.095931 3.664166 5.770626 41 H 6.556412 4.516423 2.590978 2.245280 3.789427 42 H 8.777350 4.510076 2.595851 5.983883 5.910863 43 H 7.218222 2.560971 4.511055 5.760604 5.162890 44 H 3.708411 2.341875 6.307854 3.364597 2.060068 45 H 3.485499 3.915298 6.711201 2.636248 2.062499 46 H 4.287344 4.761396 5.568658 2.574045 5.208704 47 H 3.637213 4.474119 6.552984 3.909923 5.949351 48 H 4.700387 3.639096 4.823311 3.247670 5.186965 6 7 8 9 10 6 N 0.000000 7 N 2.277392 0.000000 8 N 4.790164 6.691556 0.000000 9 N 9.757536 11.996390 7.635819 0.000000 10 C 1.326494 1.359319 6.101200 10.788578 0.000000 11 C 2.215084 1.321606 5.801415 11.771815 2.082187 12 C 2.446364 3.602433 3.350609 10.026908 3.473632 13 C 3.221144 4.407834 2.998398 10.059978 4.227370 14 C 4.644277 5.850943 2.474528 10.054488 5.723510 15 C 5.689260 6.888046 3.131075 10.321451 6.718565 16 C 4.910990 6.474934 1.307046 8.897706 6.147185 17 C 6.303937 8.049529 2.311837 7.767291 7.584049 18 C 5.619760 7.587316 1.378903 6.867495 6.941192 19 C 8.812432 11.067142 6.479565 1.173733 9.902558 20 C 6.108239 8.255590 2.457439 5.403814 7.409618 21 C 7.118358 9.239608 3.739729 4.839246 8.382433 22 C 7.873408 10.063638 4.880455 3.518376 9.083904 23 C 7.751116 10.009866 5.087702 2.597872 8.918298 24 C 6.834038 9.109899 4.237319 3.519893 8.009548 25 C 5.956254 8.197213 2.853868 4.841760 7.212061 26 C 3.716811 4.167046 4.457333 11.424395 4.323553 27 C 4.018311 4.369328 5.241415 11.658836 4.410204 28 C 5.021302 4.804668 6.586687 12.992082 5.110137 29 C 5.690933 5.065754 7.241741 14.046717 5.688296 30 C 5.477780 4.879930 6.701703 13.862212 5.613671 31 C 4.554222 4.428945 5.369662 12.614028 4.964178 32 H 2.099897 2.148514 6.803021 10.749111 1.081324 33 H 3.241990 2.152091 6.176085 12.570828 3.144421 34 H 3.350230 5.265460 2.036396 8.237297 4.575005 35 H 5.106002 5.967727 3.326884 10.957887 6.071884 36 H 7.170466 8.895071 3.355110 7.723017 8.429743 37 H 7.511909 9.513968 4.089302 5.642708 8.766174 38 H 8.746030 10.896135 5.843505 3.497713 9.927860 39 H 7.030676 9.292870 4.873176 3.500732 8.127297 40 H 5.420434 7.625702 2.492126 5.657108 6.661704 41 H 3.879308 4.636701 5.006951 10.889409 4.361286 42 H 6.610024 5.751044 8.315575 15.062981 6.463369 43 H 6.272536 5.447951 7.449953 14.749861 6.340792 44 H 3.293070 3.927980 3.891595 10.803398 4.119525 45 H 2.609984 4.218454 2.744531 9.072590 3.817819 46 H 5.607299 7.040068 2.921447 9.567262 6.675795 47 H 6.652156 7.863975 3.447110 10.513985 7.720071 48 H 5.904316 6.796185 4.136975 11.268591 6.773849 11 12 13 14 15 11 C 0.000000 12 C 2.518000 0.000000 13 C 3.417433 1.550073 0.000000 14 C 4.735147 2.540515 1.564780 0.000000 15 C 5.870259 3.902321 2.548458 1.527609 0.000000 16 C 5.403391 2.906876 2.512707 1.499803 2.485640 17 C 7.050455 4.614723 4.767966 3.907513 4.727331 18 C 6.719877 4.288111 4.263024 3.663677 4.345427 19 C 10.767240 8.934197 8.962991 8.912339 9.212712 20 C 7.565348 5.294929 5.293994 4.923859 5.451255 21 C 8.574173 6.369417 6.557796 6.146070 6.741547 22 C 9.530956 7.456957 7.630147 7.342536 7.847494 23 C 9.600890 7.641362 7.663225 7.539938 7.893060 24 C 8.713685 6.774545 6.616699 6.586223 6.828004 25 C 7.661073 5.559563 5.351208 5.223123 5.526749 26 C 3.244738 2.515644 1.519365 2.534800 3.022214 27 C 3.821030 3.591458 2.533003 3.615518 3.665927 28 C 4.407022 4.731719 3.805408 4.760291 4.675187 29 C 4.535912 5.088491 4.347427 5.116401 5.141432 30 C 4.049620 4.392495 3.843112 4.420098 4.705740 31 C 3.373992 3.102194 2.554467 3.127557 3.682293 32 H 3.125903 4.462278 5.130496 6.639613 7.553719 33 H 1.081975 2.840494 3.673023 4.769581 5.913380 34 H 4.588382 2.621736 1.926680 2.513355 3.056012 35 H 4.734746 2.772257 2.167197 1.094401 2.151883 36 H 7.908119 5.545506 5.816103 4.943960 5.743571 37 H 8.764774 6.539243 6.856214 6.318624 7.025855 38 H 10.370784 8.332917 8.599730 8.277677 8.826573 39 H 9.008921 7.227921 6.954492 7.059671 7.166793 40 H 7.097775 5.047095 4.614556 4.589432 4.754779 41 H 4.262103 3.838052 2.730737 3.856738 3.787307 42 H 5.357005 6.137057 5.430907 6.166030 6.107364 43 H 4.592585 5.067644 4.690779 5.097898 5.435565 44 H 2.667870 1.092211 2.187396 2.717233 4.170460 45 H 3.297051 1.092803 2.174531 2.823768 4.204725 46 H 6.162673 4.193497 2.787351 2.164690 1.092182 47 H 6.783823 4.703508 3.505172 2.169506 1.092315 48 H 5.810602 4.232717 2.793802 2.169305 1.093144 16 17 18 19 20 16 C 0.000000 17 C 2.430255 0.000000 18 C 2.226360 1.375423 0.000000 19 C 7.733324 6.607421 5.693763 0.000000 20 C 3.589753 2.532672 1.463729 4.230082 0.000000 21 C 4.722770 3.010986 2.499147 3.714600 1.403902 22 C 5.976985 4.392471 3.769498 2.450856 2.425725 23 C 6.325388 5.208177 4.269627 1.424139 2.805944 24 C 5.535407 4.951850 3.760576 2.451178 2.425769 25 C 4.151623 3.775780 2.484476 3.716198 1.403257 26 C 3.851822 6.193229 5.753035 10.353331 6.785306 27 C 4.880322 7.229036 6.591591 10.651280 7.440934 28 C 6.127823 8.511548 7.939823 12.002024 8.820950 29 C 6.561219 8.932543 8.556136 13.016453 9.585437 30 C 5.841034 8.124084 7.935178 12.783045 9.093795 31 C 4.496910 6.757263 6.573691 11.516480 7.751737 32 H 6.997865 8.331904 7.589234 9.948183 7.883050 33 H 5.558423 7.249319 7.095436 11.530202 8.090519 34 H 2.514474 4.258626 3.262036 7.169202 3.871693 35 H 2.114825 4.243991 4.325852 9.801608 5.695992 36 H 3.489180 1.080467 2.218750 6.603454 2.937900 37 H 4.833716 2.704851 2.726058 4.580580 2.163108 38 H 6.867444 5.049988 4.644074 2.672544 3.409346 39 H 6.176269 5.896600 4.631172 2.673391 3.409408 40 H 3.766660 4.054058 2.684634 4.591924 2.151117 41 H 4.917332 7.167372 6.347291 9.926022 7.013425 42 H 7.624801 9.998873 9.634226 14.046645 10.659912 43 H 6.476776 8.658845 8.617073 13.652531 9.848116 44 H 3.133481 4.712670 4.700957 9.688304 5.864401 45 H 2.597795 3.836347 3.450566 7.974906 4.363152 46 H 2.756724 4.837900 4.166182 8.495755 5.032702 47 H 2.723469 4.604199 4.431571 9.398292 5.581394 48 H 3.439055 5.756493 5.396616 10.177407 6.492265 21 22 23 24 25 21 C 0.000000 22 C 1.383530 0.000000 23 C 2.413035 1.404216 0.000000 24 C 2.787939 2.426730 1.402876 0.000000 25 C 2.414163 2.788686 2.413534 1.384985 0.000000 26 C 8.068998 9.123036 9.088598 7.973646 6.749250 27 C 8.784486 9.710897 9.481110 8.253056 7.148999 28 C 10.164902 11.096879 10.850919 9.605088 8.520243 29 C 10.888455 11.919292 11.803211 10.616143 9.451612 30 C 10.328524 11.454551 11.499225 10.408608 9.160643 31 C 8.964324 10.109519 10.208189 9.165994 7.890256 32 H 8.809586 9.370078 9.087040 8.189125 7.550025 33 H 9.086956 10.137374 10.306802 9.443233 8.310051 34 H 5.219260 6.103441 5.927910 4.783575 3.597694 35 H 6.808952 8.078166 8.405437 7.537799 6.160494 36 H 2.899270 4.228198 5.276219 5.302594 4.310804 37 H 1.085584 2.131827 3.391373 3.873438 3.403199 38 H 2.146656 1.084728 2.158573 3.408824 3.873395 39 H 3.872769 3.409045 2.157295 1.084844 2.147886 40 H 3.395806 3.873229 3.397696 2.143447 1.084575 41 H 8.377933 9.190582 8.826708 7.543487 6.539578 42 H 11.968471 12.991151 12.850366 11.644434 10.498916 43 H 11.031864 12.209499 12.340598 11.299921 10.020732 44 H 6.838893 8.019638 8.357429 7.584981 6.326237 45 H 5.359498 6.433512 6.678481 5.911066 4.723436 46 H 6.384717 7.361189 7.238795 6.081948 4.862039 47 H 6.772311 7.915005 8.066876 7.101562 5.804101 48 H 7.801628 8.891681 8.882165 7.761319 6.489832 26 27 28 29 30 26 C 0.000000 27 C 1.395889 0.000000 28 C 2.408421 1.386591 0.000000 29 C 2.828085 2.431603 1.386617 0.000000 30 C 2.445805 2.789147 2.382804 1.390868 0.000000 31 C 1.395165 2.379985 2.721053 2.394339 1.385195 32 H 5.230170 5.117879 5.750026 6.432282 6.515136 33 H 3.289147 4.048370 4.449291 4.248888 3.516112 34 H 3.192501 3.607624 4.993481 5.876711 5.633758 35 H 2.730013 3.996919 4.941198 4.994642 4.051313 36 H 7.232814 8.295830 9.571035 9.954236 9.094960 37 H 8.368721 9.221186 10.582804 11.190067 10.507350 38 H 10.105286 10.738782 12.125309 12.915831 12.403618 39 H 8.202727 8.300319 9.605921 10.712582 10.645022 40 H 5.921139 6.203800 7.557154 8.542696 8.346491 41 H 2.149042 1.082532 2.147853 3.406368 3.871569 42 H 3.911606 3.407064 2.148229 1.083742 2.164363 43 H 3.412465 3.872574 3.380674 2.164431 1.084000 44 H 2.842674 4.114757 5.080522 5.146664 4.194963 45 H 3.455602 4.440063 5.675154 6.133437 5.463426 46 H 3.396445 3.728254 4.835503 5.560771 5.346933 47 H 4.011891 4.710131 5.627771 5.967591 5.436684 48 H 2.670300 3.133547 3.900741 4.273745 3.944651 31 32 33 34 35 31 C 0.000000 32 H 5.946625 0.000000 33 H 2.960960 4.159867 0.000000 34 H 4.431358 5.205380 5.162592 0.000000 35 H 2.794724 7.068162 4.524317 3.522672 0.000000 36 H 7.732247 9.153012 8.082903 5.296084 5.183701 37 H 9.126033 9.267849 9.179666 5.763339 6.828979 38 H 11.044754 10.195148 10.959106 7.135796 8.951994 39 H 9.473770 8.199482 9.800362 5.044580 8.073143 40 H 7.131751 7.019594 7.753542 2.770529 5.608503 41 H 3.369195 4.911702 4.713407 3.170009 4.485887 42 H 3.388621 7.133457 5.014600 6.930408 5.997995 43 H 2.136353 7.265425 3.846337 6.554543 4.528749 44 H 2.922873 5.167536 2.577359 3.563574 2.503292 45 H 4.144626 4.684390 3.738456 2.423224 3.218225 46 H 4.351590 7.397300 6.383124 2.612916 3.061435 47 H 4.462403 8.574849 6.744460 3.904718 2.502711 48 H 3.161381 7.615976 5.761265 3.681356 2.486654 36 37 38 39 40 36 H 0.000000 37 H 2.232930 0.000000 38 H 4.675188 2.456697 0.000000 39 H 6.325610 4.958247 4.303768 0.000000 40 H 4.794674 4.299366 4.957949 2.474614 0.000000 41 H 8.240855 8.926760 10.241800 7.485339 5.544450 42 H 11.015730 12.272767 13.992108 11.703174 9.571409 43 H 9.574249 11.124599 13.124728 11.591302 9.252801 44 H 5.561005 6.845119 8.831862 8.124163 5.892842 45 H 4.721055 5.527052 7.282305 6.451520 4.366425 46 H 5.867513 6.826000 8.385053 6.308571 3.988677 47 H 5.521985 6.962459 8.841799 7.516170 5.151847 48 H 6.771773 8.093271 9.883653 8.018238 5.646340 41 42 43 44 45 41 H 0.000000 42 H 4.290393 0.000000 43 H 4.955089 2.523491 0.000000 44 H 4.582553 6.153930 4.661609 0.000000 45 H 4.486239 7.191984 6.133266 1.771896 0.000000 46 H 3.531942 6.521797 6.191285 4.701531 4.353127 47 H 4.860815 6.881334 6.033783 4.823451 4.899849 48 H 3.440834 5.173671 4.678619 4.436446 4.767467 46 47 48 46 H 0.000000 47 H 1.773522 0.000000 48 H 1.771683 1.770230 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2415007 0.0699847 0.0647523 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.4987914522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000491 -0.000236 0.000312 Rot= 1.000000 -0.000000 -0.000015 -0.000015 Ang= -0.00 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 3.77D-15 for 3097. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1282 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2439 1406. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28487295 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 -0.000111443 -0.000321467 -0.000093680 2 9 -0.000119814 -0.000150203 -0.000092192 3 9 -0.000002706 -0.000074835 -0.000048174 4 8 0.000297659 0.000502335 0.000582886 5 7 -0.000700852 0.000155128 0.000303595 6 7 0.000168552 0.000141708 -0.000215145 7 7 0.000677948 0.000152515 -0.000030157 8 7 0.000005955 0.000108512 -0.000005254 9 7 -0.006700951 0.004684819 -0.006492386 10 6 0.000620107 -0.000103037 -0.000093641 11 6 -0.000875938 0.000064797 0.000442532 12 6 -0.000039123 0.000023605 -0.000256525 13 6 0.000274988 0.000146048 0.000055743 14 6 -0.000135610 -0.000212613 -0.000060009 15 6 -0.000243158 0.000028257 -0.000049464 16 6 0.000236724 0.000569188 0.000213017 17 6 -0.000083668 -0.000213859 -0.000078581 18 6 -0.000057451 -0.000037883 -0.000021086 19 6 0.006552569 -0.004621138 0.006346832 20 6 -0.000016465 0.000155844 -0.000044325 21 6 -0.000085575 -0.000208479 0.000147000 22 6 -0.000224659 0.000156053 0.000087512 23 6 0.000252869 -0.000187388 0.000225434 24 6 0.000033664 0.000002376 -0.000266681 25 6 0.000188315 -0.000071143 -0.000020012 26 6 -0.000393323 -0.001097509 -0.000371253 27 6 -0.000179589 -0.000232092 -0.000013643 28 6 0.000039058 -0.000028867 0.000034592 29 6 -0.000072551 0.000224660 0.000070095 30 6 0.000115152 0.000106614 -0.000000170 31 6 0.000254212 0.000567716 0.000115823 32 1 0.000034248 0.000042448 0.000048743 33 1 0.000016867 -0.000261563 -0.000352459 34 1 -0.000251487 -0.000386688 -0.000380769 35 1 0.000095750 0.000119939 0.000047699 36 1 0.000054045 0.000142723 0.000050635 37 1 0.000055731 0.000087689 0.000030486 38 1 -0.000007828 -0.000003210 -0.000004532 39 1 0.000003206 0.000013103 -0.000006055 40 1 0.000018999 -0.000000631 0.000002714 41 1 0.000122071 0.000183887 0.000091853 42 1 -0.000001519 0.000018778 0.000009387 43 1 -0.000025618 -0.000038726 -0.000021071 44 1 -0.000056383 -0.000088195 0.000106092 45 1 0.000170898 -0.000036631 -0.000026786 46 1 0.000039355 0.000030872 -0.000048036 47 1 0.000047030 -0.000055964 0.000076844 48 1 0.000009740 0.000002508 0.000002575 ------------------------------------------------------------------- Cartesian Forces: Max 0.006700951 RMS 0.001238997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010441368 RMS 0.000657931 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 Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 ITU= 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00337223 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29455 -0.00001 0.00000 -0.00005 -0.00005 3.29450 R2 3.23656 -0.00001 0.00000 -0.00006 -0.00006 3.23650 R3 2.57152 -0.00000 0.00000 -0.00001 -0.00001 2.57151 R4 2.54528 0.00005 0.00000 0.00022 0.00022 2.54550 R5 2.66298 0.00001 0.00000 0.00003 0.00003 2.66301 R6 1.83893 -0.00014 0.00000 -0.00067 -0.00067 1.83825 R7 2.56628 0.00044 0.00000 0.00209 0.00209 2.56837 R8 2.55101 -0.00002 0.00000 -0.00008 -0.00008 2.55093 R9 2.73138 0.00006 0.00000 0.00030 0.00030 2.73169 R10 2.50671 0.00013 0.00000 0.00061 0.00061 2.50732 R11 2.56874 0.00009 0.00000 0.00043 0.00043 2.56917 R12 2.49747 0.00094 0.00000 0.00448 0.00448 2.50196 R13 2.46996 -0.00004 0.00000 -0.00021 -0.00021 2.46975 R14 2.60575 -0.00000 0.00000 -0.00000 -0.00000 2.60575 R15 2.21803 -0.01044 0.00000 -0.05000 -0.05000 2.16803 R16 2.04341 0.00005 0.00000 0.00023 0.00023 2.04363 R17 2.04464 0.00004 0.00000 0.00019 0.00019 2.04483 R18 2.92921 0.00003 0.00000 0.00013 0.00013 2.92935 R19 2.06398 -0.00001 0.00000 -0.00003 -0.00003 2.06395 R20 2.06510 -0.00000 0.00000 -0.00000 -0.00000 2.06510 R21 2.95701 -0.00001 0.00000 -0.00003 -0.00003 2.95697 R22 2.87118 0.00002 0.00000 0.00009 0.00009 2.87128 R23 2.88676 0.00001 0.00000 0.00003 0.00003 2.88679 R24 2.83422 -0.00001 0.00000 -0.00005 -0.00005 2.83416 R25 2.06812 -0.00002 0.00000 -0.00009 -0.00009 2.06803 R26 2.06393 0.00000 0.00000 0.00002 0.00002 2.06394 R27 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.59917 -0.00000 0.00000 -0.00002 -0.00002 2.59915 R30 2.04179 0.00000 0.00000 0.00001 0.00001 2.04180 R31 2.76605 0.00003 0.00000 0.00016 0.00016 2.76620 R32 2.69123 -0.00022 0.00000 -0.00104 -0.00104 2.69020 R33 2.65299 0.00016 0.00000 0.00078 0.00078 2.65377 R34 2.65177 0.00019 0.00000 0.00091 0.00091 2.65268 R35 2.61449 -0.00008 0.00000 -0.00038 -0.00038 2.61411 R36 2.05146 -0.00000 0.00000 -0.00001 -0.00001 2.05145 R37 2.65358 0.00024 0.00000 0.00113 0.00113 2.65471 R38 2.04984 -0.00000 0.00000 -0.00001 -0.00001 2.04983 R39 2.65105 0.00022 0.00000 0.00103 0.00103 2.65209 R40 2.61724 -0.00007 0.00000 -0.00035 -0.00035 2.61689 R41 2.05006 -0.00000 0.00000 -0.00001 -0.00001 2.05005 R42 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R43 2.63785 -0.00007 0.00000 -0.00033 -0.00033 2.63752 R44 2.63648 0.00017 0.00000 0.00081 0.00081 2.63730 R45 2.62028 0.00004 0.00000 0.00021 0.00021 2.62048 R46 2.04569 0.00001 0.00000 0.00006 0.00006 2.04575 R47 2.62033 0.00012 0.00000 0.00058 0.00058 2.62091 R48 2.62836 -0.00010 0.00000 -0.00049 -0.00049 2.62787 R49 2.04798 -0.00000 0.00000 -0.00001 -0.00001 2.04796 R50 2.61764 -0.00001 0.00000 -0.00004 -0.00004 2.61760 R51 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 A1 1.55963 -0.00000 0.00000 -0.00000 -0.00000 1.55963 A2 1.85892 -0.00002 0.00000 -0.00009 -0.00009 1.85883 A3 1.91582 -0.00020 0.00000 -0.00097 -0.00097 1.91486 A4 2.12063 0.00016 0.00000 0.00079 0.00079 2.12141 A5 2.24261 0.00003 0.00000 0.00012 0.00012 2.24273 A6 1.77375 0.00044 0.00000 0.00210 0.00210 1.77585 A7 1.77855 0.00016 0.00000 0.00077 0.00077 1.77932 A8 1.95376 0.00000 0.00000 0.00001 0.00001 1.95378 A9 2.02406 -0.00031 0.00000 -0.00148 -0.00148 2.02257 A10 2.11315 0.00016 0.00000 0.00078 0.00078 2.11394 A11 2.14595 0.00015 0.00000 0.00070 0.00070 2.14665 A12 1.93254 -0.00009 0.00000 -0.00041 -0.00041 1.93213 A13 2.13671 -0.00001 0.00000 -0.00006 -0.00006 2.13665 A14 2.21353 0.00011 0.00000 0.00052 0.00052 2.21405 A15 1.96589 -0.00000 0.00000 -0.00000 -0.00000 1.96589 A16 1.88035 -0.00000 0.00000 -0.00002 -0.00002 1.88032 A17 1.88307 0.00002 0.00000 0.00010 0.00010 1.88317 A18 1.92961 -0.00001 0.00000 -0.00005 -0.00005 1.92956 A19 1.91137 -0.00002 0.00000 -0.00009 -0.00009 1.91128 A20 1.89148 0.00002 0.00000 0.00007 0.00007 1.89156 A21 1.91896 -0.00001 0.00000 -0.00007 -0.00007 1.91888 A22 1.92285 0.00002 0.00000 0.00008 0.00008 1.92293 A23 1.86368 0.00000 0.00000 0.00001 0.00001 1.86369 A24 1.90756 -0.00001 0.00000 -0.00005 -0.00005 1.90751 A25 1.92128 -0.00000 0.00000 -0.00002 -0.00002 1.92126 A26 1.92926 0.00001 0.00000 0.00005 0.00005 1.92931 A27 1.93715 0.00001 0.00000 0.00005 0.00005 1.93720 A28 1.92222 0.00001 0.00000 0.00005 0.00005 1.92228 A29 1.88254 0.00000 0.00000 0.00002 0.00002 1.88256 A30 1.92642 -0.00003 0.00000 -0.00014 -0.00014 1.92628 A31 1.90580 -0.00000 0.00000 -0.00001 -0.00001 1.90579 A32 1.88846 0.00001 0.00000 0.00003 0.00003 1.88849 A33 1.92566 -0.00001 0.00000 -0.00005 -0.00005 1.92561 A34 1.93220 0.00001 0.00000 0.00007 0.00007 1.93227 A35 1.93105 -0.00000 0.00000 -0.00000 -0.00000 1.93105 A36 1.89469 -0.00001 0.00000 -0.00006 -0.00006 1.89463 A37 1.89075 -0.00002 0.00000 -0.00011 -0.00011 1.89065 A38 1.88832 0.00003 0.00000 0.00015 0.00015 1.88847 A39 1.98742 0.00001 0.00000 0.00003 0.00003 1.98745 A40 2.13954 0.00002 0.00000 0.00009 0.00009 2.13964 A41 2.15596 -0.00002 0.00000 -0.00010 -0.00010 2.15586 A42 1.93178 -0.00001 0.00000 -0.00003 -0.00003 1.93175 A43 2.10258 0.00000 0.00000 0.00000 0.00000 2.10258 A44 2.24853 0.00001 0.00000 0.00003 0.00003 2.24856 A45 1.99216 -0.00000 0.00000 -0.00001 -0.00001 1.99215 A46 2.08777 0.00001 0.00000 0.00003 0.00003 2.08780 A47 2.20324 -0.00000 0.00000 -0.00002 -0.00002 2.20322 A48 2.11627 -0.00002 0.00000 -0.00010 -0.00010 2.11617 A49 2.09636 -0.00001 0.00000 -0.00004 -0.00004 2.09632 A50 2.07055 0.00003 0.00000 0.00014 0.00014 2.07069 A51 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A52 2.09650 0.00001 0.00000 0.00007 0.00007 2.09656 A53 2.07532 -0.00001 0.00000 -0.00007 -0.00007 2.07525 A54 2.09261 -0.00003 0.00000 -0.00012 -0.00012 2.09249 A55 2.10079 0.00000 0.00000 0.00002 0.00002 2.10081 A56 2.08977 0.00002 0.00000 0.00010 0.00010 2.08988 A57 2.09639 -0.00001 0.00000 -0.00007 -0.00007 2.09632 A58 2.09849 -0.00001 0.00000 -0.00005 -0.00005 2.09844 A59 2.08831 0.00003 0.00000 0.00012 0.00012 2.08843 A60 2.09319 -0.00003 0.00000 -0.00015 -0.00015 2.09304 A61 2.08950 0.00002 0.00000 0.00011 0.00011 2.08961 A62 2.10050 0.00001 0.00000 0.00004 0.00004 2.10053 A63 2.11038 0.00000 0.00000 0.00001 0.00001 2.11039 A64 2.07926 0.00002 0.00000 0.00008 0.00008 2.07934 A65 2.09353 -0.00002 0.00000 -0.00009 -0.00009 2.09345 A66 2.10484 -0.00007 0.00000 -0.00032 -0.00032 2.10452 A67 2.13592 0.00008 0.00000 0.00039 0.00039 2.13631 A68 2.04234 -0.00002 0.00000 -0.00009 -0.00009 2.04225 A69 2.09255 -0.00001 0.00000 -0.00006 -0.00006 2.09250 A70 2.08940 -0.00000 0.00000 -0.00002 -0.00002 2.08938 A71 2.10123 0.00002 0.00000 0.00008 0.00008 2.10130 A72 2.06996 -0.00001 0.00000 -0.00004 -0.00004 2.06992 A73 2.07481 0.00000 0.00000 0.00001 0.00001 2.07482 A74 2.13841 0.00001 0.00000 0.00003 0.00003 2.13844 A75 2.06234 0.00001 0.00000 0.00005 0.00005 2.06239 A76 2.10015 0.00000 0.00000 0.00002 0.00002 2.10017 A77 2.12069 -0.00001 0.00000 -0.00007 -0.00007 2.12062 A78 2.08035 -0.00001 0.00000 -0.00003 -0.00003 2.08033 A79 2.12044 -0.00000 0.00000 -0.00001 -0.00001 2.12043 A80 2.08238 0.00001 0.00000 0.00004 0.00004 2.08242 A81 2.07895 0.00004 0.00000 0.00017 0.00017 2.07912 A82 2.05358 -0.00005 0.00000 -0.00026 -0.00026 2.05333 A83 2.15034 0.00002 0.00000 0.00009 0.00009 2.15043 A84 3.14077 -0.00001 0.00000 -0.00006 -0.00006 3.14071 A85 3.14242 -0.00002 0.00000 -0.00009 -0.00009 3.14233 D1 -0.00308 0.00004 0.00000 0.00020 0.00020 -0.00288 D2 -3.12089 -0.00019 0.00000 -0.00090 -0.00090 -3.12180 D3 0.00577 -0.00005 0.00000 -0.00022 -0.00022 0.00555 D4 -3.11179 -0.00007 0.00000 -0.00035 -0.00035 -3.11214 D5 1.18455 0.00034 0.00000 0.00163 0.00163 1.18619 D6 -0.91890 0.00035 0.00000 0.00169 0.00169 -0.91721 D7 -3.01464 0.00033 0.00000 0.00158 0.00158 -3.01306 D8 0.00850 -0.00003 0.00000 -0.00013 -0.00013 0.00838 D9 3.06043 -0.00016 0.00000 -0.00079 -0.00079 3.05965 D10 -0.01102 0.00004 0.00000 0.00020 0.00020 -0.01082 D11 -3.12415 -0.00028 0.00000 -0.00135 -0.00135 -3.12550 D12 -3.05491 0.00018 0.00000 0.00088 0.00088 -3.05403 D13 0.11514 -0.00014 0.00000 -0.00067 -0.00067 0.11447 D14 -1.39388 0.00006 0.00000 0.00029 0.00029 -1.39359 D15 2.75656 0.00008 0.00000 0.00037 0.00037 2.75692 D16 0.71785 0.00005 0.00000 0.00024 0.00024 0.71809 D17 1.63984 -0.00012 0.00000 -0.00055 -0.00055 1.63929 D18 -0.49291 -0.00010 0.00000 -0.00048 -0.00048 -0.49339 D19 -2.53162 -0.00013 0.00000 -0.00061 -0.00061 -2.53222 D20 -0.00367 0.00001 0.00000 0.00004 0.00004 -0.00363 D21 3.13036 -0.00004 0.00000 -0.00018 -0.00018 3.13017 D22 -0.00259 0.00001 0.00000 0.00007 0.00007 -0.00252 D23 -3.13645 0.00006 0.00000 0.00030 0.00030 -3.13616 D24 0.00801 -0.00003 0.00000 -0.00015 -0.00015 0.00786 D25 3.11959 0.00031 0.00000 0.00148 0.00148 3.12106 D26 -0.00054 -0.00002 0.00000 -0.00011 -0.00011 -0.00066 D27 3.11701 0.00021 0.00000 0.00100 0.00100 3.11802 D28 0.00519 -0.00001 0.00000 -0.00007 -0.00007 0.00512 D29 -3.14147 -0.00005 0.00000 -0.00026 -0.00026 3.14146 D30 1.15394 0.00011 0.00000 0.00051 0.00051 1.15444 D31 -3.01658 0.00011 0.00000 0.00052 0.00052 -3.01606 D32 -0.89452 0.00011 0.00000 0.00055 0.00055 -0.89398 D33 -3.02453 0.00009 0.00000 0.00044 0.00044 -3.02409 D34 -0.91187 0.00010 0.00000 0.00046 0.00046 -0.91141 D35 1.21019 0.00010 0.00000 0.00049 0.00049 1.21068 D36 -0.94154 0.00009 0.00000 0.00045 0.00045 -0.94110 D37 1.17112 0.00010 0.00000 0.00046 0.00046 1.17158 D38 -2.99001 0.00010 0.00000 0.00049 0.00049 -2.98952 D39 -0.97791 -0.00003 0.00000 -0.00015 -0.00015 -0.97806 D40 1.16079 -0.00005 0.00000 -0.00025 -0.00025 1.16053 D41 -3.06494 -0.00004 0.00000 -0.00018 -0.00018 -3.06512 D42 -3.08820 -0.00002 0.00000 -0.00008 -0.00008 -3.08828 D43 -0.94950 -0.00004 0.00000 -0.00018 -0.00018 -0.94969 D44 1.10795 -0.00002 0.00000 -0.00011 -0.00011 1.10784 D45 1.07775 -0.00001 0.00000 -0.00006 -0.00006 1.07769 D46 -3.06673 -0.00003 0.00000 -0.00016 -0.00016 -3.06690 D47 -1.00928 -0.00002 0.00000 -0.00009 -0.00009 -1.00937 D48 -0.00225 -0.00003 0.00000 -0.00012 -0.00012 -0.00237 D49 -3.12914 0.00023 0.00000 0.00112 0.00112 -3.12802 D50 2.08024 -0.00004 0.00000 -0.00021 -0.00021 2.08003 D51 -1.04665 0.00021 0.00000 0.00103 0.00103 -1.04563 D52 -2.09386 -0.00005 0.00000 -0.00025 -0.00025 -2.09411 D53 1.06243 0.00021 0.00000 0.00099 0.00099 1.06342 D54 1.04456 -0.00005 0.00000 -0.00022 -0.00022 1.04434 D55 -3.14086 -0.00006 0.00000 -0.00028 -0.00028 -3.14114 D56 -1.04755 -0.00001 0.00000 -0.00005 -0.00005 -1.04760 D57 -1.09170 -0.00005 0.00000 -0.00023 -0.00023 -1.09193 D58 1.00606 -0.00006 0.00000 -0.00029 -0.00029 1.00577 D59 3.09937 -0.00001 0.00000 -0.00006 -0.00006 3.09931 D60 3.11763 -0.00003 0.00000 -0.00017 -0.00017 3.11746 D61 -1.06779 -0.00005 0.00000 -0.00023 -0.00023 -1.06803 D62 1.02552 0.00000 0.00000 0.00000 0.00000 1.02552 D63 2.20948 0.00026 0.00000 0.00125 0.00125 2.21072 D64 -0.90603 0.00001 0.00000 0.00004 0.00004 -0.90599 D65 -1.92871 0.00026 0.00000 0.00126 0.00126 -1.92745 D66 1.23897 0.00001 0.00000 0.00005 0.00005 1.23902 D67 0.15568 0.00025 0.00000 0.00118 0.00118 0.15686 D68 -2.95983 -0.00001 0.00000 -0.00003 -0.00003 -2.95986 D69 -0.00743 0.00004 0.00000 0.00021 0.00021 -0.00722 D70 3.13962 0.00009 0.00000 0.00042 0.00042 3.14004 D71 3.10757 0.00007 0.00000 0.00035 0.00035 3.10792 D72 -0.02856 0.00012 0.00000 0.00055 0.00055 -0.02801 D73 3.00505 0.00005 0.00000 0.00026 0.00026 3.00530 D74 -0.13373 -0.00001 0.00000 -0.00006 -0.00006 -0.13380 D75 -0.14227 0.00001 0.00000 0.00004 0.00004 -0.14223 D76 3.00213 -0.00006 0.00000 -0.00028 -0.00028 3.00185 D77 3.14077 -0.00007 0.00000 -0.00034 -0.00034 3.14042 D78 -0.01019 -0.00010 0.00000 -0.00050 -0.00050 -0.01069 D79 -0.00360 -0.00001 0.00000 -0.00003 -0.00003 -0.00363 D80 3.12863 -0.00004 0.00000 -0.00018 -0.00018 3.12844 D81 3.14029 0.00009 0.00000 0.00041 0.00041 3.14070 D82 -0.00645 0.00006 0.00000 0.00027 0.00027 -0.00618 D83 0.00144 0.00002 0.00000 0.00010 0.00010 0.00153 D84 3.13788 -0.00001 0.00000 -0.00004 -0.00004 3.13784 D85 0.00363 -0.00002 0.00000 -0.00010 -0.00010 0.00353 D86 3.13912 0.00000 0.00000 0.00001 0.00001 3.13912 D87 -3.12871 0.00001 0.00000 0.00006 0.00006 -3.12865 D88 0.00678 0.00003 0.00000 0.00016 0.00016 0.00694 D89 3.13881 0.00003 0.00000 0.00014 0.00014 3.13895 D90 -0.00146 0.00003 0.00000 0.00015 0.00015 -0.00131 D91 0.00328 0.00001 0.00000 0.00004 0.00004 0.00332 D92 -3.13699 0.00001 0.00000 0.00005 0.00005 -3.13694 D93 -3.14093 -0.00002 0.00000 -0.00008 -0.00008 -3.14101 D94 0.00245 -0.00001 0.00000 -0.00005 -0.00005 0.00241 D95 -0.00067 -0.00002 0.00000 -0.00008 -0.00008 -0.00075 D96 -3.14047 -0.00001 0.00000 -0.00005 -0.00005 -3.14052 D97 0.00066 -0.00001 0.00000 -0.00004 -0.00004 0.00061 D98 -3.13574 0.00002 0.00000 0.00009 0.00009 -3.13565 D99 3.14045 -0.00001 0.00000 -0.00007 -0.00007 3.14038 D100 0.00405 0.00001 0.00000 0.00007 0.00007 0.00411 D101 -3.13307 0.00024 0.00000 0.00115 0.00115 -3.13192 D102 0.01109 0.00009 0.00000 0.00042 0.00041 0.01151 D103 -0.00541 -0.00000 0.00000 -0.00002 -0.00002 -0.00543 D104 3.13875 -0.00016 0.00000 -0.00075 -0.00075 3.13800 D105 0.02119 -0.00032 0.00000 -0.00153 -0.00153 0.01966 D106 3.13511 -0.00027 0.00000 -0.00127 -0.00127 3.13384 D107 -3.10620 -0.00007 0.00000 -0.00034 -0.00034 -3.10653 D108 0.00772 -0.00002 0.00000 -0.00007 -0.00007 0.00764 D109 3.14112 0.00001 0.00000 0.00002 0.00002 3.14114 D110 -0.00208 0.00004 0.00000 0.00020 0.00020 -0.00188 D111 -0.00306 0.00016 0.00000 0.00076 0.00076 -0.00230 D112 3.13693 0.00019 0.00000 0.00093 0.00093 3.13786 D113 -3.13567 -0.00002 0.00000 -0.00009 -0.00009 -3.13576 D114 -0.00032 0.00001 0.00000 0.00007 0.00007 -0.00025 D115 0.00753 -0.00006 0.00000 -0.00027 -0.00027 0.00726 D116 -3.14031 -0.00002 0.00000 -0.00010 -0.00010 -3.14041 D117 -0.00525 0.00003 0.00000 0.00017 0.00017 -0.00508 D118 3.12964 0.00006 0.00000 0.00030 0.00030 3.12994 D119 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D120 -0.00563 0.00003 0.00000 0.00013 0.00013 -0.00550 D121 3.11192 0.00006 0.00000 0.00027 0.00027 3.11219 D122 -0.00237 0.00000 0.00000 0.00000 0.00000 -0.00237 D123 -0.02312 0.00003 0.00000 0.00014 0.00014 -0.02298 D124 -3.13741 -0.00003 0.00000 -0.00013 -0.00013 -3.13753 Item Value Threshold Converged? Maximum Force 0.010441 0.000002 NO RMS Force 0.000658 0.000001 NO Maximum Displacement 0.031716 0.000006 NO RMS Displacement 0.003372 0.000004 NO Predicted change in Energy=-1.132830D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.865748 8.174377 6.738501 2 9 0 -1.878736 10.878962 2.960820 3 9 0 2.394185 9.433917 -0.058829 4 8 0 1.177570 8.343807 4.443686 5 7 0 1.092038 11.260303 4.978140 6 7 0 2.344753 11.014771 5.444653 7 7 0 2.308904 12.915415 4.191620 8 7 0 -0.468573 7.283971 6.509657 9 7 0 3.536676 3.976253 12.070372 10 6 0 3.024875 12.038119 4.944016 11 6 0 1.096216 12.385676 4.232665 12 6 0 0.007706 10.329655 5.196596 13 6 0 0.036855 9.136705 4.207170 14 6 0 -1.261413 8.282361 4.389047 15 6 0 -1.238225 7.052041 3.483831 16 6 0 -1.412807 7.872105 5.823652 17 6 0 -2.130177 7.455288 8.107851 18 6 0 -0.852702 7.040621 7.811424 19 6 0 2.799996 4.490214 11.356661 20 6 0 0.079650 6.385894 8.730553 21 6 0 -0.209862 6.266743 10.099525 22 6 0 0.674795 5.645653 10.962790 23 6 0 1.884732 5.127431 10.471869 24 6 0 2.186308 5.242833 9.106098 25 6 0 1.291653 5.864534 8.251263 26 6 0 0.144591 9.645533 2.779547 27 6 0 1.237960 9.300808 1.983475 28 6 0 1.327540 9.782605 0.686253 29 6 0 0.361398 10.606621 0.128466 30 6 0 -0.729932 10.963050 0.913164 31 6 0 -0.815843 10.482300 2.209391 32 1 0 4.082093 12.155541 5.139007 33 1 0 0.199890 12.779736 3.772009 34 1 0 1.047953 7.925277 5.312189 35 1 0 -2.116717 8.910212 4.120959 36 1 0 -2.676089 7.357837 9.035163 37 1 0 -1.134629 6.672201 10.498137 38 1 0 0.442292 5.561047 12.018919 39 1 0 3.119894 4.842150 8.725638 40 1 0 1.521830 5.949022 7.194766 41 1 0 2.010774 8.656605 2.383110 42 1 0 0.466781 10.961954 -0.889923 43 1 0 -1.510927 11.612912 0.535290 44 1 0 -0.929409 10.882770 5.102920 45 1 0 0.086621 9.956435 6.220654 46 1 0 -0.376508 6.423732 3.719529 47 1 0 -2.146503 6.459417 3.614121 48 1 0 -1.171090 7.347597 2.433544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.749721 0.000000 3 F 8.686602 5.428102 0.000000 4 O 4.652236 4.238739 4.789690 0.000000 5 N 5.318448 3.611164 5.513831 2.966296 0.000000 6 N 6.073813 4.901605 5.726243 3.081932 1.359123 7 N 7.465994 4.816465 5.494945 4.716254 2.199720 8 N 2.567418 5.244689 7.480820 2.846274 4.537871 9 N 9.329744 12.647451 13.349491 9.099849 10.456261 10 C 7.269671 5.414990 5.675218 4.160626 2.083751 11 C 6.301700 3.569050 5.367917 4.048192 1.349894 12 C 3.908891 2.976423 5.840987 2.424675 1.445547 13 C 3.969738 2.873732 4.883041 1.409204 2.493487 14 C 2.847014 3.027087 5.871378 2.440368 3.841082 15 C 3.808064 3.915242 5.605193 2.902765 5.037118 16 C 1.743374 4.177809 7.178860 2.972686 4.297561 17 C 1.712680 6.186816 9.543558 5.015652 5.886927 18 C 2.547335 6.270085 8.843700 4.142700 5.441988 19 C 8.185420 11.541091 12.446618 8.079089 9.457101 20 C 3.980240 7.570519 9.586489 4.839017 6.234212 21 C 4.689272 8.661340 10.954643 6.182853 7.270431 22 C 6.064198 9.896442 11.780634 7.073298 8.216716 23 C 6.766755 10.181338 11.388633 6.869072 8.271731 24 C 6.302597 9.276582 10.079896 5.689612 7.378849 25 C 4.990771 7.948877 9.111186 4.545047 6.314072 26 C 5.186498 2.376565 3.627924 2.351785 2.887725 27 C 6.381187 3.627612 2.350655 2.640480 3.581751 28 C 7.536562 4.081159 1.347020 4.026280 4.545256 29 C 7.747442 3.621408 2.354260 4.940404 4.947775 30 C 6.802423 2.349407 3.611527 4.792032 4.464523 31 C 5.481009 1.360782 4.067949 3.679527 3.451271 32 H 8.165816 6.473457 6.105225 4.842422 3.125341 33 H 6.277543 2.931153 5.539382 4.591783 2.135265 34 H 4.172945 4.776892 5.739005 0.972762 3.352004 35 H 2.820289 2.297506 6.171964 3.358168 4.068636 36 H 2.444864 7.066239 10.616896 6.074906 6.774028 37 H 4.403199 8.663814 11.468615 6.693049 7.515257 38 H 6.756880 10.757163 12.832810 8.103613 9.081644 39 H 7.133046 9.729467 9.938704 5.862537 7.703806 40 H 4.940772 7.334471 8.094452 3.663599 5.771297 41 H 6.556100 4.516737 2.591194 2.244559 3.789130 42 H 8.778907 4.509608 2.596247 5.983920 5.908818 43 H 7.220727 2.560696 4.511197 5.761130 5.161267 44 H 3.709437 2.343039 6.307861 3.364562 2.060182 45 H 3.487174 3.916657 6.710424 2.635974 2.062711 46 H 4.286638 4.762499 5.569016 2.574149 5.208949 47 H 3.635953 4.475587 6.554088 3.910059 5.949556 48 H 4.699797 3.639962 4.824504 3.247969 5.187098 6 7 8 9 10 6 N 0.000000 7 N 2.276801 0.000000 8 N 4.792485 6.693342 0.000000 9 N 9.739691 11.978763 7.609505 0.000000 10 C 1.326817 1.359545 6.103879 10.772213 0.000000 11 C 2.215206 1.323978 5.801780 11.751761 2.084836 12 C 2.448001 3.604392 3.350696 10.003407 3.476486 13 C 3.222560 4.409206 2.998254 10.035385 4.229587 14 C 4.645945 5.852463 2.474342 10.028309 5.725904 15 C 5.690851 6.889285 3.130780 10.295088 6.720650 16 C 4.913171 6.476853 1.306936 8.871108 6.149996 17 C 6.307737 8.053278 2.311817 7.740703 7.588594 18 C 5.623095 7.590252 1.378902 6.840734 6.944971 19 C 8.816402 11.070817 6.479357 1.147274 9.906738 20 C 6.111820 8.258700 2.457533 5.376969 7.413492 21 C 7.123037 9.244044 3.740165 4.813225 8.387584 22 C 7.878200 10.068192 4.880755 3.493422 9.089122 23 C 7.755339 10.013697 5.088009 2.570864 8.922706 24 C 6.837145 9.112389 4.237469 3.494945 8.012617 25 C 5.959112 8.199415 2.854188 4.815738 7.214921 26 C 3.717300 4.167772 4.457204 11.400281 4.324978 27 C 4.017762 4.369006 5.240822 11.635312 4.410300 28 C 5.019494 4.802621 6.586443 12.968892 5.108506 29 C 5.688772 5.062858 7.242131 14.023313 5.686196 30 C 5.476381 4.877963 6.702586 13.838445 5.612674 31 C 4.554098 4.428693 5.370493 12.590156 4.964862 32 H 2.100744 2.149221 6.805839 10.735086 1.081443 33 H 3.242418 2.154628 6.176163 12.549832 3.147084 34 H 3.353239 5.267556 2.035941 8.213499 4.578126 35 H 5.107450 5.969318 3.326698 10.931513 6.074306 36 H 7.174523 8.899254 3.355110 7.697146 8.434661 37 H 7.516762 9.518812 4.089726 5.617932 8.771705 38 H 8.751196 10.901264 5.843809 3.476986 9.933602 39 H 7.033275 9.294763 4.873413 3.480048 8.129678 40 H 5.422353 7.626860 2.492623 5.632313 6.663492 41 H 3.878858 4.636492 5.005965 10.866330 4.361340 42 H 6.607301 5.747305 8.316023 15.039732 6.460405 43 H 6.271035 5.445766 7.451127 14.725997 6.339650 44 H 3.294593 3.930494 3.891353 10.779206 4.122674 45 H 2.611783 4.220317 2.744782 9.049015 3.820543 46 H 5.608828 7.041040 2.921182 9.541475 6.677583 47 H 6.653832 7.865371 3.446660 10.486792 7.722286 48 H 5.905598 6.797189 4.136699 11.242663 6.775661 11 12 13 14 15 11 C 0.000000 12 C 2.518182 0.000000 13 C 3.417413 1.550143 0.000000 14 C 4.734983 2.540514 1.564763 0.000000 15 C 5.870097 3.902392 2.548504 1.527626 0.000000 16 C 5.403588 2.906993 2.512717 1.499774 2.485508 17 C 7.052334 4.616052 4.768491 3.907468 4.726494 18 C 6.721266 4.288982 4.263276 3.663554 4.344746 19 C 10.769982 8.935455 8.963261 8.911962 9.211495 20 C 7.567152 5.295968 5.294316 4.923791 5.450563 21 C 8.577134 6.371287 6.558765 6.146384 6.741041 22 C 9.534154 7.458812 7.631043 7.342699 7.846808 23 C 9.603725 7.642962 7.663901 7.540062 7.892380 24 C 8.715438 6.775417 6.616788 6.586052 6.827192 25 C 7.662416 5.560289 5.351290 5.223097 5.526198 26 C 3.244307 2.515728 1.519415 2.534872 3.022317 27 C 3.820387 3.591128 2.532667 3.615367 3.665994 28 C 4.405284 4.731217 3.805248 4.760682 4.676064 29 C 4.533150 5.088001 4.347621 5.117446 5.143181 30 C 4.046945 4.392389 3.843692 4.421575 4.707725 31 C 3.372306 3.102406 2.555160 3.128764 3.683651 32 H 3.128878 4.465178 5.132801 6.642065 7.555866 33 H 1.082076 2.840648 3.672549 4.768912 5.912504 34 H 4.589429 2.622310 1.926381 2.512543 3.054840 35 H 4.734371 2.772180 2.167165 1.094355 2.151855 36 H 7.910337 5.546986 5.816696 4.943931 5.742669 37 H 8.767930 6.541271 6.857289 6.318993 7.025347 38 H 10.374436 8.335021 8.600763 8.277869 8.825810 39 H 9.010375 7.228593 6.954486 7.059527 7.166126 40 H 7.098289 5.047297 4.614348 4.589442 4.754535 41 H 4.261836 3.837588 2.730210 3.856300 3.787111 42 H 5.353885 6.136470 5.431089 6.167203 6.109353 43 H 4.589656 5.067619 4.691475 5.099634 5.437812 44 H 2.668188 1.092197 2.187413 2.716978 4.170288 45 H 3.297361 1.092802 2.174524 2.823917 4.204869 46 H 6.162548 4.193516 2.787271 2.164673 1.092192 47 H 6.783685 4.703572 3.505229 2.169567 1.092313 48 H 5.810314 4.232810 2.793884 2.169316 1.093144 16 17 18 19 20 16 C 0.000000 17 C 2.430210 0.000000 18 C 2.226279 1.375412 0.000000 19 C 7.732987 6.607044 5.693460 0.000000 20 C 3.589753 2.532725 1.463812 4.229696 0.000000 21 C 4.723066 3.011148 2.499507 3.714255 1.404314 22 C 5.977115 4.392417 3.769654 2.450847 2.425909 23 C 6.325576 5.208358 4.269872 1.423591 2.806106 24 C 5.535445 4.952120 3.760825 2.451139 2.426032 25 C 4.151836 3.776239 2.484934 3.715824 1.403740 26 C 3.851897 6.193753 5.753256 10.353520 6.785569 27 C 4.880033 7.228989 6.591229 10.650746 7.440529 28 C 6.128000 8.511893 7.939773 12.001464 8.820751 29 C 6.562052 8.933613 8.556766 13.016512 9.585918 30 C 5.842358 8.125798 7.936404 12.783764 9.094908 31 C 4.498041 6.758854 6.574898 11.517462 7.752935 32 H 7.000749 8.336589 7.593183 9.952902 7.887179 33 H 5.558315 7.251102 7.096637 11.532722 8.092146 34 H 2.513913 4.258770 3.262097 7.169725 3.872018 35 H 2.114786 4.244089 4.325810 9.801318 5.696013 36 H 3.489148 1.080474 2.218761 6.603039 2.937951 37 H 4.834042 2.705144 2.726470 4.580328 2.163515 38 H 6.867584 5.049970 4.644261 2.672832 3.409579 39 H 6.176368 5.896897 4.631477 2.673663 3.409729 40 H 3.767002 4.054592 2.685193 4.591644 2.151601 41 H 4.916674 7.166820 6.346456 9.925035 7.012518 42 H 7.625753 10.000042 9.634902 14.046571 10.660383 43 H 6.478429 8.661004 8.618656 13.653533 9.849568 44 H 3.133246 4.713712 4.701487 9.689298 5.865135 45 H 2.598139 3.838156 3.451789 7.976249 4.364448 46 H 2.756635 4.837027 4.165443 8.494378 5.031886 47 H 2.723238 4.602785 4.430471 9.396411 5.580236 48 H 3.438949 5.755798 5.396035 10.176256 6.491652 21 22 23 24 25 21 C 0.000000 22 C 1.383329 0.000000 23 C 2.413295 1.404814 0.000000 24 C 2.788713 2.427806 1.403423 0.000000 25 C 2.415034 2.789408 2.413743 1.384797 0.000000 26 C 8.069940 9.123904 9.089178 7.973558 6.749177 27 C 8.784760 9.711097 9.480940 8.252168 7.148149 28 C 10.165361 11.097191 10.850778 9.604207 8.519504 29 C 10.889577 11.920235 11.803731 10.615950 9.451593 30 C 10.330294 11.456131 11.500423 10.409106 9.161297 31 C 8.966178 10.111239 10.209616 9.166760 7.891104 32 H 8.815076 9.375755 9.091872 8.192518 7.553110 33 H 9.089798 10.140415 10.309441 9.444748 8.311178 34 H 5.220289 6.104525 5.928780 4.783838 3.597806 35 H 6.809352 8.078399 8.405658 7.537725 6.160564 36 H 2.899246 4.227972 5.276355 5.302940 4.311313 37 H 1.085579 2.131601 3.391688 3.874208 3.404058 38 H 2.146482 1.084723 2.159171 3.409894 3.874112 39 H 3.873538 3.410127 2.157853 1.084840 2.147735 40 H 3.396664 3.873952 3.397957 2.143227 1.084576 41 H 8.377692 9.190298 8.826040 7.542097 6.538197 42 H 11.969579 12.992041 12.850781 11.644121 10.498828 43 H 11.033987 12.211401 12.342105 11.300717 10.021704 44 H 6.840432 8.021155 8.358763 7.585645 6.326758 45 H 5.361657 6.435577 6.680218 5.912066 4.724313 46 H 6.384102 7.360399 7.237934 6.080927 4.861284 47 H 6.771127 7.913587 8.065590 7.100362 5.803265 48 H 7.801248 8.891116 8.881545 7.760485 6.489255 26 27 28 29 30 26 C 0.000000 27 C 1.395715 0.000000 28 C 2.408326 1.386700 0.000000 29 C 2.828237 2.431989 1.386925 0.000000 30 C 2.446226 2.789482 2.382882 1.390609 0.000000 31 C 1.395597 2.380140 2.720958 2.394076 1.385173 32 H 5.231741 5.118201 5.748513 6.430260 6.514243 33 H 3.288049 4.047145 4.447052 4.245458 3.512536 34 H 3.192119 3.606734 4.992707 5.876389 5.633858 35 H 2.730128 3.996907 4.941779 4.995884 4.053056 36 H 7.233431 8.295856 9.571460 9.955410 9.096810 37 H 8.369811 9.221617 10.583475 11.191418 10.509370 38 H 10.106317 10.739136 12.125779 12.916936 12.405383 39 H 8.202494 8.299281 9.604808 10.712133 10.645248 40 H 5.920739 6.202629 7.556114 8.542391 8.346822 41 H 2.148902 1.082565 2.148024 3.406820 3.871937 42 H 3.911749 3.407424 2.148512 1.083736 2.164081 43 H 3.412918 3.872912 3.380785 2.164192 1.084003 44 H 2.842938 4.114733 5.080465 5.146614 4.195270 45 H 3.455610 4.439495 5.674477 6.132944 5.463467 46 H 3.396338 3.727996 4.835966 5.562086 5.348457 47 H 4.012103 4.710319 5.628940 5.969813 5.439168 48 H 2.670439 3.133866 3.901979 4.275879 3.946856 31 32 33 34 35 31 C 0.000000 32 H 5.947450 0.000000 33 H 2.958327 4.162908 0.000000 34 H 4.431643 5.208756 5.163055 0.000000 35 H 2.796038 7.070631 4.523455 3.521968 0.000000 36 H 7.733948 9.158112 8.085112 5.296320 5.183837 37 H 9.128077 9.273699 9.182794 5.764366 6.829464 38 H 11.046650 10.201407 10.962653 7.136990 8.952274 39 H 9.474322 8.202161 9.801537 5.044823 8.073059 40 H 7.132271 7.021537 7.753802 2.770242 5.608562 41 H 3.369437 4.912015 4.712595 3.168813 4.485601 42 H 3.388354 7.130437 5.010905 6.930034 5.999421 43 H 2.136361 7.264333 3.842489 6.554791 4.530849 44 H 2.923317 5.170725 2.577813 3.563778 2.502984 45 H 4.145022 4.687198 3.738946 2.423854 3.218385 46 H 4.352643 7.399167 6.382301 2.611569 3.061381 47 H 4.464025 8.577093 6.743658 3.903426 2.502832 48 H 3.162722 7.617860 5.760139 3.680280 2.486633 36 37 38 39 40 36 H 0.000000 37 H 2.233044 0.000000 38 H 4.674992 2.456445 0.000000 39 H 6.325970 4.959012 4.304887 0.000000 40 H 4.795242 4.300235 4.958666 2.474376 0.000000 41 H 8.240346 8.926650 10.241652 7.483841 5.542753 42 H 11.017015 12.274136 13.993163 11.702565 9.571041 43 H 9.576592 11.127018 13.126838 11.591786 9.253426 44 H 5.562245 6.846850 8.833648 8.124655 5.892899 45 H 4.723001 5.529422 7.284629 6.452255 4.366702 46 H 5.866566 6.825394 8.384183 6.307722 3.988272 47 H 5.520445 6.961238 8.840223 7.515191 5.151524 48 H 6.771004 8.092907 9.883024 8.017496 5.645978 41 42 43 44 45 41 H 0.000000 42 H 4.290838 0.000000 43 H 4.955458 2.523154 0.000000 44 H 4.582342 6.153844 4.662029 0.000000 45 H 4.485384 7.191377 6.133469 1.771931 0.000000 46 H 3.531409 6.523315 6.193050 4.701328 4.353172 47 H 4.860657 6.883932 6.036694 4.823266 4.900000 48 H 3.440974 5.176063 4.681001 4.436375 4.767607 46 47 48 46 H 0.000000 47 H 1.773491 0.000000 48 H 1.771622 1.770327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2416110 0.0700183 0.0647849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.0423384104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000737 0.000280 -0.000451 Rot= 1.000000 -0.000001 0.000014 0.000020 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2727 370. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2969 2782. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28385050 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 -0.000128519 -0.000264665 -0.000146460 2 9 -0.000079172 -0.000174099 -0.000022139 3 9 -0.000087558 -0.000039037 0.000001436 4 8 0.000297225 0.000650101 0.000277532 5 7 0.000691774 0.000679742 0.000301387 6 7 -0.000140370 -0.000307313 -0.000007252 7 7 -0.001201305 -0.000467344 -0.000074880 8 7 0.000072404 0.000062085 0.000068586 9 7 0.034229126 -0.023877178 0.033140324 10 6 -0.001037272 -0.000269275 -0.000359133 11 6 0.001344931 0.000676920 0.000484233 12 6 0.000119950 0.000005660 -0.000236713 13 6 0.000247508 0.000154248 0.000008852 14 6 -0.000108740 -0.000202979 -0.000052290 15 6 -0.000208606 0.000040228 -0.000056395 16 6 0.000110913 0.000580018 0.000152603 17 6 -0.000044098 -0.000240671 -0.000066695 18 6 -0.000041807 -0.000044158 0.000035339 19 6 -0.033414832 0.023275331 -0.032350783 20 6 0.000272209 -0.000037877 0.000164612 21 6 -0.000143383 -0.000041078 -0.000432907 22 6 0.000805142 -0.000306788 -0.000264960 23 6 -0.001137379 0.000776095 -0.001087387 24 6 -0.000174770 -0.000111391 0.000858362 25 6 -0.000391999 0.000214118 -0.000016398 26 6 -0.000656094 -0.000821813 -0.000407005 27 6 -0.000070709 -0.000183309 -0.000202047 28 6 -0.000056762 0.000062154 -0.000043486 29 6 0.000288535 -0.000002269 0.000036808 30 6 -0.000000042 0.000115603 0.000117221 31 6 0.000391289 0.000342989 0.000284724 32 1 -0.000092633 0.000003106 0.000033655 33 1 0.000166468 -0.000177843 -0.000312090 34 1 -0.000279141 -0.000531572 -0.000053078 35 1 0.000071214 0.000155489 0.000027025 36 1 0.000059611 0.000132487 0.000041209 37 1 0.000026065 0.000102584 -0.000011162 38 1 0.000003983 -0.000013766 0.000021599 39 1 0.000027146 0.000000237 0.000001360 40 1 -0.000021692 0.000025326 -0.000010521 41 1 0.000098616 0.000185747 0.000059951 42 1 0.000017984 0.000010650 0.000002399 43 1 -0.000027242 -0.000037118 -0.000006999 44 1 -0.000049456 -0.000054998 0.000104634 45 1 0.000176143 -0.000027566 -0.000029999 46 1 0.000035560 0.000030104 -0.000044401 47 1 0.000042496 -0.000046226 0.000072870 48 1 -0.000002714 -0.000000689 -0.000001541 ------------------------------------------------------------------- Cartesian Forces: Max 0.034229126 RMS 0.006214155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053290929 RMS 0.003310722 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 ITU= 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316176 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29450 -0.00003 0.00000 -0.00003 -0.00003 3.29447 R2 3.23650 0.00007 0.00000 0.00006 0.00006 3.23656 R3 2.57151 -0.00000 0.00000 -0.00000 -0.00000 2.57150 R4 2.54550 -0.00006 0.00000 -0.00005 -0.00005 2.54544 R5 2.66301 -0.00001 0.00000 -0.00001 -0.00001 2.66300 R6 1.83825 0.00022 0.00000 0.00021 0.00021 1.83846 R7 2.56837 -0.00078 0.00000 -0.00073 -0.00073 2.56764 R8 2.55093 -0.00009 0.00000 -0.00008 -0.00008 2.55085 R9 2.73169 -0.00012 0.00000 -0.00012 -0.00012 2.73157 R10 2.50732 -0.00038 0.00000 -0.00035 -0.00035 2.50697 R11 2.56917 -0.00019 0.00000 -0.00018 -0.00018 2.56899 R12 2.50196 -0.00173 0.00000 -0.00162 -0.00162 2.50034 R13 2.46975 0.00009 0.00000 0.00008 0.00008 2.46983 R14 2.60575 0.00001 0.00000 0.00001 0.00001 2.60575 R15 2.16803 0.05329 0.00000 0.05000 0.05000 2.21803 R16 2.04363 -0.00008 0.00000 -0.00008 -0.00008 2.04355 R17 2.04483 -0.00007 0.00000 -0.00007 -0.00007 2.04476 R18 2.92935 -0.00001 0.00000 -0.00001 -0.00001 2.92934 R19 2.06395 0.00001 0.00000 0.00001 0.00001 2.06396 R20 2.06510 -0.00001 0.00000 -0.00001 -0.00001 2.06509 R21 2.95697 -0.00004 0.00000 -0.00003 -0.00003 2.95694 R22 2.87128 -0.00002 0.00000 -0.00002 -0.00002 2.87126 R23 2.88679 -0.00000 0.00000 -0.00000 -0.00000 2.88679 R24 2.83416 0.00002 0.00000 0.00002 0.00002 2.83418 R25 2.06803 0.00003 0.00000 0.00002 0.00002 2.06806 R26 2.06394 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.59915 -0.00001 0.00000 -0.00001 -0.00001 2.59914 R30 2.04180 -0.00001 0.00000 -0.00001 -0.00001 2.04179 R31 2.76620 0.00004 0.00000 0.00004 0.00004 2.76625 R32 2.69020 0.00128 0.00000 0.00120 0.00120 2.69140 R33 2.65377 -0.00035 0.00000 -0.00033 -0.00033 2.65344 R34 2.65268 -0.00039 0.00000 -0.00037 -0.00037 2.65232 R35 2.61411 0.00027 0.00000 0.00025 0.00025 2.61437 R36 2.05145 0.00001 0.00000 0.00001 0.00001 2.05146 R37 2.65471 -0.00068 0.00000 -0.00064 -0.00064 2.65408 R38 2.04983 0.00002 0.00000 0.00002 0.00002 2.04985 R39 2.65209 -0.00067 0.00000 -0.00063 -0.00063 2.65146 R40 2.61689 0.00025 0.00000 0.00024 0.00024 2.61712 R41 2.05005 0.00002 0.00000 0.00002 0.00002 2.05007 R42 2.04955 0.00001 0.00000 0.00001 0.00001 2.04956 R43 2.63752 0.00010 0.00000 0.00009 0.00009 2.63761 R44 2.63730 -0.00025 0.00000 -0.00024 -0.00024 2.63706 R45 2.62048 -0.00006 0.00000 -0.00005 -0.00005 2.62043 R46 2.04575 -0.00002 0.00000 -0.00002 -0.00002 2.04574 R47 2.62091 -0.00018 0.00000 -0.00017 -0.00017 2.62074 R48 2.62787 0.00014 0.00000 0.00013 0.00013 2.62800 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61760 0.00000 0.00000 0.00000 0.00000 2.61760 R51 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 A1 1.55963 -0.00001 0.00000 -0.00001 -0.00001 1.55962 A2 1.85883 0.00000 0.00000 0.00000 0.00000 1.85884 A3 1.91486 0.00037 0.00000 0.00034 0.00034 1.91520 A4 2.12141 -0.00026 0.00000 -0.00024 -0.00024 2.12117 A5 2.24273 -0.00012 0.00000 -0.00011 -0.00011 2.24262 A6 1.77585 -0.00077 0.00000 -0.00073 -0.00073 1.77512 A7 1.77932 -0.00026 0.00000 -0.00025 -0.00025 1.77907 A8 1.95378 0.00003 0.00000 0.00002 0.00002 1.95380 A9 2.02257 0.00054 0.00000 0.00051 0.00051 2.02308 A10 2.11394 -0.00029 0.00000 -0.00027 -0.00027 2.11367 A11 2.14665 -0.00025 0.00000 -0.00024 -0.00024 2.14641 A12 1.93213 0.00013 0.00000 0.00012 0.00012 1.93225 A13 2.13665 0.00001 0.00000 0.00001 0.00001 2.13666 A14 2.21405 -0.00013 0.00000 -0.00012 -0.00012 2.21393 A15 1.96589 -0.00001 0.00000 -0.00001 -0.00001 1.96588 A16 1.88032 -0.00003 0.00000 -0.00003 -0.00003 1.88030 A17 1.88317 0.00002 0.00000 0.00002 0.00002 1.88319 A18 1.92956 0.00001 0.00000 0.00001 0.00001 1.92957 A19 1.91128 -0.00001 0.00000 -0.00001 -0.00001 1.91127 A20 1.89156 0.00002 0.00000 0.00001 0.00001 1.89157 A21 1.91888 -0.00001 0.00000 -0.00001 -0.00001 1.91887 A22 1.92293 0.00002 0.00000 0.00002 0.00002 1.92295 A23 1.86369 0.00002 0.00000 0.00002 0.00002 1.86371 A24 1.90751 -0.00003 0.00000 -0.00002 -0.00002 1.90749 A25 1.92126 -0.00001 0.00000 -0.00001 -0.00001 1.92125 A26 1.92931 0.00000 0.00000 0.00000 0.00000 1.92932 A27 1.93720 0.00000 0.00000 0.00000 0.00000 1.93720 A28 1.92228 0.00001 0.00000 0.00001 0.00001 1.92228 A29 1.88256 -0.00000 0.00000 -0.00000 -0.00000 1.88256 A30 1.92628 -0.00002 0.00000 -0.00002 -0.00002 1.92626 A31 1.90579 -0.00000 0.00000 -0.00000 -0.00000 1.90579 A32 1.88849 0.00001 0.00000 0.00001 0.00001 1.88849 A33 1.92561 -0.00001 0.00000 -0.00001 -0.00001 1.92560 A34 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A35 1.93105 0.00001 0.00000 0.00001 0.00001 1.93106 A36 1.89463 -0.00001 0.00000 -0.00001 -0.00001 1.89462 A37 1.89065 -0.00002 0.00000 -0.00002 -0.00002 1.89063 A38 1.88847 0.00003 0.00000 0.00002 0.00002 1.88850 A39 1.98745 -0.00001 0.00000 -0.00001 -0.00001 1.98744 A40 2.13964 0.00003 0.00000 0.00003 0.00003 2.13967 A41 2.15586 -0.00002 0.00000 -0.00002 -0.00002 2.15585 A42 1.93175 0.00003 0.00000 0.00003 0.00003 1.93178 A43 2.10258 -0.00001 0.00000 -0.00001 -0.00001 2.10256 A44 2.24856 -0.00002 0.00000 -0.00002 -0.00002 2.24854 A45 1.99215 -0.00004 0.00000 -0.00004 -0.00004 1.99211 A46 2.08780 0.00001 0.00000 0.00001 0.00001 2.08781 A47 2.20322 0.00003 0.00000 0.00003 0.00003 2.20325 A48 2.11617 0.00008 0.00000 0.00007 0.00007 2.11624 A49 2.09632 0.00006 0.00000 0.00005 0.00005 2.09637 A50 2.07069 -0.00013 0.00000 -0.00012 -0.00012 2.07057 A51 2.11133 -0.00002 0.00000 -0.00002 -0.00002 2.11131 A52 2.09656 -0.00003 0.00000 -0.00003 -0.00003 2.09654 A53 2.07525 0.00005 0.00000 0.00005 0.00005 2.07529 A54 2.09249 0.00012 0.00000 0.00011 0.00011 2.09260 A55 2.10081 -0.00005 0.00000 -0.00005 -0.00005 2.10076 A56 2.08988 -0.00007 0.00000 -0.00007 -0.00007 2.08981 A57 2.09632 0.00005 0.00000 0.00005 0.00005 2.09636 A58 2.09844 0.00003 0.00000 0.00003 0.00003 2.09846 A59 2.08843 -0.00008 0.00000 -0.00007 -0.00007 2.08836 A60 2.09304 0.00013 0.00000 0.00012 0.00012 2.09316 A61 2.08961 -0.00008 0.00000 -0.00007 -0.00007 2.08954 A62 2.10053 -0.00006 0.00000 -0.00005 -0.00005 2.10048 A63 2.11039 -0.00002 0.00000 -0.00002 -0.00002 2.11037 A64 2.07934 -0.00002 0.00000 -0.00002 -0.00002 2.07932 A65 2.09345 0.00004 0.00000 0.00004 0.00004 2.09349 A66 2.10452 0.00008 0.00000 0.00008 0.00008 2.10460 A67 2.13631 -0.00010 0.00000 -0.00010 -0.00010 2.13621 A68 2.04225 0.00002 0.00000 0.00002 0.00002 2.04226 A69 2.09250 0.00002 0.00000 0.00002 0.00002 2.09252 A70 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A71 2.10130 -0.00002 0.00000 -0.00002 -0.00002 2.10129 A72 2.06992 0.00002 0.00000 0.00001 0.00001 2.06994 A73 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07481 A74 2.13844 -0.00001 0.00000 -0.00001 -0.00001 2.13843 A75 2.06239 -0.00002 0.00000 -0.00001 -0.00001 2.06237 A76 2.10017 -0.00000 0.00000 -0.00000 -0.00000 2.10016 A77 2.12062 0.00002 0.00000 0.00002 0.00002 2.12064 A78 2.08033 0.00001 0.00000 0.00001 0.00001 2.08033 A79 2.12043 0.00000 0.00000 0.00000 0.00000 2.12043 A80 2.08242 -0.00001 0.00000 -0.00001 -0.00001 2.08241 A81 2.07912 -0.00005 0.00000 -0.00005 -0.00005 2.07907 A82 2.05333 0.00007 0.00000 0.00006 0.00006 2.05339 A83 2.15043 -0.00002 0.00000 -0.00002 -0.00002 2.15041 A84 3.14071 0.00003 0.00000 0.00003 0.00003 3.14074 A85 3.14233 0.00000 0.00000 0.00000 0.00000 3.14233 D1 -0.00288 0.00003 0.00000 0.00003 0.00003 -0.00285 D2 -3.12180 -0.00018 0.00000 -0.00017 -0.00017 -3.12196 D3 0.00555 -0.00003 0.00000 -0.00003 -0.00003 0.00551 D4 -3.11214 -0.00007 0.00000 -0.00006 -0.00006 -3.11220 D5 1.18619 0.00032 0.00000 0.00030 0.00030 1.18649 D6 -0.91721 0.00035 0.00000 0.00033 0.00033 -0.91688 D7 -3.01306 0.00032 0.00000 0.00030 0.00030 -3.01276 D8 0.00838 -0.00001 0.00000 -0.00001 -0.00001 0.00837 D9 3.05965 -0.00015 0.00000 -0.00014 -0.00014 3.05950 D10 -0.01082 0.00002 0.00000 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-1.00937 -0.00000 0.00000 -0.00000 -0.00000 -1.00937 D48 -0.00237 -0.00002 0.00000 -0.00002 -0.00002 -0.00238 D49 -3.12802 0.00022 0.00000 0.00021 0.00021 -3.12781 D50 2.08003 -0.00003 0.00000 -0.00002 -0.00002 2.08001 D51 -1.04563 0.00022 0.00000 0.00020 0.00020 -1.04542 D52 -2.09411 -0.00006 0.00000 -0.00006 -0.00006 -2.09417 D53 1.06342 0.00018 0.00000 0.00017 0.00017 1.06359 D54 1.04434 -0.00004 0.00000 -0.00004 -0.00004 1.04431 D55 -3.14114 -0.00005 0.00000 -0.00005 -0.00005 -3.14119 D56 -1.04760 -0.00001 0.00000 -0.00001 -0.00001 -1.04761 D57 -1.09193 -0.00004 0.00000 -0.00004 -0.00004 -1.09197 D58 1.00577 -0.00005 0.00000 -0.00005 -0.00005 1.00572 D59 3.09931 -0.00001 0.00000 -0.00001 -0.00001 3.09930 D60 3.11746 -0.00004 0.00000 -0.00004 -0.00004 3.11742 D61 -1.06803 -0.00005 0.00000 -0.00005 -0.00005 -1.06808 D62 1.02552 -0.00001 0.00000 -0.00001 -0.00001 1.02551 D63 2.21072 0.00025 0.00000 0.00023 0.00023 2.21096 D64 -0.90599 0.00002 0.00000 0.00002 0.00002 -0.90597 D65 -1.92745 0.00025 0.00000 0.00023 0.00023 -1.92722 D66 1.23902 0.00001 0.00000 0.00001 0.00001 1.23904 D67 0.15686 0.00024 0.00000 0.00022 0.00022 0.15708 D68 -2.95986 0.00001 0.00000 0.00001 0.00001 -2.95985 D69 -0.00722 0.00003 0.00000 0.00003 0.00003 -0.00719 D70 3.14004 0.00008 0.00000 0.00007 0.00007 3.14011 D71 3.10792 0.00007 0.00000 0.00006 0.00006 3.10798 D72 -0.02801 0.00011 0.00000 0.00010 0.00010 -0.02791 D73 3.00530 0.00005 0.00000 0.00005 0.00005 3.00535 D74 -0.13380 -0.00001 0.00000 -0.00001 -0.00001 -0.13381 D75 -0.14223 0.00000 0.00000 0.00000 0.00000 -0.14223 D76 3.00185 -0.00006 0.00000 -0.00005 -0.00005 3.00180 D77 3.14042 -0.00007 0.00000 -0.00007 -0.00007 3.14036 D78 -0.01069 -0.00010 0.00000 -0.00009 -0.00009 -0.01079 D79 -0.00363 -0.00001 0.00000 -0.00001 -0.00001 -0.00363 D80 3.12844 -0.00003 0.00000 -0.00003 -0.00003 3.12841 D81 3.14070 0.00008 0.00000 0.00008 0.00008 3.14078 D82 -0.00618 0.00006 0.00000 0.00005 0.00005 -0.00613 D83 0.00153 0.00002 0.00000 0.00002 0.00002 0.00155 D84 3.13784 -0.00001 0.00000 -0.00001 -0.00001 3.13783 D85 0.00353 -0.00002 0.00000 -0.00002 -0.00002 0.00352 D86 3.13912 0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.12865 0.00001 0.00000 0.00001 0.00001 -3.12864 D88 0.00694 0.00003 0.00000 0.00003 0.00003 0.00697 D89 3.13895 0.00003 0.00000 0.00003 0.00003 3.13898 D90 -0.00131 0.00003 0.00000 0.00003 0.00003 -0.00128 D91 0.00332 0.00001 0.00000 0.00001 0.00001 0.00333 D92 -3.13694 0.00001 0.00000 0.00001 0.00001 -3.13693 D93 -3.14101 -0.00002 0.00000 -0.00002 -0.00002 -3.14102 D94 0.00241 -0.00001 0.00000 -0.00001 -0.00001 0.00239 D95 -0.00075 -0.00002 0.00000 -0.00002 -0.00002 -0.00076 D96 -3.14052 -0.00001 0.00000 -0.00001 -0.00001 -3.14053 D97 0.00061 -0.00001 0.00000 -0.00001 -0.00001 0.00061 D98 -3.13565 0.00002 0.00000 0.00002 0.00002 -3.13563 D99 3.14038 -0.00001 0.00000 -0.00001 -0.00001 3.14036 D100 0.00411 0.00001 0.00000 0.00001 0.00001 0.00412 D101 -3.13192 0.00022 0.00000 0.00021 0.00021 -3.13171 D102 0.01151 0.00008 0.00000 0.00008 0.00008 0.01159 D103 -0.00543 -0.00001 0.00000 -0.00001 -0.00001 -0.00544 D104 3.13800 -0.00015 0.00000 -0.00014 -0.00014 3.13786 D105 0.01966 -0.00029 0.00000 -0.00027 -0.00027 0.01939 D106 3.13384 -0.00025 0.00000 -0.00023 -0.00023 3.13360 D107 -3.10653 -0.00006 0.00000 -0.00006 -0.00006 -3.10659 D108 0.00764 -0.00001 0.00000 -0.00001 -0.00001 0.00763 D109 3.14114 0.00001 0.00000 0.00001 0.00001 3.14115 D110 -0.00188 0.00004 0.00000 0.00004 0.00004 -0.00184 D111 -0.00230 0.00015 0.00000 0.00014 0.00014 -0.00217 D112 3.13786 0.00018 0.00000 0.00017 0.00017 3.13803 D113 -3.13576 -0.00002 0.00000 -0.00002 -0.00002 -3.13578 D114 -0.00025 0.00001 0.00000 0.00001 0.00001 -0.00023 D115 0.00726 -0.00005 0.00000 -0.00005 -0.00005 0.00721 D116 -3.14041 -0.00002 0.00000 -0.00002 -0.00002 -3.14043 D117 -0.00508 0.00003 0.00000 0.00003 0.00003 -0.00506 D118 3.12994 0.00005 0.00000 0.00005 0.00005 3.12999 D119 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D120 -0.00550 0.00002 0.00000 0.00002 0.00002 -0.00548 D121 3.11219 0.00005 0.00000 0.00004 0.00004 3.11223 D122 -0.00237 0.00000 0.00000 0.00000 0.00000 -0.00236 D123 -0.02298 0.00002 0.00000 0.00002 0.00002 -0.02296 D124 -3.13753 -0.00002 0.00000 -0.00002 -0.00002 -3.13755 Item Value Threshold Converged? Maximum Force 0.053291 0.000002 NO RMS Force 0.003311 0.000001 NO Maximum Displacement 0.031439 0.000006 NO RMS Displacement 0.003162 0.000004 NO Predicted change in Energy=-9.688570D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.866228 8.174887 6.737995 2 9 0 -1.878473 10.879269 2.960545 3 9 0 2.394422 9.434047 -0.059038 4 8 0 1.177339 8.344076 4.443526 5 7 0 1.091888 11.260648 4.977585 6 7 0 2.344149 11.014900 5.444076 7 7 0 2.307816 12.915332 4.190514 8 7 0 -0.469000 7.284523 6.509436 9 7 0 3.552835 3.963674 12.087009 10 6 0 3.023690 12.038169 4.942986 11 6 0 1.095971 12.385832 4.231901 12 6 0 0.007582 10.330083 5.196127 13 6 0 0.036716 9.137037 4.206823 14 6 0 -1.261643 8.282861 4.388687 15 6 0 -1.238536 7.052461 3.483579 16 6 0 -1.413175 7.872719 5.823321 17 6 0 -2.130783 7.455724 8.107415 18 6 0 -0.853274 7.041070 7.811144 19 6 0 2.799268 4.489674 11.356865 20 6 0 0.078969 6.386222 8.730332 21 6 0 -0.210598 6.266880 10.099095 22 6 0 0.674074 5.645535 10.962377 23 6 0 1.883743 5.127394 10.471681 24 6 0 2.185369 5.242973 9.106278 25 6 0 1.290850 5.864899 8.251262 26 6 0 0.144607 9.645724 2.779173 27 6 0 1.238024 9.300910 1.983121 28 6 0 1.327797 9.782815 0.685983 29 6 0 0.361911 10.607022 0.128253 30 6 0 -0.729482 10.963528 0.912947 31 6 0 -0.815578 10.482630 2.209108 32 1 0 4.080885 12.155749 5.137773 33 1 0 0.199662 12.779665 3.771100 34 1 0 1.047469 7.925378 5.312032 35 1 0 -2.116871 8.910791 4.120487 36 1 0 -2.676792 7.358255 9.034663 37 1 0 -1.135369 6.672358 10.497696 38 1 0 0.441472 5.560780 12.018483 39 1 0 3.118986 4.842261 8.725896 40 1 0 1.521193 5.949489 7.194805 41 1 0 2.010763 8.656649 2.382785 42 1 0 0.467447 10.962459 -0.890085 43 1 0 -1.510362 11.613537 0.535090 44 1 0 -0.929510 10.883229 5.102380 45 1 0 0.086475 9.956952 6.220215 46 1 0 -0.376879 6.424101 3.719367 47 1 0 -2.146864 6.459922 3.613897 48 1 0 -1.171314 7.347913 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.749576 0.000000 3 F 8.686747 5.428091 0.000000 4 O 4.652274 4.238446 4.789823 0.000000 5 N 5.318613 3.610670 5.513677 2.966296 0.000000 6 N 6.073543 4.900699 5.725896 3.081533 1.358736 7 N 7.465400 4.814913 5.494136 4.715758 2.199077 8 N 2.567429 5.244372 7.480942 2.846238 4.537897 9 N 9.356850 12.673472 13.371363 9.124348 10.480744 10 C 7.268985 5.413346 5.674299 4.159903 2.082690 11 C 6.301713 3.568389 5.367603 4.048110 1.349852 12 C 3.909093 2.976010 5.840945 2.424657 1.445486 13 C 3.969842 2.873417 4.883089 1.409197 2.493428 14 C 2.847033 3.026781 5.871482 2.440367 3.840979 15 C 3.807945 3.915040 5.605396 2.902795 5.037039 16 C 1.743358 4.177479 7.178975 2.972672 4.297519 17 C 1.712714 6.186647 9.543699 5.015668 5.887180 18 C 2.547386 6.269858 8.843847 4.142712 5.442201 19 C 8.186123 11.541507 12.447231 8.079686 9.458142 20 C 3.980317 7.570304 9.586635 4.839041 6.234513 21 C 4.689335 8.661111 10.954667 6.182764 7.270767 22 C 6.064385 9.896301 11.780662 7.073247 8.217165 23 C 6.766821 10.181135 11.388770 6.869112 8.272179 24 C 6.302660 9.276459 10.080269 5.689835 7.379311 25 C 4.990723 7.948597 9.111408 4.545113 6.314321 26 C 5.186594 2.376421 3.627935 2.351785 2.887617 27 C 6.381350 3.627550 2.350616 2.640607 3.581723 28 C 7.536718 4.081177 1.346991 4.026380 4.545051 29 C 7.747570 3.621507 2.354156 4.940388 4.947334 30 C 6.802454 2.349454 3.611488 4.791919 4.463961 31 C 5.481027 1.360781 4.067937 3.679368 3.450826 32 H 8.165192 6.471760 6.103987 4.841633 3.124256 33 H 6.277430 2.930384 5.538961 4.591564 2.135201 34 H 4.172847 4.776620 5.739230 0.972871 3.352291 35 H 2.820362 2.297216 6.172032 3.358175 4.068485 36 H 2.444885 7.066100 10.617040 6.074925 6.774327 37 H 4.403274 8.663657 11.468696 6.692999 7.515631 38 H 6.757070 10.757078 12.832877 8.103593 9.082169 39 H 7.133087 9.729303 9.939042 5.862712 7.704197 40 H 4.940702 7.334127 8.094623 3.663580 5.771376 41 H 6.556294 4.516635 2.591146 2.244760 3.789212 42 H 8.779041 4.509724 2.596135 5.983919 5.908333 43 H 7.220714 2.560759 4.511154 5.760989 5.160620 44 H 3.709613 2.342649 6.307843 3.364551 2.060113 45 H 3.487450 3.916267 6.710370 2.635902 2.062671 46 H 4.286517 4.762259 5.569222 2.574161 5.208894 47 H 3.635736 4.475436 6.554323 3.910070 5.949464 48 H 4.699713 3.639858 4.824729 3.248023 5.187015 6 7 8 9 10 6 N 0.000000 7 N 2.276922 0.000000 8 N 4.792130 6.692840 0.000000 9 N 9.762647 12.001536 7.636263 0.000000 10 C 1.326630 1.359449 6.103262 10.794190 0.000000 11 C 2.215122 1.323121 5.801694 11.775892 2.083893 12 C 2.447447 3.603587 3.350723 10.029169 3.475420 13 C 3.222020 4.408364 2.998264 10.061019 4.228536 14 C 4.645387 5.851503 2.474376 10.054787 5.724829 15 C 5.690352 6.888368 3.130791 10.320700 6.719652 16 C 4.912699 6.476092 1.306979 8.898071 6.149125 17 C 6.307624 8.052986 2.311789 7.767566 7.588215 18 C 5.622975 7.590019 1.378905 6.867837 6.944651 19 C 8.817414 11.072028 6.479994 1.173733 9.907976 20 C 6.111889 8.258751 2.457558 5.404050 7.413493 21 C 7.123175 9.244222 3.740056 4.839420 8.387721 22 C 7.878508 10.068623 4.880736 3.518625 9.089529 23 C 7.755741 10.014233 5.088024 2.597960 8.923271 24 C 6.837550 9.112893 4.237593 3.520131 8.013144 25 C 5.959215 8.199542 2.854183 4.841920 7.215032 26 C 3.716764 4.166736 4.457202 11.425302 4.323771 27 C 4.017398 4.368190 5.240923 11.659030 4.409307 28 C 5.019009 4.801545 6.586543 12.992174 5.107323 29 C 5.688023 5.061305 7.242162 14.047345 5.684620 30 C 5.475488 4.876183 6.702509 13.863472 5.610915 31 C 4.553262 4.427143 5.370365 12.615575 4.963241 32 H 2.100383 2.148963 6.805274 10.755501 1.081402 33 H 3.242232 2.153747 6.175936 12.574570 3.146151 34 H 3.353202 5.267439 2.035718 8.238462 4.577849 35 H 5.106844 5.968174 3.326756 10.958330 6.073085 36 H 7.174484 8.899056 3.355079 7.723228 8.434389 37 H 7.516901 9.518970 4.089622 5.642884 8.771802 38 H 8.751596 10.901824 5.843787 3.498002 9.934137 39 H 7.033647 9.295276 4.873498 3.501031 8.130227 40 H 5.422242 7.626762 2.492572 5.657268 6.663349 41 H 3.878659 4.636001 5.006117 10.889167 4.360656 42 H 6.606539 5.745708 8.316073 15.063452 6.458811 43 H 6.270069 5.443830 7.451014 14.751380 6.337783 44 H 3.294075 3.929531 3.891345 10.805401 4.121539 45 H 2.611271 4.219722 2.744827 9.074927 3.819688 46 H 5.608391 7.040287 2.921181 9.566284 6.676741 47 H 6.653313 7.864411 3.446642 10.512442 7.721266 48 H 5.905103 6.796205 4.136716 11.267892 6.774603 11 12 13 14 15 11 C 0.000000 12 C 2.518020 0.000000 13 C 3.417209 1.550139 0.000000 14 C 4.734691 2.540474 1.564745 0.000000 15 C 5.869817 3.902363 2.548491 1.527625 0.000000 16 C 5.403390 2.906985 2.512718 1.499785 2.485502 17 C 7.052483 4.616291 4.768594 3.907493 4.726371 18 C 6.721385 4.289172 4.263366 3.663608 4.344695 19 C 10.771056 8.936363 8.963971 8.912619 9.211969 20 C 7.567397 5.296201 5.294422 4.923856 5.450515 21 C 8.577450 6.371524 6.558798 6.146351 6.740834 22 C 9.534616 7.459145 7.631142 7.342744 7.846651 23 C 9.604185 7.643261 7.664020 7.540109 7.892280 24 C 8.715892 6.775746 6.617032 6.586234 6.827307 25 C 7.662623 5.560440 5.351376 5.223145 5.526201 26 C 3.244025 2.515708 1.519403 2.534851 3.022298 27 C 3.820200 3.591182 2.532754 3.615453 3.666093 28 C 4.404880 4.731159 3.805290 4.760785 4.676263 29 C 4.532431 5.087788 4.347567 5.117514 5.143398 30 C 4.046070 4.392055 3.843533 4.421531 4.707837 31 C 3.371630 3.102119 2.554973 3.128661 3.683643 32 H 3.127819 4.464108 5.131724 6.641009 7.554876 33 H 1.082041 2.840431 3.672213 4.768445 5.912017 34 H 4.589628 2.622481 1.926455 2.512441 3.054676 35 H 4.733991 2.772127 2.167158 1.094368 2.151863 36 H 7.910550 5.547251 5.816807 4.943950 5.742528 37 H 8.768287 6.541554 6.857369 6.318992 7.025167 38 H 10.374997 8.335410 8.600900 8.277929 8.825652 39 H 9.010773 7.228851 6.954676 7.059676 7.166231 40 H 7.098319 5.047310 4.614345 4.589456 4.754561 41 H 4.261792 3.837708 2.730338 3.856423 3.787229 42 H 5.353109 6.136233 5.431038 6.167288 6.109616 43 H 4.588663 5.067216 4.691282 5.099557 5.437912 44 H 2.667981 1.092200 2.187419 2.716907 4.170228 45 H 3.297262 1.092799 2.174508 2.823915 4.204866 46 H 6.162322 4.193486 2.787238 2.164668 1.092193 47 H 6.783385 4.703534 3.505214 2.169567 1.092312 48 H 5.810016 4.232791 2.793886 2.169321 1.093145 16 17 18 19 20 16 C 0.000000 17 C 2.430212 0.000000 18 C 2.226335 1.375407 0.000000 19 C 7.733678 6.607706 5.694104 0.000000 20 C 3.589830 2.532758 1.463834 4.230319 0.000000 21 C 4.723045 3.011187 2.499424 3.714800 1.404138 22 C 5.977194 4.392586 3.769692 2.451140 2.425859 23 C 6.325641 5.208387 4.269880 1.424227 2.806092 24 C 5.535602 4.952087 3.760834 2.451423 2.425958 25 C 4.151865 3.776107 2.484823 3.716361 1.403545 26 C 3.851892 6.193841 5.753322 10.354172 6.785643 27 C 4.880135 7.229145 6.591377 10.651411 7.440676 28 C 6.128102 8.512037 7.939908 12.002095 8.820882 29 C 6.562099 8.933713 8.556839 13.017081 9.585978 30 C 5.842286 8.125805 7.936380 12.784299 9.094879 31 C 4.497921 6.758842 6.574843 11.517989 7.752879 32 H 6.999930 8.336296 7.592942 9.954313 7.887284 33 H 5.557965 7.251134 7.096626 11.533678 8.092260 34 H 2.513754 4.258641 3.261960 7.170276 3.871920 35 H 2.114811 4.244174 4.325909 9.802034 5.696125 36 H 3.489143 1.080470 2.218744 6.603682 2.937974 37 H 4.834028 2.705172 2.726369 4.580792 2.163347 38 H 6.867664 5.050125 4.644279 2.672865 3.409502 39 H 6.176496 5.896845 4.631455 2.673674 3.409624 40 H 3.767001 4.054445 2.685054 4.592088 2.151415 41 H 4.916827 7.167008 6.346643 9.925701 7.012704 42 H 7.625816 10.000151 9.634988 14.047140 10.660455 43 H 6.478315 8.660973 8.618595 13.654053 9.849507 44 H 3.133187 4.713925 4.701638 9.690197 5.865334 45 H 2.598172 3.838476 3.452035 7.977189 4.364728 46 H 2.756634 4.836878 4.165362 8.494781 5.031799 47 H 2.723206 4.602562 4.430348 9.396789 5.580114 48 H 3.438951 5.755707 5.396004 10.176721 6.491616 21 22 23 24 25 21 C 0.000000 22 C 1.383463 0.000000 23 C 2.413196 1.404476 0.000000 24 C 2.788320 2.427174 1.403090 0.000000 25 C 2.414626 2.789028 2.413648 1.384922 0.000000 26 C 8.069945 9.123961 9.089256 7.973781 6.749242 27 C 8.784809 9.711171 9.481078 8.252496 7.148325 28 C 10.165389 11.097239 10.850894 9.604528 8.519675 29 C 10.889549 11.920237 11.803762 10.616165 9.451663 30 C 10.330201 11.456093 11.500383 10.409216 9.161256 31 C 8.966071 10.111195 10.209554 9.166823 7.891013 32 H 8.815345 9.376314 9.092622 8.193198 7.553337 33 H 9.090005 10.140776 10.309761 9.445046 8.311229 34 H 5.220088 6.104384 5.928747 4.783975 3.597760 35 H 6.809398 8.078535 8.405753 7.537922 6.160626 36 H 2.899350 4.228214 5.276386 5.302844 4.311150 37 H 1.085586 2.131754 3.391553 3.873821 3.403674 38 H 2.146584 1.084734 2.158835 3.409269 3.873743 39 H 3.873157 3.409500 2.157519 1.084850 2.147824 40 H 3.396282 3.873576 3.397822 2.143367 1.084580 41 H 8.377761 9.190372 8.826212 7.542482 6.538437 42 H 11.969557 12.992045 12.850822 11.644358 10.498921 43 H 11.033872 12.211352 12.342036 11.300787 10.021624 44 H 6.840663 8.021501 8.359033 7.585919 6.326855 45 H 5.361957 6.435968 6.680551 5.912386 4.724464 46 H 6.383831 7.360153 7.237790 6.081035 4.861286 47 H 6.770833 7.913347 8.065397 7.100384 5.803196 48 H 7.801059 8.890965 8.881451 7.760617 6.489271 26 27 28 29 30 26 C 0.000000 27 C 1.395763 0.000000 28 C 2.408355 1.386672 0.000000 29 C 2.828196 2.431880 1.386837 0.000000 30 C 2.446107 2.789382 2.382854 1.390676 0.000000 31 C 1.395471 2.380086 2.720975 2.394141 1.385175 32 H 5.230440 5.117011 5.747064 6.428423 6.512310 33 H 3.287634 4.046826 4.446543 4.244648 3.511510 34 H 3.192198 3.606945 4.992894 5.876459 5.633814 35 H 2.730115 3.996979 4.941859 4.995947 4.053009 36 H 7.233531 8.296020 9.571608 9.955519 9.096829 37 H 8.369877 9.221728 10.583565 11.191460 10.509343 38 H 10.106421 10.739253 12.125869 12.916984 12.405392 39 H 8.202664 8.299553 9.605083 10.712301 10.645318 40 H 5.920722 6.202730 7.556226 8.542407 8.346728 41 H 2.148937 1.082557 2.147982 3.406696 3.871829 42 H 3.911710 3.407323 2.148431 1.083737 2.164156 43 H 3.412788 3.872811 3.380748 2.164254 1.084003 44 H 2.842962 4.114816 5.080443 5.146455 4.194974 45 H 3.455577 4.439529 5.674410 6.132737 5.463156 46 H 3.396288 3.728068 4.836145 5.562260 5.348525 47 H 4.012099 4.710425 5.629171 5.970101 5.439354 48 H 2.670437 3.133964 3.902217 4.276173 3.947057 31 32 33 34 35 31 C 0.000000 32 H 5.945734 0.000000 33 H 2.957516 4.161846 0.000000 34 H 4.431548 5.208457 5.163076 0.000000 35 H 2.795963 7.069427 4.522895 3.521912 0.000000 36 H 7.733954 9.157942 8.085220 5.296200 5.183919 37 H 9.128041 9.273924 9.183061 5.764196 6.829548 38 H 11.046656 10.202113 10.963125 7.136879 8.952432 39 H 9.474337 8.202864 9.801777 5.044924 8.073223 40 H 7.132113 7.021472 7.753677 2.770088 5.608587 41 H 3.369357 4.911116 4.712405 3.169098 4.485705 42 H 3.388420 7.128531 5.010050 6.930119 5.999490 43 H 2.136356 7.262282 3.841328 6.554708 4.530757 44 H 2.923095 5.169586 2.577558 3.563886 2.502889 45 H 4.144758 4.686331 3.738808 2.423963 3.218392 46 H 4.352585 7.398333 6.381871 2.611356 3.061388 47 H 4.464071 8.576100 6.743148 3.903202 2.502856 48 H 3.162790 7.616773 5.759627 3.680183 2.486639 36 37 38 39 40 36 H 0.000000 37 H 2.233138 0.000000 38 H 4.675219 2.456589 0.000000 39 H 6.325868 4.958636 4.304240 0.000000 40 H 4.795079 4.299878 4.958302 2.474497 0.000000 41 H 8.240539 8.926777 10.241765 7.484168 5.542918 42 H 11.017131 12.274183 13.993211 11.702760 9.571087 43 H 9.576573 11.126967 13.126837 11.591823 9.253301 44 H 5.562490 6.847135 8.834056 8.124868 5.892876 45 H 4.723345 5.529765 7.285071 6.452489 4.366692 46 H 5.866398 6.825151 8.383934 6.307823 3.988309 47 H 5.520193 6.960958 8.839966 7.515220 5.151513 48 H 6.770894 8.092755 9.882879 8.017615 5.646010 41 42 43 44 45 41 H 0.000000 42 H 4.290718 0.000000 43 H 4.955349 2.523244 0.000000 44 H 4.582473 6.153650 4.661639 0.000000 45 H 4.485481 7.191145 6.133092 1.771940 0.000000 46 H 3.531509 6.523545 6.193114 4.701271 4.353157 47 H 4.860772 6.884281 6.036882 4.823192 4.899991 48 H 3.441068 5.176403 4.681194 4.436337 4.767608 46 47 48 46 H 0.000000 47 H 1.773486 0.000000 48 H 1.771612 1.770343 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2415060 0.0699665 0.0647330 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.2779327786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000421 -0.000264 0.000336 Rot= 1.000000 -0.000000 -0.000015 -0.000013 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3224 389. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2441. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2441 1672. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28488254 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 -0.000118965 -0.000288888 -0.000080698 2 9 -0.000088486 -0.000158962 -0.000033919 3 9 -0.000067478 -0.000046546 -0.000007973 4 8 0.000286826 0.000591938 0.000362733 5 7 0.000188760 0.000445950 0.000331497 6 7 -0.000063792 -0.000212144 -0.000049618 7 7 -0.000532200 -0.000207160 -0.000076168 8 7 0.000059266 0.000066670 0.000032317 9 7 -0.006695749 0.004683118 -0.006488537 10 6 -0.000422499 -0.000164447 -0.000270221 11 6 0.000571598 0.000468732 0.000409806 12 6 0.000065628 0.000012081 -0.000245101 13 6 0.000250524 0.000153255 0.000021046 14 6 -0.000118505 -0.000200034 -0.000054555 15 6 -0.000209033 0.000030261 -0.000050702 16 6 0.000183093 0.000535099 0.000173768 17 6 -0.000097177 -0.000215099 -0.000068127 18 6 0.000021217 -0.000060955 0.000032127 19 6 0.006492929 -0.004575510 0.006293273 20 6 0.000077638 0.000085989 0.000003803 21 6 -0.000045012 -0.000161061 -0.000078264 22 6 -0.000009281 0.000050636 0.000022378 23 6 0.000172721 -0.000138287 0.000187576 24 6 -0.000000941 -0.000018853 -0.000056610 25 6 -0.000051769 0.000032305 0.000044533 26 6 -0.000564713 -0.000874956 -0.000387189 27 6 -0.000091807 -0.000187159 -0.000145725 28 6 -0.000024088 0.000033949 -0.000022022 29 6 0.000185559 0.000056376 0.000041562 30 6 0.000027936 0.000111013 0.000080277 31 6 0.000339941 0.000385613 0.000230288 32 1 -0.000047333 0.000017265 0.000035757 33 1 0.000110285 -0.000193079 -0.000306124 34 1 -0.000258733 -0.000478368 -0.000146683 35 1 0.000078950 0.000147442 0.000033570 36 1 0.000052644 0.000133770 0.000045321 37 1 0.000050164 0.000082705 0.000015997 38 1 0.000006223 -0.000008380 -0.000007691 39 1 0.000000927 0.000011386 0.000006742 40 1 0.000005964 0.000008703 0.000005207 41 1 0.000100343 0.000177715 0.000064140 42 1 0.000012756 0.000013158 0.000004497 43 1 -0.000025568 -0.000035677 -0.000009994 44 1 -0.000055403 -0.000066292 0.000107314 45 1 0.000174800 -0.000028071 -0.000027399 46 1 0.000035413 0.000030015 -0.000044651 47 1 0.000041924 -0.000047496 0.000069280 48 1 -0.000005497 0.000002281 0.000003160 ------------------------------------------------------------------- Cartesian Forces: Max 0.006695749 RMS 0.001227957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010434886 RMS 0.000654855 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 Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 ITU= 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00347739 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29447 0.00001 0.00000 0.00003 0.00003 3.29450 R2 3.23656 -0.00001 0.00000 -0.00003 -0.00003 3.23653 R3 2.57150 0.00000 0.00000 0.00001 0.00001 2.57152 R4 2.54544 -0.00004 0.00000 -0.00017 -0.00017 2.54527 R5 2.66300 -0.00000 0.00000 -0.00002 -0.00002 2.66298 R6 1.83846 0.00011 0.00000 0.00053 0.00053 1.83899 R7 2.56764 -0.00035 0.00000 -0.00167 -0.00167 2.56596 R8 2.55085 -0.00000 0.00000 -0.00001 -0.00000 2.55084 R9 2.73157 -0.00006 0.00000 -0.00028 -0.00028 2.73130 R10 2.50697 -0.00012 0.00000 -0.00060 -0.00060 2.50637 R11 2.56899 -0.00007 0.00000 -0.00034 -0.00034 2.56864 R12 2.50034 -0.00077 0.00000 -0.00369 -0.00369 2.49664 R13 2.46983 0.00002 0.00000 0.00010 0.00010 2.46993 R14 2.60575 -0.00000 0.00000 -0.00002 -0.00002 2.60573 R15 2.21803 -0.01043 0.00000 -0.05000 -0.05000 2.16803 R16 2.04355 -0.00004 0.00000 -0.00018 -0.00018 2.04337 R17 2.04476 -0.00003 0.00000 -0.00015 -0.00015 2.04461 R18 2.92934 0.00000 0.00000 0.00002 0.00002 2.92935 R19 2.06396 0.00000 0.00000 0.00002 0.00002 2.06398 R20 2.06509 -0.00000 0.00000 -0.00002 -0.00002 2.06507 R21 2.95694 -0.00002 0.00000 -0.00008 -0.00008 2.95686 R22 2.87126 -0.00001 0.00000 -0.00006 -0.00006 2.87119 R23 2.88679 0.00000 0.00000 0.00001 0.00001 2.88680 R24 2.83418 0.00001 0.00000 0.00005 0.00005 2.83423 R25 2.06806 0.00001 0.00000 0.00007 0.00007 2.06812 R26 2.06395 0.00000 0.00000 0.00001 0.00001 2.06395 R27 2.06417 -0.00000 0.00000 -0.00001 -0.00001 2.06416 R28 2.06574 -0.00000 0.00000 -0.00001 -0.00001 2.06574 R29 2.59914 0.00001 0.00000 0.00006 0.00006 2.59920 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.76625 -0.00007 0.00000 -0.00031 -0.00031 2.76593 R32 2.69140 -0.00030 0.00000 -0.00145 -0.00145 2.68995 R33 2.65344 -0.00005 0.00000 -0.00025 -0.00025 2.65318 R34 2.65232 -0.00007 0.00000 -0.00035 -0.00035 2.65196 R35 2.61437 -0.00003 0.00000 -0.00014 -0.00014 2.61423 R36 2.05146 -0.00000 0.00000 -0.00002 -0.00002 2.05144 R37 2.65408 -0.00000 0.00000 -0.00002 -0.00002 2.65406 R38 2.04985 -0.00001 0.00000 -0.00004 -0.00004 2.04981 R39 2.65146 0.00002 0.00000 0.00008 0.00008 2.65154 R40 2.61712 -0.00003 0.00000 -0.00013 -0.00013 2.61699 R41 2.05007 -0.00001 0.00000 -0.00004 -0.00004 2.05003 R42 2.04956 -0.00000 0.00000 -0.00002 -0.00002 2.04954 R43 2.63761 0.00005 0.00000 0.00025 0.00025 2.63786 R44 2.63706 -0.00013 0.00000 -0.00064 -0.00064 2.63642 R45 2.62043 -0.00003 0.00000 -0.00015 -0.00015 2.62028 R46 2.04574 -0.00001 0.00000 -0.00004 -0.00004 2.04569 R47 2.62074 -0.00009 0.00000 -0.00044 -0.00044 2.62031 R48 2.62800 0.00007 0.00000 0.00035 0.00035 2.62835 R49 2.04797 0.00000 0.00000 0.00001 0.00001 2.04797 R50 2.61760 0.00000 0.00000 0.00002 0.00002 2.61762 R51 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04846 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0.00118 0.00118 2.21214 D64 -0.90597 0.00002 0.00000 0.00008 0.00008 -0.90590 D65 -1.92722 0.00025 0.00000 0.00119 0.00119 -1.92603 D66 1.23904 0.00002 0.00000 0.00008 0.00008 1.23912 D67 0.15708 0.00024 0.00000 0.00113 0.00113 0.15822 D68 -2.95985 0.00001 0.00000 0.00003 0.00003 -2.95982 D69 -0.00719 0.00003 0.00000 0.00015 0.00015 -0.00704 D70 3.14011 0.00007 0.00000 0.00035 0.00035 3.14045 D71 3.10798 0.00007 0.00000 0.00032 0.00032 3.10830 D72 -0.02791 0.00011 0.00000 0.00052 0.00052 -0.02739 D73 3.00535 0.00005 0.00000 0.00024 0.00024 3.00559 D74 -0.13381 -0.00001 0.00000 -0.00005 -0.00005 -0.13385 D75 -0.14223 0.00001 0.00000 0.00003 0.00003 -0.14219 D76 3.00180 -0.00005 0.00000 -0.00025 -0.00025 3.00154 D77 3.14036 -0.00007 0.00000 -0.00031 -0.00031 3.14004 D78 -0.01079 -0.00009 0.00000 -0.00045 -0.00045 -0.01124 D79 -0.00363 -0.00001 0.00000 -0.00003 -0.00003 -0.00366 D80 3.12841 -0.00004 0.00000 -0.00017 -0.00017 3.12824 D81 3.14078 0.00008 0.00000 0.00037 0.00037 3.14115 D82 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0.00006 0.00006 0.00418 D101 -3.13171 0.00022 0.00000 0.00106 0.00106 -3.13066 D102 0.01159 0.00008 0.00000 0.00040 0.00040 0.01199 D103 -0.00544 -0.00001 0.00000 -0.00003 -0.00003 -0.00547 D104 3.13786 -0.00014 0.00000 -0.00068 -0.00068 3.13718 D105 0.01939 -0.00029 0.00000 -0.00138 -0.00138 0.01801 D106 3.13360 -0.00024 0.00000 -0.00117 -0.00117 3.13243 D107 -3.10659 -0.00006 0.00000 -0.00028 -0.00028 -3.10686 D108 0.00763 -0.00001 0.00000 -0.00007 -0.00007 0.00756 D109 3.14115 0.00001 0.00000 0.00003 0.00003 3.14118 D110 -0.00184 0.00004 0.00000 0.00019 0.00019 -0.00165 D111 -0.00217 0.00014 0.00000 0.00069 0.00069 -0.00147 D112 3.13803 0.00018 0.00000 0.00085 0.00085 3.13888 D113 -3.13578 -0.00002 0.00000 -0.00009 -0.00009 -3.13587 D114 -0.00023 0.00001 0.00000 0.00005 0.00005 -0.00018 D115 0.00721 -0.00005 0.00000 -0.00025 -0.00025 0.00696 D116 -3.14043 -0.00002 0.00000 -0.00011 -0.00011 -3.14054 D117 -0.00506 0.00003 0.00000 0.00014 0.00014 -0.00491 D118 3.12999 0.00005 0.00000 0.00026 0.00026 3.13024 D119 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D120 -0.00548 0.00002 0.00000 0.00011 0.00011 -0.00537 D121 3.11223 0.00004 0.00000 0.00021 0.00021 3.11244 D122 -0.00236 0.00000 0.00000 0.00001 0.00001 -0.00235 D123 -0.02296 0.00002 0.00000 0.00010 0.00010 -0.02286 D124 -3.13755 -0.00002 0.00000 -0.00010 -0.00010 -3.13765 Item Value Threshold Converged? Maximum Force 0.010435 0.000002 NO RMS Force 0.000655 0.000001 NO Maximum Displacement 0.033356 0.000006 NO RMS Displacement 0.003477 0.000004 NO Predicted change in Energy=-1.136595D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.865651 8.174036 6.739167 2 9 0 -1.877467 10.878640 2.962076 3 9 0 2.394775 9.434094 -0.058704 4 8 0 1.178177 8.344232 4.444427 5 7 0 1.092138 11.261216 4.976767 6 7 0 2.343774 11.015538 5.442391 7 7 0 2.304870 12.915028 4.186704 8 7 0 -0.467820 7.285063 6.510793 9 7 0 3.535184 3.973441 12.070169 10 6 0 3.021345 12.038688 4.939233 11 6 0 1.095141 12.385733 4.230076 12 6 0 0.008416 10.330436 5.196316 13 6 0 0.037460 9.136972 4.207499 14 6 0 -1.260868 8.282948 4.389941 15 6 0 -1.238048 7.052225 3.485257 16 6 0 -1.412177 7.873129 5.824718 17 6 0 -2.130097 7.454815 8.108477 18 6 0 -0.852306 7.040872 7.812289 19 6 0 2.798819 4.488051 11.356600 20 6 0 0.079820 6.385905 8.731246 21 6 0 -0.210150 6.265594 10.099701 22 6 0 0.674229 5.643798 10.962841 23 6 0 1.884047 5.126078 10.472091 24 6 0 2.186090 5.242724 9.106827 25 6 0 1.291739 5.865199 8.252149 26 6 0 0.145070 9.645099 2.779664 27 6 0 1.238447 9.300319 1.983313 28 6 0 1.328378 9.782830 0.686496 29 6 0 0.363028 10.607695 0.129385 30 6 0 -0.728390 10.964114 0.914412 31 6 0 -0.814645 10.482449 2.210288 32 1 0 4.078580 12.157081 5.132777 33 1 0 0.198506 12.778233 3.768960 34 1 0 1.047795 7.924658 5.312746 35 1 0 -2.116138 8.910867 4.121705 36 1 0 -2.676176 7.356925 9.035639 37 1 0 -1.135035 6.670805 10.498280 38 1 0 0.441329 5.558264 12.018799 39 1 0 3.119831 4.842391 8.726405 40 1 0 1.522299 5.950581 7.195813 41 1 0 2.011274 8.656097 2.382805 42 1 0 0.468719 10.963699 -0.888743 43 1 0 -1.509123 11.614521 0.536940 44 1 0 -0.928901 10.883264 5.102797 45 1 0 0.087976 9.957704 6.220489 46 1 0 -0.376266 6.424004 3.720979 47 1 0 -2.146264 6.459646 3.616129 48 1 0 -1.171095 7.347309 2.434829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.749506 0.000000 3 F 8.687398 5.428064 0.000000 4 O 4.652670 4.237635 4.790209 0.000000 5 N 5.319852 3.608864 5.512822 2.966409 0.000000 6 N 6.074032 4.897915 5.724125 3.080652 1.357850 7 N 7.465009 4.810253 5.490762 4.714661 2.197729 8 N 2.567494 5.243501 7.481382 2.846228 4.538337 9 N 9.329269 12.646577 13.350237 9.100068 10.459278 10 C 7.268563 5.408624 5.670614 4.158257 2.080315 11 C 6.302523 3.565887 5.366083 4.048032 1.349849 12 C 3.910334 2.974712 5.840665 2.424599 1.445340 13 C 3.970471 2.872530 4.883206 1.409186 2.493297 14 C 2.847113 3.025990 5.871909 2.440423 3.840714 15 C 3.807294 3.914591 5.606278 2.903004 5.036861 16 C 1.743373 4.176639 7.179425 2.972721 4.297645 17 C 1.712696 6.186424 9.544362 5.016073 5.888896 18 C 2.547393 6.269290 8.844410 4.142958 5.443561 19 C 8.184949 11.540161 12.447319 8.079278 9.459958 20 C 3.980150 7.569608 9.587163 4.839241 6.236150 21 C 4.689033 8.660591 10.955283 6.183066 7.273009 22 C 6.064015 9.895805 11.781387 7.073615 8.219679 23 C 6.766417 10.180436 11.389358 6.869315 8.274396 24 C 6.302261 9.275452 10.080580 5.689746 7.380812 25 C 4.990364 7.947536 9.111749 4.545024 6.315455 26 C 5.187112 2.376037 3.627951 2.351808 2.887219 27 C 6.382027 3.627394 2.350495 2.640987 3.581520 28 C 7.537435 4.081238 1.346901 4.026682 4.543991 29 C 7.748308 3.621790 2.353872 4.940376 4.945280 30 C 6.802955 2.349598 3.611382 4.791638 4.461538 31 C 5.481436 1.360788 4.067892 3.678952 3.449014 32 H 8.165015 6.466904 6.099289 4.839832 3.121818 33 H 6.277724 2.927316 5.536956 4.590901 2.135115 34 H 4.172760 4.775858 5.739793 0.973149 3.353725 35 H 2.820603 2.296483 6.172351 3.358234 4.067961 36 H 2.444863 7.066016 10.617733 6.075363 6.776291 37 H 4.402916 8.663224 11.469317 6.693313 7.517931 38 H 6.756693 10.756740 12.833709 8.104053 9.085012 39 H 7.132669 9.728143 9.939194 5.862443 7.705364 40 H 4.940282 7.332715 8.094696 3.663074 5.771660 41 H 6.557032 4.516366 2.591008 2.245350 3.789472 42 H 8.779821 4.510059 2.595833 5.983949 5.906045 43 H 7.221130 2.560953 4.511039 5.760627 5.157852 44 H 3.710609 2.341471 6.307774 3.364507 2.059934 45 H 3.489184 3.915143 6.709974 2.635568 2.062603 46 H 4.285920 4.761651 5.570038 2.574286 5.208823 47 H 3.634559 4.475214 6.555362 3.910198 5.949257 48 H 4.699184 3.639677 4.825744 3.248295 5.186747 6 7 8 9 10 6 N 0.000000 7 N 2.277351 0.000000 8 N 4.791971 6.692213 0.000000 9 N 9.743615 11.983934 7.609043 0.000000 10 C 1.326313 1.359268 6.102542 10.777870 0.000000 11 C 2.215000 1.321166 5.801840 11.755318 2.081731 12 C 2.446183 3.601824 3.350963 10.004965 3.473033 13 C 3.220722 4.406278 2.998340 10.035821 4.225986 14 C 4.644151 5.849099 2.474412 10.027953 5.722294 15 C 5.689259 6.885982 3.130709 10.293851 6.717237 16 C 4.912033 6.474587 1.307032 8.870716 6.147526 17 C 6.308904 8.053767 2.311833 7.740179 7.589028 18 C 5.623995 7.590675 1.378895 6.840229 6.945343 19 C 8.820035 11.075438 6.478892 1.147274 9.911822 20 C 6.113555 8.260337 2.457398 5.376609 7.415247 21 C 7.125660 9.246828 3.739782 4.812923 8.390566 22 C 7.881519 10.072031 4.880446 3.493040 9.093262 23 C 7.758541 10.017531 5.087668 2.570735 8.926933 24 C 6.839469 9.115151 4.237189 3.494643 8.015710 25 C 5.960495 8.200876 2.853836 4.815503 7.216572 26 C 3.715174 4.163764 4.457211 11.400616 4.320412 27 C 4.016085 4.365582 5.241247 11.635948 4.406229 28 C 5.016885 4.797464 6.586927 12.969464 5.103019 29 C 5.684867 5.055331 7.242414 14.023488 5.678822 30 C 5.472059 4.869767 6.702448 13.838298 5.604855 31 C 4.550415 4.422107 5.370094 12.589894 4.958209 32 H 2.099651 2.148391 6.804795 10.742190 1.081306 33 H 3.241857 2.151742 6.175481 12.552603 3.144024 34 H 3.354088 5.268017 2.035065 8.213524 4.578171 35 H 5.105356 5.965136 3.326851 10.931317 6.070037 36 H 7.176125 8.900309 3.355122 7.696578 8.435709 37 H 7.519364 9.521516 4.089320 5.617610 8.774546 38 H 8.755015 10.905800 5.843502 3.476526 9.938442 39 H 7.035251 9.297339 4.873070 3.479706 8.132592 40 H 5.422463 7.626971 2.492121 5.632063 6.663658 41 H 3.877961 4.634517 5.006588 10.867133 4.358611 42 H 6.603164 5.739276 8.316406 15.039957 6.452658 43 H 6.266342 5.436785 7.450869 14.725709 6.331290 44 H 3.292904 3.927413 3.891285 10.780444 4.119005 45 H 2.610186 4.218610 2.745213 9.050602 3.817953 46 H 5.607500 7.038379 2.921107 9.540108 6.674771 47 H 6.652204 7.861940 3.446385 10.484792 7.718840 48 H 5.903866 6.793445 4.136660 11.241522 6.771826 11 12 13 14 15 11 C 0.000000 12 C 2.517704 0.000000 13 C 3.416671 1.550148 0.000000 14 C 4.733833 2.540380 1.564704 0.000000 15 C 5.868971 3.902315 2.548474 1.527630 0.000000 16 C 5.403066 2.907117 2.512796 1.499810 2.485414 17 C 7.053942 4.617695 4.769233 3.907539 4.725674 18 C 6.722525 4.290151 4.263782 3.663624 4.344208 19 C 10.773264 8.936941 8.963661 8.911600 9.210284 20 C 7.568972 5.297184 5.294757 4.923733 5.449878 21 C 8.579766 6.372903 6.559281 6.146143 6.739899 22 C 9.537346 7.460610 7.631670 7.342528 7.845683 23 C 9.606649 7.644418 7.664350 7.539818 7.891348 24 C 8.717536 6.776369 6.617038 6.585855 6.826498 25 C 7.663751 5.560879 5.351346 5.222830 5.525587 26 C 3.243054 2.515664 1.519370 2.534780 3.022229 27 C 3.819458 3.591309 2.532993 3.615726 3.666440 28 C 4.403006 4.730819 3.805399 4.761234 4.677157 29 C 4.529136 5.086886 4.347416 5.117990 5.144577 30 C 4.042263 4.390801 3.843098 4.421707 4.708701 31 C 3.368874 3.101112 2.554455 3.128548 3.683918 32 H 3.125390 4.461715 5.129118 6.638555 7.552510 33 H 1.081961 2.839928 3.671108 4.766863 5.910274 34 H 4.590817 2.623287 1.926669 2.511945 3.053839 35 H 4.732732 2.771948 2.167134 1.094405 2.151896 36 H 7.912343 5.548802 5.817501 4.943998 5.741759 37 H 8.770659 6.543027 6.857890 6.318753 7.024144 38 H 10.378150 8.337105 8.601551 8.277732 8.824601 39 H 9.012122 7.229181 6.954491 7.059239 7.165480 40 H 7.098538 5.047075 4.613877 4.588994 4.754089 41 H 4.261677 3.838059 2.730694 3.856780 3.787597 42 H 5.349476 6.135213 5.430893 6.167853 6.111019 43 H 4.584344 5.065726 4.690754 5.099670 5.438804 44 H 2.667546 1.092212 2.187452 2.716617 4.169996 45 H 3.297188 1.092790 2.174461 2.824020 4.204954 46 H 6.161690 4.193424 2.787125 2.164648 1.092197 47 H 6.782488 4.703472 3.505202 2.169595 1.092307 48 H 5.808997 4.232742 2.793897 2.169319 1.093140 16 17 18 19 20 16 C 0.000000 17 C 2.430216 0.000000 18 C 2.226330 1.375436 0.000000 19 C 7.732590 6.606527 5.692956 0.000000 20 C 3.589679 2.532616 1.463668 4.229336 0.000000 21 C 4.722766 3.010883 2.499134 3.713940 1.404004 22 C 5.976898 4.392200 3.769363 2.450445 2.425708 23 C 6.325302 5.207978 4.269497 1.423462 2.805875 24 C 5.535232 4.951719 3.760454 2.450805 2.425756 25 C 4.151549 3.775776 2.484474 3.715568 1.403359 26 C 3.851915 6.194349 5.753614 10.353808 6.785863 27 C 4.880478 7.229840 6.591912 10.651346 7.441157 28 C 6.128533 8.512725 7.940444 12.001999 8.821338 29 C 6.562470 8.934328 8.557235 13.016661 9.586226 30 C 5.842334 8.126163 7.936492 12.783579 9.094840 31 C 4.497744 6.759113 6.574822 11.517158 7.752718 32 H 6.998531 8.337491 7.594012 9.959306 7.889584 33 H 5.557022 7.252074 7.097185 11.535208 8.093222 34 H 2.513212 4.258622 3.261776 7.169694 3.871806 35 H 2.114880 4.244365 4.326034 9.801113 5.696099 36 H 3.489151 1.080470 2.218778 6.602489 2.937865 37 H 4.833692 2.704807 2.726065 4.579993 2.163204 38 H 6.867367 5.049729 4.643958 2.672381 3.409352 39 H 6.176103 5.896468 4.631068 2.673299 3.409417 40 H 3.766596 4.054093 2.684684 4.591366 2.151234 41 H 4.917298 7.167799 6.347310 9.925816 7.013344 42 H 7.626267 10.000804 9.635437 14.046772 10.660752 43 H 6.478272 8.661231 8.618607 13.653204 9.849356 44 H 3.132992 4.715001 4.702254 9.690443 5.865952 45 H 2.598566 3.840416 3.453385 7.977807 4.365973 46 H 2.756590 4.836179 4.164848 8.493043 5.031127 47 H 2.722992 4.601284 4.429437 9.394462 5.579007 48 H 3.438889 5.755130 5.395610 10.175144 6.491067 21 22 23 24 25 21 C 0.000000 22 C 1.383390 0.000000 23 C 2.413054 1.404467 0.000000 24 C 2.788194 2.427214 1.403132 0.000000 25 C 2.414423 2.788941 2.413560 1.384852 0.000000 26 C 8.070327 9.124407 9.089500 7.973685 6.749117 27 C 8.785427 9.711869 9.481583 8.252669 7.148509 28 C 10.165945 11.097872 10.851358 9.604697 8.519875 29 C 10.889884 11.920607 11.803947 10.616069 9.451616 30 C 10.330257 11.456179 11.500292 10.408851 9.160908 31 C 8.966054 10.111205 10.209360 9.166317 7.890496 32 H 8.818909 9.380944 9.097211 8.196519 7.555444 33 H 9.091741 10.142899 10.311570 9.446016 8.311689 34 H 5.220140 6.104543 5.928761 4.783674 3.597356 35 H 6.809310 8.078430 8.405564 7.537631 6.160381 36 H 2.899054 4.227780 5.275955 5.302503 4.310853 37 H 1.085575 2.131665 3.391419 3.873684 3.403431 38 H 2.146550 1.084715 2.158825 3.409301 3.873637 39 H 3.873012 3.409526 2.157558 1.084832 2.147783 40 H 3.396053 3.873479 3.397743 2.143281 1.084570 41 H 8.378527 9.191227 8.826877 7.542821 6.538810 42 H 11.969919 12.992445 12.851051 11.644327 10.498951 43 H 11.033800 12.211305 12.341827 11.300325 10.021176 44 H 6.841675 8.022602 8.359855 7.586245 6.326976 45 H 5.363659 6.437653 6.681811 5.913042 4.724964 46 H 6.382850 7.359132 7.236790 6.080168 4.860658 47 H 6.769262 7.911698 8.063871 7.099152 5.802233 48 H 7.800243 8.890116 8.880615 7.759866 6.488714 26 27 28 29 30 26 C 0.000000 27 C 1.395894 0.000000 28 C 2.408431 1.386593 0.000000 29 C 2.828087 2.431592 1.386606 0.000000 30 C 2.445793 2.789124 2.382787 1.390861 0.000000 31 C 1.395133 2.379944 2.721021 2.394317 1.385185 32 H 5.226825 5.113371 5.741959 6.421826 6.505746 33 H 3.286045 4.045479 4.444169 4.240850 3.506937 34 H 3.192387 3.607480 4.993367 5.876633 5.633691 35 H 2.730060 3.997202 4.942233 4.996409 4.053196 36 H 7.234113 8.296767 9.572338 9.956185 9.097253 37 H 8.370312 9.222387 10.584149 11.191840 10.509443 38 H 10.107008 10.740081 12.126620 12.917470 12.405599 39 H 8.202373 8.299518 9.605070 10.712023 10.644789 40 H 5.920185 6.202537 7.556120 8.542074 8.346084 41 H 2.149033 1.082533 2.147869 3.406369 3.871548 42 H 3.911607 3.407055 2.148219 1.083741 2.164356 43 H 3.412446 3.872553 3.380661 2.164428 1.084001 44 H 2.843134 4.115129 5.080352 5.145857 4.193962 45 H 3.455467 4.439526 5.673998 6.131858 5.462030 46 H 3.396074 3.728266 4.836901 5.563216 5.349151 47 H 4.012106 4.710814 5.630225 5.971619 5.440577 48 H 2.670401 3.134327 3.903305 4.277700 3.948283 31 32 33 34 35 31 C 0.000000 32 H 5.940453 0.000000 33 H 2.954075 4.159423 0.000000 34 H 4.431278 5.208785 5.163503 0.000000 35 H 2.795938 7.066449 4.520899 3.521600 0.000000 36 H 7.734314 9.159724 8.086549 5.296245 5.184123 37 H 9.128094 9.277372 9.184920 5.764257 6.829433 38 H 11.046807 10.207413 10.965709 7.137140 8.952357 39 H 9.473654 8.205976 9.802448 5.044479 8.072864 40 H 7.131241 7.022203 7.753231 2.769129 5.608178 41 H 3.369146 4.908461 4.711642 3.169834 4.486002 42 H 3.388601 7.121373 5.005971 6.930337 6.000016 43 H 2.136347 7.255240 3.836167 6.554483 4.530866 44 H 2.922382 5.167047 2.577029 3.564373 2.502484 45 H 4.143886 4.684581 3.738662 2.424567 3.218521 46 H 4.352625 7.396418 6.380352 2.610294 3.061409 47 H 4.464588 8.573778 6.741354 3.902151 2.502998 48 H 3.163318 7.613929 5.757661 3.679567 2.486639 36 37 38 39 40 36 H 0.000000 37 H 2.232755 0.000000 38 H 4.674747 2.456552 0.000000 39 H 6.325519 4.958480 4.304266 0.000000 40 H 4.794784 4.299586 4.958185 2.474450 0.000000 41 H 8.241373 8.927574 10.242738 7.484284 5.542920 42 H 11.017828 12.274578 13.993717 11.702558 9.570864 43 H 9.576900 11.126930 13.126904 11.591216 9.252585 44 H 5.563747 6.848250 8.835396 8.124955 5.892407 45 H 4.725426 5.531633 7.286998 6.452765 4.366414 46 H 5.865623 6.824108 8.382826 6.307018 3.987875 47 H 5.518787 6.959251 8.838156 7.514133 5.150888 48 H 6.770233 8.091860 9.881957 8.016893 5.645546 41 42 43 44 45 41 H 0.000000 42 H 4.290400 0.000000 43 H 4.955067 2.523490 0.000000 44 H 4.582931 6.152915 4.660305 0.000000 45 H 4.485652 7.190144 6.131761 1.771986 0.000000 46 H 3.531755 6.524751 6.193782 4.701045 4.353171 47 H 4.861132 6.886110 6.038219 4.822919 4.900094 48 H 3.441381 5.178166 4.682451 4.436180 4.767666 46 47 48 46 H 0.000000 47 H 1.773459 0.000000 48 H 1.771561 1.770415 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417979 0.0700058 0.0647800 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.4197266716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000900 0.000201 -0.000374 Rot= 1.000000 -0.000001 0.000012 0.000024 Ang= -0.00 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= 39901827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1283 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3174 1790. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28386064 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000091017 -0.000251218 -0.000144751 2 9 -0.000101157 -0.000104943 -0.000076284 3 9 0.000006471 -0.000070330 -0.000048659 4 8 0.000275231 0.000451773 0.000545606 5 7 -0.000941149 -0.000011489 0.000354130 6 7 0.000157236 0.000107637 -0.000201144 7 7 0.001020925 0.000349075 -0.000042949 8 7 -0.000014436 0.000109073 0.000009809 9 7 0.034207652 -0.023906193 0.033127771 10 6 0.000934537 0.000029745 -0.000035003 11 6 -0.001214215 -0.000100457 0.000248354 12 6 -0.000077490 0.000019355 -0.000260407 13 6 0.000224556 0.000113551 0.000047683 14 6 -0.000135672 -0.000199466 -0.000042323 15 6 -0.000192296 0.000034221 -0.000048467 16 6 0.000153056 0.000503398 0.000164317 17 6 -0.000025000 -0.000242797 -0.000079317 18 6 -0.000131681 0.000032079 -0.000023424 19 6 -0.033309615 0.023251151 -0.032262551 20 6 0.000131928 0.000032614 0.000098063 21 6 -0.000188987 -0.000052368 -0.000142289 22 6 0.000525247 -0.000190803 -0.000168236 23 6 -0.001030649 0.000714634 -0.001034425 24 6 -0.000111631 -0.000089206 0.000590357 25 6 -0.000095818 0.000078521 -0.000119099 26 6 -0.000288355 -0.000987995 -0.000313513 27 6 -0.000150690 -0.000180100 0.000006353 28 6 0.000041870 -0.000034049 0.000045289 29 6 -0.000090237 0.000207442 0.000052678 30 6 0.000099215 0.000093306 -0.000015257 31 6 0.000190148 0.000480482 0.000078745 32 1 0.000058038 0.000046714 0.000039751 33 1 -0.000025813 -0.000218581 -0.000272524 34 1 -0.000239259 -0.000356905 -0.000344598 35 1 0.000101471 0.000126387 0.000043986 36 1 0.000054622 0.000123394 0.000040273 37 1 0.000023031 0.000092094 0.000003540 38 1 -0.000012438 -0.000005322 0.000026397 39 1 0.000030070 0.000001331 -0.000014404 40 1 -0.000003848 0.000017868 -0.000011685 41 1 0.000099434 0.000147343 0.000078213 42 1 -0.000000913 0.000020314 0.000008908 43 1 -0.000020623 -0.000029501 -0.000018309 44 1 -0.000065729 -0.000096784 0.000118922 45 1 0.000167045 -0.000035869 -0.000026163 46 1 0.000035340 0.000027416 -0.000041947 47 1 0.000036469 -0.000046274 0.000062941 48 1 -0.000014878 -0.000000267 -0.000004356 ------------------------------------------------------------------- Cartesian Forces: Max 0.034207652 RMS 0.006203601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053282328 RMS 0.003308731 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 ITU= 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00317126 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29450 -0.00006 0.00000 -0.00005 -0.00005 3.29444 R2 3.23653 0.00006 0.00000 0.00006 0.00006 3.23658 R3 2.57152 0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54527 0.00005 0.00000 0.00005 0.00005 2.54532 R5 2.66298 0.00001 0.00000 0.00001 0.00001 2.66299 R6 1.83899 -0.00012 0.00000 -0.00011 -0.00011 1.83887 R7 2.56596 0.00063 0.00000 0.00059 0.00059 2.56656 R8 2.55084 0.00010 0.00000 0.00009 0.00009 2.55094 R9 2.73130 0.00011 0.00000 0.00010 0.00010 2.73140 R10 2.50637 0.00035 0.00000 0.00032 0.00032 2.50669 R11 2.56864 0.00017 0.00000 0.00015 0.00015 2.56880 R12 2.49664 0.00143 0.00000 0.00134 0.00134 2.49798 R13 2.46993 -0.00001 0.00000 -0.00001 -0.00001 2.46992 R14 2.60573 0.00001 0.00000 0.00001 0.00001 2.60575 R15 2.16803 0.05328 0.00000 0.05000 0.05000 2.21803 R16 2.04337 0.00007 0.00000 0.00006 0.00006 2.04344 R17 2.04461 0.00006 0.00000 0.00005 0.00005 2.04466 R18 2.92935 0.00002 0.00000 0.00002 0.00002 2.92938 R19 2.06398 -0.00000 0.00000 -0.00000 -0.00000 2.06398 R20 2.06507 -0.00000 0.00000 -0.00000 -0.00000 2.06507 R21 2.95686 -0.00001 0.00000 -0.00001 -0.00001 2.95685 R22 2.87119 0.00002 0.00000 0.00002 0.00002 2.87121 R23 2.88680 0.00001 0.00000 0.00001 0.00001 2.88681 R24 2.83423 -0.00001 0.00000 -0.00001 -0.00001 2.83422 R25 2.06812 -0.00002 0.00000 -0.00002 -0.00002 2.06811 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06396 R27 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.59920 -0.00004 0.00000 -0.00004 -0.00004 2.59916 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.76593 0.00018 0.00000 0.00017 0.00017 2.76610 R32 2.68995 0.00141 0.00000 0.00132 0.00132 2.69127 R33 2.65318 -0.00007 0.00000 -0.00006 -0.00006 2.65312 R34 2.65196 -0.00004 0.00000 -0.00004 -0.00004 2.65192 R35 2.61423 0.00023 0.00000 0.00022 0.00022 2.61444 R36 2.05144 0.00002 0.00000 0.00002 0.00002 2.05146 R37 2.65406 -0.00036 0.00000 -0.00034 -0.00034 2.65372 R38 2.04981 0.00003 0.00000 0.00003 0.00003 2.04984 R39 2.65154 -0.00040 0.00000 -0.00038 -0.00038 2.65116 R40 2.61699 0.00022 0.00000 0.00021 0.00021 2.61720 R41 2.05003 0.00003 0.00000 0.00003 0.00003 2.05006 R42 2.04954 0.00001 0.00000 0.00001 0.00001 2.04955 R43 2.63786 -0.00007 0.00000 -0.00007 -0.00007 2.63779 R44 2.63642 0.00019 0.00000 0.00018 0.00018 2.63660 R45 2.62028 0.00004 0.00000 0.00004 0.00004 2.62032 R46 2.04569 0.00001 0.00000 0.00001 0.00001 2.04570 R47 2.62031 0.00013 0.00000 0.00013 0.00013 2.62043 R48 2.62835 -0.00010 0.00000 -0.00009 -0.00009 2.62826 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61762 0.00000 0.00000 0.00000 0.00000 2.61762 R51 2.04846 0.00000 0.00000 0.00000 0.00000 2.04847 A1 1.55962 -0.00001 0.00000 -0.00001 -0.00001 1.55961 A2 1.85887 -0.00003 0.00000 -0.00003 -0.00003 1.85885 A3 1.91598 -0.00031 0.00000 -0.00029 -0.00029 1.91569 A4 2.12063 0.00024 0.00000 0.00022 0.00022 2.12086 A5 2.24232 0.00006 0.00000 0.00005 0.00005 2.24237 A6 1.77342 0.00063 0.00000 0.00059 0.00059 1.77401 A7 1.77846 0.00020 0.00000 0.00018 0.00018 1.77865 A8 1.95375 0.00005 0.00000 0.00004 0.00004 1.95379 A9 2.02428 -0.00043 0.00000 -0.00040 -0.00040 2.02387 A10 2.11304 0.00023 0.00000 0.00022 0.00022 2.11326 A11 2.14584 0.00020 0.00000 0.00019 0.00019 2.14603 A12 1.93258 -0.00009 0.00000 -0.00008 -0.00008 1.93250 A13 2.13663 -0.00003 0.00000 -0.00003 -0.00003 2.13660 A14 2.21366 0.00013 0.00000 0.00012 0.00012 2.21378 A15 1.96586 0.00001 0.00000 0.00001 0.00001 1.96587 A16 1.88022 -0.00000 0.00000 -0.00000 -0.00000 1.88021 A17 1.88328 0.00002 0.00000 0.00002 0.00002 1.88330 A18 1.92960 -0.00001 0.00000 -0.00001 -0.00001 1.92959 A19 1.91120 -0.00003 0.00000 -0.00002 -0.00002 1.91118 A20 1.89164 0.00001 0.00000 0.00001 0.00001 1.89165 A21 1.91881 -0.00001 0.00000 -0.00001 -0.00001 1.91880 A22 1.92307 0.00001 0.00000 0.00001 0.00001 1.92308 A23 1.86378 -0.00000 0.00000 -0.00000 -0.00000 1.86377 A24 1.90741 -0.00001 0.00000 -0.00001 -0.00001 1.90740 A25 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A26 1.92930 0.00002 0.00000 0.00002 0.00002 1.92932 A27 1.93722 0.00001 0.00000 0.00001 0.00001 1.93723 A28 1.92239 -0.00001 0.00000 -0.00001 -0.00001 1.92238 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.92613 -0.00002 0.00000 -0.00002 -0.00002 1.92611 A31 1.90579 -0.00001 0.00000 -0.00001 -0.00001 1.90578 A32 1.88852 0.00001 0.00000 0.00001 0.00001 1.88853 A33 1.92556 -0.00001 0.00000 -0.00001 -0.00001 1.92555 A34 1.93231 0.00001 0.00000 0.00001 0.00001 1.93231 A35 1.93105 0.00001 0.00000 0.00000 0.00000 1.93106 A36 1.89458 -0.00001 0.00000 -0.00001 -0.00001 1.89457 A37 1.89055 -0.00002 0.00000 -0.00001 -0.00001 1.89053 A38 1.88862 0.00002 0.00000 0.00002 0.00002 1.88864 A39 1.98745 -0.00001 0.00000 -0.00001 -0.00001 1.98744 A40 2.13973 0.00004 0.00000 0.00004 0.00004 2.13977 A41 2.15580 -0.00003 0.00000 -0.00003 -0.00003 2.15577 A42 1.93178 0.00002 0.00000 0.00002 0.00002 1.93180 A43 2.10256 -0.00001 0.00000 -0.00001 -0.00001 2.10255 A44 2.24855 -0.00001 0.00000 -0.00001 -0.00001 2.24854 A45 1.99215 -0.00005 0.00000 -0.00005 -0.00005 1.99210 A46 2.08780 0.00002 0.00000 0.00002 0.00002 2.08781 A47 2.20322 0.00003 0.00000 0.00003 0.00003 2.20325 A48 2.11620 0.00006 0.00000 0.00006 0.00006 2.11626 A49 2.09631 0.00006 0.00000 0.00006 0.00006 2.09637 A50 2.07067 -0.00012 0.00000 -0.00012 -0.00012 2.07055 A51 2.11136 -0.00003 0.00000 -0.00003 -0.00003 2.11133 A52 2.09652 -0.00001 0.00000 -0.00001 -0.00001 2.09651 A53 2.07527 0.00004 0.00000 0.00003 0.00003 2.07531 A54 2.09250 0.00012 0.00000 0.00011 0.00011 2.09261 A55 2.10084 -0.00006 0.00000 -0.00006 -0.00006 2.10078 A56 2.08983 -0.00005 0.00000 -0.00005 -0.00005 2.08978 A57 2.09633 0.00004 0.00000 0.00004 0.00004 2.09637 A58 2.09848 0.00001 0.00000 0.00001 0.00001 2.09849 A59 2.08837 -0.00005 0.00000 -0.00005 -0.00005 2.08832 A60 2.09307 0.00012 0.00000 0.00011 0.00011 2.09318 A61 2.08957 -0.00005 0.00000 -0.00005 -0.00005 2.08952 A62 2.10054 -0.00006 0.00000 -0.00006 -0.00006 2.10048 A63 2.11040 -0.00003 0.00000 -0.00002 -0.00002 2.11038 A64 2.07931 -0.00000 0.00000 -0.00000 -0.00000 2.07931 A65 2.09346 0.00003 0.00000 0.00003 0.00003 2.09349 A66 2.10482 -0.00008 0.00000 -0.00007 -0.00007 2.10474 A67 2.13593 0.00010 0.00000 0.00009 0.00009 2.13603 A68 2.04231 -0.00002 0.00000 -0.00002 -0.00002 2.04229 A69 2.09256 -0.00001 0.00000 -0.00001 -0.00001 2.09255 A70 2.08937 -0.00001 0.00000 -0.00001 -0.00001 2.08937 A71 2.10125 0.00001 0.00000 0.00001 0.00001 2.10126 A72 2.06997 -0.00001 0.00000 -0.00001 -0.00001 2.06996 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07481 A74 2.13841 0.00001 0.00000 0.00001 0.00001 2.13842 A75 2.06233 0.00001 0.00000 0.00001 0.00001 2.06234 A76 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A77 2.12069 -0.00001 0.00000 -0.00001 -0.00001 2.12067 A78 2.08034 -0.00001 0.00000 -0.00001 -0.00001 2.08034 A79 2.12044 -0.00000 0.00000 -0.00000 -0.00000 2.12044 A80 2.08238 0.00001 0.00000 0.00001 0.00001 2.08239 A81 2.07893 0.00004 0.00000 0.00004 0.00004 2.07897 A82 2.05357 -0.00006 0.00000 -0.00006 -0.00006 2.05352 A83 2.15037 0.00002 0.00000 0.00002 0.00002 2.15039 A84 3.14070 0.00003 0.00000 0.00003 0.00003 3.14072 A85 3.14227 0.00001 0.00000 0.00001 0.00001 3.14228 D1 -0.00269 0.00003 0.00000 0.00002 0.00002 -0.00267 D2 -3.12281 -0.00017 0.00000 -0.00016 -0.00016 -3.12297 D3 0.00534 -0.00003 0.00000 -0.00002 -0.00002 0.00532 D4 -3.11253 -0.00006 0.00000 -0.00006 -0.00006 -3.11258 D5 1.18804 0.00031 0.00000 0.00029 0.00029 1.18833 D6 -0.91528 0.00033 0.00000 0.00031 0.00031 -0.91497 D7 -3.01125 0.00031 0.00000 0.00029 0.00029 -3.01096 D8 0.00831 -0.00001 0.00000 -0.00001 -0.00001 0.00830 D9 3.05879 -0.00013 0.00000 -0.00012 -0.00012 3.05866 D10 -0.01072 0.00002 0.00000 0.00002 0.00002 -0.01070 D11 -3.12698 -0.00023 0.00000 -0.00021 -0.00021 -3.12719 D12 -3.05306 0.00015 0.00000 0.00014 0.00014 -3.05292 D13 0.11386 -0.00010 0.00000 -0.00009 -0.00009 0.11377 D14 -1.39331 0.00006 0.00000 0.00006 0.00006 -1.39325 D15 2.75726 0.00007 0.00000 0.00007 0.00007 2.75733 D16 0.71833 0.00005 0.00000 0.00005 0.00005 0.71837 D17 1.63870 -0.00011 0.00000 -0.00010 -0.00010 1.63860 D18 -0.49392 -0.00010 0.00000 -0.00009 -0.00009 -0.49401 D19 -2.53285 -0.00012 0.00000 -0.00011 -0.00011 -2.53296 D20 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D21 3.12996 -0.00004 0.00000 -0.00003 -0.00003 3.12993 D22 -0.00245 0.00001 0.00000 0.00001 0.00001 -0.00244 D23 -3.13588 0.00005 0.00000 0.00004 0.00004 -3.13583 D24 0.00775 -0.00002 0.00000 -0.00001 -0.00001 0.00773 D25 3.12263 0.00024 0.00000 0.00023 0.00023 3.12285 D26 -0.00078 -0.00002 0.00000 -0.00002 -0.00002 -0.00080 D27 3.11911 0.00018 0.00000 0.00017 0.00017 3.11928 D28 0.00509 -0.00000 0.00000 -0.00000 -0.00000 0.00508 D29 3.14120 -0.00004 0.00000 -0.00004 -0.00004 3.14117 D30 1.15508 0.00011 0.00000 0.00010 0.00010 1.15519 D31 -3.01536 0.00010 0.00000 0.00010 0.00010 -3.01526 D32 -0.89337 0.00012 0.00000 0.00011 0.00011 -0.89326 D33 -3.02358 0.00011 0.00000 0.00010 0.00010 -3.02349 D34 -0.91084 0.00010 0.00000 0.00009 0.00009 -0.91075 D35 1.21114 0.00011 0.00000 0.00011 0.00011 1.21125 D36 -0.94052 0.00010 0.00000 0.00009 0.00009 -0.94043 D37 1.17222 0.00009 0.00000 0.00008 0.00008 1.17230 D38 -2.98898 0.00010 0.00000 0.00010 0.00010 -2.98888 D39 -0.97829 -0.00004 0.00000 -0.00004 -0.00004 -0.97833 D40 1.16021 -0.00006 0.00000 -0.00005 -0.00005 1.16016 D41 -3.06535 -0.00004 0.00000 -0.00004 -0.00004 -3.06539 D42 -3.08844 -0.00002 0.00000 -0.00002 -0.00002 -3.08846 D43 -0.94994 -0.00004 0.00000 -0.00004 -0.00004 -0.94998 D44 1.10768 -0.00003 0.00000 -0.00002 -0.00002 1.10766 D45 1.07765 -0.00003 0.00000 -0.00003 -0.00003 1.07762 D46 -3.06704 -0.00004 0.00000 -0.00004 -0.00004 -3.06708 D47 -1.00941 -0.00003 0.00000 -0.00003 -0.00003 -1.00944 D48 -0.00247 -0.00002 0.00000 -0.00002 -0.00002 -0.00249 D49 -3.12676 0.00021 0.00000 0.00019 0.00019 -3.12657 D50 2.07986 -0.00003 0.00000 -0.00003 -0.00003 2.07983 D51 -1.04442 0.00019 0.00000 0.00018 0.00018 -1.04424 D52 -2.09443 -0.00004 0.00000 -0.00003 -0.00003 -2.09446 D53 1.06447 0.00019 0.00000 0.00018 0.00018 1.06464 D54 1.04414 -0.00004 0.00000 -0.00004 -0.00004 1.04410 D55 -3.14142 -0.00005 0.00000 -0.00005 -0.00005 -3.14147 D56 -1.04765 -0.00002 0.00000 -0.00002 -0.00002 -1.04767 D57 -1.09219 -0.00003 0.00000 -0.00003 -0.00003 -1.09222 D58 1.00544 -0.00004 0.00000 -0.00004 -0.00004 1.00540 D59 3.09920 -0.00001 0.00000 -0.00001 -0.00001 3.09919 D60 3.11724 -0.00004 0.00000 -0.00003 -0.00003 3.11721 D61 -1.06831 -0.00005 0.00000 -0.00004 -0.00004 -1.06835 D62 1.02545 -0.00002 0.00000 -0.00001 -0.00001 1.02544 D63 2.21214 0.00023 0.00000 0.00022 0.00022 2.21236 D64 -0.90590 0.00002 0.00000 0.00002 0.00002 -0.90588 D65 -1.92603 0.00024 0.00000 0.00022 0.00022 -1.92581 D66 1.23912 0.00002 0.00000 0.00002 0.00002 1.23914 D67 0.15822 0.00023 0.00000 0.00021 0.00021 0.15843 D68 -2.95982 0.00001 0.00000 0.00001 0.00001 -2.95981 D69 -0.00704 0.00002 0.00000 0.00002 0.00002 -0.00702 D70 3.14045 0.00006 0.00000 0.00006 0.00006 3.14052 D71 3.10830 0.00006 0.00000 0.00006 0.00006 3.10836 D72 -0.02739 0.00010 0.00000 0.00010 0.00010 -0.02729 D73 3.00559 0.00005 0.00000 0.00004 0.00004 3.00564 D74 -0.13385 -0.00001 0.00000 -0.00001 -0.00001 -0.13387 D75 -0.14219 0.00000 0.00000 0.00000 0.00000 -0.14219 D76 3.00154 -0.00006 0.00000 -0.00005 -0.00005 3.00149 D77 3.14004 -0.00006 0.00000 -0.00006 -0.00006 3.13998 D78 -0.01124 -0.00009 0.00000 -0.00008 -0.00008 -0.01132 D79 -0.00366 -0.00001 0.00000 -0.00001 -0.00001 -0.00367 D80 3.12824 -0.00003 0.00000 -0.00003 -0.00003 3.12821 D81 3.14115 0.00007 0.00000 0.00007 0.00007 3.14122 D82 -0.00587 0.00005 0.00000 0.00005 0.00005 -0.00582 D83 0.00164 0.00002 0.00000 0.00002 0.00002 0.00166 D84 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D85 0.00343 -0.00001 0.00000 -0.00001 -0.00001 0.00342 D86 3.13913 0.00000 0.00000 0.00000 0.00000 3.13914 D87 -3.12859 0.00001 0.00000 0.00001 0.00001 -3.12858 D88 0.00711 0.00003 0.00000 0.00003 0.00003 0.00714 D89 3.13911 0.00003 0.00000 0.00003 0.00003 3.13914 D90 -0.00115 0.00003 0.00000 0.00002 0.00002 -0.00113 D91 0.00337 0.00001 0.00000 0.00001 0.00001 0.00338 D92 -3.13689 0.00001 0.00000 0.00001 0.00001 -3.13688 D93 -3.14109 -0.00002 0.00000 -0.00002 -0.00002 -3.14111 D94 0.00235 -0.00001 0.00000 -0.00001 -0.00001 0.00233 D95 -0.00084 -0.00002 0.00000 -0.00001 -0.00001 -0.00085 D96 -3.14058 -0.00001 0.00000 -0.00001 -0.00001 -3.14059 D97 0.00057 -0.00001 0.00000 -0.00001 -0.00001 0.00056 D98 -3.13555 0.00002 0.00000 0.00002 0.00002 -3.13554 D99 3.14030 -0.00001 0.00000 -0.00001 -0.00001 3.14029 D100 0.00418 0.00001 0.00000 0.00001 0.00001 0.00419 D101 -3.13066 0.00020 0.00000 0.00019 0.00019 -3.13046 D102 0.01199 0.00008 0.00000 0.00008 0.00008 0.01207 D103 -0.00547 -0.00001 0.00000 -0.00001 -0.00001 -0.00548 D104 3.13718 -0.00013 0.00000 -0.00012 -0.00012 3.13706 D105 0.01801 -0.00026 0.00000 -0.00025 -0.00025 0.01776 D106 3.13243 -0.00023 0.00000 -0.00022 -0.00022 3.13222 D107 -3.10686 -0.00005 0.00000 -0.00004 -0.00004 -3.10691 D108 0.00756 -0.00001 0.00000 -0.00001 -0.00001 0.00755 D109 3.14118 0.00001 0.00000 0.00001 0.00001 3.14119 D110 -0.00165 0.00004 0.00000 0.00004 0.00004 -0.00161 D111 -0.00147 0.00013 0.00000 0.00012 0.00012 -0.00135 D112 3.13888 0.00016 0.00000 0.00015 0.00015 3.13903 D113 -3.13587 -0.00002 0.00000 -0.00002 -0.00002 -3.13589 D114 -0.00018 0.00001 0.00000 0.00001 0.00001 -0.00018 D115 0.00696 -0.00005 0.00000 -0.00005 -0.00005 0.00692 D116 -3.14054 -0.00002 0.00000 -0.00002 -0.00002 -3.14056 D117 -0.00491 0.00003 0.00000 0.00003 0.00003 -0.00489 D118 3.13024 0.00005 0.00000 0.00004 0.00004 3.13029 D119 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14052 D120 -0.00537 0.00002 0.00000 0.00002 0.00002 -0.00535 D121 3.11244 0.00004 0.00000 0.00003 0.00003 3.11248 D122 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D123 -0.02286 0.00002 0.00000 0.00002 0.00002 -0.02284 D124 -3.13765 -0.00002 0.00000 -0.00002 -0.00002 -3.13767 Item Value Threshold Converged? Maximum Force 0.053282 0.000002 NO RMS Force 0.003309 0.000001 NO Maximum Displacement 0.031504 0.000006 NO RMS Displacement 0.003171 0.000004 NO Predicted change in Energy=-8.152766D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.866345 8.174308 6.738632 2 9 0 -1.877687 10.879170 2.961132 3 9 0 2.395097 9.434002 -0.058613 4 8 0 1.177701 8.344505 4.444270 5 7 0 1.091670 11.261655 4.976262 6 7 0 2.343704 11.016232 5.441868 7 7 0 2.305205 12.915512 4.185982 8 7 0 -0.468448 7.285551 6.510496 9 7 0 3.551650 3.961001 12.086840 10 6 0 3.021771 12.039260 4.938676 11 6 0 1.094753 12.386105 4.229387 12 6 0 0.007933 10.330821 5.195871 13 6 0 0.037029 9.137262 4.207152 14 6 0 -1.261345 8.283314 4.389559 15 6 0 -1.238531 7.052517 3.484970 16 6 0 -1.412761 7.873595 5.824347 17 6 0 -2.130858 7.455060 8.108000 18 6 0 -0.853021 7.041224 7.811948 19 6 0 2.798360 4.487604 11.356846 20 6 0 0.079104 6.386176 8.730988 21 6 0 -0.210931 6.265659 10.099376 22 6 0 0.673509 5.643691 10.962511 23 6 0 1.883227 5.126082 10.471912 24 6 0 2.185341 5.242914 9.106885 25 6 0 1.291081 5.865529 8.252037 26 6 0 0.144810 9.645265 2.779274 27 6 0 1.238285 9.300351 1.983177 28 6 0 1.328568 9.782893 0.686373 29 6 0 0.363440 10.607989 0.129055 30 6 0 -0.728072 10.964537 0.913806 31 6 0 -0.814701 10.482837 2.209647 32 1 0 4.079037 12.157557 5.132298 33 1 0 0.198143 12.778475 3.768043 34 1 0 1.047078 7.924841 5.312442 35 1 0 -2.116561 8.911246 4.121216 36 1 0 -2.677016 7.357113 9.035107 37 1 0 -1.135844 6.670820 10.497967 38 1 0 0.440519 5.558007 12.018452 39 1 0 3.119140 4.842618 8.726526 40 1 0 1.521804 5.951012 7.195739 41 1 0 2.010983 8.656087 2.382868 42 1 0 0.469417 10.964020 -0.889034 43 1 0 -1.508623 11.615063 0.536162 44 1 0 -0.929397 10.883609 5.102276 45 1 0 0.087473 9.958155 6.220070 46 1 0 -0.376774 6.424291 3.720779 47 1 0 -2.146764 6.459965 3.615860 48 1 0 -1.171513 7.347509 2.434519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.750077 0.000000 3 F 8.687470 5.428080 0.000000 4 O 4.652673 4.237880 4.790096 0.000000 5 N 5.320106 3.608896 5.512641 2.966510 0.000000 6 N 6.074762 4.898263 5.723757 3.081054 1.358164 7 N 7.465920 4.810773 5.490499 4.715091 2.198284 8 N 2.567459 5.243857 7.481238 2.846134 4.538418 9 N 9.356599 12.673489 13.371739 9.124671 10.483862 10 C 7.269635 5.409360 5.670360 4.158875 2.081195 11 C 6.302844 3.565772 5.365888 4.048159 1.349897 12 C 3.910516 2.974947 5.840586 2.424606 1.445394 13 C 3.970548 2.872795 4.883164 1.409192 2.493359 14 C 2.847113 3.026343 5.871958 2.440427 3.840757 15 C 3.807166 3.914870 5.606399 2.903045 5.036927 16 C 1.743345 4.177037 7.179406 2.972686 4.297717 17 C 1.712725 6.186993 9.544320 5.016033 5.889196 18 C 2.547422 6.269784 8.844286 4.142901 5.443801 19 C 8.185876 11.541471 12.447578 8.079971 9.461099 20 C 3.980272 7.570156 9.586978 4.839206 6.236469 21 C 4.689217 8.661240 10.955114 6.183051 7.273447 22 C 6.064301 9.896510 11.781151 7.073618 8.220192 23 C 6.766646 10.181077 11.389124 6.869387 8.274900 24 C 6.302477 9.276091 10.080455 5.689919 7.381287 25 C 4.990495 7.948042 9.111518 4.545026 6.315745 26 C 5.187223 2.376150 3.627950 2.351819 2.887216 27 C 6.382031 3.627443 2.350528 2.640889 3.581448 28 C 7.537552 4.081228 1.346927 4.026601 4.543788 29 C 7.748602 3.621719 2.353952 4.940391 4.944999 30 C 6.803395 2.349563 3.611415 4.791734 4.461310 31 C 5.481811 1.360790 4.067906 3.679086 3.448909 32 H 8.166083 6.467674 6.099096 4.840507 3.122716 33 H 6.278044 2.927035 5.536732 4.590959 2.135164 34 H 4.172665 4.776083 5.739596 0.973089 3.354003 35 H 2.820659 2.296863 6.172464 3.358232 4.067957 36 H 2.444883 7.066611 10.617700 6.075325 6.776626 37 H 4.403147 8.663973 11.469268 6.693351 7.518431 38 H 6.756987 10.757505 12.833520 8.104088 9.085595 39 H 7.132875 9.728721 9.939000 5.862603 7.705786 40 H 4.940430 7.333157 8.094411 3.663031 5.771830 41 H 6.556914 4.516441 2.591048 2.245177 3.789434 42 H 8.780153 4.509975 2.595919 5.983950 5.905716 43 H 7.221692 2.560903 4.511077 5.760747 5.157607 44 H 3.710760 2.341746 6.307805 3.364504 2.059978 45 H 3.489420 3.915456 6.709823 2.635513 2.062663 46 H 4.285787 4.761906 5.570048 2.574306 5.208901 47 H 3.634347 4.475538 6.555544 3.910220 5.949317 48 H 4.699089 3.639866 4.825958 3.248370 5.186809 6 7 8 9 10 6 N 0.000000 7 N 2.277278 0.000000 8 N 4.792510 6.692755 0.000000 9 N 9.766836 12.006684 7.636062 0.000000 10 C 1.326485 1.359350 6.103277 10.799782 0.000000 11 C 2.215071 1.321874 5.801957 11.779571 2.082496 12 C 2.446656 3.602493 3.350947 10.030852 3.473921 13 C 3.221149 4.406840 2.998289 10.061597 4.226748 14 C 4.644628 5.849699 2.474386 10.054623 5.723088 15 C 5.689719 6.886523 3.130677 10.319665 6.717964 16 C 4.912584 6.475217 1.307028 8.897898 6.148353 17 C 6.309668 8.054652 2.311787 7.767272 7.590065 18 C 5.624680 7.591395 1.378902 6.867577 6.946227 19 C 8.821375 11.076738 6.479788 1.173733 9.913139 20 C 6.114257 8.261042 2.457493 5.403869 7.416082 21 C 7.126464 9.247686 3.739860 4.839265 8.391522 22 C 7.882338 10.072892 4.880595 3.518417 9.094186 23 C 7.759333 10.018293 5.087878 2.597892 8.927766 24 C 6.840222 9.115833 4.237475 3.519977 8.016477 25 C 5.961108 8.201433 2.854010 4.841810 7.217243 26 C 3.715386 4.164210 4.457169 11.425770 4.321010 27 C 4.016061 4.365783 5.241085 11.659517 4.406520 28 C 5.016608 4.797331 6.586835 12.992582 5.102960 29 C 5.684548 5.055074 7.242473 14.047625 5.678706 30 C 5.471912 4.869724 6.702632 13.863702 5.604991 31 C 4.550526 4.422401 5.370273 12.615797 4.958686 32 H 2.099962 2.148602 6.805549 10.762311 1.081340 33 H 3.242008 2.152478 6.175565 12.577609 3.144788 34 H 3.354801 5.268643 2.034906 8.238773 4.579034 35 H 5.105786 5.965766 3.326833 10.958317 6.070846 36 H 7.176918 8.901255 3.355079 7.722884 8.436790 37 H 7.520239 9.522507 4.089405 5.642716 8.775626 38 H 8.755901 10.906765 5.843647 3.497749 9.939453 39 H 7.035893 9.297884 4.873346 3.500861 8.133200 40 H 5.422918 7.627359 2.492320 5.657145 6.664157 41 H 3.877946 4.634704 5.006322 10.889654 4.358864 42 H 6.602727 5.738835 8.316475 15.063723 6.452352 43 H 6.266177 5.436694 7.451128 14.751583 6.331393 44 H 3.293342 3.928216 3.891218 10.806777 4.119954 45 H 2.610690 4.219219 2.745216 9.076640 3.818779 46 H 5.607947 7.038847 2.921078 9.565109 6.675421 47 H 6.652682 7.862516 3.446339 10.510674 7.719593 48 H 5.904272 6.793956 4.136632 11.266943 6.772514 11 12 13 14 15 11 C 0.000000 12 C 2.517828 0.000000 13 C 3.416761 1.550160 0.000000 14 C 4.733893 2.540372 1.564697 0.000000 15 C 5.869032 3.902325 2.548483 1.527633 0.000000 16 C 5.403172 2.907114 2.512781 1.499805 2.485400 17 C 7.054319 4.617892 4.769293 3.907539 4.725536 18 C 6.722821 4.290286 4.263815 3.663641 4.344132 19 C 10.774473 8.937969 8.964507 8.912447 9.210955 20 C 7.569353 5.297390 5.294840 4.923813 5.449851 21 C 8.580293 6.373210 6.559412 6.146243 6.739842 22 C 9.537954 7.460987 7.631843 7.342681 7.845655 23 C 9.607224 7.644779 7.664544 7.539991 7.891380 24 C 8.718059 6.776720 6.617293 6.586109 6.826674 25 C 7.664083 5.561065 5.351446 5.222959 5.525649 26 C 3.243058 2.515684 1.519381 2.534798 3.022249 27 C 3.819416 3.591245 2.532919 3.615687 3.666437 28 C 4.402764 4.730737 3.805364 4.761300 4.677297 29 C 4.528713 5.086829 4.347466 5.118197 5.144888 30 C 4.041859 4.390829 3.843233 4.422013 4.709072 31 C 3.368649 3.101189 2.554612 3.128803 3.684180 32 H 3.126250 4.462611 5.129903 6.639360 7.553255 33 H 1.081989 2.840049 3.671131 4.766850 5.910225 34 H 4.591096 2.623386 1.926611 2.511778 3.053622 35 H 4.732746 2.771923 2.167123 1.094396 2.151888 36 H 7.912771 5.549021 5.817570 4.943995 5.741606 37 H 8.771268 6.543398 6.858084 6.318903 7.024127 38 H 10.378848 8.337535 8.601760 8.277901 8.824573 39 H 9.012580 7.229489 6.954719 7.059485 7.165672 40 H 7.098735 5.047178 4.613936 4.589140 4.754216 41 H 4.261707 3.837959 2.730574 3.856669 3.787534 42 H 5.348982 6.135143 5.430940 6.168084 6.111371 43 H 4.583883 5.065778 4.690918 5.100036 5.439233 44 H 2.667698 1.092211 2.187454 2.716558 4.169954 45 H 3.297328 1.092790 2.174453 2.824034 4.204972 46 H 6.161761 4.193432 2.787114 2.164648 1.092199 47 H 6.782550 4.703476 3.505210 2.169603 1.092308 48 H 5.809041 4.232766 2.793925 2.169327 1.093142 16 17 18 19 20 16 C 0.000000 17 C 2.430207 0.000000 18 C 2.226366 1.375417 0.000000 19 C 7.733500 6.607419 5.693844 0.000000 20 C 3.589796 2.532698 1.463755 4.230138 0.000000 21 C 4.722893 3.011041 2.499221 3.714640 1.403970 22 C 5.977100 4.392467 3.769541 2.450924 2.425757 23 C 6.325521 5.208176 4.269688 1.424160 2.805978 24 C 5.535510 4.951861 3.760641 2.451247 2.425815 25 C 4.151718 3.775847 2.484575 3.716236 1.403337 26 C 3.851923 6.194432 5.753652 10.354590 6.785932 27 C 4.880396 7.229778 6.591798 10.651857 7.441040 28 C 6.128547 8.512754 7.940397 12.002474 8.821262 29 C 6.562633 8.934543 8.557362 13.017344 9.586334 30 C 5.842614 8.126541 7.936773 12.784501 9.095122 31 C 4.497986 6.759458 6.575101 11.518172 7.753026 32 H 6.999365 8.338530 7.594906 9.960588 7.890429 33 H 5.557089 7.252463 7.097476 11.536447 8.093607 34 H 2.513062 4.258534 3.261700 7.170524 3.871811 35 H 2.114878 4.244423 4.326086 9.802010 5.696220 36 H 3.489137 1.080467 2.218752 6.603355 2.937925 37 H 4.833846 2.705000 2.726148 4.580619 2.163177 38 H 6.867571 5.049992 4.644121 2.672621 3.409385 39 H 6.176374 5.896601 4.631240 2.673484 3.409459 40 H 3.766791 4.054173 2.684785 4.591946 2.151218 41 H 4.917123 7.167597 6.347063 9.926152 7.013079 42 H 7.626454 10.001042 9.635573 14.047402 10.660854 43 H 6.478632 8.661728 8.618984 13.654230 9.849736 44 H 3.132924 4.715171 4.702348 9.691476 5.866134 45 H 2.598593 3.840671 3.453562 7.978867 4.366213 46 H 2.756584 4.836012 4.164743 8.493631 5.031051 47 H 2.722963 4.601064 4.429310 9.395069 5.578930 48 H 3.438881 5.755023 5.395552 10.175798 6.491049 21 22 23 24 25 21 C 0.000000 22 C 1.383504 0.000000 23 C 2.413073 1.404288 0.000000 24 C 2.788040 2.426851 1.402933 0.000000 25 C 2.414292 2.788777 2.413558 1.384960 0.000000 26 C 8.070451 9.124554 9.089653 7.973902 6.749183 27 C 8.785344 9.711776 9.481514 8.252692 7.148384 28 C 10.165905 11.097798 10.851281 9.604712 8.519766 29 C 10.890043 11.920746 11.804056 10.616251 9.451681 30 C 10.330614 11.456540 11.500601 10.409202 9.161140 31 C 8.966435 10.111614 10.209734 9.166730 7.890775 32 H 8.819873 9.381869 9.098060 8.197300 7.556129 33 H 9.092298 10.143544 10.312152 9.446527 8.312011 34 H 5.220173 6.104628 5.928940 4.783949 3.597432 35 H 6.809475 8.078659 8.405778 7.537899 6.160527 36 H 2.899226 4.228087 5.276146 5.302594 4.310895 37 H 1.085584 2.131796 3.391413 3.873538 3.403330 38 H 2.146628 1.084729 2.158647 3.408946 3.873488 39 H 3.872872 3.409173 2.157360 1.084846 2.147857 40 H 3.395951 3.873322 3.397711 2.143399 1.084576 41 H 8.378278 9.190954 8.826657 7.542715 6.538548 42 H 11.970072 12.992562 12.851127 11.644477 10.498996 43 H 11.034273 12.211787 12.342230 11.300750 10.021487 44 H 6.841978 8.022993 8.360201 7.586563 6.327136 45 H 5.364008 6.438074 6.682202 5.913396 4.725161 46 H 6.382724 7.359016 7.236764 6.080314 4.860685 47 H 6.769134 7.911607 8.063840 7.099274 5.802264 48 H 7.800201 8.890093 8.880645 7.760042 6.488771 26 27 28 29 30 26 C 0.000000 27 C 1.395859 0.000000 28 C 2.408414 1.386614 0.000000 29 C 2.828126 2.431674 1.386672 0.000000 30 C 2.445889 2.789198 2.382809 1.390813 0.000000 31 C 1.395229 2.379981 2.721009 2.394273 1.385187 32 H 5.227473 5.113753 5.741982 6.421780 6.505941 33 H 3.285957 4.045366 4.443879 4.240349 3.506410 34 H 3.192317 3.607298 4.993206 5.876576 5.633729 35 H 2.730091 3.997200 4.942351 4.996669 4.053565 36 H 7.234210 8.296715 9.572381 9.956422 9.097660 37 H 8.370521 9.222395 10.584219 11.192117 10.509920 38 H 10.107202 10.740034 12.126595 12.917663 12.406020 39 H 8.202552 8.299504 9.605026 10.712138 10.645071 40 H 5.920202 6.202360 7.555958 8.542088 8.346261 41 H 2.149003 1.082540 2.147901 3.406464 3.871629 42 H 3.911645 3.407131 2.148280 1.083741 2.164304 43 H 3.412550 3.872628 3.380690 2.164384 1.084002 44 H 2.843195 4.115135 5.080372 5.145904 4.194086 45 H 3.455469 4.439407 5.673873 6.131794 5.462083 46 H 3.396050 3.728189 4.836943 5.563428 5.349424 47 H 4.012147 4.710839 5.630425 5.972022 5.441043 48 H 2.670439 3.134394 3.903526 4.278081 3.948683 31 32 33 34 35 31 C 0.000000 32 H 5.940981 0.000000 33 H 2.953711 4.160297 0.000000 34 H 4.431355 5.209714 5.163683 0.000000 35 H 2.796218 7.067267 4.520846 3.521452 0.000000 36 H 7.734680 9.160810 8.087006 5.296171 5.184184 37 H 9.128573 9.278452 9.185578 5.764320 6.829660 38 H 11.047271 10.208428 10.966456 7.137254 8.952609 39 H 9.474012 8.206596 9.802887 5.044751 8.073115 40 H 7.131467 7.022709 7.753414 2.769147 5.608332 41 H 3.369201 4.908819 4.711600 3.169580 4.485932 42 H 3.388557 7.121119 5.005417 6.930267 6.000314 43 H 2.136355 7.255392 3.835575 6.554556 4.531316 44 H 2.922512 5.168004 2.577216 3.564398 2.502409 45 H 4.143996 4.685425 3.738835 2.424665 3.218535 46 H 4.352826 7.397093 6.380315 2.610056 3.061398 47 H 4.464899 8.574541 6.741314 3.901907 2.503013 48 H 3.163568 7.614647 5.757571 3.679388 2.486631 36 37 38 39 40 36 H 0.000000 37 H 2.232972 0.000000 38 H 4.675056 2.456654 0.000000 39 H 6.325609 4.958348 4.303902 0.000000 40 H 4.794839 4.299526 4.958043 2.474536 0.000000 41 H 8.241174 8.927409 10.242506 7.484153 5.542604 42 H 11.018094 12.274861 13.993892 11.702632 9.570858 43 H 9.577440 11.127536 13.127455 11.591560 9.252834 44 H 5.563947 6.848627 8.835848 8.125234 5.892495 45 H 4.725702 5.532041 7.287468 6.453065 4.366513 46 H 5.865438 6.824020 8.382709 6.307187 3.987975 47 H 5.518540 6.959153 8.838049 7.514284 5.151016 48 H 6.770110 8.091870 9.881940 8.017078 5.645652 41 42 43 44 45 41 H 0.000000 42 H 4.290492 0.000000 43 H 4.955148 2.523427 0.000000 44 H 4.582889 6.152962 4.660464 0.000000 45 H 4.485464 7.190062 6.131857 1.771991 0.000000 46 H 3.531615 6.524994 6.194109 4.701005 4.353180 47 H 4.861079 6.886580 6.038775 4.822866 4.900108 48 H 3.441414 5.178591 4.682886 4.436164 4.767694 46 47 48 46 H 0.000000 47 H 1.773456 0.000000 48 H 1.771555 1.770428 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2416254 0.0699524 0.0647235 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.4434432092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000488 -0.000250 0.000329 Rot= 1.000000 0.000000 -0.000015 -0.000015 Ang= 0.00 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 3.22D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2817 1533. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2860 1476. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28489061 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 -0.000095895 -0.000271360 -0.000076616 2 9 -0.000091596 -0.000114926 -0.000060139 3 9 -0.000016607 -0.000061412 -0.000034150 4 8 0.000264445 0.000474331 0.000501644 5 7 -0.000528461 0.000185364 0.000323004 6 7 0.000106234 0.000040503 -0.000170737 7 7 0.000448489 0.000116799 -0.000031030 8 7 0.000013601 0.000088929 0.000002365 9 7 -0.006697539 0.004688759 -0.006491192 10 6 0.000422159 -0.000065143 -0.000093529 11 6 -0.000565579 0.000064805 0.000285743 12 6 -0.000027075 0.000024786 -0.000257239 13 6 0.000234529 0.000123403 0.000036586 14 6 -0.000132629 -0.000192140 -0.000045652 15 6 -0.000189673 0.000027255 -0.000046083 16 6 0.000197171 0.000473439 0.000172814 17 6 -0.000087364 -0.000214902 -0.000075105 18 6 -0.000022930 -0.000013223 0.000000945 19 6 0.006539903 -0.004607015 0.006336245 20 6 -0.000000542 0.000119627 -0.000031992 21 6 -0.000062017 -0.000162834 0.000085311 22 6 -0.000166593 0.000113819 0.000070515 23 6 0.000230656 -0.000171457 0.000215273 24 6 0.000029841 -0.000002771 -0.000205231 25 6 0.000113019 -0.000046382 -0.000007175 26 6 -0.000351735 -0.000930841 -0.000328198 27 6 -0.000128318 -0.000174013 -0.000029528 28 6 0.000025782 -0.000014689 0.000023285 29 6 -0.000018626 0.000160883 0.000050861 30 6 0.000079909 0.000092147 0.000010987 31 6 0.000222492 0.000436800 0.000111957 32 1 0.000020416 0.000033252 0.000037381 33 1 0.000017261 -0.000198170 -0.000265998 34 1 -0.000231748 -0.000375268 -0.000298629 35 1 0.000095676 0.000133331 0.000042249 36 1 0.000048307 0.000125035 0.000043757 37 1 0.000047069 0.000073549 0.000023715 38 1 -0.000002811 -0.000003183 -0.000005103 39 1 0.000002299 0.000011946 -0.000002104 40 1 0.000016450 0.000005104 0.000004590 41 1 0.000095541 0.000149042 0.000070131 42 1 0.000002811 0.000018402 0.000008260 43 1 -0.000020642 -0.000029791 -0.000015066 44 1 -0.000061356 -0.000087265 0.000117460 45 1 0.000171453 -0.000030086 -0.000024868 46 1 0.000034316 0.000028096 -0.000042196 47 1 0.000036993 -0.000044996 0.000061122 48 1 -0.000017084 0.000002465 0.000001359 ------------------------------------------------------------------- Cartesian Forces: Max 0.006697539 RMS 0.001230241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010440235 RMS 0.000653636 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 Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 ITU= 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00330574 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29444 -0.00001 0.00000 -0.00003 -0.00003 3.29442 R2 3.23658 -0.00001 0.00000 -0.00006 -0.00006 3.23652 R3 2.57152 0.00000 0.00000 0.00002 0.00002 2.57154 R4 2.54532 0.00002 0.00000 0.00011 0.00011 2.54543 R5 2.66299 0.00001 0.00000 0.00003 0.00003 2.66301 R6 1.83887 -0.00007 0.00000 -0.00035 -0.00035 1.83852 R7 2.56656 0.00028 0.00000 0.00136 0.00136 2.56792 R8 2.55094 0.00002 0.00000 0.00008 0.00008 2.55102 R9 2.73140 0.00004 0.00000 0.00020 0.00020 2.73160 R10 2.50669 0.00012 0.00000 0.00056 0.00056 2.50725 R11 2.56880 0.00007 0.00000 0.00032 0.00032 2.56912 R12 2.49798 0.00062 0.00000 0.00296 0.00296 2.50094 R13 2.46992 -0.00003 0.00000 -0.00013 -0.00013 2.46979 R14 2.60575 -0.00000 0.00000 -0.00000 -0.00000 2.60575 R15 2.21803 -0.01044 0.00000 -0.05000 -0.05000 2.16803 R16 2.04344 0.00003 0.00000 0.00015 0.00015 2.04358 R17 2.04466 0.00003 0.00000 0.00013 0.00013 2.04479 R18 2.92938 0.00002 0.00000 0.00009 0.00009 2.92947 R19 2.06398 -0.00000 0.00000 -0.00001 -0.00001 2.06397 R20 2.06507 -0.00000 0.00000 -0.00000 -0.00000 2.06507 R21 2.95685 -0.00001 0.00000 -0.00003 -0.00003 2.95682 R22 2.87121 0.00001 0.00000 0.00005 0.00005 2.87127 R23 2.88681 0.00001 0.00000 0.00002 0.00002 2.88683 R24 2.83422 -0.00001 0.00000 -0.00003 -0.00003 2.83419 R25 2.06811 -0.00001 0.00000 -0.00004 -0.00004 2.06807 R26 2.06396 0.00000 0.00000 0.00001 0.00001 2.06397 R27 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.59916 -0.00000 0.00000 -0.00001 -0.00001 2.59916 R30 2.04179 0.00000 0.00000 0.00001 0.00001 2.04179 R31 2.76610 0.00001 0.00000 0.00003 0.00003 2.76613 R32 2.69127 -0.00024 0.00000 -0.00113 -0.00113 2.69014 R33 2.65312 0.00010 0.00000 0.00049 0.00049 2.65361 R34 2.65192 0.00012 0.00000 0.00056 0.00056 2.65248 R35 2.61444 -0.00006 0.00000 -0.00028 -0.00028 2.61416 R36 2.05146 -0.00000 0.00000 -0.00001 -0.00001 2.05145 R37 2.65372 0.00017 0.00000 0.00081 0.00081 2.65453 R38 2.04984 -0.00000 0.00000 -0.00002 -0.00002 2.04982 R39 2.65116 0.00016 0.00000 0.00078 0.00078 2.65193 R40 2.61720 -0.00005 0.00000 -0.00026 -0.00026 2.61694 R41 2.05006 -0.00000 0.00000 -0.00002 -0.00002 2.05005 R42 2.04955 -0.00000 0.00000 -0.00001 -0.00001 2.04955 R43 2.63779 -0.00004 0.00000 -0.00018 -0.00018 2.63761 R44 2.63660 0.00010 0.00000 0.00046 0.00046 2.63706 R45 2.62032 0.00002 0.00000 0.00010 0.00010 2.62042 R46 2.04570 0.00001 0.00000 0.00003 0.00003 2.04574 R47 2.62043 0.00007 0.00000 0.00034 0.00034 2.62077 R48 2.62826 -0.00005 0.00000 -0.00026 -0.00026 2.62800 R49 2.04797 -0.00000 0.00000 -0.00001 -0.00001 2.04797 R50 2.61762 -0.00000 0.00000 -0.00001 -0.00001 2.61762 R51 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55962 A2 1.85885 -0.00001 0.00000 -0.00005 -0.00005 1.85879 A3 1.91569 -0.00013 0.00000 -0.00064 -0.00064 1.91505 A4 2.12086 0.00011 0.00000 0.00053 0.00053 2.12139 A5 2.24237 0.00001 0.00000 0.00005 0.00005 2.24243 A6 1.77401 0.00028 0.00000 0.00135 0.00135 1.77537 A7 1.77865 0.00010 0.00000 0.00046 0.00046 1.77911 A8 1.95379 -0.00000 0.00000 -0.00000 -0.00000 1.95379 A9 2.02387 -0.00020 0.00000 -0.00094 -0.00094 2.02293 A10 2.11326 0.00010 0.00000 0.00050 0.00050 2.11376 A11 2.14603 0.00009 0.00000 0.00044 0.00044 2.14647 A12 1.93250 -0.00005 0.00000 -0.00023 -0.00023 1.93227 A13 2.13660 -0.00002 0.00000 -0.00008 -0.00008 2.13652 A14 2.21378 0.00007 0.00000 0.00034 0.00034 2.21411 A15 1.96587 0.00000 0.00000 0.00001 0.00001 1.96588 A16 1.88021 -0.00001 0.00000 -0.00003 -0.00003 1.88018 A17 1.88330 0.00002 0.00000 0.00008 0.00008 1.88339 A18 1.92959 -0.00000 0.00000 -0.00002 -0.00002 1.92957 A19 1.91118 -0.00002 0.00000 -0.00009 -0.00009 1.91108 A20 1.89165 0.00001 0.00000 0.00005 0.00005 1.89170 A21 1.91880 -0.00001 0.00000 -0.00006 -0.00006 1.91873 A22 1.92308 0.00002 0.00000 0.00008 0.00008 1.92315 A23 1.86377 0.00000 0.00000 0.00001 0.00001 1.86379 A24 1.90740 -0.00001 0.00000 -0.00005 -0.00005 1.90735 A25 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A26 1.92932 0.00000 0.00000 0.00002 0.00002 1.92934 A27 1.93723 0.00001 0.00000 0.00004 0.00004 1.93727 A28 1.92238 0.00001 0.00000 0.00006 0.00006 1.92245 A29 1.88254 -0.00000 0.00000 -0.00002 -0.00002 1.88252 A30 1.92611 -0.00002 0.00000 -0.00012 -0.00012 1.92600 A31 1.90578 -0.00000 0.00000 -0.00001 -0.00001 1.90577 A32 1.88853 0.00001 0.00000 0.00004 0.00004 1.88857 A33 1.92555 -0.00001 0.00000 -0.00003 -0.00003 1.92553 A34 1.93231 0.00001 0.00000 0.00004 0.00004 1.93236 A35 1.93106 -0.00000 0.00000 -0.00001 -0.00001 1.93105 A36 1.89457 -0.00001 0.00000 -0.00004 -0.00004 1.89453 A37 1.89053 -0.00001 0.00000 -0.00006 -0.00006 1.89047 A38 1.88864 0.00002 0.00000 0.00009 0.00009 1.88873 A39 1.98744 0.00000 0.00000 0.00002 0.00002 1.98746 A40 2.13977 0.00001 0.00000 0.00007 0.00007 2.13983 A41 2.15577 -0.00001 0.00000 -0.00007 -0.00007 2.15570 A42 1.93180 -0.00000 0.00000 -0.00002 -0.00002 1.93178 A43 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A44 2.24854 0.00000 0.00000 0.00002 0.00002 2.24857 A45 1.99210 0.00000 0.00000 0.00000 0.00000 1.99210 A46 2.08781 0.00000 0.00000 0.00002 0.00002 2.08784 A47 2.20325 -0.00001 0.00000 -0.00002 -0.00002 2.20323 A48 2.11626 -0.00002 0.00000 -0.00008 -0.00008 2.11618 A49 2.09637 -0.00001 0.00000 -0.00004 -0.00004 2.09633 A50 2.07055 0.00003 0.00000 0.00013 0.00013 2.07068 A51 2.11133 0.00000 0.00000 0.00002 0.00002 2.11134 A52 2.09651 0.00001 0.00000 0.00004 0.00004 2.09655 A53 2.07531 -0.00001 0.00000 -0.00005 -0.00005 2.07525 A54 2.09261 -0.00002 0.00000 -0.00011 -0.00011 2.09249 A55 2.10078 0.00001 0.00000 0.00004 0.00004 2.10082 A56 2.08978 0.00002 0.00000 0.00008 0.00008 2.08986 A57 2.09637 -0.00001 0.00000 -0.00005 -0.00005 2.09632 A58 2.09849 -0.00001 0.00000 -0.00003 -0.00003 2.09846 A59 2.08832 0.00002 0.00000 0.00008 0.00008 2.08841 A60 2.09318 -0.00003 0.00000 -0.00013 -0.00013 2.09305 A61 2.08952 0.00002 0.00000 0.00009 0.00009 2.08960 A62 2.10048 0.00001 0.00000 0.00004 0.00004 2.10053 A63 2.11038 0.00000 0.00000 0.00002 0.00002 2.11039 A64 2.07931 0.00001 0.00000 0.00005 0.00005 2.07936 A65 2.09349 -0.00001 0.00000 -0.00007 -0.00007 2.09342 A66 2.10474 -0.00004 0.00000 -0.00018 -0.00018 2.10456 A67 2.13603 0.00005 0.00000 0.00022 0.00022 2.13624 A68 2.04229 -0.00001 0.00000 -0.00005 -0.00005 2.04224 A69 2.09255 -0.00001 0.00000 -0.00003 -0.00003 2.09253 A70 2.08937 -0.00000 0.00000 -0.00001 -0.00001 2.08935 A71 2.10126 0.00001 0.00000 0.00004 0.00004 2.10130 A72 2.06996 -0.00001 0.00000 -0.00003 -0.00003 2.06993 A73 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A74 2.13842 0.00000 0.00000 0.00002 0.00002 2.13844 A75 2.06234 0.00001 0.00000 0.00003 0.00003 2.06237 A76 2.10015 0.00000 0.00000 0.00001 0.00001 2.10016 A77 2.12067 -0.00001 0.00000 -0.00004 -0.00004 2.12064 A78 2.08034 -0.00000 0.00000 -0.00002 -0.00002 2.08032 A79 2.12044 -0.00000 0.00000 -0.00000 -0.00000 2.12044 A80 2.08239 0.00001 0.00000 0.00003 0.00003 2.08242 A81 2.07897 0.00002 0.00000 0.00009 0.00009 2.07906 A82 2.05352 -0.00003 0.00000 -0.00014 -0.00014 2.05338 A83 2.15039 0.00001 0.00000 0.00005 0.00005 2.15044 A84 3.14072 -0.00001 0.00000 -0.00004 -0.00004 3.14069 A85 3.14228 -0.00001 0.00000 -0.00004 -0.00004 3.14224 D1 -0.00267 0.00003 0.00000 0.00014 0.00014 -0.00253 D2 -3.12297 -0.00016 0.00000 -0.00079 -0.00079 -3.12376 D3 0.00532 -0.00003 0.00000 -0.00013 -0.00013 0.00519 D4 -3.11258 -0.00006 0.00000 -0.00031 -0.00031 -3.11289 D5 1.18833 0.00031 0.00000 0.00147 0.00147 1.18980 D6 -0.91497 0.00032 0.00000 0.00153 0.00153 -0.91344 D7 -3.01096 0.00030 0.00000 0.00145 0.00145 -3.00951 D8 0.00830 -0.00001 0.00000 -0.00003 -0.00003 0.00827 D9 3.05866 -0.00013 0.00000 -0.00064 -0.00064 3.05803 D10 -0.01070 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0.00000 0.00000 0.00509 D29 3.14117 -0.00004 0.00000 -0.00018 -0.00018 3.14099 D30 1.15519 0.00011 0.00000 0.00051 0.00051 1.15570 D31 -3.01526 0.00011 0.00000 0.00053 0.00053 -3.01473 D32 -0.89326 0.00011 0.00000 0.00053 0.00053 -0.89273 D33 -3.02349 0.00010 0.00000 0.00047 0.00047 -3.02302 D34 -0.91075 0.00010 0.00000 0.00049 0.00049 -0.91026 D35 1.21125 0.00010 0.00000 0.00049 0.00049 1.21174 D36 -0.94043 0.00010 0.00000 0.00046 0.00046 -0.93997 D37 1.17230 0.00010 0.00000 0.00049 0.00049 1.17279 D38 -2.98888 0.00010 0.00000 0.00048 0.00048 -2.98840 D39 -0.97833 -0.00004 0.00000 -0.00018 -0.00018 -0.97851 D40 1.16016 -0.00005 0.00000 -0.00026 -0.00026 1.15990 D41 -3.06539 -0.00004 0.00000 -0.00018 -0.00018 -3.06557 D42 -3.08846 -0.00003 0.00000 -0.00012 -0.00012 -3.08858 D43 -0.94998 -0.00004 0.00000 -0.00020 -0.00020 -0.95017 D44 1.10766 -0.00003 0.00000 -0.00012 -0.00012 1.10754 D45 1.07762 -0.00002 0.00000 -0.00011 -0.00011 1.07752 D46 -3.06708 -0.00004 0.00000 -0.00018 -0.00018 -3.06726 D47 -1.00944 -0.00002 0.00000 -0.00011 -0.00011 -1.00955 D48 -0.00249 -0.00002 0.00000 -0.00008 -0.00008 -0.00256 D49 -3.12657 0.00021 0.00000 0.00098 0.00098 -3.12558 D50 2.07983 -0.00003 0.00000 -0.00014 -0.00014 2.07969 D51 -1.04424 0.00019 0.00000 0.00092 0.00092 -1.04333 D52 -2.09446 -0.00004 0.00000 -0.00019 -0.00019 -2.09466 D53 1.06464 0.00018 0.00000 0.00087 0.00087 1.06551 D54 1.04410 -0.00004 0.00000 -0.00018 -0.00018 1.04392 D55 -3.14147 -0.00004 0.00000 -0.00021 -0.00021 3.14151 D56 -1.04767 -0.00002 0.00000 -0.00008 -0.00008 -1.04775 D57 -1.09222 -0.00004 0.00000 -0.00021 -0.00021 -1.09243 D58 1.00540 -0.00005 0.00000 -0.00024 -0.00024 1.00516 D59 3.09919 -0.00002 0.00000 -0.00011 -0.00011 3.09908 D60 3.11721 -0.00004 0.00000 -0.00018 -0.00018 3.11703 D61 -1.06835 -0.00004 0.00000 -0.00022 -0.00022 -1.06857 D62 1.02544 -0.00002 0.00000 -0.00008 -0.00008 1.02536 D63 2.21236 0.00023 0.00000 0.00112 0.00112 2.21348 D64 -0.90588 0.00002 0.00000 0.00010 0.00010 -0.90577 D65 -1.92581 0.00024 0.00000 0.00114 0.00114 -1.92467 D66 1.23914 0.00002 0.00000 0.00012 0.00012 1.23926 D67 0.15843 0.00023 0.00000 0.00108 0.00108 0.15951 D68 -2.95981 0.00001 0.00000 0.00006 0.00006 -2.95975 D69 -0.00702 0.00002 0.00000 0.00010 0.00010 -0.00692 D70 3.14052 0.00006 0.00000 0.00029 0.00029 3.14081 D71 3.10836 0.00006 0.00000 0.00030 0.00030 3.10866 D72 -0.02729 0.00010 0.00000 0.00049 0.00049 -0.02680 D73 3.00564 0.00005 0.00000 0.00022 0.00022 3.00586 D74 -0.13387 -0.00001 0.00000 -0.00004 -0.00004 -0.13390 D75 -0.14219 0.00000 0.00000 0.00002 0.00002 -0.14217 D76 3.00149 -0.00005 0.00000 -0.00024 -0.00024 3.00125 D77 3.13998 -0.00006 0.00000 -0.00029 -0.00029 3.13970 D78 -0.01132 -0.00009 0.00000 -0.00041 -0.00041 -0.01173 D79 -0.00367 -0.00001 0.00000 -0.00003 -0.00003 -0.00370 D80 3.12821 -0.00003 0.00000 -0.00016 -0.00016 3.12805 D81 3.14122 0.00007 0.00000 0.00033 0.00033 3.14155 D82 -0.00582 0.00005 0.00000 0.00024 0.00024 -0.00559 D83 0.00166 0.00002 0.00000 0.00008 0.00008 0.00174 D84 3.13781 -0.00000 0.00000 -0.00002 -0.00002 3.13779 D85 0.00342 -0.00001 0.00000 -0.00007 -0.00007 0.00335 D86 3.13914 0.00000 0.00000 0.00001 0.00001 3.13914 D87 -3.12858 0.00001 0.00000 0.00005 0.00005 -3.12852 D88 0.00714 0.00003 0.00000 0.00013 0.00013 0.00727 D89 3.13914 0.00002 0.00000 0.00011 0.00011 3.13925 D90 -0.00113 0.00002 0.00000 0.00012 0.00012 -0.00101 D91 0.00338 0.00001 0.00000 0.00004 0.00004 0.00342 D92 -3.13688 0.00001 0.00000 0.00004 0.00004 -3.13684 D93 -3.14111 -0.00001 0.00000 -0.00006 -0.00006 -3.14117 D94 0.00233 -0.00001 0.00000 -0.00005 -0.00005 0.00229 D95 -0.00085 -0.00001 0.00000 -0.00007 -0.00007 -0.00092 D96 -3.14059 -0.00001 0.00000 -0.00005 -0.00005 -3.14064 D97 0.00056 -0.00001 0.00000 -0.00003 -0.00003 0.00053 D98 -3.13554 0.00001 0.00000 0.00007 0.00007 -3.13547 D99 3.14029 -0.00001 0.00000 -0.00005 -0.00005 3.14024 D100 0.00419 0.00001 0.00000 0.00005 0.00005 0.00424 D101 -3.13046 0.00020 0.00000 0.00097 0.00097 -3.12950 D102 0.01207 0.00008 0.00000 0.00039 0.00039 0.01245 D103 -0.00548 -0.00001 0.00000 -0.00003 -0.00003 -0.00551 D104 3.13706 -0.00013 0.00000 -0.00061 -0.00061 3.13644 D105 0.01776 -0.00026 0.00000 -0.00124 -0.00124 0.01652 D106 3.13222 -0.00023 0.00000 -0.00109 -0.00109 3.13113 D107 -3.10691 -0.00005 0.00000 -0.00022 -0.00022 -3.10712 D108 0.00755 -0.00001 0.00000 -0.00006 -0.00006 0.00749 D109 3.14119 0.00001 0.00000 0.00004 0.00004 3.14123 D110 -0.00161 0.00004 0.00000 0.00018 0.00018 -0.00143 D111 -0.00135 0.00013 0.00000 0.00063 0.00063 -0.00072 D112 3.13903 0.00016 0.00000 0.00077 0.00077 3.13980 D113 -3.13589 -0.00002 0.00000 -0.00009 -0.00009 -3.13597 D114 -0.00018 0.00001 0.00000 0.00004 0.00004 -0.00014 D115 0.00692 -0.00005 0.00000 -0.00023 -0.00023 0.00669 D116 -3.14056 -0.00002 0.00000 -0.00011 -0.00011 -3.14066 D117 -0.00489 0.00003 0.00000 0.00013 0.00013 -0.00476 D118 3.13029 0.00005 0.00000 0.00022 0.00022 3.13051 D119 -3.14052 0.00000 0.00000 0.00001 0.00001 -3.14052 D120 -0.00535 0.00002 0.00000 0.00010 0.00010 -0.00525 D121 3.11248 0.00003 0.00000 0.00017 0.00017 3.11264 D122 -0.00235 0.00000 0.00000 0.00001 0.00001 -0.00234 D123 -0.02284 0.00002 0.00000 0.00008 0.00008 -0.02276 D124 -3.13767 -0.00002 0.00000 -0.00008 -0.00008 -3.13775 Item Value Threshold Converged? Maximum Force 0.010440 0.000002 NO RMS Force 0.000654 0.000001 NO Maximum Displacement 0.031689 0.000006 NO RMS Displacement 0.003306 0.000004 NO Predicted change in Energy=-1.092534D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.866274 8.172953 6.739720 2 9 0 -1.877809 10.879243 2.960917 3 9 0 2.395697 9.433415 -0.057530 4 8 0 1.177927 8.344651 4.445156 5 7 0 1.091183 11.262402 4.975625 6 7 0 2.344534 11.018098 5.440372 7 7 0 2.305460 12.916282 4.183350 8 7 0 -0.467784 7.285940 6.511615 9 7 0 3.534882 3.971259 12.070079 10 6 0 3.023031 12.040759 4.936239 11 6 0 1.093565 12.386358 4.227925 12 6 0 0.007926 10.331061 5.196143 13 6 0 0.037074 9.137109 4.207823 14 6 0 -1.261183 8.283115 4.390733 15 6 0 -1.238505 7.052033 3.486506 16 6 0 -1.412303 7.873663 5.825611 17 6 0 -2.130539 7.453739 8.108935 18 6 0 -0.852405 7.040821 7.812903 19 6 0 2.798661 4.486298 11.356670 20 6 0 0.079890 6.385749 8.731779 21 6 0 -0.210563 6.264261 10.100258 22 6 0 0.673698 5.642075 10.963183 23 6 0 1.884009 5.124935 10.472318 24 6 0 2.186585 5.242813 9.107061 25 6 0 1.292386 5.865733 8.252594 26 6 0 0.144636 9.644613 2.779722 27 6 0 1.238176 9.299579 1.983936 28 6 0 1.329022 9.782508 0.687258 29 6 0 0.364340 10.608379 0.129871 30 6 0 -0.727238 10.965005 0.914251 31 6 0 -0.814511 10.482864 2.209881 32 1 0 4.080459 12.159260 5.129290 33 1 0 0.196648 12.777682 3.766130 34 1 0 1.046823 7.924342 5.312735 35 1 0 -2.116475 8.910902 4.122385 36 1 0 -2.676711 7.355291 9.035985 37 1 0 -1.135639 6.668990 10.498891 38 1 0 0.440443 5.555641 12.018995 39 1 0 3.120570 4.843048 8.726623 40 1 0 1.523313 5.951975 7.196406 41 1 0 2.010797 8.655358 2.383893 42 1 0 0.470803 10.964753 -0.888043 43 1 0 -1.507454 11.615878 0.536504 44 1 0 -0.929698 10.883383 5.102784 45 1 0 0.088127 9.958715 6.220405 46 1 0 -0.376551 6.424030 3.722217 47 1 0 -2.146565 6.459329 3.617904 48 1 0 -1.171814 7.346719 2.435950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.751886 0.000000 3 F 8.687906 5.428102 0.000000 4 O 4.652963 4.238471 4.789838 0.000000 5 N 5.321484 3.608431 5.511769 2.966849 0.000000 6 N 6.077472 4.898486 5.721955 3.082003 1.358883 7 N 7.468670 4.810781 5.488495 4.715896 2.199428 8 N 2.567407 5.244755 7.480965 2.845960 4.538931 9 N 9.329617 12.648885 13.349599 9.100618 10.462491 10 C 7.272990 5.410107 5.668291 4.160143 2.083129 11 C 6.304142 3.564515 5.364751 4.048419 1.349939 12 C 3.911660 2.975355 5.840231 2.424604 1.445501 13 C 3.971087 2.873427 4.883046 1.409205 2.493499 14 C 2.847138 3.027289 5.872223 2.440492 3.840817 15 C 3.806507 3.915672 5.607013 2.903277 5.037076 16 C 1.743331 4.178118 7.179487 2.972671 4.298078 17 C 1.712695 6.188702 9.544479 5.016269 5.890929 18 C 2.547374 6.271101 8.844116 4.142939 5.445129 19 C 8.185300 11.542434 12.446699 8.079771 9.463024 20 C 3.980236 7.571455 9.586615 4.839228 6.238041 21 C 4.689256 8.663022 10.955217 6.183535 7.275838 22 C 6.064189 9.898201 11.781157 7.074097 8.222726 23 C 6.766674 10.182557 11.388701 6.869629 8.277119 24 C 6.302492 9.277054 10.079415 5.689653 7.382691 25 C 4.990641 7.949041 9.110643 4.544747 6.316886 26 C 5.187769 2.376431 3.627930 2.351864 2.887072 27 C 6.382263 3.627560 2.350607 2.640667 3.581129 28 C 7.538135 4.081191 1.346985 4.026420 4.542769 29 C 7.749727 3.621522 2.354160 4.940452 4.943418 30 C 6.804933 2.349470 3.611489 4.791993 4.459805 31 C 5.483143 1.360799 4.067915 3.679431 3.447998 32 H 8.169530 6.468481 6.096865 4.841898 3.124697 33 H 6.279113 2.925032 5.535370 4.590832 2.135215 34 H 4.172580 4.776605 5.739033 0.972903 3.355333 35 H 2.820853 2.297897 6.172877 3.358259 4.067756 36 H 2.444859 7.068446 10.617907 6.075589 6.778575 37 H 4.403222 8.665916 11.469543 6.693888 7.520947 38 H 6.756881 10.759359 12.833651 8.104659 9.088435 39 H 7.132906 9.729481 9.937718 5.862256 7.706912 40 H 4.940625 7.333823 8.093273 3.662454 5.772282 41 H 6.556811 4.516622 2.591151 2.244776 3.789386 42 H 8.781401 4.509744 2.596144 5.983976 5.903903 43 H 7.223574 2.560776 4.511165 5.761055 5.155934 44 H 3.711645 2.342334 6.307893 3.364479 2.060046 45 H 3.491005 3.916189 6.709195 2.635219 2.062814 46 H 4.285181 4.762591 5.570300 2.574457 5.209138 47 H 3.633212 4.476550 6.556382 3.910375 5.949448 48 H 4.698542 3.640432 4.826891 3.248701 5.186876 6 7 8 9 10 6 N 0.000000 7 N 2.277001 0.000000 8 N 4.794340 6.694210 0.000000 9 N 9.748224 11.988553 7.609531 0.000000 10 C 1.326780 1.359518 6.105399 10.782880 0.000000 11 C 2.215195 1.323442 5.802354 11.758966 2.084223 12 C 2.447734 3.603856 3.351048 10.006872 3.475842 13 C 3.222059 4.407757 2.998193 10.036719 4.228205 14 C 4.645758 5.850656 2.474264 10.028295 5.724679 15 C 5.690820 6.887285 3.130497 10.293401 6.719361 16 C 4.914234 6.476634 1.306957 8.871121 6.150436 17 C 6.312857 8.057771 2.311784 7.740499 7.593816 18 C 5.627438 7.593867 1.378901 6.840617 6.949359 19 C 8.824581 11.079910 6.479369 1.147274 9.916762 20 C 6.117240 8.263730 2.457523 5.376892 7.419390 21 C 7.130359 9.251462 3.740100 4.813149 8.395901 22 C 7.886365 10.076848 4.880751 3.493310 9.098713 23 C 7.762855 10.021667 5.088029 2.570835 8.931638 24 C 6.842768 9.118069 4.237498 3.494885 8.019194 25 C 5.963427 8.203371 2.854154 4.815704 7.219715 26 C 3.715518 4.164511 4.457065 11.401379 4.321717 27 C 4.015506 4.365439 5.240698 11.635984 4.406344 28 C 5.014982 4.795480 6.586691 12.969389 5.101295 29 C 5.682469 5.052233 7.242768 14.023988 5.676400 30 C 5.470318 4.867417 6.703232 13.839460 5.603405 31 C 4.549957 4.421574 5.370797 12.591335 4.958507 32 H 2.100585 2.149070 6.807832 10.747817 1.081418 33 H 3.242320 2.154152 6.175628 12.555973 3.146530 34 H 3.357330 5.270592 2.034430 8.214560 4.581707 35 H 5.106659 5.966598 3.326726 10.931777 6.072305 36 H 7.180354 8.904758 3.355088 7.696836 8.440888 37 H 7.524291 9.526588 4.089625 5.617842 8.780293 38 H 8.760267 10.911217 5.843804 3.476841 9.944443 39 H 7.037962 9.299614 4.873424 3.479995 8.135328 40 H 5.424357 7.628356 2.492563 5.632258 6.665643 41 H 3.877626 4.634689 5.005673 10.866730 4.358902 42 H 6.600194 5.735282 8.316824 15.040295 6.449335 43 H 6.264430 5.434046 7.451928 14.727142 6.329573 44 H 3.294345 3.929922 3.890985 10.782074 4.122054 45 H 2.611918 4.220588 2.745463 9.052538 3.820688 46 H 5.609083 7.039543 2.920950 9.539506 6.676725 47 H 6.653851 7.863364 3.446035 10.483730 7.721081 48 H 5.905106 6.794474 4.136471 11.241136 6.773639 11 12 13 14 15 11 C 0.000000 12 C 2.517996 0.000000 13 C 3.416752 1.550209 0.000000 14 C 4.733702 2.540355 1.564682 0.000000 15 C 5.868839 3.902368 2.548518 1.527647 0.000000 16 C 5.403368 2.907246 2.512812 1.499788 2.485295 17 C 7.056048 4.619131 4.769796 3.907515 4.724822 18 C 6.724108 4.291070 4.264059 3.663556 4.343606 19 C 10.776702 8.938767 8.964509 8.911927 9.209842 20 C 7.570967 5.298244 5.295092 4.923734 5.449311 21 C 8.582838 6.374711 6.560135 6.146402 6.739360 22 C 9.540720 7.462479 7.632525 7.342749 7.845075 23 C 9.609656 7.646008 7.665024 7.540027 7.890840 24 C 8.719570 6.777323 6.617286 6.585917 6.826065 25 C 7.665248 5.561554 5.351437 5.222875 5.525243 26 C 3.242672 2.515749 1.519409 2.534829 3.022267 27 C 3.818979 3.591064 2.532729 3.615613 3.666487 28 C 4.401341 4.730355 3.805266 4.761624 4.677979 29 C 4.526260 5.086359 4.347578 5.118996 5.146232 30 C 4.039307 4.390553 3.843566 4.423071 4.710546 31 C 3.366978 3.101162 2.555000 3.129620 3.685125 32 H 3.128189 4.464561 5.131419 6.641016 7.554726 33 H 1.082057 2.840160 3.670740 4.766186 5.909392 34 H 4.592230 2.623966 1.926454 2.511115 3.052665 35 H 4.732260 2.771802 2.167082 1.094373 2.151876 36 H 7.914800 5.550394 5.818131 4.943981 5.740829 37 H 8.773976 6.545047 6.858892 6.319079 7.023592 38 H 10.382005 8.339245 8.602559 8.277985 8.823912 39 H 9.013798 7.229877 6.954599 7.059303 7.165192 40 H 7.099144 5.047161 4.613633 4.589056 4.754064 41 H 4.261705 3.837737 2.730272 3.856400 3.787397 42 H 5.346207 6.134586 5.431046 6.168990 6.112921 43 H 4.580997 5.065508 4.691316 5.101278 5.440912 44 H 2.667940 1.092207 2.187482 2.716301 4.169767 45 H 3.297625 1.092788 2.174426 2.824176 4.205111 46 H 6.161683 4.193467 2.787059 2.164644 1.092206 47 H 6.782348 4.703507 3.505252 2.169646 1.092308 48 H 5.808707 4.232818 2.794001 2.169332 1.093140 16 17 18 19 20 16 C 0.000000 17 C 2.430179 0.000000 18 C 2.226307 1.375414 0.000000 19 C 7.732987 6.606853 5.693343 0.000000 20 C 3.589756 2.532693 1.463771 4.229620 0.000000 21 C 4.723025 3.011069 2.499400 3.714182 1.404228 22 C 5.977126 4.392335 3.769581 2.450738 2.425865 23 C 6.325588 5.208215 4.269785 1.423561 2.806060 24 C 5.535458 4.951971 3.760737 2.451060 2.425965 25 C 4.151792 3.776085 2.484811 3.715777 1.403632 26 C 3.851982 6.194907 5.753846 10.354522 6.786117 27 C 4.880239 7.229867 6.591614 10.651335 7.440795 28 C 6.128721 8.513109 7.940422 12.001919 8.821147 29 C 6.563275 8.935415 8.557857 13.017174 9.586675 30 C 5.843557 8.127836 7.937650 12.784746 9.095867 31 C 4.498753 6.760648 6.575937 11.518575 7.753803 32 H 7.001545 8.342464 7.598246 9.964819 7.894043 33 H 5.556940 7.253973 7.098483 11.538363 8.094944 34 H 2.512551 4.258619 3.261675 7.170652 3.871963 35 H 2.114876 4.244538 4.326084 9.801560 5.696221 36 H 3.489118 1.080471 2.218764 6.602757 2.937925 37 H 4.833977 2.705097 2.726355 4.580245 2.163428 38 H 6.867599 5.049881 4.644182 2.672706 3.409526 39 H 6.176361 5.896727 4.631373 2.673583 3.409646 40 H 3.766936 4.054459 2.685087 4.591571 2.151512 41 H 4.916715 7.167333 6.346559 9.925348 7.012503 42 H 7.627193 10.001991 9.636109 14.047146 10.661195 43 H 6.479805 8.663334 8.620106 13.654653 9.850708 44 H 3.132698 4.716081 4.702765 9.691979 5.866650 45 H 2.598960 3.842386 3.454672 7.979698 4.367283 46 H 2.756535 4.835294 4.164202 8.492447 5.030459 47 H 2.722766 4.599834 4.428431 9.393435 5.578014 48 H 3.438794 5.754421 5.395111 10.174769 6.490585 21 22 23 24 25 21 C 0.000000 22 C 1.383355 0.000000 23 C 2.413239 1.404718 0.000000 24 C 2.788569 2.427638 1.403343 0.000000 25 C 2.414858 2.789281 2.413705 1.384824 0.000000 26 C 8.071134 9.125199 9.090046 7.973746 6.749044 27 C 8.785595 9.711995 9.481423 8.252015 7.147749 28 C 10.166266 11.098075 10.851193 9.604027 8.519201 29 C 10.890844 11.921431 11.804395 10.616017 9.451592 30 C 10.331828 11.457628 11.501377 10.409419 9.161481 31 C 8.967687 10.112779 10.210645 9.167105 7.891216 32 H 8.824647 9.386907 9.102421 8.200406 7.558893 33 H 9.094594 10.146035 10.314294 9.447732 8.312883 34 H 5.220850 6.105369 5.929490 4.783991 3.597353 35 H 6.809712 8.078788 8.405894 7.537785 6.160521 36 H 2.899123 4.227818 5.276145 5.302761 4.311173 37 H 1.085578 2.131624 3.391620 3.874061 3.403876 38 H 2.146509 1.084721 2.159074 3.409726 3.873982 39 H 3.873392 3.409960 2.157775 1.084837 2.147753 40 H 3.396499 3.873821 3.397895 2.143232 1.084573 41 H 8.378191 9.190861 8.826244 7.541708 6.537567 42 H 11.970867 12.993215 12.851398 11.644167 10.498869 43 H 11.035721 12.213083 12.343207 11.301165 10.022042 44 H 6.843112 8.024117 8.361133 7.586929 6.327382 45 H 5.365768 6.439738 6.683516 5.914055 4.725731 46 H 6.382200 7.358400 7.236134 6.079596 4.860181 47 H 6.768092 7.910431 8.062823 7.098377 5.801646 48 H 7.799829 8.889624 8.880179 7.759445 6.488370 26 27 28 29 30 26 C 0.000000 27 C 1.395762 0.000000 28 C 2.408359 1.386668 0.000000 29 C 2.828219 2.431892 1.386850 0.000000 30 C 2.446136 2.789395 2.382862 1.390676 0.000000 31 C 1.395473 2.380071 2.720959 2.394136 1.385184 32 H 5.228253 5.113668 5.740297 6.419421 6.504364 33 H 3.285091 4.044526 4.442161 4.237496 3.503224 34 H 3.192089 3.606770 4.992740 5.876386 5.633790 35 H 2.730147 3.997214 4.942798 4.997604 4.054805 36 H 7.234765 8.296866 9.572802 9.957381 9.099068 37 H 8.371321 9.222768 10.584739 11.193092 10.511321 38 H 10.107986 10.740385 12.127005 12.918484 12.407258 39 H 8.202246 8.298669 9.604129 10.711675 10.645052 40 H 5.919749 6.201419 7.555114 8.541734 8.346312 41 H 2.148921 1.082557 2.147988 3.406717 3.871841 42 H 3.911733 3.407335 2.148445 1.083738 2.164156 43 H 3.412816 3.872826 3.380765 2.164260 1.084004 44 H 2.843477 4.115255 5.080415 5.145875 4.194218 45 H 3.455453 4.439002 5.673323 6.131310 5.461933 46 H 3.395893 3.727968 4.837286 5.564409 5.350525 47 H 4.012255 4.710981 5.631333 5.973745 5.442917 48 H 2.670494 3.134650 3.904508 4.279743 3.950344 31 32 33 34 35 31 C 0.000000 32 H 5.940874 0.000000 33 H 2.951362 4.162287 0.000000 34 H 4.431512 5.212593 5.164270 0.000000 35 H 2.797114 7.068782 4.519894 3.520893 0.000000 36 H 7.735968 9.165137 8.088874 5.296331 5.184328 37 H 9.129975 9.283499 9.188100 5.765004 6.829937 38 H 11.048581 10.213987 10.969370 7.138093 8.952768 39 H 9.474192 8.209089 9.803786 5.044743 8.072985 40 H 7.131606 7.024411 7.753522 2.768662 5.608290 41 H 3.369336 4.908975 4.711185 3.168871 4.485759 42 H 3.388420 7.117919 5.002319 6.930047 6.001392 43 H 2.136371 7.253532 3.832002 6.554705 4.532808 44 H 2.922768 5.170129 2.577532 3.564637 2.502059 45 H 4.144127 4.687392 3.739226 2.425209 3.218675 46 H 4.353517 7.398490 6.379606 2.608961 3.061373 47 H 4.466065 8.576091 6.740490 3.900826 2.503122 48 H 3.164519 7.615839 5.756512 3.678572 2.486588 36 37 38 39 40 36 H 0.000000 37 H 2.232937 0.000000 38 H 4.674799 2.456481 0.000000 39 H 6.325783 4.958862 4.304717 0.000000 40 H 4.795159 4.300063 4.958533 2.474371 0.000000 41 H 8.240949 8.927425 10.242532 7.483016 5.541318 42 H 11.019138 12.275851 13.994680 11.702066 9.570478 43 H 9.579193 11.129201 13.128914 11.591716 9.253088 44 H 5.565030 6.849926 8.837199 8.125424 5.892308 45 H 4.727540 5.534017 7.289365 6.453440 4.366498 46 H 5.864649 6.823454 8.382011 6.306618 3.987770 47 H 5.517192 6.958011 8.836719 7.513593 5.150834 48 H 6.769435 8.091455 9.881401 8.016576 5.645437 41 42 43 44 45 41 H 0.000000 42 H 4.290740 0.000000 43 H 4.955362 2.523252 0.000000 44 H 4.582901 6.152889 4.660608 0.000000 45 H 4.484889 7.189478 6.131786 1.772020 0.000000 46 H 3.531199 6.526154 6.195401 4.700826 4.353259 47 H 4.860966 6.888616 6.040984 4.822643 4.900262 48 H 3.441549 5.180473 4.684684 4.436059 4.767817 46 47 48 46 H 0.000000 47 H 1.773437 0.000000 48 H 1.771520 1.770484 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417596 0.0699892 0.0647609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.1039012218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000692 0.000219 -0.000367 Rot= 1.000000 0.000001 0.000014 0.000019 Ang= 0.00 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 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2433 2172. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2439 1671. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28386836 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000105392 -0.000224979 -0.000134197 2 9 -0.000060019 -0.000126019 -0.000025693 3 9 -0.000058717 -0.000041139 -0.000010101 4 8 0.000259509 0.000549930 0.000330446 5 7 0.000396950 0.000579765 0.000278007 6 7 -0.000058644 -0.000179539 -0.000065359 7 7 -0.000796403 -0.000337209 -0.000032294 8 7 0.000048176 0.000066488 0.000054489 9 7 0.034203637 -0.023930064 0.033122345 10 6 -0.000697420 -0.000218354 -0.000243305 11 6 0.000887844 0.000431248 0.000329993 12 6 0.000072585 0.000017073 -0.000242351 13 6 0.000215267 0.000116563 0.000006583 14 6 -0.000114244 -0.000182535 -0.000039844 15 6 -0.000168650 0.000038286 -0.000052096 16 6 0.000095188 0.000482712 0.000128855 17 6 -0.000038445 -0.000235979 -0.000069195 18 6 -0.000053598 0.000000269 0.000022989 19 6 -0.033366164 0.023319914 -0.032313029 20 6 0.000224096 -0.000034515 0.000145489 21 6 -0.000136560 -0.000020310 -0.000341099 22 6 0.000718496 -0.000279544 -0.000245405 23 6 -0.001105735 0.000763063 -0.001072999 24 6 -0.000161906 -0.000099875 0.000780490 25 6 -0.000306515 0.000165808 -0.000039842 26 6 -0.000488540 -0.000754152 -0.000340830 27 6 -0.000067153 -0.000142368 -0.000129200 28 6 -0.000034909 0.000041531 -0.000023804 29 6 0.000178636 0.000030048 0.000036883 30 6 0.000017776 0.000090159 0.000080126 31 6 0.000293766 0.000303362 0.000200004 32 1 -0.000062116 0.000004947 0.000028378 33 1 0.000113424 -0.000141763 -0.000234347 34 1 -0.000247984 -0.000450111 -0.000114180 35 1 0.000081925 0.000151817 0.000031041 36 1 0.000052530 0.000115908 0.000036829 37 1 0.000019305 0.000087386 -0.000008884 38 1 -0.000000281 -0.000009747 0.000023112 39 1 0.000027577 0.000000063 -0.000003424 40 1 -0.000014899 0.000025313 -0.000010797 41 1 0.000080155 0.000145259 0.000051605 42 1 0.000013409 0.000013617 0.000004695 43 1 -0.000020776 -0.000028124 -0.000006911 44 1 -0.000053173 -0.000068058 0.000117556 45 1 0.000175081 -0.000024278 -0.000027203 46 1 0.000032272 0.000027401 -0.000039718 47 1 0.000034454 -0.000038635 0.000059625 48 1 -0.000023819 -0.000000631 -0.000003431 ------------------------------------------------------------------- Cartesian Forces: Max 0.034203637 RMS 0.006208967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053287082 RMS 0.003308373 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 ITU= 1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315565 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29442 -0.00004 0.00000 -0.00004 -0.00004 3.29438 R2 3.23652 0.00007 0.00000 0.00006 0.00006 3.23659 R3 2.57154 -0.00001 0.00000 -0.00001 -0.00001 2.57153 R4 2.54543 -0.00003 0.00000 -0.00003 -0.00003 2.54541 R5 2.66301 -0.00001 0.00000 -0.00001 -0.00001 2.66300 R6 1.83852 0.00013 0.00000 0.00012 0.00012 1.83864 R7 2.56792 -0.00051 0.00000 -0.00048 -0.00048 2.56744 R8 2.55102 -0.00010 0.00000 -0.00009 -0.00009 2.55092 R9 2.73160 -0.00008 0.00000 -0.00008 -0.00008 2.73152 R10 2.50725 -0.00030 0.00000 -0.00028 -0.00028 2.50697 R11 2.56912 -0.00014 0.00000 -0.00013 -0.00013 2.56898 R12 2.50094 -0.00115 0.00000 -0.00108 -0.00108 2.49987 R13 2.46979 0.00006 0.00000 0.00006 0.00006 2.46985 R14 2.60575 0.00001 0.00000 0.00001 0.00001 2.60575 R15 2.16803 0.05329 0.00000 0.05000 0.05000 2.21803 R16 2.04358 -0.00005 0.00000 -0.00005 -0.00005 2.04353 R17 2.04479 -0.00005 0.00000 -0.00004 -0.00004 2.04475 R18 2.92947 -0.00000 0.00000 -0.00000 -0.00000 2.92947 R19 2.06397 0.00000 0.00000 0.00000 0.00000 2.06397 R20 2.06507 -0.00000 0.00000 -0.00000 -0.00000 2.06507 R21 2.95682 -0.00003 0.00000 -0.00003 -0.00003 2.95679 R22 2.87127 -0.00001 0.00000 -0.00001 -0.00001 2.87126 R23 2.88683 0.00000 0.00000 0.00000 0.00000 2.88683 R24 2.83419 0.00001 0.00000 0.00001 0.00001 2.83420 R25 2.06807 0.00002 0.00000 0.00001 0.00001 2.06808 R26 2.06397 0.00000 0.00000 0.00000 0.00000 2.06397 R27 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.59916 -0.00002 0.00000 -0.00002 -0.00002 2.59914 R30 2.04179 -0.00001 0.00000 -0.00001 -0.00001 2.04179 R31 2.76613 0.00008 0.00000 0.00008 0.00008 2.76620 R32 2.69014 0.00131 0.00000 0.00123 0.00123 2.69137 R33 2.65361 -0.00027 0.00000 -0.00026 -0.00026 2.65335 R34 2.65248 -0.00030 0.00000 -0.00028 -0.00028 2.65220 R35 2.61416 0.00025 0.00000 0.00023 0.00023 2.61440 R36 2.05145 0.00001 0.00000 0.00001 0.00001 2.05146 R37 2.65453 -0.00059 0.00000 -0.00056 -0.00056 2.65398 R38 2.04982 0.00002 0.00000 0.00002 0.00002 2.04985 R39 2.65193 -0.00060 0.00000 -0.00056 -0.00056 2.65137 R40 2.61694 0.00023 0.00000 0.00022 0.00022 2.61716 R41 2.05005 0.00002 0.00000 0.00002 0.00002 2.05007 R42 2.04955 0.00001 0.00000 0.00001 0.00001 2.04955 R43 2.63761 0.00005 0.00000 0.00005 0.00005 2.63766 R44 2.63706 -0.00014 0.00000 -0.00014 -0.00014 2.63693 R45 2.62042 -0.00003 0.00000 -0.00003 -0.00003 2.62040 R46 2.04574 -0.00001 0.00000 -0.00001 -0.00001 2.04573 R47 2.62077 -0.00010 0.00000 -0.00010 -0.00010 2.62067 R48 2.62800 0.00007 0.00000 0.00007 0.00007 2.62806 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61762 -0.00000 0.00000 -0.00000 -0.00000 2.61762 R51 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 A1 1.55962 -0.00001 0.00000 -0.00001 -0.00001 1.55961 A2 1.85879 -0.00001 0.00000 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0.00008 0.00000 0.00007 0.00007 0.01253 D103 -0.00551 -0.00001 0.00000 -0.00001 -0.00001 -0.00552 D104 3.13644 -0.00012 0.00000 -0.00011 -0.00011 3.13633 D105 0.01652 -0.00024 0.00000 -0.00022 -0.00022 0.01630 D106 3.13113 -0.00021 0.00000 -0.00020 -0.00020 3.13093 D107 -3.10712 -0.00004 0.00000 -0.00004 -0.00004 -3.10716 D108 0.00749 -0.00001 0.00000 -0.00001 -0.00001 0.00747 D109 3.14123 0.00001 0.00000 0.00001 0.00001 3.14124 D110 -0.00143 0.00004 0.00000 0.00003 0.00003 -0.00140 D111 -0.00072 0.00012 0.00000 0.00011 0.00011 -0.00061 D112 3.13980 0.00015 0.00000 0.00014 0.00014 3.13994 D113 -3.13597 -0.00002 0.00000 -0.00002 -0.00002 -3.13599 D114 -0.00014 0.00001 0.00000 0.00000 0.00000 -0.00013 D115 0.00669 -0.00004 0.00000 -0.00004 -0.00004 0.00665 D116 -3.14066 -0.00002 0.00000 -0.00002 -0.00002 -3.14068 D117 -0.00476 0.00002 0.00000 0.00002 0.00002 -0.00473 D118 3.13051 0.00004 0.00000 0.00004 0.00004 3.13055 D119 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D120 -0.00525 0.00002 0.00000 0.00002 0.00002 -0.00523 D121 3.11264 0.00003 0.00000 0.00003 0.00003 3.11267 D122 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00233 D123 -0.02276 0.00001 0.00000 0.00001 0.00001 -0.02275 D124 -3.13775 -0.00001 0.00000 -0.00001 -0.00001 -3.13776 Item Value Threshold Converged? Maximum Force 0.053287 0.000002 NO RMS Force 0.003308 0.000001 NO Maximum Displacement 0.031440 0.000006 NO RMS Displacement 0.003156 0.000004 NO Predicted change in Energy=-7.924478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.866797 8.173430 6.739195 2 9 0 -1.877624 10.879641 2.960489 3 9 0 2.395942 9.433460 -0.057686 4 8 0 1.177638 8.344904 4.444985 5 7 0 1.090980 11.262743 4.975111 6 7 0 2.344036 11.018299 5.439840 7 7 0 2.304644 12.916276 4.182431 8 7 0 -0.468266 7.286460 6.511353 9 7 0 3.551135 3.958761 12.086716 10 6 0 3.022148 12.040866 4.935388 11 6 0 1.093301 12.386530 4.227246 12 6 0 0.007737 10.331463 5.195693 13 6 0 0.036876 9.137429 4.207474 14 6 0 -1.261471 8.283593 4.390353 15 6 0 -1.238870 7.052447 3.486210 16 6 0 -1.412726 7.874235 5.825250 17 6 0 -2.131180 7.454140 8.108473 18 6 0 -0.853012 7.041245 7.812589 19 6 0 2.798022 4.485839 11.356881 20 6 0 0.079203 6.386067 8.731534 21 6 0 -0.211300 6.264408 10.099847 22 6 0 0.672989 5.642004 10.962783 23 6 0 1.883076 5.124947 10.472124 24 6 0 2.185700 5.242979 9.107196 25 6 0 1.291623 5.866085 8.252549 26 6 0 0.144604 9.644809 2.779346 27 6 0 1.238193 9.299662 1.983632 28 6 0 1.329260 9.782665 0.687012 29 6 0 0.364821 10.608729 0.129619 30 6 0 -0.726815 10.965461 0.913936 31 6 0 -0.814306 10.483216 2.209512 32 1 0 4.079561 12.159468 5.128301 33 1 0 0.196399 12.777681 3.765329 34 1 0 1.046289 7.924456 5.312530 35 1 0 -2.116683 8.911458 4.121902 36 1 0 -2.677443 7.355671 9.035464 37 1 0 -1.136386 6.669141 10.498474 38 1 0 0.439644 5.555439 12.018577 39 1 0 3.119722 4.843199 8.726834 40 1 0 1.522711 5.952413 7.196399 41 1 0 2.010718 8.655372 2.383652 42 1 0 0.471459 10.965178 -0.888252 43 1 0 -1.506897 11.616478 0.536163 44 1 0 -0.929867 10.883811 5.102273 45 1 0 0.087913 9.959186 6.219979 46 1 0 -0.376977 6.424387 3.721999 47 1 0 -2.146982 6.459828 3.617620 48 1 0 -1.172100 7.347051 2.435634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.751911 0.000000 3 F 8.688020 5.428093 0.000000 4 O 4.652983 4.238307 4.789913 0.000000 5 N 5.321639 3.608058 5.511647 2.966871 0.000000 6 N 6.077366 4.897839 5.721644 3.081762 1.358630 7 N 7.468295 4.809615 5.487891 4.715561 2.198976 8 N 2.567407 5.244604 7.481014 2.845905 4.538955 9 N 9.356777 12.675095 13.371361 9.125119 10.486917 10 C 7.272582 5.408922 5.667583 4.159669 2.082417 11 C 6.304163 3.563956 5.364526 4.048365 1.349891 12 C 3.911835 2.975100 5.840199 2.424592 1.445460 13 C 3.971174 2.873253 4.883074 1.409201 2.493464 14 C 2.847151 3.027147 5.872301 2.440491 3.840742 15 C 3.806397 3.915584 5.607163 2.903309 5.037025 16 C 1.743312 4.177972 7.179559 2.972650 4.298054 17 C 1.712727 6.188706 9.544564 5.016261 5.891157 18 C 2.547420 6.271043 8.844186 4.142924 5.445313 19 C 8.186058 11.543040 12.447208 8.080368 9.464006 20 C 3.980326 7.571416 9.586672 4.839225 6.238299 21 C 4.689351 8.662992 10.955185 6.183451 7.276139 22 C 6.064397 9.898241 11.781106 7.074039 8.223116 23 C 6.766780 10.182535 11.388732 6.869655 8.277506 24 C 6.302595 9.277099 10.079653 5.689846 7.383095 25 C 4.990646 7.948948 9.110747 4.544786 6.317102 26 C 5.187860 2.376348 3.627940 2.351864 2.886992 27 C 6.382376 3.627520 2.350588 2.640737 3.581104 28 C 7.538265 4.081196 1.346971 4.026476 4.542598 29 C 7.749872 3.621571 2.354102 4.940441 4.943059 30 C 6.805042 2.349491 3.611466 4.791927 4.459361 31 C 5.483234 1.360796 4.067907 3.679342 3.447654 32 H 8.169172 6.467258 6.095913 4.841382 3.123972 33 H 6.279026 2.924363 5.535093 4.590672 2.135155 34 H 4.172482 4.776451 5.739153 0.972966 3.355593 35 H 2.820918 2.297776 6.172944 3.358261 4.067630 36 H 2.444880 7.068478 10.617995 6.075584 6.778841 37 H 4.403338 8.665965 11.469582 6.693849 7.521294 38 H 6.757093 10.759452 12.833639 8.104631 9.088892 39 H 7.132991 9.729483 9.937915 5.862411 7.707254 40 H 4.940621 7.333675 8.093329 3.662426 5.772358 41 H 6.556918 4.516561 2.591129 2.244885 3.789454 42 H 8.781557 4.509802 2.596081 5.983974 5.903505 43 H 7.223677 2.560806 4.511139 5.760973 5.155420 44 H 3.711788 2.342114 6.307908 3.364469 2.059996 45 H 3.491249 3.915973 6.709133 2.635149 2.062789 46 H 4.285070 4.762471 5.570424 2.574476 5.209115 47 H 3.633015 4.476508 6.556563 3.910389 5.949384 48 H 4.698460 3.640389 4.827077 3.248765 5.186822 6 7 8 9 10 6 N 0.000000 7 N 2.277048 0.000000 8 N 4.794142 6.693858 0.000000 9 N 9.771137 12.011184 7.636350 0.000000 10 C 1.326632 1.359448 6.105000 10.804709 0.000000 11 C 2.215126 1.322872 5.802271 11.783018 2.083602 12 C 2.447375 3.603296 3.351057 10.032607 3.475124 13 C 3.221706 4.407163 2.998185 10.062360 4.227488 14 C 4.645398 5.849971 2.474285 10.054817 5.723946 15 C 5.690507 6.886632 3.130508 10.319096 6.718684 16 C 4.913954 6.476101 1.306989 8.898135 6.149860 17 C 6.312875 8.057622 2.311751 7.767419 7.593636 18 C 5.627434 7.593736 1.378904 6.867779 6.949198 19 C 8.825560 11.080994 6.480067 1.173733 9.917875 20 C 6.117376 8.263810 2.457567 5.404015 7.419461 21 C 7.130560 9.251656 3.740042 4.839378 8.396087 22 C 7.886688 10.077227 4.880772 3.518559 9.099092 23 C 7.763244 10.022114 5.088090 2.597945 8.932125 24 C 6.843163 9.118495 4.237659 3.520109 8.019657 25 C 5.963574 8.203492 2.854197 4.841912 7.219847 26 C 3.715132 4.163763 4.457050 11.426405 4.320864 27 C 4.015218 4.364852 5.240729 11.659641 4.405628 28 C 5.014572 4.794668 6.586735 12.992607 5.100396 29 C 5.681856 5.051037 7.242791 14.048019 5.675193 30 C 5.469619 4.866054 6.703206 13.864549 5.602079 31 C 4.549337 4.420412 5.370738 12.616844 4.957323 32 H 2.100327 2.148898 6.807479 10.768026 1.081391 33 H 3.242184 2.153573 6.175430 12.580663 3.145916 34 H 3.357412 5.270564 2.034230 8.239574 4.581602 35 H 5.106247 5.965766 3.326766 10.958633 6.071453 36 H 7.180432 8.904686 3.355054 7.722974 8.440794 37 H 7.524512 9.526792 4.089572 5.642830 8.780475 38 H 8.760669 10.911706 5.843822 3.497914 9.944931 39 H 7.038315 9.300029 4.873556 3.501022 8.135785 40 H 5.424322 7.628290 2.492581 5.657239 6.665564 41 H 3.877475 4.634362 5.005716 10.889467 4.358431 42 H 6.599554 5.734037 8.316862 15.063999 6.448092 43 H 6.263670 5.432549 7.451892 14.752613 6.328154 44 H 3.294007 3.929260 3.890953 10.808244 4.121292 45 H 2.611595 4.220175 2.745487 9.078415 3.820118 46 H 5.608825 7.039014 2.920958 9.564406 6.676167 47 H 6.653525 7.862678 3.446026 10.509494 7.720389 48 H 5.904789 6.793771 4.136488 11.266447 6.772916 11 12 13 14 15 11 C 0.000000 12 C 2.517864 0.000000 13 C 3.416589 1.550207 0.000000 14 C 4.733460 2.540321 1.564668 0.000000 15 C 5.868611 3.902346 2.548509 1.527647 0.000000 16 C 5.403203 2.907237 2.512809 1.499794 2.485290 17 C 7.056180 4.619334 4.769877 3.907532 4.724711 18 C 6.724202 4.291220 4.264123 3.663600 4.343567 19 C 10.777694 8.939646 8.965225 8.912628 9.210399 20 C 7.571166 5.298437 5.295178 4.923806 5.449294 21 C 8.583111 6.374923 6.560176 6.146404 6.739221 22 C 9.541109 7.462769 7.632617 7.342817 7.844980 23 C 9.610038 7.646269 7.665136 7.540103 7.890805 24 C 8.719953 6.777614 6.617513 6.586117 6.826225 25 C 7.665416 5.561685 5.351516 5.222949 5.525291 26 C 3.242449 2.515742 1.519404 2.534817 3.022250 27 C 3.818841 3.591096 2.532776 3.615663 3.666546 28 C 4.401027 4.730306 3.805290 4.761705 4.678129 29 C 4.525682 5.086205 4.347547 5.119076 5.146423 30 C 4.038599 4.390325 3.843477 4.423093 4.710676 31 C 3.366426 3.100977 2.554898 3.129595 3.685157 32 H 3.127492 4.463844 5.130687 6.640301 7.554061 33 H 1.082035 2.839985 3.670473 4.765802 5.908994 34 H 4.592402 2.624104 1.926491 2.511005 3.052507 35 H 4.731936 2.771751 2.167072 1.094381 2.151879 36 H 7.914986 5.550619 5.818219 4.943993 5.740702 37 H 8.774300 6.545312 6.858985 6.319117 7.023480 38 H 10.382481 8.339587 8.602687 8.278069 8.823816 39 H 9.014129 7.230108 6.954781 7.059478 7.165350 40 H 7.099164 5.047183 4.613644 4.589113 4.754146 41 H 4.261694 3.837810 2.730340 3.856461 3.787456 42 H 5.345581 6.134412 5.431017 6.169085 6.113150 43 H 4.580186 5.065234 4.691208 5.101288 5.441047 44 H 2.667780 1.092207 2.187488 2.716234 4.169711 45 H 3.297543 1.092786 2.174412 2.824178 4.205113 46 H 6.161505 4.193450 2.787034 2.164641 1.092207 47 H 6.782100 4.703476 3.505241 2.169646 1.092307 48 H 5.808465 4.232807 2.794010 2.169337 1.093141 16 17 18 19 20 16 C 0.000000 17 C 2.430178 0.000000 18 C 2.226358 1.375406 0.000000 19 C 7.733730 6.607571 5.694046 0.000000 20 C 3.589844 2.532741 1.463811 4.230283 0.000000 21 C 4.723044 3.011141 2.499363 3.714763 1.404092 22 C 5.977233 4.392526 3.769652 2.451081 2.425837 23 C 6.325688 5.208285 4.269836 1.424213 2.806071 24 C 5.535644 4.951983 3.760790 2.451384 2.425923 25 C 4.151862 3.776011 2.484759 3.716342 1.403485 26 C 3.851979 6.194983 5.753896 10.355178 6.786178 27 C 4.880291 7.229959 6.591686 10.651937 7.440865 28 C 6.128791 8.513210 7.940500 12.002489 8.821216 29 C 6.563333 8.935522 8.557925 13.017745 9.586730 30 C 5.843557 8.127914 7.937683 12.785347 9.095897 31 C 4.498717 6.760710 6.575951 11.519194 7.753822 32 H 7.001013 8.342353 7.598151 9.966050 7.894195 33 H 5.556649 7.254007 7.098470 11.539270 8.095039 34 H 2.512401 4.258498 3.261549 7.171251 3.871884 35 H 2.114895 4.244612 4.326168 9.802314 5.696334 36 H 3.489110 1.080468 2.218746 6.603456 2.937959 37 H 4.834008 2.705169 2.726305 4.580747 2.163299 38 H 6.867707 5.050061 4.644235 2.672795 3.409475 39 H 6.176525 5.896724 4.631401 2.673639 3.409578 40 H 3.766994 4.054378 2.685015 4.592045 2.151374 41 H 4.916782 7.167416 6.346630 9.925911 7.012567 42 H 7.627266 10.002109 9.636187 14.047705 10.661257 43 H 6.479791 8.663410 8.620133 13.655266 9.850737 44 H 3.132634 4.716252 4.702875 9.692849 5.866809 45 H 2.598991 3.842660 3.454870 7.980601 4.367513 46 H 2.756537 4.835160 4.164139 8.492939 5.030408 47 H 2.722739 4.599638 4.428337 9.393927 5.577943 48 H 3.438796 5.754338 5.395088 10.175316 6.490577 21 22 23 24 25 21 C 0.000000 22 C 1.383479 0.000000 23 C 2.413167 1.404424 0.000000 24 C 2.788240 2.427080 1.403047 0.000000 25 C 2.414529 2.788958 2.413631 1.384939 0.000000 26 C 8.071153 9.125255 9.090119 7.973950 6.749101 27 C 8.785598 9.712007 9.481488 8.252249 7.147841 28 C 10.166263 11.098074 10.851242 9.604256 8.519294 29 C 10.890844 11.921442 11.804421 10.616203 9.451647 30 C 10.331825 11.457660 11.501395 10.409566 9.161494 31 C 8.967683 10.112821 10.210665 9.167234 7.891207 32 H 8.824936 9.387399 9.103048 8.200984 7.559114 33 H 9.094782 10.146348 10.314568 9.447994 8.312931 34 H 5.220698 6.105268 5.929492 4.784148 3.597332 35 H 6.809786 8.078939 8.406013 7.537997 6.160608 36 H 2.899246 4.228074 5.276216 5.302714 4.311068 37 H 1.085585 2.131767 3.391516 3.873738 3.403572 38 H 2.146600 1.084732 2.158782 3.409176 3.873672 39 H 3.873075 3.409408 2.157478 1.084849 2.147833 40 H 3.396196 3.873504 3.397784 2.143361 1.084577 41 H 8.378170 9.190832 8.826300 7.541956 6.537674 42 H 11.970869 12.993222 12.851424 11.644362 10.498936 43 H 11.035727 12.213134 12.343225 11.301300 10.022043 44 H 6.843315 8.024417 8.361367 7.587170 6.327467 45 H 5.366031 6.440076 6.683803 5.914334 4.725859 46 H 6.382005 7.358227 7.236060 6.079752 4.860228 47 H 6.767889 7.910278 8.062723 7.098472 5.801647 48 H 7.799705 8.889533 8.880147 7.759618 6.488427 26 27 28 29 30 26 C 0.000000 27 C 1.395789 0.000000 28 C 2.408376 1.386653 0.000000 29 C 2.828196 2.431831 1.386799 0.000000 30 C 2.446068 2.789336 2.382843 1.390711 0.000000 31 C 1.395401 2.380037 2.720965 2.394169 1.385183 32 H 5.227331 5.112808 5.739198 6.418014 6.502905 33 H 3.284773 4.044304 4.441793 4.236874 3.502415 34 H 3.192126 3.606880 4.992838 5.876418 5.633759 35 H 2.730143 3.997261 4.942873 4.997691 4.054838 36 H 7.234853 8.296965 9.572910 9.957501 9.099162 37 H 8.371407 9.222841 10.584811 11.193173 10.511397 38 H 10.108085 10.740438 12.127045 12.918539 12.407337 39 H 8.202402 8.298855 9.604312 10.711812 10.645155 40 H 5.919740 6.201449 7.555155 8.541743 8.346278 41 H 2.148940 1.082553 2.147967 3.406647 3.871778 42 H 3.911711 3.407278 2.148398 1.083738 2.164195 43 H 3.412741 3.872767 3.380741 2.164292 1.084003 44 H 2.843519 4.115329 5.080424 5.145792 4.194051 45 H 3.455431 4.439004 5.673255 6.131155 5.461727 46 H 3.395845 3.727989 4.837399 5.564547 5.350604 47 H 4.012253 4.711049 5.631516 5.974001 5.443116 48 H 2.670494 3.134727 3.904702 4.279998 3.950537 31 32 33 34 35 31 C 0.000000 32 H 5.939621 0.000000 33 H 2.950706 4.161590 0.000000 34 H 4.431454 5.212486 5.164294 0.000000 35 H 2.797114 7.067946 4.519422 3.520818 0.000000 36 H 7.736048 9.165124 8.088972 5.296218 5.184401 37 H 9.130049 9.283779 9.188352 5.764885 6.830054 38 H 11.048671 10.214603 10.969779 7.138020 8.952941 39 H 9.474274 8.209661 9.803997 5.044873 8.073170 40 H 7.131540 7.024390 7.753427 2.768555 5.608357 41 H 3.369288 4.908350 4.711074 3.169020 4.485815 42 H 3.388453 7.116434 5.001664 6.930088 6.001490 43 H 2.136366 7.251971 3.831074 6.554652 4.532824 44 H 2.922653 5.169367 2.577332 3.564713 2.501966 45 H 4.143966 4.686818 3.739116 2.425299 3.218680 46 H 4.353501 7.397945 6.379262 2.608771 3.061376 47 H 4.466144 8.575424 6.740068 3.900620 2.503140 48 H 3.164598 7.615101 5.756095 3.678475 2.486585 36 37 38 39 40 36 H 0.000000 37 H 2.233065 0.000000 38 H 4.675043 2.456607 0.000000 39 H 6.325732 4.958551 4.304147 0.000000 40 H 4.795058 4.299790 4.958228 2.474476 0.000000 41 H 8.241036 8.927469 10.242541 7.483215 5.541360 42 H 11.019267 12.275936 13.994732 11.702214 9.570503 43 H 9.579288 11.129288 13.129016 11.591808 9.253048 44 H 5.565229 6.850187 8.837554 8.125614 5.892299 45 H 4.727836 5.534331 7.289750 6.453644 4.366495 46 H 5.864498 6.823285 8.381834 6.306777 3.987860 47 H 5.516970 6.957820 8.836551 7.513703 5.150901 48 H 6.769333 8.091367 9.881315 8.016745 5.645520 41 42 43 44 45 41 H 0.000000 42 H 4.290673 0.000000 43 H 4.955298 2.523299 0.000000 44 H 4.582999 6.152782 4.660379 0.000000 45 H 4.484921 7.189302 6.131541 1.772025 0.000000 46 H 3.531226 6.526335 6.195489 4.700777 4.353256 47 H 4.861025 6.888926 6.041202 4.822571 4.900259 48 H 3.441619 5.180768 4.684879 4.436024 4.767824 46 47 48 46 H 0.000000 47 H 1.773434 0.000000 48 H 1.771514 1.770494 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2416394 0.0699375 0.0647085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.2997347208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000453 -0.000268 0.000344 Rot= 1.000000 0.000000 -0.000015 -0.000013 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3448. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2273 259. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3448. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 3559 3374. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28489767 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 -0.000099522 -0.000249312 -0.000068092 2 9 -0.000066586 -0.000117147 -0.000029663 3 9 -0.000049940 -0.000044455 -0.000013034 4 8 0.000250430 0.000512807 0.000380699 5 7 0.000061089 0.000407971 0.000307244 6 7 -0.000019204 -0.000138692 -0.000080736 7 7 -0.000351777 -0.000151714 -0.000042842 8 7 0.000045049 0.000065557 0.000024992 9 7 -0.006694613 0.004690444 -0.006488773 10 6 -0.000281308 -0.000135950 -0.000191114 11 6 0.000377178 0.000304487 0.000274402 12 6 0.000038921 0.000021063 -0.000247579 13 6 0.000218437 0.000119015 0.000013602 14 6 -0.000120061 -0.000178891 -0.000043459 15 6 -0.000169997 0.000028989 -0.000047264 16 6 0.000161140 0.000442678 0.000147156 17 6 -0.000093328 -0.000209383 -0.000068544 18 6 0.000020782 -0.000025134 0.000027459 19 6 0.006505587 -0.004583284 0.006304675 20 6 0.000046353 0.000079685 -0.000007281 21 6 -0.000033372 -0.000136711 -0.000024524 22 6 -0.000059877 0.000061225 0.000031298 23 6 0.000190430 -0.000145263 0.000195196 24 6 0.000006385 -0.000009463 -0.000099389 25 6 -0.000005495 0.000002031 0.000032283 26 6 -0.000436080 -0.000781703 -0.000329090 27 6 -0.000077179 -0.000144633 -0.000097726 28 6 -0.000013345 0.000023990 -0.000012300 29 6 0.000121051 0.000062604 0.000038125 30 6 0.000032377 0.000088149 0.000057998 31 6 0.000263823 0.000325767 0.000169266 32 1 -0.000032400 0.000014749 0.000029206 33 1 0.000076740 -0.000150764 -0.000229735 34 1 -0.000231096 -0.000416346 -0.000170077 35 1 0.000085935 0.000147298 0.000035693 36 1 0.000045916 0.000117465 0.000040696 37 1 0.000043311 0.000068150 0.000016158 38 1 0.000004205 -0.000005340 -0.000006715 39 1 0.000000992 0.000010970 0.000004051 40 1 0.000010378 0.000009765 0.000005176 41 1 0.000080739 0.000140222 0.000052867 42 1 0.000010482 0.000014963 0.000005901 43 1 -0.000019721 -0.000027188 -0.000008406 44 1 -0.000058105 -0.000074975 0.000118861 45 1 0.000174587 -0.000023754 -0.000024956 46 1 0.000032045 0.000027550 -0.000040126 47 1 0.000034343 -0.000039780 0.000056840 48 1 -0.000025700 0.000002293 0.000001579 ------------------------------------------------------------------- Cartesian Forces: Max 0.006694613 RMS 0.001224142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010437623 RMS 0.000652193 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 Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 ITU= 0 1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00336362 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29438 0.00000 0.00000 0.00002 0.00002 3.29440 R2 3.23659 -0.00001 0.00000 -0.00004 -0.00004 3.23654 R3 2.57153 0.00000 0.00000 0.00000 0.00000 2.57153 R4 2.54541 -0.00002 0.00000 -0.00009 -0.00009 2.54531 R5 2.66300 -0.00000 0.00000 -0.00001 -0.00001 2.66299 R6 1.83864 0.00006 0.00000 0.00029 0.00029 1.83893 R7 2.56744 -0.00023 0.00000 -0.00109 -0.00109 2.56635 R8 2.55092 -0.00002 0.00000 -0.00010 -0.00010 2.55083 R9 2.73152 -0.00004 0.00000 -0.00019 -0.00019 2.73133 R10 2.50697 -0.00011 0.00000 -0.00051 -0.00051 2.50646 R11 2.56898 -0.00005 0.00000 -0.00025 -0.00025 2.56873 R12 2.49987 -0.00051 0.00000 -0.00245 -0.00245 2.49742 R13 2.46985 0.00001 0.00000 0.00004 0.00004 2.46990 R14 2.60575 -0.00000 0.00000 -0.00002 -0.00002 2.60573 R15 2.21803 -0.01044 0.00000 -0.05000 -0.05000 2.16803 R16 2.04353 -0.00002 0.00000 -0.00012 -0.00012 2.04341 R17 2.04475 -0.00002 0.00000 -0.00010 -0.00010 2.04465 R18 2.92947 0.00001 0.00000 0.00003 0.00003 2.92949 R19 2.06397 0.00000 0.00000 0.00001 0.00001 2.06398 R20 2.06507 -0.00000 0.00000 -0.00001 -0.00001 2.06505 R21 2.95679 -0.00001 0.00000 -0.00006 -0.00006 2.95674 R22 2.87126 -0.00001 0.00000 -0.00003 -0.00003 2.87123 R23 2.88683 0.00000 0.00000 0.00001 0.00001 2.88684 R24 2.83420 0.00001 0.00000 0.00002 0.00002 2.83422 R25 2.06808 0.00001 0.00000 0.00004 0.00004 2.06812 R26 2.06397 0.00000 0.00000 0.00001 0.00001 2.06398 R27 2.06416 -0.00000 0.00000 -0.00001 -0.00001 2.06416 R28 2.06574 -0.00000 0.00000 -0.00001 -0.00001 2.06573 R29 2.59914 0.00001 0.00000 0.00004 0.00004 2.59918 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.76620 -0.00005 0.00000 -0.00022 -0.00022 2.76598 R32 2.69137 -0.00029 0.00000 -0.00137 -0.00137 2.69000 R33 2.65335 -0.00001 0.00000 -0.00005 -0.00005 2.65330 R34 2.65220 -0.00002 0.00000 -0.00010 -0.00010 2.65211 R35 2.61440 -0.00004 0.00000 -0.00020 -0.00020 2.61419 R36 2.05146 -0.00000 0.00000 -0.00002 -0.00002 2.05144 R37 2.65398 0.00004 0.00000 0.00021 0.00021 2.65419 R38 2.04985 -0.00001 0.00000 -0.00003 -0.00003 2.04982 R39 2.65137 0.00006 0.00000 0.00027 0.00027 2.65164 R40 2.61716 -0.00004 0.00000 -0.00019 -0.00019 2.61696 R41 2.05007 -0.00001 0.00000 -0.00003 -0.00003 2.05004 R42 2.04955 -0.00000 0.00000 -0.00001 -0.00001 2.04954 R43 2.63766 0.00003 0.00000 0.00014 0.00014 2.63780 R44 2.63693 -0.00008 0.00000 -0.00037 -0.00037 2.63656 R45 2.62040 -0.00002 0.00000 -0.00008 -0.00008 2.62032 R46 2.04573 -0.00001 0.00000 -0.00002 -0.00002 2.04570 R47 2.62067 -0.00005 0.00000 -0.00025 -0.00025 2.62042 R48 2.62806 0.00004 0.00000 0.00018 0.00018 2.62825 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61762 -0.00000 0.00000 -0.00000 -0.00000 2.61761 R51 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85879 0.00000 0.00000 0.00001 0.00001 1.85880 A3 1.91527 0.00011 0.00000 0.00052 0.00052 1.91579 A4 2.12123 -0.00007 0.00000 -0.00033 -0.00033 2.12090 A5 2.24234 -0.00005 0.00000 -0.00024 -0.00024 2.24210 A6 1.77489 -0.00023 0.00000 -0.00110 -0.00110 1.77380 A7 1.77896 -0.00008 0.00000 -0.00037 -0.00037 1.77859 A8 1.95382 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02326 0.00016 0.00000 0.00076 0.00076 2.02402 A10 2.11358 -0.00008 0.00000 -0.00041 -0.00041 2.11318 A11 2.14631 -0.00007 0.00000 -0.00036 -0.00036 2.14596 A12 1.93234 0.00004 0.00000 0.00019 0.00019 1.93253 A13 2.13652 -0.00001 0.00000 -0.00003 -0.00003 2.13650 A14 2.21404 -0.00003 0.00000 -0.00014 -0.00014 2.21390 A15 1.96588 -0.00000 0.00000 -0.00000 -0.00000 1.96587 A16 1.88016 -0.00001 0.00000 -0.00007 -0.00007 1.88009 A17 1.88340 0.00002 0.00000 0.00008 0.00008 1.88348 A18 1.92958 0.00001 0.00000 0.00003 0.00003 1.92961 A19 1.91107 -0.00002 0.00000 -0.00007 -0.00007 1.91099 A20 1.89171 0.00001 0.00000 0.00005 0.00005 1.89176 A21 1.91873 -0.00001 0.00000 -0.00006 -0.00006 1.91867 A22 1.92317 0.00002 0.00000 0.00010 0.00010 1.92327 A23 1.86380 0.00001 0.00000 0.00005 0.00005 1.86384 A24 1.90733 -0.00001 0.00000 -0.00007 -0.00007 1.90725 A25 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A26 1.92935 -0.00000 0.00000 -0.00001 -0.00001 1.92934 A27 1.93728 0.00000 0.00000 0.00002 0.00002 1.93729 A28 1.92245 0.00002 0.00000 0.00009 0.00009 1.92254 A29 1.88252 -0.00001 0.00000 -0.00004 -0.00004 1.88248 A30 1.92599 -0.00002 0.00000 -0.00010 -0.00010 1.92588 A31 1.90577 -0.00000 0.00000 -0.00000 -0.00000 1.90577 A32 1.88858 0.00001 0.00000 0.00004 0.00004 1.88862 A33 1.92552 -0.00000 0.00000 -0.00002 -0.00002 1.92550 A34 1.93236 0.00001 0.00000 0.00003 0.00003 1.93238 A35 1.93106 -0.00000 0.00000 -0.00001 -0.00001 1.93105 A36 1.89453 -0.00001 0.00000 -0.00003 -0.00003 1.89450 A37 1.89046 -0.00001 0.00000 -0.00004 -0.00004 1.89042 A38 1.88874 0.00002 0.00000 0.00007 0.00007 1.88882 A39 1.98745 0.00000 0.00000 0.00001 0.00001 1.98747 A40 2.13986 0.00001 0.00000 0.00005 0.00005 2.13991 A41 2.15568 -0.00001 0.00000 -0.00004 -0.00004 2.15564 A42 1.93181 -0.00000 0.00000 -0.00001 -0.00001 1.93180 A43 2.10254 -0.00000 0.00000 -0.00000 -0.00000 2.10254 A44 2.24855 0.00000 0.00000 0.00001 0.00001 2.24856 A45 1.99207 0.00001 0.00000 0.00003 0.00003 1.99210 A46 2.08785 -0.00000 0.00000 -0.00000 -0.00000 2.08784 A47 2.20326 -0.00001 0.00000 -0.00003 -0.00003 2.20323 A48 2.11624 -0.00001 0.00000 -0.00005 -0.00005 2.11619 A49 2.09639 -0.00001 0.00000 -0.00006 -0.00006 2.09633 A50 2.07056 0.00002 0.00000 0.00011 0.00011 2.07067 A51 2.11132 0.00001 0.00000 0.00003 0.00003 2.11136 A52 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07529 -0.00001 0.00000 -0.00003 -0.00003 2.07526 A54 2.09260 -0.00002 0.00000 -0.00011 -0.00011 2.09250 A55 2.10077 0.00001 0.00000 0.00007 0.00007 2.10083 A56 2.08980 0.00001 0.00000 0.00004 0.00004 2.08984 A57 2.09636 -0.00001 0.00000 -0.00004 -0.00004 2.09632 A58 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A59 2.08834 0.00001 0.00000 0.00004 0.00004 2.08838 A60 2.09317 -0.00002 0.00000 -0.00010 -0.00010 2.09307 A61 2.08954 0.00001 0.00000 0.00005 0.00005 2.08959 A62 2.10047 0.00001 0.00000 0.00006 0.00006 2.10053 A63 2.11037 0.00001 0.00000 0.00003 0.00003 2.11040 A64 2.07934 0.00000 0.00000 0.00001 0.00001 2.07935 A65 2.09346 -0.00001 0.00000 -0.00004 -0.00004 2.09342 A66 2.10460 0.00003 0.00000 0.00012 0.00012 2.10472 A67 2.13619 -0.00003 0.00000 -0.00016 -0.00016 2.13604 A68 2.04225 0.00000 0.00000 0.00002 0.00002 2.04227 A69 2.09254 0.00000 0.00000 0.00002 0.00002 2.09256 A70 2.08935 -0.00000 0.00000 -0.00000 -0.00000 2.08935 A71 2.10130 -0.00000 0.00000 -0.00002 -0.00002 2.10128 A72 2.06994 0.00000 0.00000 0.00002 0.00002 2.06996 A73 2.07481 -0.00000 0.00000 -0.00001 -0.00001 2.07480 A74 2.13843 -0.00000 0.00000 -0.00001 -0.00001 2.13842 A75 2.06236 -0.00000 0.00000 -0.00002 -0.00002 2.06234 A76 2.10016 -0.00000 0.00000 -0.00001 -0.00001 2.10016 A77 2.12065 0.00001 0.00000 0.00003 0.00003 2.12068 A78 2.08032 0.00000 0.00000 0.00001 0.00001 2.08032 A79 2.12044 0.00000 0.00000 0.00001 0.00001 2.12045 A80 2.08241 -0.00000 0.00000 -0.00001 -0.00001 2.08240 A81 2.07904 -0.00002 0.00000 -0.00009 -0.00009 2.07895 A82 2.05341 0.00002 0.00000 0.00010 0.00010 2.05351 A83 2.15044 -0.00000 0.00000 -0.00001 -0.00001 2.15043 A84 3.14071 -0.00001 0.00000 -0.00003 -0.00003 3.14068 A85 3.14225 -0.00001 0.00000 -0.00003 -0.00003 3.14222 D1 -0.00251 0.00002 0.00000 0.00012 0.00012 -0.00239 D2 -3.12391 -0.00015 0.00000 -0.00074 -0.00074 -3.12464 D3 0.00517 -0.00002 0.00000 -0.00010 -0.00010 0.00508 D4 -3.11294 -0.00006 0.00000 -0.00029 -0.00029 -3.11323 D5 1.19008 0.00029 0.00000 0.00139 0.00139 1.19147 D6 -0.91314 0.00030 0.00000 0.00146 0.00146 -0.91169 D7 -3.00924 0.00029 0.00000 0.00139 0.00139 -3.00785 D8 0.00827 0.00000 0.00000 0.00000 0.00000 0.00827 D9 3.05791 -0.00012 0.00000 -0.00059 -0.00059 3.05732 D10 -0.01062 0.00000 0.00000 0.00001 0.00001 -0.01061 D11 -3.12846 -0.00020 0.00000 -0.00097 -0.00097 -3.12943 D12 -3.05208 0.00014 0.00000 0.00066 0.00066 -3.05142 D13 0.11327 -0.00007 0.00000 -0.00032 -0.00032 0.11294 D14 -1.39293 0.00005 0.00000 0.00024 0.00024 -1.39269 D15 2.75768 0.00005 0.00000 0.00025 0.00025 2.75794 D16 0.71863 0.00004 0.00000 0.00020 0.00020 0.71883 D17 1.63804 -0.00009 0.00000 -0.00043 -0.00043 1.63761 D18 -0.49454 -0.00009 0.00000 -0.00042 -0.00042 -0.49496 D19 -2.53359 -0.00010 0.00000 -0.00048 -0.00048 -2.53406 D20 -0.00365 -0.00001 0.00000 -0.00003 -0.00003 -0.00368 D21 3.12972 -0.00003 0.00000 -0.00016 -0.00016 3.12956 D22 -0.00238 0.00001 0.00000 0.00004 0.00004 -0.00234 D23 -3.13558 0.00004 0.00000 0.00017 0.00017 -3.13541 D24 0.00766 -0.00001 0.00000 -0.00004 -0.00004 0.00762 D25 3.12419 0.00021 0.00000 0.00100 0.00100 3.12519 D26 -0.00092 -0.00002 0.00000 -0.00010 -0.00010 -0.00102 D27 3.12027 0.00016 0.00000 0.00076 0.00076 3.12103 D28 0.00509 0.00001 0.00000 0.00002 0.00002 0.00511 D29 3.14096 -0.00003 0.00000 -0.00015 -0.00015 3.14081 D30 1.15581 0.00011 0.00000 0.00053 0.00053 1.15634 D31 -3.01461 0.00012 0.00000 0.00057 0.00057 -3.01404 D32 -0.89263 0.00011 0.00000 0.00051 0.00051 -0.89212 D33 -3.02293 0.00010 0.00000 0.00046 0.00046 -3.02247 D34 -0.91016 0.00010 0.00000 0.00050 0.00050 -0.90966 D35 1.21182 0.00009 0.00000 0.00044 0.00044 1.21226 D36 -0.93987 0.00010 0.00000 0.00049 0.00049 -0.93939 D37 1.17289 0.00011 0.00000 0.00053 0.00053 1.17342 D38 -2.98831 0.00010 0.00000 0.00047 0.00047 -2.98784 D39 -0.97855 -0.00004 0.00000 -0.00021 -0.00021 -0.97876 D40 1.15984 -0.00006 0.00000 -0.00027 -0.00027 1.15958 D41 -3.06562 -0.00004 0.00000 -0.00019 -0.00019 -3.06581 D42 -3.08861 -0.00003 0.00000 -0.00015 -0.00015 -3.08877 D43 -0.95022 -0.00004 0.00000 -0.00021 -0.00021 -0.95043 D44 1.10751 -0.00003 0.00000 -0.00014 -0.00014 1.10737 D45 1.07750 -0.00002 0.00000 -0.00010 -0.00010 1.07740 D46 -3.06729 -0.00003 0.00000 -0.00015 -0.00015 -3.06744 D47 -1.00956 -0.00002 0.00000 -0.00008 -0.00008 -1.00964 D48 -0.00258 -0.00001 0.00000 -0.00005 -0.00005 -0.00262 D49 -3.12540 0.00019 0.00000 0.00093 0.00093 -3.12447 D50 2.07967 -0.00002 0.00000 -0.00009 -0.00009 2.07958 D51 -1.04315 0.00018 0.00000 0.00089 0.00089 -1.04226 D52 -2.09470 -0.00004 0.00000 -0.00019 -0.00019 -2.09489 D53 1.06567 0.00016 0.00000 0.00079 0.00079 1.06646 D54 1.04389 -0.00003 0.00000 -0.00015 -0.00015 1.04374 D55 3.14146 -0.00004 0.00000 -0.00018 -0.00018 3.14128 D56 -1.04777 -0.00002 0.00000 -0.00008 -0.00008 -1.04785 D57 -1.09246 -0.00004 0.00000 -0.00020 -0.00020 -1.09266 D58 1.00511 -0.00005 0.00000 -0.00024 -0.00024 1.00488 D59 3.09907 -0.00003 0.00000 -0.00013 -0.00013 3.09893 D60 3.11700 -0.00004 0.00000 -0.00018 -0.00018 3.11681 D61 -1.06861 -0.00004 0.00000 -0.00021 -0.00021 -1.06883 D62 1.02534 -0.00002 0.00000 -0.00011 -0.00011 1.02523 D63 2.21369 0.00022 0.00000 0.00107 0.00107 2.21476 D64 -0.90575 0.00003 0.00000 0.00013 0.00013 -0.90562 D65 -1.92446 0.00023 0.00000 0.00108 0.00108 -1.92338 D66 1.23928 0.00003 0.00000 0.00014 0.00014 1.23943 D67 0.15971 0.00022 0.00000 0.00104 0.00104 0.16076 D68 -2.95973 0.00002 0.00000 0.00010 0.00010 -2.95962 D69 -0.00690 0.00001 0.00000 0.00006 0.00006 -0.00684 D70 3.14086 0.00005 0.00000 0.00025 0.00025 3.14111 D71 3.10871 0.00006 0.00000 0.00028 0.00028 3.10899 D72 -0.02671 0.00010 0.00000 0.00046 0.00046 -0.02625 D73 3.00590 0.00004 0.00000 0.00021 0.00021 3.00611 D74 -0.13391 -0.00001 0.00000 -0.00002 -0.00002 -0.13393 D75 -0.14217 0.00000 0.00000 0.00001 0.00001 -0.14216 D76 3.00120 -0.00005 0.00000 -0.00022 -0.00022 3.00099 D77 3.13964 -0.00005 0.00000 -0.00026 -0.00026 3.13938 D78 -0.01181 -0.00008 0.00000 -0.00037 -0.00037 -0.01218 D79 -0.00371 -0.00001 0.00000 -0.00003 -0.00003 -0.00374 D80 3.12803 -0.00003 0.00000 -0.00014 -0.00014 3.12788 D81 -3.14157 0.00006 0.00000 0.00030 0.00030 -3.14127 D82 -0.00554 0.00005 0.00000 0.00022 0.00022 -0.00532 D83 0.00176 0.00002 0.00000 0.00008 0.00008 0.00183 D84 3.13779 -0.00000 0.00000 -0.00001 -0.00001 3.13778 D85 0.00334 -0.00001 0.00000 -0.00006 -0.00006 0.00328 D86 3.13915 0.00000 0.00000 0.00001 0.00001 3.13915 D87 -3.12851 0.00001 0.00000 0.00005 0.00005 -3.12846 D88 0.00730 0.00002 0.00000 0.00012 0.00012 0.00741 D89 3.13928 0.00002 0.00000 0.00010 0.00010 3.13938 D90 -0.00098 0.00002 0.00000 0.00011 0.00011 -0.00088 D91 0.00343 0.00001 0.00000 0.00004 0.00004 0.00347 D92 -3.13683 0.00001 0.00000 0.00004 0.00004 -3.13679 D93 -3.14119 -0.00001 0.00000 -0.00006 -0.00006 -3.14125 D94 0.00228 -0.00001 0.00000 -0.00004 -0.00004 0.00223 D95 -0.00093 -0.00001 0.00000 -0.00006 -0.00006 -0.00100 D96 -3.14065 -0.00001 0.00000 -0.00005 -0.00005 -3.14070 D97 0.00052 -0.00001 0.00000 -0.00003 -0.00003 0.00050 D98 -3.13546 0.00001 0.00000 0.00005 0.00005 -3.13541 D99 3.14023 -0.00001 0.00000 -0.00004 -0.00004 3.14019 D100 0.00425 0.00001 0.00000 0.00004 0.00004 0.00428 D101 -3.12932 0.00019 0.00000 0.00089 0.00089 -3.12843 D102 0.01253 0.00008 0.00000 0.00037 0.00037 0.01290 D103 -0.00552 -0.00001 0.00000 -0.00004 -0.00004 -0.00555 D104 3.13633 -0.00012 0.00000 -0.00056 -0.00056 3.13577 D105 0.01630 -0.00023 0.00000 -0.00112 -0.00112 0.01518 D106 3.13093 -0.00021 0.00000 -0.00100 -0.00100 3.12993 D107 -3.10716 -0.00004 0.00000 -0.00017 -0.00017 -3.10733 D108 0.00747 -0.00001 0.00000 -0.00006 -0.00006 0.00742 D109 3.14124 0.00001 0.00000 0.00004 0.00004 3.14128 D110 -0.00140 0.00004 0.00000 0.00017 0.00017 -0.00122 D111 -0.00061 0.00012 0.00000 0.00057 0.00057 -0.00004 D112 3.13994 0.00015 0.00000 0.00070 0.00070 3.14064 D113 -3.13599 -0.00002 0.00000 -0.00008 -0.00008 -3.13607 D114 -0.00013 0.00000 0.00000 0.00002 0.00002 -0.00011 D115 0.00665 -0.00004 0.00000 -0.00021 -0.00021 0.00643 D116 -3.14068 -0.00002 0.00000 -0.00011 -0.00011 -3.14079 D117 -0.00473 0.00002 0.00000 0.00011 0.00011 -0.00462 D118 3.13055 0.00004 0.00000 0.00019 0.00019 3.13074 D119 -3.14052 0.00000 0.00000 0.00001 0.00001 -3.14051 D120 -0.00523 0.00002 0.00000 0.00008 0.00008 -0.00515 D121 3.11267 0.00003 0.00000 0.00013 0.00013 3.11280 D122 -0.00233 0.00000 0.00000 0.00002 0.00002 -0.00232 D123 -0.02275 0.00001 0.00000 0.00005 0.00005 -0.02270 D124 -3.13776 -0.00001 0.00000 -0.00006 -0.00006 -3.13781 Item Value Threshold Converged? Maximum Force 0.010438 0.000002 NO RMS Force 0.000652 0.000001 NO Maximum Displacement 0.032641 0.000006 NO RMS Displacement 0.003364 0.000004 NO Predicted change in Energy=-1.090467D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.866327 8.172526 6.740279 2 9 0 -1.876748 10.879336 2.961650 3 9 0 2.396273 9.433198 -0.057264 4 8 0 1.178311 8.344963 4.445827 5 7 0 1.091139 11.263226 4.974488 6 7 0 2.343927 11.018985 5.438365 7 7 0 2.302359 12.916107 4.179371 8 7 0 -0.467265 7.286853 6.512535 9 7 0 3.533862 3.969031 12.069897 10 6 0 3.020513 12.041416 4.932304 11 6 0 1.092467 12.386416 4.225817 12 6 0 0.008431 10.331693 5.195965 13 6 0 0.037476 9.137317 4.208137 14 6 0 -1.260860 8.283624 4.391509 15 6 0 -1.238562 7.052245 3.487669 16 6 0 -1.411896 7.874489 5.826506 17 6 0 -2.130591 7.453146 8.109419 18 6 0 -0.852156 7.040963 7.813591 19 6 0 2.797876 4.484593 11.356625 20 6 0 0.080029 6.385723 8.732337 21 6 0 -0.210841 6.263205 10.100470 22 6 0 0.673210 5.640496 10.963260 23 6 0 1.883565 5.123864 10.472494 24 6 0 2.186577 5.242841 9.107590 25 6 0 1.292611 5.866331 8.253274 26 6 0 0.144972 9.644214 2.779838 27 6 0 1.238506 9.299007 1.983947 28 6 0 1.329769 9.782488 0.687562 29 6 0 0.365814 10.609197 0.130618 30 6 0 -0.725798 10.965950 0.915129 31 6 0 -0.813506 10.483102 2.210464 32 1 0 4.077981 12.160678 5.124158 33 1 0 0.195224 12.776464 3.763753 34 1 0 1.046488 7.923744 5.313095 35 1 0 -2.116082 8.911517 4.123068 36 1 0 -2.676900 7.354267 9.036340 37 1 0 -1.136053 6.667633 10.499085 38 1 0 0.439608 5.553245 12.018924 39 1 0 3.120738 4.843469 8.727184 40 1 0 1.523889 5.953371 7.197230 41 1 0 2.011041 8.654687 2.383865 42 1 0 0.472639 10.966100 -0.887076 43 1 0 -1.505679 11.617367 0.537635 44 1 0 -0.929389 10.883731 5.102833 45 1 0 0.089257 9.959725 6.220306 46 1 0 -0.376572 6.424265 3.723331 47 1 0 -2.146596 6.459615 3.619552 48 1 0 -1.172091 7.346586 2.437005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.752276 0.000000 3 F 8.688546 5.428063 0.000000 4 O 4.653315 4.237832 4.790148 0.000000 5 N 5.322779 3.606555 5.510981 2.967043 0.000000 6 N 6.078162 4.895684 5.720087 3.081264 1.358055 7 N 7.468274 4.805852 5.485303 4.714853 2.198017 8 N 2.567447 5.244174 7.481237 2.845839 4.539356 9 N 9.329342 12.648604 13.349879 9.100761 10.465037 10 C 7.272686 5.405281 5.664650 4.158621 2.080827 11 C 6.304873 3.561691 5.363412 4.048347 1.349839 12 C 3.912945 2.974219 5.839992 2.424546 1.445358 13 C 3.971729 2.872736 4.883146 1.409194 2.493389 14 C 2.847207 3.026803 5.872625 2.440547 3.840545 15 C 3.805801 3.915432 5.607808 2.903527 5.036914 16 C 1.743323 4.177630 7.179866 2.972675 4.298216 17 C 1.712705 6.188921 9.545042 5.016581 5.892711 18 C 2.547414 6.270904 8.844515 4.143073 5.446504 19 C 8.185029 11.542117 12.446961 8.079887 9.465436 20 C 3.980197 7.571154 9.586927 4.839320 6.239696 21 C 4.689137 8.662948 10.955613 6.183724 7.278121 22 C 6.064080 9.898156 11.781574 7.074334 8.225274 23 C 6.766480 10.182250 11.388988 6.869758 8.279358 24 C 6.302305 9.276490 10.079564 5.689621 7.384277 25 C 4.990436 7.948355 9.110743 4.544593 6.318029 26 C 5.188340 2.376117 3.627952 2.351885 2.886680 27 C 6.382892 3.627417 2.350526 2.640962 3.580951 28 C 7.538871 4.081214 1.346922 4.026658 4.541725 29 C 7.750594 3.621712 2.353941 4.940439 4.941349 30 C 6.805692 2.349560 3.611399 4.791767 4.457356 31 C 5.483799 1.360796 4.067870 3.679106 3.446171 32 H 8.169493 6.463519 6.092160 4.840237 3.122347 33 H 6.279254 2.921563 5.533734 4.590195 2.135049 34 H 4.172393 4.775996 5.739437 0.973117 3.356902 35 H 2.821128 2.297496 6.173223 3.358301 4.067151 36 H 2.444858 7.068821 10.618507 6.075932 6.780613 37 H 4.403087 8.666026 11.470056 6.694150 7.523365 38 H 6.756770 10.759506 12.834208 8.105009 9.091339 39 H 7.132696 9.728718 9.937655 5.862039 7.708131 40 H 4.940389 7.332776 8.093080 3.661879 5.772557 41 H 6.557403 4.516393 2.591060 2.245230 3.789726 42 H 8.782328 4.509971 2.595909 5.983994 5.901590 43 H 7.224339 2.560903 4.511067 5.760763 5.153110 44 H 3.712625 2.341405 6.307985 3.364432 2.059860 45 H 3.492839 3.915316 6.708758 2.634819 2.062751 46 H 4.284538 4.762179 5.570929 2.574634 5.209137 47 H 3.631943 4.476560 6.557350 3.910534 5.949240 48 H 4.697955 3.640346 4.827893 3.249079 5.186627 6 7 8 9 10 6 N 0.000000 7 N 2.277249 0.000000 8 N 4.794315 6.693502 0.000000 9 N 9.751668 11.992797 7.609286 0.000000 10 C 1.326360 1.359315 6.104719 10.787593 0.000000 11 C 2.215015 1.321578 5.802360 11.761903 2.082189 12 C 2.446563 3.602049 3.351223 10.008150 3.473514 13 C 3.220847 4.405652 2.998205 10.037090 4.225721 14 C 4.644631 5.848198 2.474287 10.028096 5.722203 15 C 5.689858 6.884871 3.130456 10.292565 6.717032 16 C 4.913728 6.475079 1.307012 8.870911 6.148913 17 C 6.314354 8.058553 2.311785 7.740186 7.594745 18 C 5.628616 7.594461 1.378895 6.840326 6.950102 19 C 8.827806 11.083724 6.479121 1.147274 9.921040 20 C 6.119037 8.265238 2.457455 5.376679 7.421156 21 C 7.132988 9.254009 3.739905 4.812969 8.398768 22 C 7.889481 10.080168 4.880587 3.493104 9.102419 23 C 7.765749 10.024861 5.087849 2.570761 8.935261 24 C 6.844838 9.120293 4.237354 3.494715 8.021787 25 C 5.964798 8.204609 2.853983 4.815555 7.221229 26 C 3.713915 4.161525 4.457018 11.401644 4.318381 27 C 4.014136 4.362921 5.240852 11.636309 4.403313 28 C 5.012741 4.791474 6.586944 12.969651 5.096979 29 C 5.679176 5.046230 7.242986 14.024076 5.670526 30 C 5.466780 4.860876 6.703248 13.839451 5.597246 31 C 4.547076 4.416415 5.370634 12.591313 4.953429 32 H 2.099793 2.148518 6.807424 10.753717 1.081328 33 H 3.241910 2.152268 6.174991 12.558241 3.144529 34 H 3.358506 5.271265 2.033650 8.214691 4.582248 35 H 5.105205 5.963433 3.326813 10.931703 6.069245 36 H 7.182221 8.906022 3.355090 7.696483 8.442333 37 H 7.526979 9.529160 4.089413 5.617652 8.783145 38 H 8.763818 10.915135 5.843641 3.476599 9.948749 39 H 7.039657 9.301604 4.873249 3.479805 8.137666 40 H 5.424622 7.628446 2.492323 5.632094 6.665889 41 H 3.876943 4.633401 5.005885 10.867087 4.357006 42 H 6.596644 5.728812 8.317122 15.040386 6.443070 43 H 6.260565 5.426796 7.451918 14.727086 6.322922 44 H 3.293247 3.927789 3.890803 10.783027 4.119592 45 H 2.610939 4.219411 2.745789 9.053808 3.818985 46 H 5.608378 7.037659 2.920948 9.538597 6.674892 47 H 6.652874 7.860845 3.445841 10.482316 7.718732 48 H 5.903987 6.791701 4.136459 11.240395 6.770958 11 12 13 14 15 11 C 0.000000 12 C 2.517579 0.000000 13 C 3.416132 1.550220 0.000000 14 C 4.732705 2.540243 1.564638 0.000000 15 C 5.867874 3.902314 2.548505 1.527652 0.000000 16 C 5.402918 2.907364 2.512874 1.499807 2.485215 17 C 7.057452 4.620570 4.770425 3.907554 4.724088 18 C 6.725143 4.292026 4.264440 3.663590 4.343160 19 C 10.779408 8.939984 8.964850 8.911723 9.209025 20 C 7.572455 5.299220 5.295420 4.923698 5.448805 21 C 8.585096 6.376115 6.560623 6.146289 6.738541 22 C 9.543392 7.463976 7.633060 7.342660 7.844257 23 C 9.612048 7.647181 7.665379 7.539886 7.890128 24 C 8.721206 6.778019 6.617418 6.585788 6.825616 25 C 7.666288 5.561988 5.351434 5.222714 5.524873 26 C 3.241646 2.515739 1.519387 2.534768 3.022168 27 C 3.818298 3.591182 2.532911 3.615825 3.666741 28 C 4.399545 4.730038 3.805353 4.762056 4.678798 29 C 4.522962 5.085516 4.347459 5.119526 5.147399 30 C 4.035401 4.389411 3.843225 4.423390 4.711472 31 C 3.364073 3.100278 2.554604 3.129662 3.685472 32 H 3.125903 4.462239 5.128888 6.638640 7.552471 33 H 1.081983 2.839547 3.669571 4.764437 5.907508 34 H 4.593444 2.624786 1.926604 2.510516 3.051745 35 H 4.730779 2.771564 2.167034 1.094402 2.151898 36 H 7.916551 5.551986 5.818819 4.944020 5.740017 37 H 8.776370 6.546622 6.859485 6.318979 7.022706 38 H 10.385132 8.340998 8.603237 8.277924 8.823014 39 H 9.015112 7.230253 6.954526 7.059118 7.164824 40 H 7.099260 5.046918 4.613200 4.588788 4.753894 41 H 4.261733 3.838060 2.730542 3.856638 3.787628 42 H 5.342580 6.133625 5.430931 6.169615 6.114316 43 H 4.576514 5.064141 4.690901 5.101580 5.441910 44 H 2.667419 1.092212 2.187526 2.715954 4.169488 45 H 3.297460 1.092779 2.174364 2.824292 4.205217 46 H 6.160991 4.193432 2.786956 2.164635 1.092210 47 H 6.781302 4.703426 3.505238 2.169667 1.092304 48 H 5.807577 4.232772 2.794043 2.169333 1.093137 16 17 18 19 20 16 C 0.000000 17 C 2.430174 0.000000 18 C 2.226338 1.375429 0.000000 19 C 7.732774 6.606545 5.693053 0.000000 20 C 3.589724 2.532639 1.463695 4.229406 0.000000 21 C 4.722874 3.010928 2.499202 3.713995 1.404067 22 C 5.977009 4.392198 3.769411 2.450521 2.425746 23 C 6.325442 5.207988 4.269568 1.423488 2.805919 24 C 5.535349 4.951741 3.760528 2.450875 2.425807 25 C 4.151658 3.775843 2.484574 3.715617 1.403434 26 C 3.852006 6.195434 5.754116 10.354751 6.786326 27 C 4.880486 7.230452 6.591994 10.651634 7.441106 28 C 6.129106 8.513747 7.940847 12.002164 8.821466 29 C 6.563690 8.936104 8.558260 13.017255 9.586917 30 C 5.843756 8.128409 7.937900 12.784721 9.095964 31 C 4.498743 6.761140 6.576082 11.518526 7.753821 32 H 7.000247 8.343801 7.599394 9.970185 7.896372 33 H 5.555820 7.254788 7.098885 11.540391 8.095781 34 H 2.511906 4.258488 3.261385 7.170730 3.871791 35 H 2.114948 4.244767 4.326250 9.801479 5.696306 36 H 3.489112 1.080469 2.218776 6.602417 2.937882 37 H 4.833796 2.704929 2.726142 4.580047 2.163268 38 H 6.867480 5.049731 4.644005 2.672467 3.409395 39 H 6.176228 5.896482 4.631147 2.673386 3.409470 40 H 3.766751 4.054212 2.684837 4.591396 2.151328 41 H 4.917010 7.167900 6.346962 9.925685 7.012853 42 H 7.627694 10.002728 9.636565 14.047237 10.661477 43 H 6.479975 8.663900 8.620330 13.654581 9.850771 44 H 3.132419 4.717134 4.703301 9.692852 5.867222 45 H 2.599375 3.844401 3.456008 7.980943 4.368510 46 H 2.756518 4.834557 4.163739 8.491562 5.029921 47 H 2.722553 4.598506 4.427584 9.392061 5.577086 48 H 3.438736 5.753812 5.394760 10.174048 6.490167 21 22 23 24 25 21 C 0.000000 22 C 1.383372 0.000000 23 C 2.413097 1.404536 0.000000 24 C 2.788291 2.427328 1.403188 0.000000 25 C 2.414542 2.789029 2.413592 1.384836 0.000000 26 C 8.071523 9.125633 9.090283 7.973749 6.748924 27 C 8.786049 9.712483 9.481738 8.252127 7.147772 28 C 10.166694 11.098519 10.851469 9.604133 8.519252 29 C 10.891195 11.921770 11.804527 10.615977 9.451522 30 C 10.332060 11.457862 11.501390 10.409241 9.161247 31 C 8.967884 10.112991 10.210621 9.166852 7.890871 32 H 8.828242 9.391504 9.106971 8.203755 7.560982 33 H 9.096231 10.148074 10.316007 9.448680 8.313242 34 H 5.220845 6.105482 5.929538 4.783850 3.596967 35 H 6.809760 8.078858 8.405874 7.537739 6.160434 36 H 2.899006 4.227678 5.275896 5.302509 4.310936 37 H 1.085575 2.131643 3.391464 3.873779 3.403552 38 H 2.146530 1.084716 2.158894 3.409416 3.873727 39 H 3.873110 3.409645 2.157620 1.084833 2.147763 40 H 3.396187 3.873567 3.397765 2.143241 1.084570 41 H 8.378660 9.191363 8.826601 7.541882 6.537662 42 H 11.971238 12.993565 12.851547 11.644166 10.498856 43 H 11.035917 12.213279 12.343175 11.300949 10.021772 44 H 6.844117 8.025237 8.361940 7.587289 6.327468 45 H 5.367494 6.441455 6.684774 5.914740 4.726192 46 H 6.381325 7.357506 7.235362 6.079123 4.859819 47 H 6.766685 7.909001 8.061591 7.097569 5.800992 48 H 7.799129 8.888920 8.879562 7.759065 6.488057 26 27 28 29 30 26 C 0.000000 27 C 1.395861 0.000000 28 C 2.408419 1.386613 0.000000 29 C 2.828132 2.431670 1.386667 0.000000 30 C 2.445887 2.789186 2.382798 1.390808 0.000000 31 C 1.395206 2.379946 2.720977 2.394254 1.385181 32 H 5.224652 5.110059 5.735140 6.412700 6.497660 33 H 3.283535 4.043372 4.440049 4.233889 3.498699 34 H 3.192201 3.607139 4.993069 5.876483 5.633660 35 H 2.730106 3.997406 4.943196 4.998158 4.055176 36 H 7.235374 8.297510 9.573492 9.958141 9.099732 37 H 8.371848 9.223353 10.585300 11.193598 10.511710 38 H 10.108588 10.741031 12.127598 12.918975 12.407651 39 H 8.202028 8.298546 9.604009 10.711404 10.644661 40 H 5.919214 6.201052 7.554840 8.541362 8.345767 41 H 2.148993 1.082540 2.147908 3.406465 3.871615 42 H 3.911650 3.407128 2.148277 1.083740 2.164300 43 H 3.412543 3.872617 3.380684 2.164383 1.084002 44 H 2.843758 4.115650 5.080468 5.145469 4.193456 45 H 3.455354 4.438925 5.672877 6.130464 5.460925 46 H 3.395624 3.728012 4.837887 5.565283 5.351154 47 H 4.012241 4.711292 5.632332 5.975274 5.444228 48 H 2.670446 3.134994 3.905570 4.281262 3.951592 31 32 33 34 35 31 C 0.000000 32 H 5.935530 0.000000 33 H 2.947838 4.160012 0.000000 34 H 4.431277 5.213181 5.164688 0.000000 35 H 2.797256 7.065809 4.517638 3.520471 0.000000 36 H 7.736565 9.167070 8.090086 5.296270 5.184572 37 H 9.130339 9.287063 9.189930 5.765049 6.830012 38 H 11.048967 10.219282 10.971894 7.138326 8.952881 39 H 9.473720 8.212166 9.804422 5.044463 8.072867 40 H 7.130899 7.025075 7.752981 2.767715 5.608074 41 H 3.369159 4.906467 4.710661 3.169390 4.485971 42 H 3.388541 7.110586 4.998459 6.930178 6.002028 43 H 2.136355 7.246284 3.826802 6.554497 4.533160 44 H 2.922283 5.167669 2.576884 3.565084 2.501561 45 H 4.143397 4.685686 3.738970 2.425807 3.218799 46 H 4.353600 7.396742 6.378010 2.607851 3.061390 47 H 4.466666 8.573874 6.738508 3.899686 2.503254 48 H 3.165065 7.613115 5.754423 3.677921 2.486551 36 37 38 39 40 36 H 0.000000 37 H 2.232778 0.000000 38 H 4.674624 2.456518 0.000000 39 H 6.325527 4.958576 4.304392 0.000000 40 H 4.794941 4.299733 4.958275 2.474382 0.000000 41 H 8.241560 8.928011 10.243179 7.482948 5.541021 42 H 11.019942 12.276375 13.995175 11.701839 9.570192 43 H 9.579862 11.129554 13.129269 11.591295 9.252531 44 H 5.566272 6.851111 8.838583 8.125528 5.891818 45 H 4.729703 5.535992 7.291350 6.453711 4.366168 46 H 5.863828 6.822527 8.381031 6.306237 3.987664 47 H 5.515725 6.956467 8.835123 7.512964 5.150584 48 H 6.768732 8.090699 9.880628 8.016254 5.645272 41 42 43 44 45 41 H 0.000000 42 H 4.290497 0.000000 43 H 4.955134 2.523429 0.000000 44 H 4.583400 6.152356 4.659546 0.000000 45 H 4.484936 7.188508 6.130607 1.772053 0.000000 46 H 3.531239 6.527272 6.196115 4.700582 4.353315 47 H 4.861194 6.890464 6.042465 4.822294 4.900380 48 H 3.441842 5.182232 4.685985 4.435869 4.767899 46 47 48 46 H 0.000000 47 H 1.773416 0.000000 48 H 1.771486 1.770535 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2418902 0.0699784 0.0647556 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.3502103473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000762 0.000167 -0.000316 Rot= 1.000000 0.000001 0.000013 0.000021 Ang= 0.00 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= 39879948. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2514. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1111 595. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3284. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2245 208. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28387545 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000082018 -0.000214526 -0.000131895 2 9 -0.000074949 -0.000081079 -0.000050624 3 9 -0.000006924 -0.000056912 -0.000035757 4 8 0.000244439 0.000430684 0.000467986 5 7 -0.000685115 0.000064345 0.000341532 6 7 0.000092461 0.000019900 -0.000149135 7 7 0.000678237 0.000249300 -0.000045714 8 7 -0.000001829 0.000094213 0.000020222 9 7 0.034189426 -0.023953568 0.033113180 10 6 0.000633886 0.000028226 -0.000054682 11 6 -0.000790856 -0.000047128 0.000154469 12 6 -0.000054508 0.000018998 -0.000253514 13 6 0.000192089 0.000089390 0.000027264 14 6 -0.000125282 -0.000177079 -0.000037016 15 6 -0.000159690 0.000034794 -0.000047686 16 6 0.000115542 0.000427818 0.000131059 17 6 -0.000024785 -0.000232431 -0.000073094 18 6 -0.000102732 0.000041167 -0.000006913 19 6 -0.033305168 0.023313545 -0.032261417 20 6 0.000147742 -0.000000132 0.000109190 21 6 -0.000166005 -0.000016176 -0.000197048 22 6 0.000578751 -0.000225226 -0.000186916 23 6 -0.001049234 0.000731489 -0.001043104 24 6 -0.000119900 -0.000092972 0.000646163 25 6 -0.000161335 0.000101120 -0.000102318 26 6 -0.000265758 -0.000829761 -0.000277373 27 6 -0.000107220 -0.000135798 -0.000014779 28 6 0.000023941 -0.000016757 0.000029323 29 6 -0.000031268 0.000144374 0.000038204 30 6 0.000066643 0.000079464 0.000001002 31 6 0.000173747 0.000370158 0.000084232 32 1 0.000036886 0.000035427 0.000029967 33 1 -0.000011859 -0.000163639 -0.000203867 34 1 -0.000221850 -0.000348871 -0.000264979 35 1 0.000097653 0.000135091 0.000041432 36 1 0.000049247 0.000108409 0.000034966 37 1 0.000015999 0.000079961 -0.000002298 38 1 -0.000008111 -0.000005443 0.000025826 39 1 0.000029231 0.000000241 -0.000011128 40 1 -0.000006538 0.000021737 -0.000010965 41 1 0.000077567 0.000119352 0.000059667 42 1 0.000002958 0.000018843 0.000007665 43 1 -0.000016781 -0.000022678 -0.000012856 44 1 -0.000067383 -0.000094590 0.000125987 45 1 0.000168478 -0.000029426 -0.000024791 46 1 0.000032118 0.000025750 -0.000038240 47 1 0.000030744 -0.000039195 0.000053734 48 1 -0.000030688 -0.000000408 -0.000004961 ------------------------------------------------------------------- Cartesian Forces: Max 0.034189426 RMS 0.006203292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053282815 RMS 0.003307445 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 ITU= 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316167 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29440 -0.00005 0.00000 -0.00005 -0.00005 3.29435 R2 3.23654 0.00006 0.00000 0.00006 0.00006 3.23660 R3 2.57153 0.00001 0.00000 0.00001 0.00001 2.57154 R4 2.54531 0.00003 0.00000 0.00003 0.00003 2.54534 R5 2.66299 0.00001 0.00000 0.00001 0.00001 2.66300 R6 1.83893 -0.00005 0.00000 -0.00005 -0.00005 1.83887 R7 2.56635 0.00041 0.00000 0.00039 0.00039 2.56674 R8 2.55083 0.00009 0.00000 0.00009 0.00009 2.55091 R9 2.73133 0.00007 0.00000 0.00007 0.00007 2.73140 R10 2.50646 0.00027 0.00000 0.00025 0.00025 2.50671 R11 2.56873 0.00012 0.00000 0.00011 0.00011 2.56884 R12 2.49742 0.00095 0.00000 0.00089 0.00089 2.49831 R13 2.46990 0.00001 0.00000 0.00001 0.00001 2.46990 R14 2.60573 0.00001 0.00000 0.00001 0.00001 2.60575 R15 2.16803 0.05328 0.00000 0.05000 0.05000 2.21803 R16 2.04341 0.00005 0.00000 0.00004 0.00004 2.04346 R17 2.04465 0.00004 0.00000 0.00004 0.00004 2.04469 R18 2.92949 0.00002 0.00000 0.00002 0.00002 2.92951 R19 2.06398 -0.00000 0.00000 -0.00000 -0.00000 2.06398 R20 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R21 2.95674 -0.00002 0.00000 -0.00001 -0.00001 2.95672 R22 2.87123 0.00001 0.00000 0.00001 0.00001 2.87124 R23 2.88684 0.00001 0.00000 0.00001 0.00001 2.88685 R24 2.83422 -0.00001 0.00000 -0.00000 -0.00000 2.83422 R25 2.06812 -0.00001 0.00000 -0.00001 -0.00001 2.06811 R26 2.06398 0.00000 0.00000 0.00000 0.00000 2.06398 R27 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.59918 -0.00003 0.00000 -0.00003 -0.00003 2.59915 R30 2.04179 -0.00001 0.00000 -0.00000 -0.00000 2.04179 R31 2.76598 0.00015 0.00000 0.00014 0.00014 2.76612 R32 2.69000 0.00138 0.00000 0.00130 0.00130 2.69130 R33 2.65330 -0.00012 0.00000 -0.00012 -0.00012 2.65318 R34 2.65211 -0.00011 0.00000 -0.00011 -0.00011 2.65200 R35 2.61419 0.00024 0.00000 0.00023 0.00023 2.61442 R36 2.05144 0.00002 0.00000 0.00002 0.00002 2.05146 R37 2.65419 -0.00042 0.00000 -0.00040 -0.00040 2.65379 R38 2.04982 0.00003 0.00000 0.00003 0.00003 2.04984 R39 2.65164 -0.00045 0.00000 -0.00043 -0.00043 2.65122 R40 2.61696 0.00023 0.00000 0.00022 0.00022 2.61718 R41 2.05004 0.00003 0.00000 0.00003 0.00003 2.05006 R42 2.04954 0.00001 0.00000 0.00001 0.00001 2.04955 R43 2.63780 -0.00004 0.00000 -0.00004 -0.00004 2.63776 R44 2.63656 0.00011 0.00000 0.00010 0.00010 2.63666 R45 2.62032 0.00002 0.00000 0.00002 0.00002 2.62034 R46 2.04570 0.00001 0.00000 0.00001 0.00001 2.04571 R47 2.62042 0.00008 0.00000 0.00007 0.00007 2.62049 R48 2.62825 -0.00005 0.00000 -0.00005 -0.00005 2.62820 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61761 0.00001 0.00000 0.00001 0.00001 2.61762 R51 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A1 1.55961 -0.00001 0.00000 -0.00001 -0.00001 1.55960 A2 1.85880 -0.00002 0.00000 -0.00002 -0.00002 1.85878 A3 1.91579 -0.00021 0.00000 -0.00019 -0.00019 1.91560 A4 2.12090 0.00016 0.00000 0.00015 0.00015 2.12105 A5 2.24210 0.00003 0.00000 0.00003 0.00003 2.24213 A6 1.77380 0.00041 0.00000 0.00039 0.00039 1.77418 A7 1.77859 0.00012 0.00000 0.00011 0.00011 1.77870 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95382 A9 2.02402 -0.00028 0.00000 -0.00026 -0.00026 2.02376 A10 2.11318 0.00015 0.00000 0.00014 0.00014 2.11332 A11 2.14596 0.00013 0.00000 0.00012 0.00012 2.14607 A12 1.93253 -0.00005 0.00000 -0.00004 -0.00004 1.93249 A13 2.13650 -0.00003 0.00000 -0.00003 -0.00003 2.13647 A14 2.21390 0.00008 0.00000 0.00008 0.00008 2.21398 A15 1.96587 0.00001 0.00000 0.00001 0.00001 1.96588 A16 1.88009 -0.00001 0.00000 -0.00001 -0.00001 1.88009 A17 1.88348 0.00002 0.00000 0.00002 0.00002 1.88349 A18 1.92961 -0.00000 0.00000 -0.00000 -0.00000 1.92961 A19 1.91099 -0.00002 0.00000 -0.00002 -0.00002 1.91097 A20 1.89176 0.00001 0.00000 0.00001 0.00001 1.89177 A21 1.91867 -0.00001 0.00000 -0.00001 -0.00001 1.91866 A22 1.92327 0.00001 0.00000 0.00001 0.00001 1.92328 A23 1.86384 -0.00000 0.00000 -0.00000 -0.00000 1.86384 A24 1.90725 -0.00002 0.00000 -0.00001 -0.00001 1.90724 A25 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A26 1.92934 0.00001 0.00000 0.00001 0.00001 1.92935 A27 1.93729 0.00001 0.00000 0.00001 0.00001 1.93730 A28 1.92254 -0.00000 0.00000 -0.00000 -0.00000 1.92254 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.92588 -0.00001 0.00000 -0.00001 -0.00001 1.92587 A31 1.90577 -0.00001 0.00000 -0.00001 -0.00001 1.90576 A32 1.88862 0.00001 0.00000 0.00001 0.00001 1.88863 A33 1.92550 -0.00000 0.00000 -0.00000 -0.00000 1.92550 A34 1.93238 0.00000 0.00000 0.00000 0.00000 1.93239 A35 1.93105 0.00000 0.00000 0.00000 0.00000 1.93105 A36 1.89450 -0.00001 0.00000 -0.00001 -0.00001 1.89449 A37 1.89042 -0.00001 0.00000 -0.00001 -0.00001 1.89041 A38 1.88882 0.00001 0.00000 0.00001 0.00001 1.88883 A39 1.98747 -0.00001 0.00000 -0.00001 -0.00001 1.98746 A40 2.13991 0.00004 0.00000 0.00003 0.00003 2.13994 A41 2.15564 -0.00002 0.00000 -0.00002 -0.00002 2.15562 A42 1.93180 0.00002 0.00000 0.00002 0.00002 1.93183 A43 2.10254 -0.00001 0.00000 -0.00001 -0.00001 2.10253 A44 2.24856 -0.00001 0.00000 -0.00001 -0.00001 2.24855 A45 1.99210 -0.00005 0.00000 -0.00005 -0.00005 1.99205 A46 2.08784 0.00002 0.00000 0.00002 0.00002 2.08786 A47 2.20323 0.00003 0.00000 0.00003 0.00003 2.20326 A48 2.11619 0.00006 0.00000 0.00006 0.00006 2.11625 A49 2.09633 0.00006 0.00000 0.00006 0.00006 2.09639 A50 2.07067 -0.00013 0.00000 -0.00012 -0.00012 2.07055 A51 2.11136 -0.00003 0.00000 -0.00003 -0.00003 2.11133 A52 2.09653 -0.00001 0.00000 -0.00001 -0.00001 2.09652 A53 2.07526 0.00004 0.00000 0.00004 0.00004 2.07530 A54 2.09250 0.00012 0.00000 0.00011 0.00011 2.09261 A55 2.10083 -0.00006 0.00000 -0.00006 -0.00006 2.10077 A56 2.08984 -0.00006 0.00000 -0.00005 -0.00005 2.08979 A57 2.09632 0.00004 0.00000 0.00004 0.00004 2.09637 A58 2.09848 0.00001 0.00000 0.00001 0.00001 2.09849 A59 2.08838 -0.00006 0.00000 -0.00006 -0.00006 2.08833 A60 2.09307 0.00012 0.00000 0.00011 0.00011 2.09318 A61 2.08959 -0.00006 0.00000 -0.00005 -0.00005 2.08953 A62 2.10053 -0.00006 0.00000 -0.00006 -0.00006 2.10047 A63 2.11040 -0.00002 0.00000 -0.00002 -0.00002 2.11037 A64 2.07935 -0.00001 0.00000 -0.00001 -0.00001 2.07935 A65 2.09342 0.00003 0.00000 0.00003 0.00003 2.09345 A66 2.10472 -0.00005 0.00000 -0.00005 -0.00005 2.10468 A67 2.13604 0.00006 0.00000 0.00006 0.00006 2.13609 A68 2.04227 -0.00001 0.00000 -0.00001 -0.00001 2.04226 A69 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A70 2.08935 -0.00001 0.00000 -0.00001 -0.00001 2.08934 A71 2.10128 0.00001 0.00000 0.00001 0.00001 2.10128 A72 2.06996 -0.00001 0.00000 -0.00001 -0.00001 2.06996 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13842 0.00001 0.00000 0.00001 0.00001 2.13842 A75 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 A76 2.10016 0.00000 0.00000 0.00000 0.00000 2.10016 A77 2.12068 -0.00001 0.00000 -0.00001 -0.00001 2.12067 A78 2.08032 -0.00000 0.00000 -0.00000 -0.00000 2.08032 A79 2.12045 -0.00000 0.00000 -0.00000 -0.00000 2.12045 A80 2.08240 0.00001 0.00000 0.00001 0.00001 2.08240 A81 2.07895 0.00003 0.00000 0.00002 0.00002 2.07897 A82 2.05351 -0.00003 0.00000 -0.00003 -0.00003 2.05348 A83 2.15043 0.00001 0.00000 0.00001 0.00001 2.15043 A84 3.14068 0.00003 0.00000 0.00003 0.00003 3.14071 A85 3.14222 0.00001 0.00000 0.00001 0.00001 3.14223 D1 -0.00239 0.00002 0.00000 0.00002 0.00002 -0.00237 D2 -3.12464 -0.00015 0.00000 -0.00014 -0.00014 -3.12478 D3 0.00508 -0.00001 0.00000 -0.00001 -0.00001 0.00506 D4 -3.11323 -0.00006 0.00000 -0.00005 -0.00005 -3.11329 D5 1.19147 0.00028 0.00000 0.00026 0.00026 1.19173 D6 -0.91169 0.00030 0.00000 0.00028 0.00028 -0.91141 D7 -3.00785 0.00028 0.00000 0.00026 0.00026 -3.00759 D8 0.00827 0.00000 0.00000 0.00000 0.00000 0.00828 D9 3.05732 -0.00011 0.00000 -0.00010 -0.00010 3.05722 D10 -0.01061 0.00001 0.00000 0.00001 0.00001 -0.01060 D11 -3.12943 -0.00018 0.00000 -0.00017 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0.00000 0.00003 0.00003 1.23946 D67 0.16076 0.00021 0.00000 0.00020 0.00020 0.16095 D68 -2.95962 0.00003 0.00000 0.00003 0.00003 -2.95960 D69 -0.00684 0.00001 0.00000 0.00001 0.00001 -0.00683 D70 3.14111 0.00005 0.00000 0.00004 0.00004 3.14115 D71 3.10899 0.00005 0.00000 0.00005 0.00005 3.10904 D72 -0.02625 0.00009 0.00000 0.00009 0.00009 -0.02616 D73 3.00611 0.00004 0.00000 0.00004 0.00004 3.00614 D74 -0.13393 -0.00001 0.00000 -0.00001 -0.00001 -0.13394 D75 -0.14216 -0.00000 0.00000 -0.00000 -0.00000 -0.14216 D76 3.00099 -0.00005 0.00000 -0.00004 -0.00004 3.00094 D77 3.13938 -0.00005 0.00000 -0.00005 -0.00005 3.13933 D78 -0.01218 -0.00007 0.00000 -0.00007 -0.00007 -0.01225 D79 -0.00374 -0.00001 0.00000 -0.00001 -0.00001 -0.00375 D80 3.12788 -0.00003 0.00000 -0.00003 -0.00003 3.12786 D81 -3.14127 0.00006 0.00000 0.00006 0.00006 -3.14121 D82 -0.00532 0.00005 0.00000 0.00004 0.00004 -0.00528 D83 0.00183 0.00002 0.00000 0.00002 0.00002 0.00185 D84 3.13778 -0.00000 0.00000 -0.00000 -0.00000 3.13778 D85 0.00328 -0.00001 0.00000 -0.00001 -0.00001 0.00327 D86 3.13915 0.00000 0.00000 0.00000 0.00000 3.13916 D87 -3.12846 0.00001 0.00000 0.00001 0.00001 -3.12845 D88 0.00741 0.00002 0.00000 0.00002 0.00002 0.00744 D89 3.13938 0.00002 0.00000 0.00002 0.00002 3.13940 D90 -0.00088 0.00002 0.00000 0.00002 0.00002 -0.00086 D91 0.00347 0.00001 0.00000 0.00001 0.00001 0.00348 D92 -3.13679 0.00001 0.00000 0.00001 0.00001 -3.13678 D93 -3.14125 -0.00002 0.00000 -0.00002 -0.00002 -3.14127 D94 0.00223 -0.00001 0.00000 -0.00001 -0.00001 0.00222 D95 -0.00100 -0.00001 0.00000 -0.00001 -0.00001 -0.00101 D96 -3.14070 -0.00001 0.00000 -0.00001 -0.00001 -3.14071 D97 0.00050 -0.00001 0.00000 -0.00000 -0.00000 0.00049 D98 -3.13541 0.00001 0.00000 0.00001 0.00001 -3.13540 D99 3.14019 -0.00001 0.00000 -0.00001 -0.00001 3.14018 D100 0.00428 0.00001 0.00000 0.00001 0.00001 0.00429 D101 -3.12843 0.00017 0.00000 0.00016 0.00016 -3.12827 D102 0.01290 0.00007 0.00000 0.00007 0.00007 0.01297 D103 -0.00555 -0.00001 0.00000 -0.00001 -0.00001 -0.00556 D104 3.13577 -0.00011 0.00000 -0.00010 -0.00010 3.13567 D105 0.01518 -0.00021 0.00000 -0.00020 -0.00020 0.01498 D106 3.12993 -0.00020 0.00000 -0.00018 -0.00018 3.12975 D107 -3.10733 -0.00003 0.00000 -0.00003 -0.00003 -3.10736 D108 0.00742 -0.00001 0.00000 -0.00001 -0.00001 0.00741 D109 3.14128 0.00001 0.00000 0.00001 0.00001 3.14129 D110 -0.00122 0.00003 0.00000 0.00003 0.00003 -0.00119 D111 -0.00004 0.00011 0.00000 0.00010 0.00010 0.00006 D112 3.14064 0.00013 0.00000 0.00013 0.00013 3.14076 D113 -3.13607 -0.00002 0.00000 -0.00002 -0.00002 -3.13609 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00643 -0.00004 0.00000 -0.00004 -0.00004 0.00640 D116 -3.14079 -0.00002 0.00000 -0.00002 -0.00002 -3.14081 D117 -0.00462 0.00002 0.00000 0.00002 0.00002 -0.00460 D118 3.13074 0.00004 0.00000 0.00003 0.00003 3.13077 D119 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D120 -0.00515 0.00002 0.00000 0.00001 0.00001 -0.00513 D121 3.11280 0.00002 0.00000 0.00002 0.00002 3.11282 D122 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D123 -0.02270 0.00001 0.00000 0.00001 0.00001 -0.02269 D124 -3.13781 -0.00001 0.00000 -0.00001 -0.00001 -3.13782 Item Value Threshold Converged? Maximum Force 0.053283 0.000002 NO RMS Force 0.003307 0.000001 NO Maximum Displacement 0.031491 0.000006 NO RMS Displacement 0.003162 0.000004 NO Predicted change in Energy=-7.353771D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.866984 8.172841 6.739732 2 9 0 -1.876866 10.879846 2.960846 3 9 0 2.396550 9.433113 -0.057247 4 8 0 1.177873 8.345213 4.445657 5 7 0 1.090737 11.263625 4.974008 6 7 0 2.343787 11.019557 5.437867 7 7 0 2.302495 12.916526 4.178675 8 7 0 -0.467872 7.287320 6.512225 9 7 0 3.550294 3.956625 12.086561 10 6 0 3.020708 12.041906 4.931741 11 6 0 1.092125 12.386761 4.225171 12 6 0 0.008016 10.332061 5.195531 13 6 0 0.037096 9.137605 4.207787 14 6 0 -1.261300 8.284008 4.391112 15 6 0 -1.239030 7.052570 3.487347 16 6 0 -1.412454 7.874955 5.826118 17 6 0 -2.131332 7.453415 8.108930 18 6 0 -0.852856 7.041315 7.813240 19 6 0 2.797391 4.484197 11.356868 20 6 0 0.079311 6.385999 8.732067 21 6 0 -0.211612 6.263302 10.100109 22 6 0 0.672502 5.640426 10.962907 23 6 0 1.882727 5.123901 10.472311 24 6 0 2.185796 5.243038 9.107664 25 6 0 1.291917 5.866661 8.253168 26 6 0 0.144765 9.644389 2.779454 27 6 0 1.238380 9.299048 1.983765 28 6 0 1.329952 9.782555 0.687400 29 6 0 0.366215 10.609472 0.130293 30 6 0 -0.725477 10.966358 0.914588 31 6 0 -0.813509 10.483473 2.209890 32 1 0 4.078198 12.161109 5.123639 33 1 0 0.194900 12.776698 3.762934 34 1 0 1.045815 7.923899 5.312813 35 1 0 -2.116459 8.911938 4.122573 36 1 0 -2.677721 7.354491 9.035797 37 1 0 -1.136850 6.667690 10.498728 38 1 0 0.438815 5.553043 12.018555 39 1 0 3.120011 4.843691 8.727328 40 1 0 1.523352 5.953786 7.197161 41 1 0 2.010790 8.654672 2.383844 42 1 0 0.473290 10.966400 -0.887365 43 1 0 -1.505190 11.617898 0.536958 44 1 0 -0.929811 10.884076 5.102335 45 1 0 0.088819 9.960147 6.219892 46 1 0 -0.377077 6.424564 3.723084 47 1 0 -2.147094 6.459987 3.619234 48 1 0 -1.172493 7.346839 2.436665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.752704 0.000000 3 F 8.688613 5.428076 0.000000 4 O 4.653317 4.237978 4.790077 0.000000 5 N 5.322996 3.606491 5.510848 2.967133 0.000000 6 N 6.078716 4.895822 5.719778 3.081550 1.358260 7 N 7.468941 4.806062 5.485075 4.715184 2.198407 8 N 2.567420 5.244408 7.481130 2.845755 4.539425 9 N 9.356630 12.675321 13.371429 9.125323 10.489523 10 C 7.273474 5.405649 5.664395 4.159069 2.081417 11 C 6.305132 3.561491 5.363270 4.048466 1.349886 12 C 3.913109 2.974335 5.839938 2.424549 1.445395 13 C 3.971800 2.872894 4.883120 1.409198 2.493435 14 C 2.847208 3.027038 5.872666 2.440550 3.840568 15 C 3.805687 3.915620 5.607902 2.903568 5.036960 16 C 1.743297 4.177898 7.179857 2.972643 4.298272 17 C 1.712735 6.189342 9.545018 5.016544 5.892976 18 C 2.547446 6.271256 8.844427 4.143021 5.446714 19 C 8.185913 11.543232 12.447266 8.080540 9.466478 20 C 3.980309 7.571545 9.586790 4.839284 6.239971 21 C 4.689294 8.663408 10.955460 6.183677 7.278480 22 C 6.064346 9.898676 11.781366 7.074307 8.225704 23 C 6.766678 10.182709 11.388806 6.869806 8.279782 24 C 6.302494 9.276972 10.079521 5.689790 7.384696 25 C 4.990532 7.948704 9.110587 4.544598 6.318274 26 C 5.188439 2.376184 3.627953 2.351894 2.886669 27 C 6.382913 3.627447 2.350545 2.640904 3.580910 28 C 7.538977 4.081211 1.346937 4.026608 4.541564 29 C 7.750834 3.621677 2.353987 4.940447 4.941095 30 C 6.806033 2.349543 3.611420 4.791824 4.457116 31 C 5.484090 1.360799 4.067880 3.679186 3.446032 32 H 8.170288 6.463908 6.091919 4.840724 3.122946 33 H 6.279487 2.921234 5.533589 4.590251 2.135091 34 H 4.172298 4.776133 5.739316 0.973090 3.357169 35 H 2.821183 2.297755 6.173311 3.358300 4.067122 36 H 2.444878 7.069266 10.618490 6.075896 6.780909 37 H 4.403282 8.666577 11.470008 6.694154 7.523782 38 H 6.757042 10.760080 12.834043 8.105012 9.091831 39 H 7.132873 9.729145 9.937552 5.862189 7.708496 40 H 4.940495 7.333070 8.092875 3.661838 5.772691 41 H 6.557332 4.516437 2.591082 2.245125 3.789735 42 H 8.782598 4.509929 2.595958 5.983994 5.901295 43 H 7.224770 2.560878 4.511091 5.760835 5.152840 44 H 3.712750 2.341561 6.308031 3.364429 2.059888 45 H 3.493060 3.915501 6.708640 2.634759 2.062795 46 H 4.284422 4.762344 5.570931 2.574660 5.209204 47 H 3.631751 4.476791 6.557491 3.910557 5.949278 48 H 4.697868 3.640474 4.828064 3.249156 5.186669 6 7 8 9 10 6 N 0.000000 7 N 2.277227 0.000000 8 N 4.794712 6.693904 0.000000 9 N 9.774753 12.015469 7.636256 0.000000 10 C 1.326493 1.359374 6.105261 10.809426 0.000000 11 C 2.215071 1.322048 5.802457 11.786062 2.082690 12 C 2.446876 3.602511 3.351210 10.033954 3.474114 13 C 3.221128 4.406033 2.998163 10.062813 4.226229 14 C 4.644952 5.848589 2.474275 10.054731 5.722733 15 C 5.690175 6.885225 3.130445 10.318382 6.717523 16 C 4.914123 6.475520 1.307017 8.898052 6.149497 17 C 6.314953 8.059238 2.311742 7.767236 7.595545 18 C 5.629150 7.595025 1.378901 6.867629 6.950787 19 C 8.829000 11.084924 6.479969 1.173733 9.922252 20 C 6.119597 8.265816 2.457537 5.403907 7.421832 21 C 7.133620 9.254702 3.739946 4.839286 8.399535 22 C 7.890140 10.080888 4.880704 3.518448 9.103185 23 C 7.766399 10.025520 5.088022 2.597907 8.935978 24 C 6.845476 9.120908 4.237610 3.520021 8.022470 25 C 5.965290 8.205081 2.854121 4.841840 7.221790 26 C 3.714020 4.161791 4.456982 11.426747 4.318735 27 C 4.014087 4.363040 5.240735 11.659885 4.403467 28 C 5.012482 4.791307 6.586878 12.992777 5.096838 29 C 5.678847 5.045897 7.243028 14.048170 5.670282 30 C 5.466558 4.860662 6.703374 13.864759 5.597162 31 C 4.547058 4.416486 5.370749 12.617098 4.953625 32 H 2.100015 2.148658 6.807992 10.773789 1.081351 33 H 3.242015 2.152755 6.175042 12.583129 3.145031 34 H 3.359088 5.271797 2.033487 8.239863 4.582947 35 H 5.105473 5.963810 3.326810 10.958665 6.069756 36 H 7.182851 8.906762 3.355049 7.722748 8.443176 37 H 7.527675 9.529959 4.089459 5.642731 8.784010 38 H 8.764539 10.915947 5.843754 3.497782 9.949596 39 H 7.040198 9.302109 4.873490 3.500926 8.138221 40 H 5.424966 7.628766 2.492473 5.657153 6.666289 41 H 3.876935 4.633564 5.005691 10.889648 4.357186 42 H 6.596222 5.728329 8.317173 15.064119 6.442674 43 H 6.260315 5.426510 7.452097 14.752842 6.322788 44 H 3.293536 3.928333 3.890738 10.809271 4.120227 45 H 2.611282 4.219847 2.745791 9.079752 3.819559 46 H 5.608703 7.037986 2.920942 9.563615 6.675353 47 H 6.653204 7.861216 3.445819 10.508220 7.719241 48 H 5.904261 6.792022 4.136451 11.265823 6.771410 11 12 13 14 15 11 C 0.000000 12 C 2.517673 0.000000 13 C 3.416197 1.550229 0.000000 14 C 4.732729 2.540231 1.564630 0.000000 15 C 5.867901 3.902317 2.548510 1.527655 0.000000 16 C 5.402994 2.907361 2.512862 1.499804 2.485205 17 C 7.057773 4.620748 4.770481 3.907558 4.723972 18 C 6.725398 4.292146 4.264474 3.663614 4.343110 19 C 10.780517 8.940928 8.965645 8.912535 9.209701 20 C 7.572784 5.299395 5.295492 4.923776 5.448801 21 C 8.585533 6.376357 6.560712 6.146360 6.738484 22 C 9.543909 7.464289 7.633194 7.342792 7.844240 23 C 9.612541 7.647476 7.665535 7.540037 7.890175 24 C 8.721676 6.778324 6.617655 6.586033 6.825819 25 C 7.666576 5.562135 5.351519 5.222831 5.524955 26 C 3.241634 2.515755 1.519394 2.534778 3.022173 27 C 3.818280 3.591149 2.532868 3.615803 3.666740 28 C 4.399350 4.729980 3.805333 4.762112 4.678909 29 C 4.522579 5.085459 4.347490 5.119684 5.147638 30 C 4.034994 4.389397 3.843307 4.423610 4.711747 31 C 3.363822 3.100303 2.554698 3.129839 3.685656 32 H 3.126467 4.462843 5.129412 6.639183 7.552982 33 H 1.082001 2.839631 3.669577 4.764387 5.907431 34 H 4.593719 2.624887 1.926572 2.510377 3.051566 35 H 4.730743 2.771531 2.167022 1.094397 2.151892 36 H 7.916918 5.552184 5.818883 4.944021 5.739885 37 H 8.776880 6.546926 6.859633 6.319093 7.022681 38 H 10.385728 8.341359 8.603404 8.278070 8.822997 39 H 9.015522 7.230512 6.954733 7.059351 7.165039 40 H 7.099426 5.046985 4.613244 4.588914 4.754030 41 H 4.261798 3.838010 2.730469 3.856565 3.787582 42 H 5.342136 6.133554 5.430961 6.169794 6.114590 43 H 4.576037 5.064135 4.691000 5.101843 5.442229 44 H 2.667527 1.092211 2.187530 2.715893 4.169442 45 H 3.297573 1.092779 2.174354 2.824304 4.205233 46 H 6.161042 4.193439 2.786946 2.164635 1.092212 47 H 6.781324 4.703421 3.505242 2.169673 1.092305 48 H 5.807587 4.232788 2.794069 2.169340 1.093139 16 17 18 19 20 16 C 0.000000 17 C 2.430168 0.000000 18 C 2.226378 1.375413 0.000000 19 C 7.733643 6.607394 5.693896 0.000000 20 C 3.589832 2.532710 1.463769 4.230175 0.000000 21 C 4.722971 3.011061 2.499254 3.714667 1.404005 22 C 5.977187 4.392447 3.769563 2.450964 2.425778 23 C 6.325632 5.208154 4.269725 1.424174 2.806002 24 C 5.535606 4.951850 3.760683 2.451286 2.425842 25 C 4.151799 3.775874 2.484632 3.716263 1.403377 26 C 3.852011 6.195507 5.754150 10.355484 6.786384 27 C 4.880434 7.230420 6.591919 10.652153 7.441027 28 C 6.129123 8.513782 7.940821 12.002646 8.821415 29 C 6.563815 8.936279 8.558361 13.017895 9.586999 30 C 5.843957 8.128699 7.938109 12.785546 9.096172 31 C 4.498911 6.761404 6.576285 11.519423 7.754045 32 H 7.000847 8.344616 7.600101 9.971388 7.897072 33 H 5.555844 7.255093 7.099112 11.541506 8.096091 34 H 2.511765 4.258390 3.261294 7.171483 3.871765 35 H 2.114952 4.244827 4.326308 9.802338 5.696421 36 H 3.489100 1.080467 2.218751 6.603242 2.937934 37 H 4.833915 2.705086 2.726187 4.580644 2.163213 38 H 6.867660 5.049974 4.644141 2.672666 3.409408 39 H 6.176473 5.896581 4.631283 2.673537 3.409485 40 H 3.766909 4.054247 2.684890 4.591952 2.151278 41 H 4.916890 7.167761 6.346788 9.926064 7.012662 42 H 7.627838 10.002922 9.636674 14.047834 10.661556 43 H 6.480234 8.664279 8.620610 13.655487 9.851052 44 H 3.132350 4.717278 4.703376 9.693796 5.867367 45 H 2.599404 3.844638 3.456167 7.981911 4.368713 46 H 2.756518 4.834417 4.163667 8.492168 5.029880 47 H 2.722529 4.598317 4.427491 9.392691 5.577044 48 H 3.438732 5.753723 5.394726 10.174709 6.490171 21 22 23 24 25 21 C 0.000000 22 C 1.383492 0.000000 23 C 2.413094 1.404324 0.000000 24 C 2.788090 2.426912 1.402963 0.000000 25 C 2.414356 2.788824 2.413575 1.384951 0.000000 26 C 8.071602 9.125740 9.090400 7.973954 6.748981 27 C 8.785970 9.712400 9.481690 8.252197 7.147696 28 C 10.166644 11.098446 10.851410 9.604193 8.519185 29 C 10.891295 11.921860 11.804602 10.616152 9.451575 30 C 10.332308 11.458123 11.501612 10.409533 9.161416 31 C 8.968148 10.113290 10.210891 9.167185 7.891070 32 H 8.829035 9.392291 9.107726 8.204471 7.561573 33 H 9.096668 10.148600 10.316482 9.449118 8.313499 34 H 5.220815 6.105503 5.929657 4.784085 3.597010 35 H 6.809894 8.079063 8.406062 7.537994 6.160564 36 H 2.899164 4.227974 5.276058 5.302565 4.310936 37 H 1.085584 2.131780 3.391435 3.873586 3.403394 38 H 2.146615 1.084730 2.158684 3.409008 3.873536 39 H 3.872923 3.409237 2.157395 1.084847 2.147842 40 H 3.396028 3.873368 3.397715 2.143366 1.084576 41 H 8.378453 9.191137 8.826440 7.541858 6.537488 42 H 11.971334 12.993638 12.851597 11.644319 10.498897 43 H 11.036254 12.213636 12.343468 11.301293 10.021997 44 H 6.844350 8.025558 8.362215 7.587554 6.327581 45 H 5.367775 6.441806 6.685091 5.915036 4.726339 46 H 6.381210 7.357413 7.235365 6.079311 4.859883 47 H 6.766574 7.908940 8.061591 7.097729 5.801050 48 H 7.799085 8.888906 8.879607 7.759272 6.488139 26 27 28 29 30 26 C 0.000000 27 C 1.395842 0.000000 28 C 2.408411 1.386624 0.000000 29 C 2.828158 2.431716 1.386704 0.000000 30 C 2.445944 2.789228 2.382812 1.390783 0.000000 31 C 1.395261 2.379968 2.720972 2.394233 1.385184 32 H 5.225034 5.110261 5.735032 6.412480 6.497602 33 H 3.283459 4.043308 4.439836 4.233473 3.498214 34 H 3.192160 3.607031 4.992973 5.876450 5.633685 35 H 2.730126 3.997411 4.943292 4.998359 4.055445 36 H 7.235460 8.297487 9.573539 9.958335 9.100047 37 H 8.372005 9.223359 10.585351 11.193806 10.512065 38 H 10.108738 10.740990 12.127571 12.919115 12.407966 39 H 8.202195 8.298577 9.604016 10.711518 10.644892 40 H 5.919222 6.200926 7.554725 8.541370 8.345887 41 H 2.148976 1.082544 2.147925 3.406518 3.871661 42 H 3.911675 3.407171 2.148312 1.083740 2.164274 43 H 3.412605 3.872660 3.380702 2.164360 1.084003 44 H 2.843820 4.115683 5.080504 5.145511 4.193536 45 H 3.455350 4.438841 5.672778 6.130398 5.460932 46 H 3.395590 3.727947 4.837916 5.565437 5.351348 47 H 4.012265 4.711312 5.632491 5.975589 5.444583 48 H 2.670470 3.135051 3.905748 4.281559 3.951893 31 32 33 34 35 31 C 0.000000 32 H 5.935756 0.000000 33 H 2.947493 4.160586 0.000000 34 H 4.431325 5.213932 5.164866 0.000000 35 H 2.797455 7.066330 4.517531 3.520351 0.000000 36 H 7.736847 9.167933 8.090448 5.296183 5.184633 37 H 9.130694 9.287947 9.190455 5.765050 6.830200 38 H 11.049315 10.220152 10.972509 7.138374 8.953108 39 H 9.474002 8.212752 9.804799 5.044688 8.073104 40 H 7.131049 7.025496 7.753117 2.767698 5.608206 41 H 3.369190 4.906705 4.710674 3.169237 4.485927 42 H 3.388520 7.110195 4.997996 6.930138 6.002258 43 H 2.136362 7.246168 3.826231 6.554544 4.533487 44 H 2.922369 5.168309 2.577011 3.565116 2.501479 45 H 4.143450 4.686273 3.739098 2.425889 3.218810 46 H 4.353731 7.397228 6.377958 2.607655 3.061383 47 H 4.466894 8.574398 6.738429 3.899476 2.503268 48 H 3.165244 7.613592 5.754313 3.677786 2.486542 36 37 38 39 40 36 H 0.000000 37 H 2.232968 0.000000 38 H 4.674918 2.456630 0.000000 39 H 6.325580 4.958397 4.303972 0.000000 40 H 4.794952 4.299614 4.958090 2.474478 0.000000 41 H 8.241424 8.927882 10.242991 7.482896 5.540794 42 H 11.020159 12.276587 13.995300 11.701924 9.570188 43 H 9.580277 11.130009 13.129687 11.591571 9.252704 44 H 5.566443 6.851412 8.838957 8.125754 5.891865 45 H 4.729958 5.536332 7.291746 6.453950 4.366218 46 H 5.863671 6.822442 8.380935 6.306444 3.987791 47 H 5.515510 6.956376 8.835048 7.513150 5.150726 48 H 6.768627 8.090697 9.880619 8.016469 5.645396 41 42 43 44 45 41 H 0.000000 42 H 4.290548 0.000000 43 H 4.955180 2.523397 0.000000 44 H 4.583401 6.152396 4.659637 0.000000 45 H 4.484807 7.188426 6.130639 1.772057 0.000000 46 H 3.531126 6.527453 6.196350 4.700542 4.353327 47 H 4.861155 6.890835 6.042889 4.822233 4.900392 48 H 3.441875 5.182567 4.686312 4.435847 4.767923 46 47 48 46 H 0.000000 47 H 1.773415 0.000000 48 H 1.771483 1.770543 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417258 0.0699258 0.0647002 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.4068516554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000491 -0.000260 0.000341 Rot= 1.000000 0.000000 -0.000015 -0.000015 Ang= 0.00 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 3.33D-15 for 3271. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 2440 1671. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3271. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2440 1671. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28490380 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 -0.000084776 -0.000236391 -0.000064609 2 9 -0.000068806 -0.000087454 -0.000040411 3 9 -0.000021764 -0.000051131 -0.000025912 4 8 0.000233432 0.000438464 0.000449742 5 7 -0.000411884 0.000204759 0.000312063 6 7 0.000069274 -0.000008149 -0.000136395 7 7 0.000297401 0.000084535 -0.000030563 8 7 0.000018880 0.000079118 0.000007747 9 7 -0.006694847 0.004695328 -0.006489437 10 6 0.000288574 -0.000045554 -0.000086807 11 6 -0.000364804 0.000055338 0.000181678 12 6 -0.000020447 0.000025376 -0.000252039 13 6 0.000202305 0.000097074 0.000020212 14 6 -0.000124243 -0.000170383 -0.000040570 15 6 -0.000158936 0.000027425 -0.000044872 16 6 0.000164964 0.000396697 0.000142575 17 6 -0.000085273 -0.000204283 -0.000069917 18 6 -0.000003196 0.000000457 0.000011452 19 6 0.006531374 -0.004602634 0.006328194 20 6 0.000003278 0.000094310 -0.000026664 21 6 -0.000043915 -0.000130436 0.000057007 22 6 -0.000138892 0.000090383 0.000060300 23 6 0.000220886 -0.000161944 0.000210649 24 6 0.000027300 -0.000002938 -0.000173903 25 6 0.000075302 -0.000035996 0.000000732 26 6 -0.000301287 -0.000794150 -0.000286684 27 6 -0.000094109 -0.000132687 -0.000033226 28 6 0.000016567 -0.000006018 0.000015168 29 6 0.000006926 0.000118023 0.000038663 30 6 0.000057218 0.000077199 0.000015918 31 6 0.000191754 0.000344554 0.000101168 32 1 0.000011946 0.000025895 0.000028726 33 1 0.000015697 -0.000149823 -0.000199000 34 1 -0.000212063 -0.000353565 -0.000246702 35 1 0.000094131 0.000138915 0.000041374 36 1 0.000042844 0.000110180 0.000038646 37 1 0.000040229 0.000061283 0.000019399 38 1 -0.000000031 -0.000002565 -0.000005258 39 1 0.000001698 0.000010975 -0.000000279 40 1 0.000015288 0.000008017 0.000005180 41 1 0.000075104 0.000119852 0.000054163 42 1 0.000004907 0.000017688 0.000007585 43 1 -0.000016543 -0.000022844 -0.000010839 44 1 -0.000064129 -0.000088430 0.000124975 45 1 0.000172154 -0.000024623 -0.000023278 46 1 0.000031374 0.000026384 -0.000038643 47 1 0.000031373 -0.000038596 0.000052076 48 1 -0.000032234 0.000002362 0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.006694847 RMS 0.001225397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010440394 RMS 0.000651588 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 Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 ITU= -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00326737 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29435 -0.00000 0.00000 -0.00001 -0.00001 3.29434 R2 3.23660 -0.00001 0.00000 -0.00006 -0.00006 3.23654 R3 2.57154 0.00000 0.00000 0.00002 0.00002 2.57156 R4 2.54534 0.00001 0.00000 0.00006 0.00006 2.54540 R5 2.66300 0.00000 0.00000 0.00002 0.00002 2.66302 R6 1.83887 -0.00004 0.00000 -0.00018 -0.00018 1.83869 R7 2.56674 0.00018 0.00000 0.00089 0.00089 2.56763 R8 2.55091 0.00003 0.00000 0.00013 0.00013 2.55105 R9 2.73140 0.00003 0.00000 0.00013 0.00013 2.73153 R10 2.50671 0.00010 0.00000 0.00046 0.00046 2.50717 R11 2.56884 0.00005 0.00000 0.00023 0.00023 2.56908 R12 2.49831 0.00041 0.00000 0.00196 0.00196 2.50027 R13 2.46990 -0.00002 0.00000 -0.00009 -0.00009 2.46981 R14 2.60575 -0.00000 0.00000 -0.00000 -0.00000 2.60574 R15 2.21803 -0.01044 0.00000 -0.05000 -0.05000 2.16803 R16 2.04346 0.00002 0.00000 0.00010 0.00010 2.04355 R17 2.04469 0.00002 0.00000 0.00008 0.00008 2.04477 R18 2.92951 0.00001 0.00000 0.00007 0.00007 2.92958 R19 2.06398 -0.00000 0.00000 -0.00000 -0.00000 2.06398 R20 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R21 2.95672 -0.00000 0.00000 -0.00002 -0.00002 2.95670 R22 2.87124 0.00001 0.00000 0.00003 0.00003 2.87127 R23 2.88685 0.00000 0.00000 0.00002 0.00002 2.88687 R24 2.83422 -0.00000 0.00000 -0.00002 -0.00002 2.83420 R25 2.06811 -0.00000 0.00000 -0.00002 -0.00002 2.06809 R26 2.06398 0.00000 0.00000 0.00001 0.00001 2.06399 R27 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.59915 0.00000 0.00000 0.00000 0.00000 2.59916 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.76612 -0.00001 0.00000 -0.00004 -0.00004 2.76608 R32 2.69130 -0.00025 0.00000 -0.00119 -0.00119 2.69011 R33 2.65318 0.00007 0.00000 0.00034 0.00034 2.65352 R34 2.65200 0.00008 0.00000 0.00037 0.00037 2.65237 R35 2.61442 -0.00005 0.00000 -0.00024 -0.00024 2.61418 R36 2.05146 -0.00000 0.00000 -0.00001 -0.00001 2.05144 R37 2.65379 0.00014 0.00000 0.00065 0.00065 2.65444 R38 2.04984 -0.00000 0.00000 -0.00002 -0.00002 2.04982 R39 2.65122 0.00013 0.00000 0.00064 0.00064 2.65185 R40 2.61718 -0.00005 0.00000 -0.00022 -0.00022 2.61696 R41 2.05006 -0.00000 0.00000 -0.00002 -0.00002 2.05004 R42 2.04955 -0.00000 0.00000 -0.00001 -0.00001 2.04954 R43 2.63776 -0.00002 0.00000 -0.00010 -0.00010 2.63766 R44 2.63666 0.00005 0.00000 0.00026 0.00026 2.63692 R45 2.62034 0.00001 0.00000 0.00005 0.00005 2.62039 R46 2.04571 0.00000 0.00000 0.00002 0.00002 2.04573 R47 2.62049 0.00004 0.00000 0.00019 0.00019 2.62068 R48 2.62820 -0.00003 0.00000 -0.00014 -0.00014 2.62806 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61762 0.00000 0.00000 0.00001 0.00001 2.61762 R51 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85878 -0.00001 0.00000 -0.00003 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0.00007 0.00007 -0.00506 D121 3.11282 0.00002 0.00000 0.00010 0.00010 3.11292 D122 -0.00231 0.00000 0.00000 0.00002 0.00002 -0.00229 D123 -0.02269 0.00001 0.00000 0.00004 0.00004 -0.02266 D124 -3.13782 -0.00001 0.00000 -0.00004 -0.00004 -3.13787 Item Value Threshold Converged? Maximum Force 0.010440 0.000002 NO RMS Force 0.000652 0.000001 NO Maximum Displacement 0.031659 0.000006 NO RMS Displacement 0.003267 0.000004 NO Predicted change in Energy=-1.083676D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.866827 8.171592 6.740749 2 9 0 -1.876688 10.879915 2.961038 3 9 0 2.396973 9.432470 -0.056397 4 8 0 1.178177 8.345251 4.446480 5 7 0 1.090440 11.264217 4.973507 6 7 0 2.344486 11.021040 5.436516 7 7 0 2.302353 12.917192 4.176328 8 7 0 -0.467188 7.287579 6.513255 9 7 0 3.533541 3.967243 12.069818 10 6 0 3.021484 12.043199 4.929468 11 6 0 1.091099 12.386957 4.223953 12 6 0 0.008189 10.332197 5.195860 13 6 0 0.037267 9.137421 4.208444 14 6 0 -1.261062 8.283839 4.392206 15 6 0 -1.238997 7.052197 3.488694 16 6 0 -1.411957 7.874960 5.827277 17 6 0 -2.130976 7.452137 8.109789 18 6 0 -0.852224 7.040872 7.814119 19 6 0 2.797679 4.483173 11.356683 20 6 0 0.080075 6.385566 8.732788 21 6 0 -0.211213 6.262021 10.100861 22 6 0 0.672748 5.638985 10.963495 23 6 0 1.883487 5.122929 10.472692 24 6 0 2.186957 5.242989 9.107868 25 6 0 1.293102 5.866846 8.253708 26 6 0 0.144735 9.643771 2.779923 27 6 0 1.238356 9.298288 1.984396 28 6 0 1.330342 9.782128 0.688155 29 6 0 0.367024 10.609734 0.131092 30 6 0 -0.724679 10.966738 0.915190 31 6 0 -0.813189 10.483451 2.210312 32 1 0 4.079109 12.162674 5.120741 33 1 0 0.193538 12.775986 3.761498 34 1 0 1.045678 7.923296 5.313150 35 1 0 -2.116256 8.911715 4.123700 36 1 0 -2.677379 7.352757 9.036601 37 1 0 -1.136614 6.666002 10.499495 38 1 0 0.438827 5.550942 12.019026 39 1 0 3.121350 4.844145 8.727470 40 1 0 1.524712 5.954657 7.197800 41 1 0 2.010684 8.653888 2.384619 42 1 0 0.474468 10.966973 -0.886417 43 1 0 -1.504094 11.618637 0.537556 44 1 0 -0.929906 10.883803 5.102960 45 1 0 0.089642 9.960533 6.220258 46 1 0 -0.376899 6.424325 3.724282 47 1 0 -2.146942 6.459529 3.621020 48 1 0 -1.172790 7.346252 2.437934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.754114 0.000000 3 F 8.688993 5.428093 0.000000 4 O 4.653588 4.238308 4.789928 0.000000 5 N 5.324230 3.605769 5.510196 2.967459 0.000000 6 N 6.080967 4.895531 5.718252 3.082255 1.358729 7 N 7.471104 4.805394 5.483448 4.715866 2.199217 8 N 2.567391 5.244979 7.480930 2.845603 4.539898 9 N 9.329535 12.650118 13.349367 9.101098 10.467674 10 C 7.276145 5.405556 5.662577 4.160033 2.082711 11 C 6.306246 3.560041 5.362434 4.048763 1.349955 12 C 3.914156 2.974422 5.839692 2.424540 1.445464 13 C 3.972299 2.873244 4.883046 1.409209 2.493542 14 C 2.847233 3.027680 5.872873 2.440615 3.840588 15 C 3.805093 3.916183 5.608355 2.903803 5.037068 16 C 1.743292 4.178643 7.179931 2.972637 4.298601 17 C 1.712706 6.190634 9.545189 5.016770 5.894551 18 C 2.547405 6.272174 8.844323 4.143058 5.447904 19 C 8.185225 11.543607 12.446466 8.080183 9.467954 20 C 3.980243 7.572396 9.586523 4.839280 6.241335 21 C 4.689253 8.664630 10.955559 6.184034 7.280522 22 C 6.064179 9.899812 11.781405 7.074661 8.227858 23 C 6.766626 10.183651 11.388482 6.869938 8.281628 24 C 6.302436 9.277481 10.078671 5.689482 7.385829 25 C 4.990581 7.949263 9.109888 4.544303 6.319209 26 C 5.188926 2.376343 3.627938 2.351928 2.886523 27 C 6.383170 3.627516 2.350583 2.640787 3.580718 28 C 7.539492 4.081198 1.346967 4.026509 4.540747 29 C 7.751767 3.621579 2.354102 4.940488 4.939703 30 C 6.807259 2.349502 3.611464 4.791979 4.455681 31 C 5.485160 1.360810 4.067883 3.679386 3.445091 32 H 8.173076 6.463846 6.089856 4.841771 3.124267 33 H 6.280303 2.919188 5.532680 4.590220 2.135145 34 H 4.172215 4.776426 5.738958 0.972995 3.358438 35 H 2.821362 2.298474 6.173625 3.358327 4.066858 36 H 2.444855 7.070672 10.618704 6.076147 6.782677 37 H 4.403249 8.667935 11.470242 6.694560 7.525948 38 H 6.756875 10.761352 12.834190 8.105446 9.094253 39 H 7.132827 9.729473 9.936487 5.861787 7.709355 40 H 4.940578 7.333338 8.091935 3.661256 5.772997 41 H 6.557331 4.516538 2.591133 2.244905 3.789856 42 H 8.783625 4.509815 2.596085 5.984014 5.899703 43 H 7.226255 2.560821 4.511145 5.761017 5.151202 44 H 3.713503 2.341845 6.308206 3.364406 2.059920 45 H 3.494557 3.915895 6.708132 2.634451 2.062904 46 H 4.283895 4.762792 5.571072 2.574838 5.209434 47 H 3.630716 4.477546 6.558120 3.910722 5.949360 48 H 4.697357 3.640863 4.828789 3.249508 5.186694 6 7 8 9 10 6 N 0.000000 7 N 2.277112 0.000000 8 N 4.796208 6.695082 0.000000 9 N 9.755542 11.996858 7.609590 0.000000 10 C 1.326737 1.359498 6.106974 10.792028 0.000000 11 C 2.215179 1.323085 5.802828 11.764978 2.083821 12 C 2.447591 3.603447 3.351300 10.009598 3.475404 13 C 3.221714 4.406621 2.998091 10.037723 4.227170 14 C 4.645732 5.849144 2.474190 10.028307 5.723778 15 C 5.690964 6.885649 3.130345 10.292218 6.718454 16 C 4.915423 6.476560 1.306969 8.871162 6.151071 17 C 6.317691 8.061845 2.311750 7.740353 7.598693 18 C 5.631491 7.597106 1.378900 6.840549 6.953424 19 C 8.831618 11.087630 6.479418 1.147274 9.925380 20 C 6.122139 8.268131 2.457529 5.376847 7.424685 21 C 7.136944 9.257937 3.740081 4.813105 8.403311 22 C 7.893588 10.084322 4.880774 3.493252 9.107140 23 C 7.769382 10.028469 5.088077 2.570817 8.939379 24 C 6.847592 9.122872 4.237553 3.494849 8.024856 25 C 5.967219 8.206765 2.854169 4.815678 7.223933 26 C 3.713928 4.161796 4.456889 11.402154 4.318968 27 C 4.013544 4.362697 5.240457 11.636307 4.403128 28 C 5.011021 4.789654 6.586781 12.969550 5.095208 29 C 5.676888 5.043193 7.243247 14.024361 5.667927 30 C 5.464899 4.858211 6.703794 13.840199 5.595261 31 C 4.546242 4.415305 5.371092 12.592255 4.952913 32 H 2.100466 2.148971 6.809880 10.758829 1.081402 33 H 3.242236 2.153862 6.175057 12.560961 3.146174 34 H 3.361271 5.273575 2.033016 8.215375 4.585261 35 H 5.105973 5.964120 3.326742 10.932008 6.070571 36 H 7.185822 8.909709 3.355066 7.696599 8.446646 37 H 7.531147 9.533431 4.089572 5.617790 8.788016 38 H 8.768292 10.919811 5.843825 3.476771 9.953961 39 H 7.041870 9.303641 4.873472 3.479964 8.140096 40 H 5.426085 7.629608 2.492579 5.632208 6.667534 41 H 3.876714 4.633687 5.005226 10.866776 4.357225 42 H 6.593889 5.725025 8.317440 15.040551 6.439727 43 H 6.258474 5.423646 7.452664 14.728023 6.320601 44 H 3.294198 3.929480 3.890485 10.784168 4.121624 45 H 2.612135 4.220849 2.746014 9.055237 3.820907 46 H 5.609588 7.038470 2.920913 9.538175 6.676319 47 H 6.654047 7.861679 3.445615 10.481487 7.720235 48 H 5.904812 6.792202 4.136370 11.240127 6.772075 11 12 13 14 15 11 C 0.000000 12 C 2.517803 0.000000 13 C 3.416180 1.550266 0.000000 14 C 4.732498 2.540202 1.564618 0.000000 15 C 5.867675 3.902344 2.548539 1.527666 0.000000 16 C 5.403152 2.907493 2.512903 1.499794 2.485121 17 C 7.059316 4.621878 4.770949 3.907544 4.723356 18 C 6.726546 4.292833 4.264693 3.663551 4.342698 19 C 10.782304 8.941369 8.965447 8.911924 9.208686 20 C 7.574197 5.300088 5.295681 4.923692 5.448382 21 C 8.587718 6.377578 6.561268 6.146435 6.738061 22 C 9.546286 7.465487 7.633716 7.342800 7.843761 23 C 9.614610 7.648410 7.665865 7.540017 7.889754 24 C 8.722948 6.778708 6.617562 6.585823 6.825358 25 C 7.667567 5.562445 5.351443 5.222720 5.524666 26 C 3.241280 2.515815 1.519411 2.534785 3.022139 27 C 3.818007 3.591068 2.532761 3.615763 3.666757 28 C 4.398209 4.729700 3.805276 4.762377 4.679427 29 C 4.520433 5.085043 4.347556 5.120307 5.148675 30 C 4.032615 4.389063 3.843499 4.424398 4.712863 31 C 3.362202 3.100167 2.554917 3.130422 3.686336 32 H 3.127737 4.464154 5.130392 6.640297 7.553992 33 H 1.082045 2.839692 3.669241 4.763720 5.906634 34 H 4.594854 2.625441 1.926491 2.509815 3.050769 35 H 4.730167 2.771383 2.166977 1.094386 2.151888 36 H 7.918723 5.553435 5.819401 4.944014 5.739212 37 H 8.779206 6.548291 6.860265 6.319166 7.022176 38 H 10.388442 8.342748 8.604027 8.278088 8.822439 39 H 9.016518 7.230682 6.954523 7.059146 7.164698 40 H 7.099738 5.046827 4.612888 4.588789 4.753962 41 H 4.261994 3.837940 2.730296 3.856379 3.787456 42 H 5.339707 6.133062 5.431023 6.170505 6.115801 43 H 4.573276 5.063765 4.691230 5.102770 5.443515 44 H 2.667693 1.092211 2.187564 2.715630 4.169244 45 H 3.297830 1.092777 2.174317 2.824443 4.205371 46 H 6.160980 4.193483 2.786905 2.164638 1.092217 47 H 6.781064 4.703431 3.505274 2.169705 1.092305 48 H 5.807217 4.232817 2.794143 2.169341 1.093137 16 17 18 19 20 16 C 0.000000 17 C 2.430149 0.000000 18 C 2.226329 1.375415 0.000000 19 C 7.733019 6.606717 5.693275 0.000000 20 C 3.589769 2.532676 1.463749 4.229575 0.000000 21 C 4.723015 3.011019 2.499338 3.714138 1.404185 22 C 5.977149 4.392269 3.769536 2.450680 2.425840 23 C 6.325623 5.208112 4.269734 1.423543 2.806032 24 C 5.535497 4.951873 3.760690 2.451015 2.425927 25 C 4.151798 3.775999 2.484753 3.715745 1.403575 26 C 3.852058 6.195933 5.754315 10.355226 6.786507 27 C 4.880343 7.230567 6.591822 10.651600 7.440857 28 C 6.129280 8.514119 7.940872 12.002063 8.821333 29 C 6.564319 8.937003 8.558753 13.017555 9.587237 30 C 5.844660 8.129720 7.938761 12.785477 9.096681 31 C 4.499465 6.762341 6.576894 11.519454 7.754565 32 H 7.002534 8.347977 7.602972 9.975158 7.900262 33 H 5.555638 7.256333 7.099921 11.542926 8.097164 34 H 2.511301 4.258440 3.261219 7.171350 3.871812 35 H 2.114964 4.244937 4.326317 9.801775 5.696401 36 H 3.489090 1.080469 2.218766 6.602542 2.937909 37 H 4.833943 2.705080 2.726288 4.580194 2.163384 38 H 6.867621 5.049809 4.644131 2.672641 3.409496 39 H 6.176393 5.896616 4.631319 2.673542 3.409599 40 H 3.766951 4.054408 2.685058 4.591516 2.151475 41 H 4.916615 7.167644 6.346459 9.925330 7.012260 42 H 7.628423 10.003706 9.637101 14.047437 10.661798 43 H 6.481107 8.665530 8.621440 13.655534 9.851723 44 H 3.132115 4.718042 4.703673 9.693917 5.867696 45 H 2.599779 3.846235 3.457156 7.982344 4.369587 46 H 2.756497 4.833824 4.163272 8.491147 5.029459 47 H 2.722356 4.597235 4.426775 9.391260 5.576311 48 H 3.438660 5.753196 5.394385 10.173787 6.489821 21 22 23 24 25 21 C 0.000000 22 C 1.383365 0.000000 23 C 2.413205 1.404668 0.000000 24 C 2.788491 2.427549 1.403301 0.000000 25 C 2.414767 2.789213 2.413682 1.384834 0.000000 26 C 8.072116 9.126224 9.090652 7.973734 6.748795 27 C 8.786191 9.712601 9.481612 8.251614 7.147171 28 C 10.166935 11.098679 10.851326 9.603600 8.518710 29 C 10.891889 11.922364 11.804803 10.615866 9.451428 30 C 10.333178 11.458892 11.502108 10.409558 9.161561 31 C 8.969036 10.114103 10.211473 9.167311 7.891270 32 H 8.833241 9.396786 9.111648 8.207281 7.564044 33 H 9.098520 10.150625 10.318203 9.450049 8.314157 34 H 5.221282 6.106027 5.929996 4.783979 3.596817 35 H 6.810030 8.079115 8.406102 7.537846 6.160512 36 H 2.899022 4.227681 5.275982 5.302637 4.311098 37 H 1.085577 2.131631 3.391579 3.873980 3.403782 38 H 2.146519 1.084719 2.159024 3.409639 3.873913 39 H 3.873312 3.409872 2.157736 1.084836 2.147757 40 H 3.396420 3.873751 3.397853 2.143221 1.084571 41 H 8.378439 9.191128 8.826142 7.541047 6.536722 42 H 11.971925 12.994121 12.851752 11.643983 10.498730 43 H 11.037285 12.214544 12.344101 11.301459 10.022295 44 H 6.845174 8.026363 8.362827 7.587682 6.327625 45 H 5.369225 6.443143 6.686067 5.915424 4.726681 46 H 6.380796 7.356951 7.234917 6.078808 4.859567 47 H 6.765678 7.907964 8.060786 7.097052 5.800601 48 H 7.798758 8.888530 8.879264 7.758842 6.487872 26 27 28 29 30 26 C 0.000000 27 C 1.395789 0.000000 28 C 2.408381 1.386652 0.000000 29 C 2.828215 2.431840 1.386807 0.000000 30 C 2.446090 2.789343 2.382846 1.390711 0.000000 31 C 1.395399 2.380018 2.720945 2.394160 1.385187 32 H 5.225284 5.109916 5.733283 6.409976 6.495637 33 H 3.282779 4.042786 4.438575 4.231145 3.495422 34 H 3.192016 3.606705 4.992681 5.876329 5.633716 35 H 2.730151 3.997434 4.943645 4.999087 4.056371 36 H 7.235958 8.297690 9.573934 9.959135 9.101166 37 H 8.372619 9.223682 10.585769 11.194540 10.513084 38 H 10.109341 10.741305 12.127917 12.919733 12.408859 39 H 8.201827 8.297837 9.603228 10.711025 10.644709 40 H 5.918745 6.200117 7.553992 8.540981 8.345773 41 H 2.148930 1.082553 2.147971 3.406660 3.871784 42 H 3.911731 3.407287 2.148407 1.083738 2.164195 43 H 3.412761 3.872776 3.380750 2.164296 1.084004 44 H 2.844123 4.115903 5.080641 5.145543 4.193616 45 H 3.455326 4.438540 5.672331 6.129955 5.460707 46 H 3.395401 3.727722 4.838138 5.566155 5.352146 47 H 4.012309 4.711404 5.633193 5.976940 5.446033 48 H 2.670473 3.135246 3.906519 4.282857 3.953160 31 32 33 34 35 31 C 0.000000 32 H 5.935063 0.000000 33 H 2.945402 4.161893 0.000000 34 H 4.431408 5.216421 5.165497 0.000000 35 H 2.798105 7.067204 4.516517 3.519885 0.000000 36 H 7.737873 9.171662 8.091989 5.296296 5.184766 37 H 9.131707 9.292371 9.192486 5.765532 6.830350 38 H 11.050252 10.225115 10.974889 7.138985 8.953179 39 H 9.473950 8.215026 9.805461 5.044519 8.072939 40 H 7.130975 7.026990 7.753111 2.767115 5.608113 41 H 3.369264 4.906763 4.710574 3.168800 4.485813 42 H 3.388449 7.106974 4.995455 6.929998 6.003100 43 H 2.136377 7.243874 3.822985 6.554629 4.534600 44 H 2.922553 5.169725 2.577208 3.565349 2.501101 45 H 4.143455 4.687665 3.739394 2.426352 3.218938 46 H 4.354188 7.398294 6.377333 2.606749 3.061373 47 H 4.467766 8.575472 6.737596 3.898556 2.503366 48 H 3.165935 7.614317 5.753319 3.677152 2.486486 36 37 38 39 40 36 H 0.000000 37 H 2.232856 0.000000 38 H 4.674627 2.456492 0.000000 39 H 6.325658 4.958780 4.304629 0.000000 40 H 4.795147 4.299983 4.958462 2.474344 0.000000 41 H 8.241344 8.927956 10.243086 7.481944 5.539742 42 H 11.021025 12.277334 13.995897 11.701361 9.569791 43 H 9.581654 11.131211 13.130728 11.591512 9.252739 44 H 5.567359 6.852384 8.839956 8.125714 5.891519 45 H 4.731669 5.538006 7.293294 6.454053 4.366012 46 H 5.863013 6.821956 8.380394 6.306078 3.987737 47 H 5.514321 6.955344 8.833926 7.512670 5.150660 48 H 6.768030 8.090291 9.880171 8.016137 5.645297 41 42 43 44 45 41 H 0.000000 42 H 4.290687 0.000000 43 H 4.955304 2.523306 0.000000 44 H 4.583555 6.152383 4.659676 0.000000 45 H 4.484401 7.187896 6.130449 1.772079 0.000000 46 H 3.530751 6.528324 6.197311 4.700374 4.353427 47 H 4.861044 6.892447 6.044617 4.821983 4.900549 48 H 3.441985 5.184052 4.687694 4.435722 4.768037 46 47 48 46 H 0.000000 47 H 1.773402 0.000000 48 H 1.771463 1.770576 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2418737 0.0699649 0.0647410 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.1430163010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000636 0.000178 -0.000308 Rot= 1.000000 0.000002 0.000014 0.000018 Ang= 0.00 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 4.00D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2366 56. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3195 2670. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28388121 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000089656 -0.000196319 -0.000125138 2 9 -0.000046216 -0.000091085 -0.000023147 3 9 -0.000041626 -0.000039379 -0.000014634 4 8 0.000227404 0.000475566 0.000349494 5 7 0.000204507 0.000493212 0.000256133 6 7 -0.000017083 -0.000107850 -0.000086555 7 7 -0.000526597 -0.000241722 -0.000014028 8 7 0.000034564 0.000070621 0.000046967 9 7 0.034184691 -0.023972213 0.033107662 10 6 -0.000467932 -0.000171912 -0.000170709 11 6 0.000589716 0.000273973 0.000220437 12 6 0.000041710 0.000021603 -0.000240480 13 6 0.000186780 0.000084153 0.000000571 14 6 -0.000110725 -0.000162373 -0.000036211 15 6 -0.000145412 0.000037678 -0.000050164 16 6 0.000077418 0.000406431 0.000108099 17 6 -0.000030842 -0.000222998 -0.000066722 18 6 -0.000059726 0.000024055 0.000016053 19 6 -0.033333614 0.023357075 -0.032286873 20 6 0.000195366 -0.000038909 0.000134999 21 6 -0.000130232 0.000000431 -0.000293972 22 6 0.000674138 -0.000268377 -0.000233771 23 6 -0.001088783 0.000758392 -0.001064899 24 6 -0.000152619 -0.000094089 0.000741471 25 6 -0.000264822 0.000141453 -0.000054328 26 6 -0.000366618 -0.000676951 -0.000287161 27 6 -0.000059909 -0.000111319 -0.000086278 28 6 -0.000021820 0.000027788 -0.000011640 29 6 0.000114181 0.000042075 0.000032611 30 6 0.000023240 0.000071615 0.000055876 31 6 0.000227728 0.000262993 0.000146359 32 1 -0.000041971 0.000005820 0.000023233 33 1 0.000076847 -0.000111023 -0.000174671 34 1 -0.000222498 -0.000391553 -0.000138599 35 1 0.000085972 0.000148503 0.000034864 36 1 0.000046930 0.000101910 0.000032498 37 1 0.000013316 0.000075125 -0.000008724 38 1 -0.000002046 -0.000007296 0.000023991 39 1 0.000027636 -0.000000433 -0.000005803 40 1 -0.000011789 0.000025241 -0.000010698 41 1 0.000064356 0.000114134 0.000043164 42 1 0.000010588 0.000014782 0.000005594 43 1 -0.000016121 -0.000021237 -0.000006079 44 1 -0.000057325 -0.000077257 0.000125654 45 1 0.000174535 -0.000021015 -0.000025110 46 1 0.000030313 0.000025764 -0.000036877 47 1 0.000029745 -0.000034397 0.000051981 48 1 -0.000035703 -0.000000683 -0.000004440 ------------------------------------------------------------------- Cartesian Forces: Max 0.034184691 RMS 0.006206203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053284722 RMS 0.003307270 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 ITU= -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315259 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29434 -0.00004 0.00000 -0.00004 -0.00004 3.29431 R2 3.23654 0.00006 0.00000 0.00006 0.00006 3.23661 R3 2.57156 -0.00000 0.00000 -0.00000 -0.00000 2.57155 R4 2.54540 -0.00001 0.00000 -0.00001 -0.00001 2.54539 R5 2.66302 -0.00001 0.00000 -0.00001 -0.00001 2.66301 R6 1.83869 0.00008 0.00000 0.00007 0.00007 1.83877 R7 2.56763 -0.00033 0.00000 -0.00031 -0.00031 2.56731 R8 2.55105 -0.00009 0.00000 -0.00008 -0.00008 2.55096 R9 2.73153 -0.00005 0.00000 -0.00005 -0.00005 2.73148 R10 2.50717 -0.00023 0.00000 -0.00021 -0.00021 2.50696 R11 2.56908 -0.00010 0.00000 -0.00009 -0.00009 2.56898 R12 2.50027 -0.00076 0.00000 -0.00071 -0.00071 2.49955 R13 2.46981 0.00005 0.00000 0.00005 0.00005 2.46986 R14 2.60574 0.00001 0.00000 0.00001 0.00001 2.60575 R15 2.16803 0.05328 0.00000 0.05000 0.05000 2.21803 R16 2.04355 -0.00004 0.00000 -0.00003 -0.00003 2.04352 R17 2.04477 -0.00003 0.00000 -0.00003 -0.00003 2.04474 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06398 -0.00000 0.00000 -0.00000 -0.00000 2.06398 R20 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R21 2.95670 -0.00003 0.00000 -0.00002 -0.00002 2.95668 R22 2.87127 -0.00000 0.00000 -0.00000 -0.00000 2.87127 R23 2.88687 0.00000 0.00000 0.00000 0.00000 2.88687 R24 2.83420 0.00001 0.00000 0.00001 0.00001 2.83421 R25 2.06809 0.00001 0.00000 0.00001 0.00001 2.06810 R26 2.06399 0.00000 0.00000 0.00000 0.00000 2.06399 R27 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.59916 -0.00002 0.00000 -0.00002 -0.00002 2.59914 R30 2.04179 -0.00001 0.00000 -0.00001 -0.00001 2.04179 R31 2.76608 0.00010 0.00000 0.00009 0.00009 2.76618 R32 2.69011 0.00133 0.00000 0.00125 0.00125 2.69136 R33 2.65352 -0.00023 0.00000 -0.00022 -0.00022 2.65331 R34 2.65237 -0.00024 0.00000 -0.00023 -0.00023 2.65214 R35 2.61418 0.00024 0.00000 0.00023 0.00023 2.61441 R36 2.05144 0.00002 0.00000 0.00001 0.00001 2.05146 R37 2.65444 -0.00055 0.00000 -0.00051 -0.00051 2.65392 R38 2.04982 0.00003 0.00000 0.00002 0.00002 2.04985 R39 2.65185 -0.00056 0.00000 -0.00052 -0.00052 2.65133 R40 2.61696 0.00023 0.00000 0.00021 0.00021 2.61717 R41 2.05004 0.00002 0.00000 0.00002 0.00002 2.05007 R42 2.04954 0.00001 0.00000 0.00001 0.00001 2.04955 R43 2.63766 0.00003 0.00000 0.00003 0.00003 2.63769 R44 2.63692 -0.00008 0.00000 -0.00008 -0.00008 2.63684 R45 2.62039 -0.00002 0.00000 -0.00001 -0.00001 2.62038 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62068 -0.00006 0.00000 -0.00006 -0.00006 2.62063 R48 2.62806 0.00004 0.00000 0.00004 0.00004 2.62810 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61762 -0.00000 0.00000 -0.00000 -0.00000 2.61762 R51 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 A1 1.55961 -0.00001 0.00000 -0.00001 -0.00001 1.55960 A2 1.85875 -0.00001 0.00000 -0.00001 -0.00001 1.85874 A3 1.91517 0.00016 0.00000 0.00015 0.00015 1.91532 A4 2.12142 -0.00010 0.00000 -0.00010 -0.00010 2.12132 A5 2.24214 -0.00007 0.00000 -0.00007 -0.00007 2.24208 A6 1.77505 -0.00033 0.00000 -0.00031 -0.00031 1.77475 A7 1.77898 -0.00010 0.00000 -0.00009 -0.00009 1.77888 A8 1.95381 0.00003 0.00000 0.00003 0.00003 1.95384 A9 2.02316 0.00022 0.00000 0.00021 0.00021 2.02337 A10 2.11364 -0.00012 0.00000 -0.00011 -0.00011 2.11353 A11 2.14635 -0.00010 0.00000 -0.00010 -0.00010 2.14625 A12 1.93236 0.00004 0.00000 0.00004 0.00004 1.93240 A13 2.13639 0.00000 0.00000 0.00000 0.00000 2.13639 A14 2.21420 -0.00004 0.00000 -0.00004 -0.00004 2.21416 A15 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A16 1.88005 -0.00002 0.00000 -0.00002 -0.00002 1.88003 A17 1.88356 0.00002 0.00000 0.00002 0.00002 1.88358 A18 1.92961 0.00001 0.00000 0.00001 0.00001 1.92962 A19 1.91088 -0.00002 0.00000 -0.00002 -0.00002 1.91086 A20 1.89180 0.00001 0.00000 0.00001 0.00001 1.89181 A21 1.91860 -0.00001 0.00000 -0.00001 -0.00001 1.91859 A22 1.92336 0.00002 0.00000 0.00001 0.00001 1.92337 A23 1.86385 0.00001 0.00000 0.00001 0.00001 1.86386 A24 1.90719 -0.00002 0.00000 -0.00002 -0.00002 1.90717 A25 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A26 1.92935 0.00001 0.00000 0.00001 0.00001 1.92936 A27 1.93734 0.00001 0.00000 0.00000 0.00000 1.93734 A28 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A29 1.88245 -0.00000 0.00000 -0.00000 -0.00000 1.88244 A30 1.92577 -0.00001 0.00000 -0.00001 -0.00001 1.92576 A31 1.90575 -0.00000 0.00000 -0.00000 -0.00000 1.90575 A32 1.88867 0.00001 0.00000 0.00001 0.00001 1.88868 A33 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A34 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A35 1.93104 0.00001 0.00000 0.00001 0.00001 1.93105 A36 1.89447 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A37 1.89038 -0.00001 0.00000 -0.00001 -0.00001 1.89037 A38 1.88888 0.00001 0.00000 0.00001 0.00001 1.88889 A39 1.98747 -0.00001 0.00000 -0.00001 -0.00001 1.98746 A40 2.13999 0.00003 0.00000 0.00003 0.00003 2.14002 A41 2.15556 -0.00002 0.00000 -0.00002 -0.00002 2.15555 A42 1.93181 0.00003 0.00000 0.00003 0.00003 1.93183 A43 2.10253 -0.00001 0.00000 -0.00001 -0.00001 2.10252 A44 2.24857 -0.00002 0.00000 -0.00002 -0.00002 2.24856 A45 1.99206 -0.00004 0.00000 -0.00004 -0.00004 1.99202 A46 2.08788 0.00001 0.00000 0.00001 0.00001 2.08789 A47 2.20323 0.00003 0.00000 0.00003 0.00003 2.20326 A48 2.11617 0.00007 0.00000 0.00006 0.00006 2.11623 A49 2.09635 0.00006 0.00000 0.00006 0.00006 2.09640 A50 2.07067 -0.00013 0.00000 -0.00012 -0.00012 2.07055 A51 2.11135 -0.00003 0.00000 -0.00002 -0.00002 2.11133 A52 2.09654 -0.00002 0.00000 -0.00002 -0.00002 2.09653 A53 2.07525 0.00004 0.00000 0.00004 0.00004 2.07529 A54 2.09249 0.00012 0.00000 0.00011 0.00011 2.09260 A55 2.10082 -0.00006 0.00000 -0.00005 -0.00005 2.10077 A56 2.08986 -0.00006 0.00000 -0.00006 -0.00006 2.08980 A57 2.09632 0.00005 0.00000 0.00004 0.00004 2.09636 A58 2.09847 0.00002 0.00000 0.00002 0.00002 2.09849 A59 2.08840 -0.00007 0.00000 -0.00006 -0.00006 2.08833 A60 2.09306 0.00013 0.00000 0.00012 0.00012 2.09318 A61 2.08960 -0.00007 0.00000 -0.00006 -0.00006 2.08954 A62 2.10052 -0.00006 0.00000 -0.00006 -0.00006 2.10046 A63 2.11040 -0.00002 0.00000 -0.00002 -0.00002 2.11037 A64 2.07938 -0.00001 0.00000 -0.00001 -0.00001 2.07937 A65 2.09339 0.00004 0.00000 0.00003 0.00003 2.09343 A66 2.10457 0.00002 0.00000 0.00002 0.00002 2.10459 A67 2.13621 -0.00003 0.00000 -0.00002 -0.00002 2.13619 A68 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 A69 2.09254 0.00001 0.00000 0.00001 0.00001 2.09255 A70 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A71 2.10131 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06994 0.00001 0.00000 0.00001 0.00001 2.06995 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13844 -0.00000 0.00000 -0.00000 -0.00000 2.13844 A75 2.06236 -0.00001 0.00000 -0.00001 -0.00001 2.06235 A76 2.10017 -0.00000 0.00000 -0.00000 -0.00000 2.10016 A77 2.12065 0.00001 0.00000 0.00001 0.00001 2.12066 A78 2.08030 0.00000 0.00000 0.00000 0.00000 2.08031 A79 2.12045 0.00000 0.00000 0.00000 0.00000 2.12045 A80 2.08242 -0.00000 0.00000 -0.00000 -0.00000 2.08242 A81 2.07901 -0.00002 0.00000 -0.00002 -0.00002 2.07900 A82 2.05341 0.00002 0.00000 0.00002 0.00002 2.05343 A83 2.15047 -0.00000 0.00000 -0.00000 -0.00000 2.15047 A84 3.14068 0.00003 0.00000 0.00003 0.00003 3.14071 A85 3.14222 0.00002 0.00000 0.00001 0.00001 3.14223 D1 -0.00227 0.00002 0.00000 0.00001 0.00001 -0.00226 D2 -3.12547 -0.00014 0.00000 -0.00013 -0.00013 -3.12560 D3 0.00499 -0.00001 0.00000 -0.00001 -0.00001 0.00498 D4 -3.11356 -0.00005 0.00000 -0.00005 -0.00005 -3.11361 D5 1.19306 0.00026 0.00000 0.00025 0.00025 1.19331 D6 -0.91002 0.00029 0.00000 0.00027 0.00027 -0.90975 D7 -3.00626 0.00027 0.00000 0.00025 0.00025 -3.00601 D8 0.00829 0.00001 0.00000 0.00001 0.00001 0.00830 D9 3.05668 -0.00011 0.00000 -0.00010 -0.00010 3.05658 D10 -0.01059 -0.00001 0.00000 -0.00001 -0.00001 -0.01060 D11 -3.13044 -0.00016 0.00000 -0.00015 -0.00015 -3.13060 D12 -3.05072 0.00012 0.00000 0.00011 0.00011 -3.05061 D13 0.11262 -0.00004 0.00000 -0.00004 -0.00004 0.11258 D14 -1.39238 0.00005 0.00000 0.00004 0.00004 -1.39233 D15 2.75826 0.00004 0.00000 0.00004 0.00004 2.75830 D16 0.71908 0.00004 0.00000 0.00003 0.00003 0.71911 D17 1.63710 -0.00008 0.00000 -0.00007 -0.00007 1.63703 D18 -0.49545 -0.00008 0.00000 -0.00007 -0.00007 -0.49552 D19 -2.53463 -0.00009 0.00000 -0.00008 -0.00008 -2.53471 D20 -0.00372 -0.00001 0.00000 -0.00001 -0.00001 -0.00372 D21 3.12938 -0.00003 0.00000 -0.00003 -0.00003 3.12936 D22 -0.00230 0.00001 0.00000 0.00001 0.00001 -0.00229 D23 -3.13522 0.00003 0.00000 0.00003 0.00003 -3.13520 D24 0.00760 -0.00000 0.00000 -0.00000 -0.00000 0.00760 D25 3.12625 0.00017 0.00000 0.00016 0.00016 3.12640 D26 -0.00114 -0.00002 0.00000 -0.00002 -0.00002 -0.00115 D27 3.12187 0.00014 0.00000 0.00013 0.00013 3.12200 D28 0.00516 0.00001 0.00000 0.00001 0.00001 0.00517 D29 3.14066 -0.00002 0.00000 -0.00002 -0.00002 3.14064 D30 1.15696 0.00012 0.00000 0.00011 0.00011 1.15707 D31 -3.01340 0.00012 0.00000 0.00011 0.00011 -3.01329 D32 -0.89148 0.00011 0.00000 0.00010 0.00010 -0.89138 D33 -3.02188 0.00010 0.00000 0.00010 0.00010 -3.02178 D34 -0.90905 0.00010 0.00000 0.00010 0.00010 -0.90895 D35 1.21287 0.00010 0.00000 0.00009 0.00009 1.21296 D36 -0.93881 0.00011 0.00000 0.00010 0.00010 -0.93871 D37 1.17402 0.00011 0.00000 0.00010 0.00010 1.17412 D38 -2.98725 0.00010 0.00000 0.00010 0.00010 -2.98716 D39 -0.97901 -0.00005 0.00000 -0.00005 -0.00005 -0.97906 D40 1.15927 -0.00006 0.00000 -0.00005 -0.00005 1.15921 D41 -3.06604 -0.00005 0.00000 -0.00004 -0.00004 -3.06608 D42 -3.08894 -0.00004 0.00000 -0.00003 -0.00003 -3.08898 D43 -0.95066 -0.00004 0.00000 -0.00004 -0.00004 -0.95071 D44 1.10721 -0.00003 0.00000 -0.00003 -0.00003 1.10718 D45 1.07724 -0.00003 0.00000 -0.00003 -0.00003 1.07721 D46 -3.06767 -0.00004 0.00000 -0.00003 -0.00003 -3.06771 D47 -1.00980 -0.00002 0.00000 -0.00002 -0.00002 -1.00982 D48 -0.00266 -0.00000 0.00000 -0.00000 -0.00000 -0.00266 D49 -3.12342 0.00017 0.00000 0.00016 0.00016 -3.12326 D50 2.07948 -0.00001 0.00000 -0.00001 -0.00001 2.07948 D51 -1.04128 0.00017 0.00000 0.00016 0.00016 -1.04112 D52 -2.09504 -0.00003 0.00000 -0.00003 -0.00003 -2.09507 D53 1.06738 0.00015 0.00000 0.00014 0.00014 1.06752 D54 1.04355 -0.00003 0.00000 -0.00003 -0.00003 1.04352 D55 3.14107 -0.00004 0.00000 -0.00004 -0.00004 3.14103 D56 -1.04797 -0.00002 0.00000 -0.00002 -0.00002 -1.04799 D57 -1.09289 -0.00003 0.00000 -0.00003 -0.00003 -1.09292 D58 1.00462 -0.00004 0.00000 -0.00004 -0.00004 1.00459 D59 3.09878 -0.00002 0.00000 -0.00002 -0.00002 3.09876 D60 3.11660 -0.00004 0.00000 -0.00004 -0.00004 3.11656 D61 -1.06907 -0.00005 0.00000 -0.00004 -0.00004 -1.06912 D62 1.02508 -0.00003 0.00000 -0.00003 -0.00003 1.02505 D63 2.21598 0.00020 0.00000 0.00019 0.00019 2.21617 D64 -0.90544 0.00004 0.00000 0.00003 0.00003 -0.90540 D65 -1.92214 0.00021 0.00000 0.00019 0.00019 -1.92194 D66 1.23963 0.00004 0.00000 0.00004 0.00004 1.23967 D67 0.16195 0.00020 0.00000 0.00019 0.00019 0.16214 D68 -2.95947 0.00003 0.00000 0.00003 0.00003 -2.95944 D69 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00679 D70 3.14136 0.00004 0.00000 0.00004 0.00004 3.14140 D71 3.10930 0.00005 0.00000 0.00005 0.00005 3.10935 D72 -0.02573 0.00009 0.00000 0.00008 0.00008 -0.02565 D73 3.00633 0.00004 0.00000 0.00003 0.00003 3.00637 D74 -0.13396 -0.00001 0.00000 -0.00001 -0.00001 -0.13397 D75 -0.14215 -0.00000 0.00000 -0.00000 -0.00000 -0.14215 D76 3.00074 -0.00004 0.00000 -0.00004 -0.00004 3.00070 D77 3.13910 -0.00005 0.00000 -0.00005 -0.00005 3.13905 D78 -0.01259 -0.00007 0.00000 -0.00006 -0.00006 -0.01265 D79 -0.00378 -0.00001 0.00000 -0.00001 -0.00001 -0.00379 D80 3.12772 -0.00003 0.00000 -0.00002 -0.00002 3.12770 D81 -3.14094 0.00006 0.00000 0.00005 0.00005 -3.14089 D82 -0.00508 0.00004 0.00000 0.00004 0.00004 -0.00504 D83 0.00192 0.00002 0.00000 0.00001 0.00001 0.00193 D84 3.13778 0.00000 0.00000 0.00000 0.00000 3.13778 D85 0.00322 -0.00001 0.00000 -0.00001 -0.00001 0.00321 D86 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D87 -3.12840 0.00001 0.00000 0.00001 0.00001 -3.12839 D88 0.00754 0.00002 0.00000 0.00002 0.00002 0.00756 D89 3.13949 0.00002 0.00000 0.00002 0.00002 3.13952 D90 -0.00076 0.00002 0.00000 0.00002 0.00002 -0.00074 D91 0.00351 0.00001 0.00000 0.00001 0.00001 0.00352 D92 -3.13674 0.00001 0.00000 0.00001 0.00001 -3.13674 D93 -3.14132 -0.00002 0.00000 -0.00002 -0.00002 -3.14134 D94 0.00218 -0.00001 0.00000 -0.00001 -0.00001 0.00216 D95 -0.00107 -0.00001 0.00000 -0.00001 -0.00001 -0.00108 D96 -3.14075 -0.00001 0.00000 -0.00001 -0.00001 -3.14076 D97 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D98 -3.13535 0.00001 0.00000 0.00001 0.00001 -3.13534 D99 3.14014 -0.00001 0.00000 -0.00001 -0.00001 3.14013 D100 0.00432 0.00001 0.00000 0.00001 0.00001 0.00433 D101 -3.12745 0.00016 0.00000 0.00015 0.00015 -3.12730 D102 0.01332 0.00007 0.00000 0.00007 0.00007 0.01339 D103 -0.00560 -0.00001 0.00000 -0.00001 -0.00001 -0.00561 D104 3.13517 -0.00010 0.00000 -0.00009 -0.00009 3.13508 D105 0.01398 -0.00019 0.00000 -0.00018 -0.00018 0.01380 D106 3.12882 -0.00018 0.00000 -0.00017 -0.00017 3.12865 D107 -3.10749 -0.00002 0.00000 -0.00002 -0.00002 -3.10751 D108 0.00736 -0.00001 0.00000 -0.00001 -0.00001 0.00735 D109 3.14134 0.00001 0.00000 0.00001 0.00001 3.14135 D110 -0.00102 0.00003 0.00000 0.00003 0.00003 -0.00099 D111 0.00057 0.00010 0.00000 0.00009 0.00009 0.00066 D112 3.14140 0.00012 0.00000 0.00011 0.00011 3.14151 D113 -3.13616 -0.00002 0.00000 -0.00001 -0.00001 -3.13618 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00620 -0.00004 0.00000 -0.00004 -0.00004 0.00617 D116 -3.14092 -0.00002 0.00000 -0.00002 -0.00002 -3.14094 D117 -0.00450 0.00002 0.00000 0.00002 0.00002 -0.00448 D118 3.13094 0.00003 0.00000 0.00003 0.00003 3.13097 D119 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D120 -0.00506 0.00001 0.00000 0.00001 0.00001 -0.00505 D121 3.11292 0.00002 0.00000 0.00001 0.00001 3.11293 D122 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D123 -0.02266 0.00000 0.00000 0.00000 0.00000 -0.02265 D124 -3.13787 -0.00001 0.00000 -0.00001 -0.00001 -3.13787 Item Value Threshold Converged? Maximum Force 0.053285 0.000002 NO RMS Force 0.003307 0.000001 NO Maximum Displacement 0.031448 0.000006 NO RMS Displacement 0.003153 0.000004 NO Predicted change in Energy=-6.830766D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.867375 8.172046 6.740207 2 9 0 -1.876549 10.880367 2.960531 3 9 0 2.397213 9.432461 -0.056528 4 8 0 1.177854 8.345491 4.446300 5 7 0 1.090207 11.264551 4.973025 6 7 0 2.344062 11.021285 5.436018 7 7 0 2.301720 12.917251 4.175535 8 7 0 -0.467706 7.288072 6.512963 9 7 0 3.549852 3.954805 12.086460 10 6 0 3.020804 12.043350 4.928737 11 6 0 1.090828 12.387148 4.223335 12 6 0 0.007962 10.332578 5.195423 13 6 0 0.037034 9.137733 4.208092 14 6 0 -1.261384 8.284300 4.391809 15 6 0 -1.239393 7.052609 3.488362 16 6 0 -1.412414 7.875498 5.826893 17 6 0 -2.131637 7.452516 8.109307 18 6 0 -0.852855 7.041277 7.813781 19 6 0 2.797095 4.482774 11.356902 20 6 0 0.079381 6.385875 8.732524 21 6 0 -0.211952 6.262177 10.100454 22 6 0 0.672048 5.638948 10.963102 23 6 0 1.882588 5.122977 10.472496 24 6 0 2.186101 5.243171 9.107979 25 6 0 1.292356 5.867185 8.253636 26 6 0 0.144675 9.643971 2.779547 27 6 0 1.238345 9.298360 1.984119 28 6 0 1.330561 9.782250 0.687920 29 6 0 0.367474 10.610046 0.130814 30 6 0 -0.724280 10.967173 0.914817 31 6 0 -0.813023 10.483813 2.209894 32 1 0 4.078421 12.162889 5.119912 33 1 0 0.193279 12.776044 3.760780 34 1 0 1.045117 7.923417 5.312918 35 1 0 -2.116497 8.912255 4.123208 36 1 0 -2.678127 7.353115 9.036063 37 1 0 -1.137366 6.666154 10.499084 38 1 0 0.438044 5.550789 12.018617 39 1 0 3.120535 4.844318 8.727657 40 1 0 1.524123 5.955070 7.197764 41 1 0 2.010564 8.653883 2.384421 42 1 0 0.475102 10.967337 -0.886659 43 1 0 -1.503553 11.619213 0.537134 44 1 0 -0.930116 10.884206 5.102471 45 1 0 0.089388 9.960968 6.219842 46 1 0 -0.377358 6.424674 3.724019 47 1 0 -2.147392 6.460024 3.620688 48 1 0 -1.173112 7.346597 2.437587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.754229 0.000000 3 F 8.689082 5.428086 0.000000 4 O 4.653598 4.238217 4.789968 0.000000 5 N 5.324376 3.605464 5.510102 2.967496 0.000000 6 N 6.080966 4.895043 5.717976 3.082118 1.358563 7 N 7.470880 4.804484 5.482996 4.715652 2.198902 8 N 2.567385 5.244921 7.480934 2.845540 4.539922 9 N 9.356727 12.676427 13.371067 9.125598 10.492054 10 C 7.275925 5.404668 5.662021 4.159732 2.082234 11 C 6.306275 3.559549 5.362280 4.048738 1.349911 12 C 3.914310 2.974256 5.839668 2.424531 1.445438 13 C 3.972374 2.873149 4.883062 1.409205 2.493522 14 C 2.847241 3.027631 5.872930 2.440614 3.840532 15 C 3.804992 3.916160 5.608462 2.903838 5.037035 16 C 1.743272 4.178599 7.179974 2.972611 4.298591 17 C 1.712738 6.190730 9.545236 5.016748 5.894757 18 C 2.547448 6.272208 8.844346 4.143028 5.448066 19 C 8.186014 11.544314 12.446915 8.080777 9.468889 20 C 3.980340 7.572452 9.586525 4.839262 6.241561 21 C 4.689364 8.664703 10.955489 6.183949 7.280789 22 C 6.064400 9.899947 11.781306 7.074597 8.228200 23 C 6.766754 10.183726 11.388452 6.869956 8.281967 24 C 6.302561 9.277619 10.078834 5.689657 7.386193 25 C 4.990613 7.949271 9.109924 4.544328 6.319401 26 C 5.189011 2.376295 3.627945 2.351929 2.886460 27 C 6.383251 3.627491 2.350574 2.640824 3.580700 28 C 7.539602 4.081197 1.346961 4.026538 4.540607 29 C 7.751914 3.621603 2.354070 4.940480 4.939406 30 C 6.807405 2.349511 3.611451 4.791941 4.455317 31 C 5.485286 1.360808 4.067877 3.679337 3.444812 32 H 8.172899 6.462930 6.089108 4.841443 3.123782 33 H 6.280238 2.918592 5.532514 4.590111 2.135094 34 H 4.172118 4.776339 5.739018 0.973033 3.358681 35 H 2.821420 2.298447 6.173685 3.358326 4.066748 36 H 2.444876 7.070793 10.618755 6.076128 6.782916 37 H 4.403385 8.668089 11.470250 6.694521 7.526265 38 H 6.757100 10.761537 12.834128 8.105410 9.094656 39 H 7.132938 9.729567 9.936607 5.861932 7.709662 40 H 4.940607 7.333299 8.091927 3.661226 5.773070 41 H 6.557387 4.516500 2.591122 2.244962 3.789923 42 H 8.783785 4.509844 2.596049 5.984010 5.899371 43 H 7.226416 2.560834 4.511130 5.760970 5.150777 44 H 3.713618 2.341721 6.308245 3.364398 2.059885 45 H 3.494778 3.915777 6.708069 2.634383 2.062891 46 H 4.283793 4.762739 5.571136 2.574862 5.209431 47 H 3.630536 4.477565 6.558257 3.910739 5.949314 48 H 4.697279 3.640855 4.828940 3.249578 5.186658 6 7 8 9 10 6 N 0.000000 7 N 2.277125 0.000000 8 N 4.796116 6.694844 0.000000 9 N 9.778417 12.019401 7.636446 0.000000 10 C 1.326625 1.359448 6.106730 10.813762 0.000000 11 C 2.215125 1.322707 5.802758 11.788976 2.083410 12 C 2.447359 3.603059 3.351297 10.035306 3.474922 13 C 3.221482 4.406202 2.998072 10.063365 4.226680 14 C 4.645503 5.848651 2.474205 10.054858 5.723276 15 C 5.690773 6.885181 3.130360 10.317971 6.717996 16 C 4.915269 6.476190 1.306995 8.898207 6.150699 17 C 6.317790 8.061796 2.311715 7.767306 7.598648 18 C 5.631562 7.597055 1.378903 6.867745 6.953377 19 C 8.832567 11.088635 6.480152 1.173733 9.926413 20 C 6.122316 8.268241 2.457583 5.403994 7.424809 21 C 7.137176 9.258143 3.740049 4.839354 8.403531 22 C 7.893911 10.084670 4.880818 3.518526 9.107501 23 C 7.769756 10.028863 5.088164 2.597937 8.939819 24 C 6.847981 9.123260 4.237737 3.520093 8.025287 25 C 5.967394 8.206896 2.854238 4.841903 7.224091 26 C 3.713641 4.161248 4.456867 11.427181 4.318351 27 C 4.013313 4.362275 5.240448 11.659929 4.402603 28 C 5.010671 4.789033 6.586790 12.992731 5.094509 29 C 5.676373 5.042249 7.243264 14.048389 5.666974 30 C 5.464330 4.857135 6.703794 13.865320 5.594226 31 C 4.545760 4.414407 5.371071 12.617811 4.952019 32 H 2.100283 2.148855 6.809678 10.778906 1.081384 33 H 3.242139 2.153482 6.174888 12.585618 3.145769 34 H 3.361427 5.273620 2.032832 8.240415 4.585279 35 H 5.105689 5.963503 3.326772 10.958886 6.069967 36 H 7.185970 8.909725 3.355030 7.722769 8.446671 37 H 7.531410 9.533666 4.089546 5.642799 8.788253 38 H 8.768686 10.920256 5.843866 3.497873 9.954417 39 H 7.042210 9.304005 4.873630 3.501014 8.140504 40 H 5.426102 7.629580 2.492635 5.657206 6.667511 41 H 3.876603 4.633483 5.005208 10.889458 4.356905 42 H 6.593342 5.724029 8.317468 15.064245 6.438729 43 H 6.257852 5.422450 7.452670 14.753541 6.319484 44 H 3.293977 3.929026 3.890436 10.810310 4.121113 45 H 2.611935 4.220570 2.746024 9.081080 3.820533 46 H 5.609447 7.038102 2.920929 9.563140 6.675955 47 H 6.653847 7.861185 3.445615 10.507331 7.719765 48 H 5.904611 6.791694 4.136389 11.265495 6.771577 11 12 13 14 15 11 C 0.000000 12 C 2.517700 0.000000 13 C 3.416052 1.550266 0.000000 14 C 4.732298 2.540173 1.564605 0.000000 15 C 5.867489 3.902326 2.548533 1.527666 0.000000 16 C 5.403018 2.907484 2.512897 1.499798 2.485117 17 C 7.059438 4.622052 4.771014 3.907557 4.723257 18 C 6.726629 4.292955 4.264742 3.663590 4.342670 19 C 10.783240 8.942220 8.966162 8.912652 9.209300 20 C 7.574371 5.300250 5.295753 4.923766 5.448388 21 C 8.587959 6.377763 6.561307 6.146456 6.737966 22 C 9.546624 7.465741 7.633799 7.342883 7.843709 23 C 9.614941 7.648638 7.665970 7.540111 7.889764 24 C 8.723289 6.778971 6.617778 6.586036 6.825552 25 C 7.667715 5.562559 5.351517 5.222809 5.524746 26 C 3.241103 2.515815 1.519409 2.534777 3.022122 27 C 3.817913 3.591090 2.532786 3.615790 3.666788 28 C 4.397968 4.729663 3.805288 4.762439 4.679538 29 C 4.519962 5.084930 4.347539 5.120386 5.148836 30 C 4.032026 4.388904 3.843450 4.424451 4.712992 31 C 3.361737 3.100044 2.554862 3.130437 3.686385 32 H 3.127276 4.463674 5.129893 6.639813 7.553547 33 H 1.082031 2.839554 3.669033 4.763402 5.906307 34 H 4.595016 2.625558 1.926508 2.509707 3.050623 35 H 4.729888 2.771333 2.166966 1.094391 2.151888 36 H 7.918893 5.553628 5.819473 4.944022 5.739098 37 H 8.779502 6.548531 6.860357 6.319223 7.022106 38 H 10.388858 8.343048 8.604143 8.278185 8.822387 39 H 9.016813 7.230891 6.954700 7.059339 7.164896 40 H 7.099761 5.046850 4.612908 4.588872 4.754080 41 H 4.262017 3.837989 2.730330 3.856402 3.787477 42 H 5.339196 6.132932 5.431007 6.170599 6.115995 43 H 4.572593 5.063572 4.691171 5.102824 5.443657 44 H 2.667571 1.092210 2.187570 2.715564 4.169189 45 H 3.297768 1.092775 2.174303 2.824447 4.205377 46 H 6.160843 4.193473 2.786886 2.164637 1.092218 47 H 6.780859 4.703404 3.505265 2.169705 1.092304 48 H 5.807020 4.232810 2.794156 2.169346 1.093138 16 17 18 19 20 16 C 0.000000 17 C 2.430147 0.000000 18 C 2.226377 1.375405 0.000000 19 C 7.733793 6.607468 5.694013 0.000000 20 C 3.589864 2.532730 1.463798 4.230263 0.000000 21 C 4.723055 3.011107 2.499326 3.714741 1.404069 22 C 5.977272 4.392473 3.769626 2.451049 2.425826 23 C 6.325744 5.208206 4.269811 1.424204 2.806059 24 C 5.535700 4.951910 3.760769 2.451362 2.425903 25 C 4.151889 3.775955 2.484732 3.716328 1.403453 26 C 3.852056 6.196000 5.754354 10.355883 6.786559 27 C 4.880365 7.230619 6.591851 10.652166 7.440883 28 C 6.129327 8.514192 7.940914 12.002597 8.821364 29 C 6.564379 8.937109 8.558814 13.018125 9.587285 30 C 5.844696 8.129831 7.938822 12.786112 9.096741 31 C 4.499472 6.762439 6.576943 11.520120 7.754623 32 H 7.002201 8.347990 7.602981 9.976273 7.900455 33 H 5.555395 7.256368 7.099913 11.543797 8.097250 34 H 2.511160 4.258322 3.261101 7.171973 3.871742 35 H 2.114980 4.245004 4.326393 9.802551 5.696514 36 H 3.489081 1.080466 2.218747 6.603273 2.937948 37 H 4.833998 2.705175 2.726264 4.580718 2.163276 38 H 6.867745 5.050003 4.644203 2.672760 3.409460 39 H 6.176578 5.896640 4.631374 2.673622 3.409551 40 H 3.767039 4.054360 2.685022 4.592009 2.151362 41 H 4.916631 7.167666 6.346464 9.925835 7.012256 42 H 7.628496 10.003822 9.637171 14.047989 10.661851 43 H 6.481146 8.665660 8.621513 13.656197 9.851798 44 H 3.132047 4.718179 4.703751 9.694758 5.867823 45 H 2.599808 3.846475 3.457320 7.983212 4.369778 46 H 2.756503 4.833706 4.163226 8.491704 5.029438 47 H 2.722333 4.597063 4.426704 9.391830 5.576279 48 H 3.438662 5.753121 5.394372 10.174390 6.489835 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.413149 1.404395 0.000000 24 C 2.788196 2.427030 1.403023 0.000000 25 C 2.414477 2.788921 2.413620 1.384946 0.000000 26 C 8.072137 9.126275 9.090720 7.973926 6.748846 27 C 8.786163 9.712575 9.481636 8.251798 7.147218 28 C 10.166910 11.098646 10.851335 9.603779 8.518758 29 C 10.891898 11.922376 11.804825 10.616037 9.451475 30 C 10.333218 11.458959 11.502157 10.409727 9.161602 31 C 8.969082 10.114187 10.211536 9.167477 7.891304 32 H 8.833545 9.397236 9.112201 8.207804 7.564276 33 H 9.098689 10.150901 10.318446 9.450293 8.314207 34 H 5.221154 6.105944 5.930014 4.784145 3.596809 35 H 6.810116 8.079274 8.406234 7.538067 6.160613 36 H 2.899155 4.227946 5.276076 5.302617 4.311023 37 H 1.085585 2.131770 3.391493 3.873691 3.403518 38 H 2.146606 1.084732 2.158755 3.409127 3.873634 39 H 3.873030 3.409360 2.157458 1.084848 2.147834 40 H 3.396157 3.873465 3.397756 2.143347 1.084576 41 H 8.378365 9.191040 8.826133 7.541219 6.536756 42 H 11.971935 12.994127 12.851768 11.644156 10.498782 43 H 11.037353 12.214647 12.344166 11.301629 10.022341 44 H 6.845345 8.026621 8.363027 7.587896 6.327694 45 H 5.369452 6.443436 6.686314 5.915670 4.726786 46 H 6.380650 7.356830 7.234896 6.079005 4.859647 47 H 6.765534 7.907873 8.060751 7.097200 5.800649 48 H 7.798675 8.888480 8.879276 7.759049 6.487959 26 27 28 29 30 26 C 0.000000 27 C 1.395803 0.000000 28 C 2.408391 1.386645 0.000000 29 C 2.828203 2.431805 1.386777 0.000000 30 C 2.446051 2.789308 2.382834 1.390730 0.000000 31 C 1.395358 2.379996 2.720946 2.394177 1.385185 32 H 5.224616 5.109282 5.732428 6.408865 6.494498 33 H 3.282538 4.042644 4.438319 4.230667 3.494772 34 H 3.192032 3.606759 4.992729 5.876341 5.633694 35 H 2.730152 3.997467 4.943713 4.999182 4.056443 36 H 7.236036 8.297749 9.574014 9.959254 9.101294 37 H 8.372710 9.223727 10.585823 11.194635 10.513210 38 H 10.109432 10.741319 12.127924 12.919789 12.408972 39 H 8.201977 8.297978 9.603361 10.711148 10.644831 40 H 5.918742 6.200109 7.553995 8.540986 8.345773 41 H 2.148939 1.082550 2.147960 3.406621 3.871746 42 H 3.911719 3.407255 2.148381 1.083739 2.164216 43 H 3.412719 3.872741 3.380735 2.164314 1.084004 44 H 2.844176 4.115975 5.080672 5.145511 4.193531 45 H 3.455310 4.438524 5.672266 6.129837 5.460567 46 H 3.395352 3.727709 4.838201 5.566259 5.352221 47 H 4.012307 4.711446 5.633335 5.977161 5.446226 48 H 2.670474 3.135305 3.906676 4.283073 3.953334 31 32 33 34 35 31 C 0.000000 32 H 5.934116 0.000000 33 H 2.944862 4.161434 0.000000 34 H 4.431373 5.216446 5.165534 0.000000 35 H 2.798144 7.066616 4.516114 3.519803 0.000000 36 H 7.737988 9.171756 8.092078 5.296187 5.184832 37 H 9.131833 9.292687 9.192720 5.765437 6.830480 38 H 11.050382 10.225672 10.975249 7.138929 8.953358 39 H 9.474070 8.215525 9.805660 5.044666 8.073138 40 H 7.130961 7.027015 7.753044 2.767035 5.608204 41 H 3.369235 4.906330 4.710530 3.168874 4.485840 42 H 3.388466 7.105783 4.994951 6.930015 6.003208 43 H 2.136373 7.242642 3.822223 6.554596 4.534672 44 H 2.922504 5.169215 2.577053 3.565404 2.501009 45 H 4.143355 4.687290 3.739308 2.426426 3.218944 46 H 4.354191 7.397946 6.377058 2.606582 3.061374 47 H 4.467858 8.575028 6.737245 3.898369 2.503380 48 H 3.166012 7.613813 5.752978 3.677063 2.486479 36 37 38 39 40 36 H 0.000000 37 H 2.233001 0.000000 38 H 4.674883 2.456611 0.000000 39 H 6.325635 4.958503 4.304100 0.000000 40 H 4.795078 4.299753 4.958189 2.474444 0.000000 41 H 8.241368 8.927949 10.243034 7.482076 5.539719 42 H 11.021154 12.277433 13.995946 11.701484 9.569804 43 H 9.581806 11.131367 13.130880 11.591637 9.252747 44 H 5.567520 6.852616 8.840264 8.125884 5.891513 45 H 4.731927 5.538289 7.293630 6.454231 4.366007 46 H 5.862879 6.821835 8.380270 6.306281 3.987865 47 H 5.514125 6.955212 8.833822 7.512835 5.150774 48 H 6.767939 8.090242 9.880126 8.016345 5.645415 41 42 43 44 45 41 H 0.000000 42 H 4.290650 0.000000 43 H 4.955266 2.523331 0.000000 44 H 4.583638 6.152335 4.659546 0.000000 45 H 4.484399 7.187760 6.130285 1.772082 0.000000 46 H 3.530731 6.528462 6.197401 4.700329 4.353431 47 H 4.861066 6.892714 6.044837 4.821911 4.900550 48 H 3.442036 5.184301 4.687874 4.435689 4.768049 46 47 48 46 H 0.000000 47 H 1.773400 0.000000 48 H 1.771460 1.770582 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417434 0.0699135 0.0646884 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.3129601518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000475 -0.000272 0.000351 Rot= 1.000000 0.000000 -0.000015 -0.000014 Ang= 0.00 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= 39879948. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2601. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1111 595. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2601. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2644 30. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28490925 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 -0.000086015 -0.000220744 -0.000058879 2 9 -0.000050617 -0.000086148 -0.000023395 3 9 -0.000038906 -0.000040430 -0.000014248 4 8 0.000218829 0.000450082 0.000381290 5 7 -0.000020067 0.000368991 0.000280947 6 7 0.000002842 -0.000094256 -0.000088913 7 7 -0.000232162 -0.000111457 -0.000026671 8 7 0.000037251 0.000066541 0.000021479 9 7 -0.006693054 0.004697967 -0.006487872 10 6 -0.000186560 -0.000109865 -0.000139748 11 6 0.000252181 0.000197168 0.000179144 12 6 0.000021157 0.000024836 -0.000243879 13 6 0.000190682 0.000088540 0.000004712 14 6 -0.000114568 -0.000158334 -0.000040456 15 6 -0.000147209 0.000028768 -0.000045792 16 6 0.000139860 0.000369482 0.000124973 17 6 -0.000086886 -0.000195844 -0.000065123 18 6 0.000020888 -0.000005983 0.000024350 19 6 0.006512411 -0.004590889 0.006310422 20 6 0.000026529 0.000070305 -0.000013500 21 6 -0.000023766 -0.000115002 0.000003755 22 6 -0.000086349 0.000064054 0.000036460 23 6 0.000199985 -0.000147411 0.000199411 24 6 0.000011974 -0.000003673 -0.000120648 25 6 0.000016916 -0.000013660 0.000024671 26 6 -0.000336712 -0.000690179 -0.000280353 27 6 -0.000064086 -0.000113041 -0.000068235 28 6 -0.000007042 0.000016833 -0.000006295 29 6 0.000081612 0.000060056 0.000032722 30 6 0.000030974 0.000070553 0.000042604 31 6 0.000210057 0.000274543 0.000128592 32 1 -0.000022464 0.000012516 0.000023465 33 1 0.000052902 -0.000116253 -0.000171055 34 1 -0.000207587 -0.000368311 -0.000174551 35 1 0.000088007 0.000145888 0.000038414 36 1 0.000040442 0.000103643 0.000036344 37 1 0.000037372 0.000056237 0.000015304 38 1 0.000003536 -0.000003345 -0.000006120 39 1 0.000000837 0.000010356 0.000002692 40 1 0.000012361 0.000010193 0.000005309 41 1 0.000064452 0.000110889 0.000042894 42 1 0.000008910 0.000015459 0.000006375 43 1 -0.000015396 -0.000020645 -0.000006749 44 1 -0.000061125 -0.000081514 0.000126187 45 1 0.000174703 -0.000019780 -0.000023062 46 1 0.000030041 0.000026058 -0.000037377 47 1 0.000029933 -0.000035408 0.000049673 48 1 -0.000037070 0.000002215 0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.006693054 RMS 0.001221975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010439470 RMS 0.000650866 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 Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 ITU= 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329830 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00002 0.00002 3.29432 R2 3.23661 -0.00001 0.00000 -0.00005 -0.00005 3.23656 R3 2.57155 0.00000 0.00000 0.00000 0.00000 2.57155 R4 2.54539 -0.00001 0.00000 -0.00005 -0.00005 2.54533 R5 2.66301 -0.00000 0.00000 -0.00001 -0.00001 2.66301 R6 1.83877 0.00003 0.00000 0.00016 0.00016 1.83892 R7 2.56731 -0.00015 0.00000 -0.00071 -0.00071 2.56660 R8 2.55096 -0.00002 0.00000 -0.00012 -0.00012 2.55084 R9 2.73148 -0.00003 0.00000 -0.00014 -0.00014 2.73135 R10 2.50696 -0.00009 0.00000 -0.00041 -0.00041 2.50655 R11 2.56898 -0.00004 0.00000 -0.00018 -0.00018 2.56880 R12 2.49955 -0.00034 0.00000 -0.00162 -0.00162 2.49793 R13 2.46986 0.00000 0.00000 0.00001 0.00001 2.46987 R14 2.60575 -0.00000 0.00000 -0.00002 -0.00002 2.60573 R15 2.21803 -0.01044 0.00000 -0.05000 -0.05000 2.16803 R16 2.04352 -0.00002 0.00000 -0.00008 -0.00008 2.04344 R17 2.04474 -0.00001 0.00000 -0.00006 -0.00006 2.04468 R18 2.92958 0.00001 0.00000 0.00003 0.00003 2.92961 R19 2.06398 0.00000 0.00000 0.00000 0.00000 2.06398 R20 2.06505 -0.00000 0.00000 -0.00001 -0.00001 2.06504 R21 2.95668 -0.00001 0.00000 -0.00004 -0.00004 2.95663 R22 2.87127 -0.00000 0.00000 -0.00001 -0.00001 2.87125 R23 2.88687 0.00000 0.00000 0.00001 0.00001 2.88688 R24 2.83421 0.00000 0.00000 0.00001 0.00001 2.83422 R25 2.06810 0.00001 0.00000 0.00003 0.00003 2.06812 R26 2.06399 0.00000 0.00000 0.00001 0.00001 2.06400 R27 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R28 2.06573 -0.00000 0.00000 -0.00001 -0.00001 2.06572 R29 2.59914 0.00001 0.00000 0.00004 0.00004 2.59917 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.76618 -0.00004 0.00000 -0.00017 -0.00017 2.76601 R32 2.69136 -0.00028 0.00000 -0.00132 -0.00132 2.69003 R33 2.65331 0.00001 0.00000 0.00006 0.00006 2.65337 R34 2.65214 0.00001 0.00000 0.00003 0.00003 2.65218 R35 2.61441 -0.00005 0.00000 -0.00023 -0.00023 2.61418 R36 2.05146 -0.00000 0.00000 -0.00002 -0.00002 2.05144 R37 2.65392 0.00007 0.00000 0.00033 0.00033 2.65425 R38 2.04985 -0.00001 0.00000 -0.00003 -0.00003 2.04982 R39 2.65133 0.00008 0.00000 0.00037 0.00037 2.65170 R40 2.61717 -0.00005 0.00000 -0.00022 -0.00022 2.61695 R41 2.05007 -0.00001 0.00000 -0.00003 -0.00003 2.05004 R42 2.04955 -0.00000 0.00000 -0.00001 -0.00001 2.04954 R43 2.63769 0.00002 0.00000 0.00007 0.00007 2.63776 R44 2.63684 -0.00005 0.00000 -0.00022 -0.00022 2.63663 R45 2.62038 -0.00001 0.00000 -0.00004 -0.00004 2.62034 R46 2.04572 -0.00000 0.00000 -0.00001 -0.00001 2.04571 R47 2.62063 -0.00003 0.00000 -0.00014 -0.00014 2.62049 R48 2.62810 0.00002 0.00000 0.00009 0.00009 2.62819 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61762 -0.00000 0.00000 -0.00001 -0.00001 2.61761 R51 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.85874 0.00000 0.00000 0.00000 0.00000 1.85874 A3 1.91532 0.00007 0.00000 0.00034 0.00034 1.91567 A4 2.12132 -0.00004 0.00000 -0.00020 -0.00020 2.12112 A5 2.24208 -0.00004 0.00000 -0.00020 -0.00020 2.24188 A6 1.77475 -0.00015 0.00000 -0.00071 -0.00071 1.77403 A7 1.77888 -0.00005 0.00000 -0.00023 -0.00023 1.77865 A8 1.95384 -0.00001 0.00000 -0.00003 -0.00003 1.95381 A9 2.02337 0.00010 0.00000 0.00049 0.00049 2.02386 A10 2.11353 -0.00005 0.00000 -0.00026 -0.00026 2.11326 A11 2.14625 -0.00005 0.00000 -0.00023 -0.00023 2.14602 A12 1.93240 0.00002 0.00000 0.00011 0.00011 1.93251 A13 2.13639 -0.00001 0.00000 -0.00003 -0.00003 2.13637 A14 2.21416 -0.00001 0.00000 -0.00006 -0.00006 2.21410 A15 1.96591 0.00000 0.00000 0.00001 0.00001 1.96592 A16 1.88003 -0.00001 0.00000 -0.00006 -0.00006 1.87997 A17 1.88358 0.00001 0.00000 0.00007 0.00007 1.88365 A18 1.92962 0.00001 0.00000 0.00004 0.00004 1.92965 A19 1.91086 -0.00002 0.00000 -0.00008 -0.00008 1.91078 A20 1.89181 0.00001 0.00000 0.00003 0.00003 1.89184 A21 1.91859 -0.00001 0.00000 -0.00006 -0.00006 1.91854 A22 1.92337 0.00002 0.00000 0.00009 0.00009 1.92347 A23 1.86386 0.00001 0.00000 0.00003 0.00003 1.86389 A24 1.90717 -0.00001 0.00000 -0.00007 -0.00007 1.90710 A25 1.92125 0.00000 0.00000 0.00002 0.00002 1.92127 A26 1.92936 -0.00000 0.00000 -0.00002 -0.00002 1.92934 A27 1.93734 0.00000 0.00000 0.00002 0.00002 1.93736 A28 1.92261 0.00002 0.00000 0.00008 0.00008 1.92269 A29 1.88244 -0.00001 0.00000 -0.00005 -0.00005 1.88240 A30 1.92576 -0.00002 0.00000 -0.00009 -0.00009 1.92568 A31 1.90575 -0.00000 0.00000 -0.00000 -0.00000 1.90575 A32 1.88868 0.00001 0.00000 0.00004 0.00004 1.88872 A33 1.92548 -0.00000 0.00000 -0.00001 -0.00001 1.92547 A34 1.93242 0.00000 0.00000 0.00002 0.00002 1.93244 A35 1.93105 -0.00000 0.00000 -0.00001 -0.00001 1.93104 A36 1.89446 -0.00000 0.00000 -0.00002 -0.00002 1.89444 A37 1.89037 -0.00001 0.00000 -0.00002 -0.00002 1.89034 A38 1.88889 0.00001 0.00000 0.00004 0.00004 1.88893 A39 1.98746 0.00000 0.00000 0.00001 0.00001 1.98748 A40 2.14002 0.00001 0.00000 0.00003 0.00003 2.14006 A41 2.15555 -0.00001 0.00000 -0.00004 -0.00004 2.15551 A42 1.93183 -0.00000 0.00000 -0.00001 -0.00001 1.93183 A43 2.10252 -0.00000 0.00000 -0.00000 -0.00000 2.10252 A44 2.24856 0.00000 0.00000 0.00001 0.00001 2.24857 A45 1.99202 0.00001 0.00000 0.00003 0.00003 1.99205 A46 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A47 2.20326 -0.00001 0.00000 -0.00003 -0.00003 2.20323 A48 2.11623 -0.00001 0.00000 -0.00006 -0.00006 2.11617 A49 2.09640 -0.00001 0.00000 -0.00005 -0.00005 2.09635 A50 2.07055 0.00002 0.00000 0.00011 0.00011 2.07066 A51 2.11133 0.00001 0.00000 0.00003 0.00003 2.11136 A52 2.09653 0.00000 0.00000 0.00001 0.00001 2.09653 A53 2.07529 -0.00001 0.00000 -0.00004 -0.00004 2.07525 A54 2.09260 -0.00002 0.00000 -0.00011 -0.00011 2.09250 A55 2.10077 0.00001 0.00000 0.00006 0.00006 2.10083 A56 2.08980 0.00001 0.00000 0.00005 0.00005 2.08985 A57 2.09636 -0.00001 0.00000 -0.00004 -0.00004 2.09632 A58 2.09849 -0.00000 0.00000 -0.00001 -0.00001 2.09848 A59 2.08833 0.00001 0.00000 0.00005 0.00005 2.08838 A60 2.09318 -0.00002 0.00000 -0.00011 -0.00011 2.09307 A61 2.08954 0.00001 0.00000 0.00005 0.00005 2.08960 A62 2.10046 0.00001 0.00000 0.00006 0.00006 2.10052 A63 2.11037 0.00001 0.00000 0.00002 0.00002 2.11040 A64 2.07937 0.00000 0.00000 0.00002 0.00002 2.07939 A65 2.09343 -0.00001 0.00000 -0.00004 -0.00004 2.09338 A66 2.10459 0.00001 0.00000 0.00007 0.00007 2.10466 A67 2.13619 -0.00002 0.00000 -0.00009 -0.00009 2.13610 A68 2.04223 0.00000 0.00000 0.00001 0.00001 2.04223 A69 2.09255 0.00000 0.00000 0.00001 0.00001 2.09256 A70 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A71 2.10130 -0.00000 0.00000 -0.00001 -0.00001 2.10129 A72 2.06995 0.00000 0.00000 0.00001 0.00001 2.06996 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13844 -0.00000 0.00000 -0.00001 -0.00001 2.13843 A75 2.06235 -0.00000 0.00000 -0.00001 -0.00001 2.06234 A76 2.10016 -0.00000 0.00000 -0.00000 -0.00000 2.10016 A77 2.12066 0.00000 0.00000 0.00002 0.00002 2.12067 A78 2.08031 0.00000 0.00000 0.00000 0.00000 2.08031 A79 2.12045 0.00000 0.00000 0.00001 0.00001 2.12045 A80 2.08242 -0.00000 0.00000 -0.00001 -0.00001 2.08241 A81 2.07900 -0.00001 0.00000 -0.00006 -0.00006 2.07894 A82 2.05343 0.00001 0.00000 0.00006 0.00006 2.05348 A83 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A84 3.14071 -0.00001 0.00000 -0.00003 -0.00003 3.14068 A85 3.14223 -0.00000 0.00000 -0.00001 -0.00001 3.14222 D1 -0.00226 0.00002 0.00000 0.00009 0.00009 -0.00217 D2 -3.12560 -0.00013 0.00000 -0.00064 -0.00064 -3.12624 D3 0.00498 -0.00001 0.00000 -0.00006 -0.00006 0.00492 D4 -3.11361 -0.00005 0.00000 -0.00026 -0.00026 -3.11387 D5 1.19331 0.00026 0.00000 0.00126 0.00126 1.19457 D6 -0.90975 0.00028 0.00000 0.00132 0.00132 -0.90843 D7 -3.00601 0.00027 0.00000 0.00127 0.00127 -3.00474 D8 0.00830 0.00001 0.00000 0.00003 0.00003 0.00833 D9 3.05658 -0.00010 0.00000 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-3.06771 -0.00004 0.00000 -0.00017 -0.00017 -3.06788 D47 -1.00982 -0.00002 0.00000 -0.00011 -0.00011 -1.00993 D48 -0.00266 -0.00000 0.00000 -0.00000 -0.00000 -0.00266 D49 -3.12326 0.00017 0.00000 0.00083 0.00083 -3.12243 D50 2.07948 -0.00001 0.00000 -0.00004 -0.00004 2.07944 D51 -1.04112 0.00017 0.00000 0.00079 0.00079 -1.04033 D52 -2.09507 -0.00003 0.00000 -0.00012 -0.00012 -2.09520 D53 1.06752 0.00015 0.00000 0.00071 0.00071 1.06822 D54 1.04352 -0.00003 0.00000 -0.00014 -0.00014 1.04339 D55 3.14103 -0.00003 0.00000 -0.00016 -0.00016 3.14087 D56 -1.04799 -0.00002 0.00000 -0.00009 -0.00009 -1.04808 D57 -1.09292 -0.00004 0.00000 -0.00019 -0.00019 -1.09311 D58 1.00459 -0.00004 0.00000 -0.00021 -0.00021 1.00438 D59 3.09876 -0.00003 0.00000 -0.00015 -0.00015 3.09861 D60 3.11656 -0.00004 0.00000 -0.00018 -0.00018 3.11638 D61 -1.06912 -0.00004 0.00000 -0.00020 -0.00020 -1.06932 D62 1.02505 -0.00003 0.00000 -0.00014 -0.00014 1.02491 D63 2.21617 0.00020 0.00000 0.00097 0.00097 2.21714 D64 -0.90540 0.00004 0.00000 0.00017 0.00017 -0.90523 D65 -1.92194 0.00021 0.00000 0.00099 0.00099 -1.92095 D66 1.23967 0.00004 0.00000 0.00019 0.00019 1.23986 D67 0.16214 0.00020 0.00000 0.00096 0.00096 0.16310 D68 -2.95944 0.00003 0.00000 0.00016 0.00016 -2.95928 D69 -0.00679 0.00000 0.00000 0.00002 0.00002 -0.00678 D70 3.14140 0.00004 0.00000 0.00018 0.00018 3.14157 D71 3.10935 0.00005 0.00000 0.00024 0.00024 3.10959 D72 -0.02565 0.00008 0.00000 0.00040 0.00040 -0.02525 D73 3.00637 0.00004 0.00000 0.00017 0.00017 3.00654 D74 -0.13397 -0.00000 0.00000 -0.00001 -0.00001 -0.13398 D75 -0.14215 0.00000 0.00000 0.00000 0.00000 -0.14215 D76 3.00070 -0.00004 0.00000 -0.00018 -0.00018 3.00052 D77 3.13905 -0.00004 0.00000 -0.00021 -0.00021 3.13883 D78 -0.01265 -0.00006 0.00000 -0.00031 -0.00031 -0.01296 D79 -0.00379 -0.00001 0.00000 -0.00003 -0.00003 -0.00382 D80 3.12770 -0.00003 0.00000 -0.00012 -0.00012 3.12758 D81 -3.14089 0.00005 0.00000 0.00025 0.00025 -3.14064 D82 -0.00504 0.00004 0.00000 0.00019 0.00019 -0.00485 D83 0.00193 0.00001 0.00000 0.00006 0.00006 0.00200 D84 3.13778 0.00000 0.00000 0.00001 0.00001 3.13779 D85 0.00321 -0.00001 0.00000 -0.00004 -0.00004 0.00317 D86 3.13917 0.00000 0.00000 0.00001 0.00001 3.13918 D87 -3.12839 0.00001 0.00000 0.00005 0.00005 -3.12835 D88 0.00756 0.00002 0.00000 0.00010 0.00010 0.00766 D89 3.13952 0.00002 0.00000 0.00008 0.00008 3.13960 D90 -0.00074 0.00002 0.00000 0.00009 0.00009 -0.00066 D91 0.00352 0.00001 0.00000 0.00003 0.00003 0.00356 D92 -3.13674 0.00001 0.00000 0.00004 0.00004 -3.13670 D93 -3.14134 -0.00001 0.00000 -0.00005 -0.00005 -3.14139 D94 0.00216 -0.00001 0.00000 -0.00004 -0.00004 0.00212 D95 -0.00108 -0.00001 0.00000 -0.00005 -0.00005 -0.00113 D96 -3.14076 -0.00001 0.00000 -0.00004 -0.00004 -3.14081 D97 0.00046 -0.00000 0.00000 -0.00002 -0.00002 0.00044 D98 -3.13534 0.00001 0.00000 0.00004 0.00004 -3.13531 D99 3.14013 -0.00001 0.00000 -0.00003 -0.00003 3.14010 D100 0.00433 0.00001 0.00000 0.00003 0.00003 0.00436 D101 -3.12730 0.00016 0.00000 0.00075 0.00075 -3.12655 D102 0.01339 0.00007 0.00000 0.00034 0.00034 0.01373 D103 -0.00561 -0.00001 0.00000 -0.00004 -0.00004 -0.00565 D104 3.13508 -0.00009 0.00000 -0.00045 -0.00045 3.13463 D105 0.01380 -0.00019 0.00000 -0.00090 -0.00090 0.01290 D106 3.12865 -0.00018 0.00000 -0.00085 -0.00085 3.12780 D107 -3.10751 -0.00002 0.00000 -0.00010 -0.00010 -3.10761 D108 0.00735 -0.00001 0.00000 -0.00005 -0.00005 0.00730 D109 3.14135 0.00001 0.00000 0.00005 0.00005 3.14140 D110 -0.00099 0.00003 0.00000 0.00016 0.00016 -0.00083 D111 0.00066 0.00010 0.00000 0.00046 0.00046 0.00113 D112 3.14151 0.00012 0.00000 0.00057 0.00057 -3.14110 D113 -3.13618 -0.00002 0.00000 -0.00007 -0.00007 -3.13625 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00009 D115 0.00617 -0.00004 0.00000 -0.00018 -0.00018 0.00598 D116 -3.14094 -0.00002 0.00000 -0.00010 -0.00010 -3.14104 D117 -0.00448 0.00002 0.00000 0.00009 0.00009 -0.00439 D118 3.13097 0.00003 0.00000 0.00014 0.00014 3.13111 D119 -3.14050 0.00000 0.00000 0.00001 0.00001 -3.14048 D120 -0.00505 0.00001 0.00000 0.00006 0.00006 -0.00498 D121 3.11293 0.00002 0.00000 0.00007 0.00007 3.11300 D122 -0.00229 0.00000 0.00000 0.00002 0.00002 -0.00227 D123 -0.02265 0.00000 0.00000 0.00002 0.00002 -0.02263 D124 -3.13787 -0.00001 0.00000 -0.00003 -0.00003 -3.13790 Item Value Threshold Converged? Maximum Force 0.010439 0.000002 NO RMS Force 0.000651 0.000001 NO Maximum Displacement 0.032178 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-1.077095D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.866965 8.171109 6.741213 2 9 0 -1.875735 10.880268 2.961513 3 9 0 2.397490 9.431989 -0.056080 4 8 0 1.178433 8.345473 4.447090 5 7 0 1.090321 11.264964 4.972554 6 7 0 2.344137 11.021984 5.434702 7 7 0 2.299883 12.917202 4.173007 8 7 0 -0.466820 7.288342 6.514013 9 7 0 3.532824 3.965466 12.069680 10 6 0 3.019650 12.043932 4.926116 11 6 0 1.090008 12.387047 4.222209 12 6 0 0.008582 10.332708 5.195764 13 6 0 0.037555 9.137584 4.208743 14 6 0 -1.260868 8.284291 4.392883 15 6 0 -1.239194 7.052435 3.489643 16 6 0 -1.411689 7.875631 5.828035 17 6 0 -2.131107 7.451472 8.110163 18 6 0 -0.852073 7.040925 7.814674 19 6 0 2.797138 4.481811 11.356663 20 6 0 0.080180 6.385504 8.733242 21 6 0 -0.211484 6.261042 10.101065 22 6 0 0.672319 5.637613 10.963576 23 6 0 1.883190 5.122064 10.472844 24 6 0 2.187060 5.243101 9.108281 25 6 0 1.293379 5.867383 8.254253 26 6 0 0.144997 9.643408 2.780045 27 6 0 1.238589 9.297672 1.984495 28 6 0 1.330999 9.781939 0.688474 29 6 0 0.368349 10.610351 0.131714 30 6 0 -0.723342 10.967577 0.915850 31 6 0 -0.812306 10.483735 2.210726 32 1 0 4.077332 12.164027 5.116349 33 1 0 0.192102 12.775017 3.759649 34 1 0 1.045259 7.922704 5.313396 35 1 0 -2.115971 8.912304 4.124331 36 1 0 -2.677627 7.351679 9.036860 37 1 0 -1.137034 6.664695 10.499682 38 1 0 0.438090 5.548845 12.018976 39 1 0 3.121639 4.844667 8.727919 40 1 0 1.525310 5.955909 7.198477 41 1 0 2.010768 8.653114 2.384724 42 1 0 0.476163 10.968007 -0.885611 43 1 0 -1.502389 11.620011 0.538387 44 1 0 -0.929710 10.884031 5.103147 45 1 0 0.090649 9.961333 6.220211 46 1 0 -0.377080 6.424540 3.725127 47 1 0 -2.147137 6.459859 3.622382 48 1 0 -1.173223 7.346244 2.438802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.754810 0.000000 3 F 8.689505 5.428060 0.000000 4 O 4.653885 4.237932 4.790110 0.000000 5 N 5.325430 3.604131 5.509596 2.967710 0.000000 6 N 6.081944 4.893267 5.716609 3.081875 1.358188 7 N 7.471104 4.801312 5.481005 4.715238 2.198228 8 N 2.567410 5.244734 7.481018 2.845445 4.540298 9 N 9.329377 12.650127 13.349379 9.101181 10.469847 10 C 7.276371 5.401720 5.659648 4.159104 2.081168 11 C 6.306913 3.557439 5.361495 4.048791 1.349848 12 C 3.915315 2.973609 5.839525 2.424493 1.445366 13 C 3.972873 2.872840 4.883102 1.409202 2.493485 14 C 2.847282 3.027537 5.873165 2.440670 3.840379 15 C 3.804441 3.916173 5.608913 2.904061 5.036969 16 C 1.743281 4.178533 7.180175 2.972624 4.298776 17 C 1.712713 6.191159 9.545583 5.017011 5.896177 18 C 2.547434 6.272289 8.844525 4.143118 5.449132 19 C 8.185070 11.543594 12.446473 8.080242 9.470019 20 C 3.980230 7.572409 9.586615 4.839291 6.242779 21 C 4.689193 8.664882 10.955786 6.184186 7.282551 22 C 6.064114 9.900052 11.781610 7.074833 8.230076 23 C 6.766514 10.183641 11.388512 6.869991 8.283542 24 C 6.302333 9.277215 10.078521 5.689354 7.387145 25 C 4.990481 7.948925 9.109726 4.544077 6.320179 26 C 5.189454 2.376155 3.627951 2.351948 2.886204 27 C 6.383658 3.627422 2.350540 2.640961 3.580602 28 C 7.540114 4.081198 1.346933 4.026649 4.539893 29 C 7.752589 3.621675 2.353978 4.940483 4.937964 30 C 6.808099 2.349547 3.611408 4.791850 4.453612 31 C 5.485907 1.360808 4.067846 3.679202 3.443544 32 H 8.173545 6.459904 6.086043 4.840752 3.122696 33 H 6.280413 2.915998 5.531669 4.589802 2.134993 34 H 4.172034 4.776060 5.739141 0.973116 3.359897 35 H 2.821602 2.298422 6.173916 3.358357 4.066300 36 H 2.444854 7.071338 10.619137 6.076415 6.784528 37 H 4.403184 8.668376 11.470610 6.694795 7.528130 38 H 6.756806 10.761761 12.834525 8.105720 9.096784 39 H 7.132713 9.729012 9.936124 5.861501 7.710333 40 H 4.940474 7.332687 8.091504 3.660666 5.773215 41 H 6.557713 4.516393 2.591086 2.245167 3.790230 42 H 8.784508 4.509931 2.595952 5.984025 5.897750 43 H 7.227174 2.560887 4.511085 5.760847 5.148789 44 H 3.714319 2.341277 6.308432 3.364365 2.059778 45 H 3.496258 3.915383 6.707724 2.634053 2.062874 46 H 4.283317 4.762625 5.571402 2.575041 5.209515 47 H 3.629550 4.477770 6.558832 3.910894 5.949212 48 H 4.696797 3.640890 4.829572 3.249918 5.186511 6 7 8 9 10 6 N 0.000000 7 N 2.277209 0.000000 8 N 4.796506 6.694701 0.000000 9 N 9.758604 12.000465 7.609473 0.000000 10 C 1.326407 1.359352 6.106761 10.796086 0.000000 11 C 2.215034 1.321847 5.802834 11.767463 2.082482 12 C 2.446837 3.602180 3.351411 10.010633 3.473835 13 C 3.220909 4.405100 2.998060 10.038029 4.225443 14 C 4.645041 5.847320 2.474191 10.028208 5.722069 15 C 5.690416 6.883861 3.130340 10.291674 6.716863 16 C 4.915331 6.475517 1.307001 8.871061 6.150200 17 C 6.319371 8.062820 2.311743 7.740164 7.599943 18 C 5.632837 7.597841 1.378895 6.840384 6.954429 19 C 8.834518 11.090897 6.479298 1.147274 9.929105 20 C 6.123954 8.269577 2.457499 5.376723 7.426473 21 C 7.139517 9.260307 3.739984 4.812999 8.406077 22 C 7.896510 10.087279 4.880692 3.493141 9.110533 23 C 7.772027 10.031239 5.087991 2.570777 8.942595 24 C 6.849478 9.124773 4.237489 3.494755 8.027143 25 C 5.968573 8.207896 2.854095 4.815588 7.225390 26 C 3.712667 4.159520 4.456812 11.402355 4.316454 27 C 4.012408 4.360840 5.240455 11.636447 4.400825 28 C 5.009076 4.786499 6.586888 12.969627 5.091735 29 C 5.674052 5.038297 7.243410 14.024387 5.663113 30 C 5.461906 4.852834 6.703880 13.840247 5.590239 31 C 4.543882 4.411125 5.371050 12.592337 4.948883 32 H 2.099900 2.148602 6.809926 10.763908 1.081343 33 H 3.241941 2.152632 6.174488 12.562851 3.144863 34 H 3.362638 5.274426 2.032309 8.215539 4.586145 35 H 5.104937 5.961655 3.326790 10.932002 6.068324 36 H 7.187823 8.911101 3.355061 7.696372 8.448338 37 H 7.533827 9.535883 4.089460 5.617678 8.790840 38 H 8.771597 10.923286 5.843742 3.476642 9.957874 39 H 7.043368 9.305284 4.873393 3.479861 8.142084 40 H 5.426462 7.629746 2.492479 5.632104 6.667886 41 H 3.876215 4.632924 5.005205 10.866879 4.355934 42 H 6.590796 5.719696 8.317667 15.040555 6.434525 43 H 6.255182 5.417604 7.452776 14.728073 6.315118 44 H 3.293483 3.928003 3.890218 10.784866 4.119970 45 H 2.611554 4.220062 2.746265 9.056228 3.819810 46 H 5.609292 7.037143 2.920975 9.537607 6.675157 47 H 6.653497 7.859799 3.445487 10.480495 7.718632 48 H 5.904092 6.790104 4.136388 11.239677 6.770170 11 12 13 14 15 11 C 0.000000 12 C 2.517460 0.000000 13 C 3.415677 1.550281 0.000000 14 C 4.731634 2.540105 1.564583 0.000000 15 C 5.866849 3.902305 2.548537 1.527672 0.000000 16 C 5.402782 2.907605 2.512955 1.499804 2.485052 17 C 7.060572 4.623149 4.771493 3.907566 4.722705 18 C 6.727444 4.293629 4.264992 3.663567 4.342336 19 C 10.784596 8.942356 8.965729 8.911819 9.208154 20 C 7.575467 5.300877 5.295928 4.923670 5.448016 21 C 8.589690 6.378782 6.561705 6.146388 6.737461 22 C 9.548579 7.466734 7.634166 7.342760 7.843168 23 C 9.616630 7.649349 7.666142 7.539941 7.889278 24 C 8.724288 6.779208 6.617616 6.585744 6.825101 25 C 7.668426 5.562750 5.351398 5.222624 5.524471 26 C 3.240438 2.515839 1.519401 2.534739 3.022028 27 C 3.817548 3.591165 2.532862 3.615876 3.666875 28 C 4.396811 4.729461 3.805323 4.762706 4.680025 29 C 4.517697 5.084400 4.347486 5.120787 5.149626 30 C 4.029286 4.388216 3.843304 4.424784 4.713688 31 C 3.359681 3.099535 2.554694 3.130586 3.686690 32 H 3.126232 4.462597 5.128636 6.638685 7.552483 33 H 1.081998 2.839187 3.668309 4.762218 5.905036 34 H 4.595982 2.626149 1.926566 2.509245 3.049946 35 H 4.728818 2.771144 2.166922 1.094404 2.151901 36 H 7.920283 5.554842 5.819999 4.944037 5.738489 37 H 8.781328 6.549680 6.860813 6.319132 7.021498 38 H 10.391130 8.344222 8.604604 8.278069 8.821767 39 H 9.017564 7.230895 6.954399 7.059031 7.164540 40 H 7.099803 5.046553 4.612481 4.588629 4.753978 41 H 4.262206 3.838194 2.730444 3.856467 3.787516 42 H 5.336694 6.132321 5.430954 6.171069 6.116943 43 H 4.569399 5.062741 4.690990 5.103185 5.444441 44 H 2.667278 1.092212 2.187610 2.715288 4.168969 45 H 3.297700 1.092770 2.174255 2.824570 4.205493 46 H 6.160433 4.193482 2.786829 2.164638 1.092221 47 H 6.780152 4.703362 3.505269 2.169722 1.092303 48 H 5.806243 4.232786 2.794204 2.169342 1.093134 16 17 18 19 20 16 C 0.000000 17 C 2.430139 0.000000 18 C 2.226350 1.375424 0.000000 19 C 7.732915 6.606532 5.693110 0.000000 20 C 3.589760 2.532649 1.463708 4.229450 0.000000 21 C 4.722941 3.010941 2.499231 3.714028 1.404100 22 C 5.977089 4.392181 3.769435 2.450563 2.425770 23 C 6.325552 5.207974 4.269609 1.423503 2.805947 24 C 5.535451 4.951738 3.760575 2.450914 2.425836 25 C 4.151745 3.775872 2.484632 3.715650 1.403471 26 C 3.852084 6.196401 5.754524 10.355401 6.786656 27 C 4.880469 7.230983 6.592022 10.651720 7.440983 28 C 6.129555 8.514618 7.941139 12.002132 8.821486 29 C 6.564702 8.937642 8.559095 13.017584 9.587422 30 C 5.844957 8.130371 7.939077 12.785521 9.096849 31 C 4.499600 6.762929 6.577139 11.519521 7.754692 32 H 7.001871 8.349600 7.604352 9.979823 7.902561 33 H 5.554670 7.257024 7.100235 11.544614 8.097841 34 H 2.510710 4.258318 3.260950 7.171465 3.871655 35 H 2.115021 4.245128 4.326445 9.801763 5.696478 36 H 3.489080 1.080468 2.218773 6.602325 2.937887 37 H 4.833848 2.704996 2.726174 4.580078 2.163301 38 H 6.867558 5.049711 4.644026 2.672514 3.409420 39 H 6.176336 5.896474 4.631194 2.673437 3.409498 40 H 3.766883 4.054290 2.684942 4.591408 2.151385 41 H 4.916715 7.167965 6.346603 9.925414 7.012339 42 H 7.628880 10.004389 9.637486 14.047453 10.662010 43 H 6.481434 8.666244 8.621791 13.655583 9.851916 44 H 3.131811 4.718894 4.704027 9.694550 5.868068 45 H 2.600187 3.848053 3.458296 7.983319 4.370582 46 H 2.756502 4.833191 4.162925 8.490595 5.029098 47 H 2.722168 4.596055 4.426074 9.390295 5.575604 48 H 3.438607 5.752647 5.394104 10.173348 6.489531 21 22 23 24 25 21 C 0.000000 22 C 1.383365 0.000000 23 C 2.413121 1.404570 0.000000 24 C 2.788340 2.427386 1.403218 0.000000 25 C 2.414601 2.789076 2.413613 1.384831 0.000000 26 C 8.072472 9.126590 9.090821 7.973663 6.748637 27 C 8.786498 9.712909 9.481735 8.251513 7.147010 28 C 10.167243 11.098965 10.851417 9.603491 8.518578 29 C 10.892229 11.922657 11.804872 10.615735 9.451299 30 C 10.333520 11.459197 11.502182 10.409419 9.161403 31 C 8.969368 10.114415 10.211553 9.167154 7.891061 32 H 8.836661 9.400971 9.115676 8.210230 7.566014 33 H 9.099907 10.152325 10.319616 9.450793 8.314426 34 H 5.221331 6.106166 5.930061 4.783841 3.596463 35 H 6.810111 8.079198 8.406119 7.537830 6.160476 36 H 2.898945 4.227576 5.275821 5.302489 4.310975 37 H 1.085575 2.131631 3.391487 3.873826 3.403611 38 H 2.146521 1.084717 2.158930 3.409475 3.873774 39 H 3.873159 3.409707 2.157654 1.084833 2.147753 40 H 3.396260 3.873613 3.397772 2.143212 1.084570 41 H 8.378683 9.191376 8.826227 7.540921 6.536536 42 H 11.972277 12.994414 12.851820 11.643865 10.498633 43 H 11.037653 12.214868 12.344185 11.301332 10.022157 44 H 6.845952 8.027206 8.363392 7.587849 6.327587 45 H 5.370704 6.444564 6.687048 5.915877 4.726977 46 H 6.380183 7.356333 7.234428 6.078565 4.859407 47 H 6.764585 7.906867 8.059904 7.096537 5.800207 48 H 7.798261 8.888038 8.878878 7.758651 6.487729 26 27 28 29 30 26 C 0.000000 27 C 1.395843 0.000000 28 C 2.408415 1.386623 0.000000 29 C 2.828166 2.431715 1.386702 0.000000 30 C 2.445948 2.789222 2.382804 1.390780 0.000000 31 C 1.395243 2.379937 2.720943 2.394216 1.385180 32 H 5.222557 5.107148 5.729115 6.404455 6.490159 33 H 3.281588 4.042058 4.437084 4.228328 3.491715 34 H 3.192046 3.606867 4.992825 5.876349 5.633614 35 H 2.730126 3.997559 4.943984 4.999619 4.056835 36 H 7.236502 8.298162 9.574487 9.959846 9.101910 37 H 8.373120 9.224130 10.586227 11.195050 10.513600 38 H 10.109856 10.741755 12.128340 12.920166 12.409311 39 H 8.201556 8.297524 9.602901 10.710670 10.644357 40 H 5.918231 6.199613 7.553569 8.540581 8.345338 41 H 2.148968 1.082543 2.147928 3.406519 3.871652 42 H 3.911683 3.407171 2.148312 1.083739 2.164271 43 H 3.412605 3.872654 3.380699 2.164361 1.084003 44 H 2.844459 4.116315 5.080822 5.145387 4.193212 45 H 3.455253 4.438412 5.671928 6.129286 5.459978 46 H 3.395122 3.727610 4.838484 5.566803 5.352675 47 H 4.012280 4.711581 5.633956 5.978212 5.447204 48 H 2.670415 3.135492 3.907351 4.284098 3.954217 31 32 33 34 35 31 C 0.000000 32 H 5.930817 0.000000 33 H 2.942443 4.160404 0.000000 34 H 4.431252 5.217386 5.165942 0.000000 35 H 2.798360 7.065041 4.514504 3.519454 0.000000 36 H 7.738560 9.173799 8.093015 5.296239 5.184974 37 H 9.132213 9.295835 9.194057 5.765636 6.830459 38 H 11.050719 10.229906 10.977001 7.139234 8.953296 39 H 9.473585 8.217653 9.805935 5.044267 8.072871 40 H 7.130450 7.027717 7.752627 2.766272 5.607992 41 H 3.369154 4.904994 4.710419 3.169041 4.485909 42 H 3.388506 7.100873 4.992436 6.930037 6.003714 43 H 2.136365 7.237885 3.818621 6.554487 4.535102 44 H 2.922348 5.168078 2.576679 3.565693 2.500601 45 H 4.142971 4.686579 3.739182 2.426851 3.219060 46 H 4.354297 7.397229 6.376027 2.605790 3.061385 47 H 4.468347 8.574000 6.735881 3.897542 2.503479 48 H 3.166407 7.612400 5.751550 3.676583 2.486428 36 37 38 39 40 36 H 0.000000 37 H 2.232761 0.000000 38 H 4.674497 2.456500 0.000000 39 H 6.325508 4.958624 4.304458 0.000000 40 H 4.795051 4.299816 4.958322 2.474331 0.000000 41 H 8.241705 8.928327 10.243466 7.481605 5.539206 42 H 11.021780 12.277858 13.996325 11.701016 9.569446 43 H 9.582478 11.131758 13.131201 11.591176 9.252341 44 H 5.568377 6.853348 8.841028 8.125658 5.891004 45 H 4.733620 5.539756 7.294959 6.454128 4.365624 46 H 5.862304 6.821276 8.379694 6.305946 3.987839 47 H 5.513015 6.954101 8.832674 7.512346 5.150659 48 H 6.767395 8.089722 9.879610 8.016029 5.645318 41 42 43 44 45 41 H 0.000000 42 H 4.290551 0.000000 43 H 4.955170 2.523401 0.000000 44 H 4.584018 6.152134 4.659041 0.000000 45 H 4.484334 7.187122 6.129609 1.772100 0.000000 46 H 3.530587 6.529167 6.197948 4.700150 4.353518 47 H 4.861105 6.893990 6.045982 4.821627 4.900685 48 H 3.442185 5.185495 4.688818 4.435536 4.768136 46 47 48 46 H 0.000000 47 H 1.773388 0.000000 48 H 1.771444 1.770606 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2419666 0.0699556 0.0647357 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.3047479853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000662 0.000143 -0.000272 Rot= 1.000000 0.000003 0.000014 0.000019 Ang= 0.00 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 3.33D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2954 935. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2353 103. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28388652 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000074847 -0.000187758 -0.000122636 2 9 -0.000054905 -0.000061618 -0.000034523 3 9 -0.000012330 -0.000046880 -0.000027944 4 8 0.000215746 0.000400302 0.000418061 5 7 -0.000513427 0.000117310 0.000314041 6 7 0.000056230 -0.000020421 -0.000115369 7 7 0.000452443 0.000174682 -0.000043387 8 7 0.000005994 0.000087222 0.000027172 9 7 0.034174759 -0.023990928 0.033100711 10 6 0.000430750 0.000020539 -0.000060446 11 6 -0.000514780 -0.000022630 0.000091333 12 6 -0.000041310 0.000019025 -0.000244460 13 6 0.000165841 0.000065065 0.000011730 14 6 -0.000114140 -0.000156256 -0.000036976 15 6 -0.000140353 0.000035550 -0.000047537 16 6 0.000085846 0.000365709 0.000105869 17 6 -0.000020861 -0.000216454 -0.000066657 18 6 -0.000086609 0.000045662 0.000000486 19 6 -0.033298071 0.023359644 -0.032256715 20 6 0.000152759 -0.000022678 0.000114558 21 6 -0.000148613 0.000009447 -0.000222345 22 6 0.000604553 -0.000243690 -0.000198384 23 6 -0.001058037 0.000741794 -0.001047490 24 6 -0.000125359 -0.000093121 0.000674374 25 6 -0.000193863 0.000110961 -0.000092059 26 6 -0.000228577 -0.000702959 -0.000242198 27 6 -0.000079137 -0.000104789 -0.000022766 28 6 0.000012555 -0.000006816 0.000019134 29 6 -0.000002498 0.000103334 0.000029008 30 6 0.000046224 0.000065795 0.000008887 31 6 0.000154422 0.000292891 0.000080278 32 1 0.000023395 0.000026925 0.000022809 33 1 -0.000004810 -0.000122212 -0.000150946 34 1 -0.000204267 -0.000330347 -0.000215008 35 1 0.000094125 0.000138389 0.000041312 36 1 0.000044344 0.000095506 0.000030659 37 1 0.000010318 0.000069495 -0.000005995 38 1 -0.000005733 -0.000005051 0.000025594 39 1 0.000028599 -0.000000669 -0.000009604 40 1 -0.000007963 0.000023420 -0.000010801 41 1 0.000060703 0.000095946 0.000046097 42 1 0.000004706 0.000017427 0.000006860 43 1 -0.000013584 -0.000017313 -0.000009126 44 1 -0.000068368 -0.000094642 0.000130723 45 1 0.000169972 -0.000023965 -0.000023496 46 1 0.000030217 0.000024737 -0.000035971 47 1 0.000027501 -0.000035014 0.000048453 48 1 -0.000039559 -0.000000570 -0.000005311 ------------------------------------------------------------------- Cartesian Forces: Max 0.034174759 RMS 0.006203153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053282444 RMS 0.003306816 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= -1 1 -1 -1 1 0 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 -0.99971. Iteration 1 RMS(Cart)= 0.02218116 RMS(Int)= 0.00008884 Iteration 2 RMS(Cart)= 0.00016588 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29432 -0.00005 -0.00017 0.00000 -0.00017 3.29415 R2 3.23656 0.00006 0.00034 0.00000 0.00034 3.23690 R3 2.57155 0.00000 0.00046 0.00000 0.00046 2.57202 R4 2.54533 0.00002 -0.00030 0.00000 -0.00030 2.54503 R5 2.66301 0.00000 -0.00113 0.00000 -0.00113 2.66188 R6 1.83892 -0.00002 0.00048 0.00000 0.00048 1.83941 R7 2.56660 0.00027 0.00071 0.00000 0.00071 2.56731 R8 2.55084 0.00008 0.00026 0.00000 0.00026 2.55111 R9 2.73135 0.00005 0.00004 0.00000 0.00004 2.73138 R10 2.50655 0.00020 0.00004 0.00000 0.00004 2.50659 R11 2.56880 0.00008 0.00033 0.00000 0.00033 2.56914 R12 2.49793 0.00063 0.00101 0.00000 0.00101 2.49894 R13 2.46987 0.00002 0.00022 0.00000 0.00022 2.47009 R14 2.60573 0.00001 -0.00012 0.00000 -0.00012 2.60562 R15 2.16803 0.05328 0.04119 0.00000 0.04119 2.20922 R16 2.04344 0.00003 0.00005 0.00000 0.00005 2.04350 R17 2.04468 0.00002 0.00003 0.00000 0.00003 2.04471 R18 2.92961 0.00001 0.00083 0.00000 0.00083 2.93044 R19 2.06398 -0.00000 0.00006 0.00000 0.00006 2.06404 R20 2.06504 -0.00000 -0.00002 0.00000 -0.00002 2.06501 R21 2.95663 -0.00002 0.00238 0.00000 0.00238 2.95901 R22 2.87125 0.00001 -0.00032 0.00000 -0.00032 2.87094 R23 2.88688 0.00000 -0.00031 0.00000 -0.00031 2.88657 R24 2.83422 -0.00000 0.00050 0.00000 0.00050 2.83472 R25 2.06812 -0.00000 0.00014 0.00000 0.00014 2.06826 R26 2.06400 0.00000 0.00022 0.00000 0.00022 2.06422 R27 2.06415 0.00000 -0.00004 0.00000 -0.00004 2.06412 R28 2.06572 0.00000 -0.00011 0.00000 -0.00011 2.06561 R29 2.59917 -0.00003 -0.00019 0.00000 -0.00019 2.59898 R30 2.04179 -0.00001 -0.00001 0.00000 -0.00001 2.04178 R31 2.76601 0.00014 0.00027 0.00000 0.00027 2.76628 R32 2.69003 0.00137 0.00107 0.00000 0.00107 2.69110 R33 2.65337 -0.00015 -0.00008 0.00000 -0.00008 2.65329 R34 2.65218 -0.00015 0.00016 0.00000 0.00016 2.65234 R35 2.61418 0.00025 0.00019 0.00000 0.00019 2.61437 R36 2.05144 0.00002 -0.00001 0.00000 -0.00001 2.05143 R37 2.65425 -0.00046 -0.00025 0.00000 -0.00025 2.65401 R38 2.04982 0.00003 0.00002 0.00000 0.00002 2.04984 R39 2.65170 -0.00048 -0.00031 0.00000 -0.00031 2.65139 R40 2.61695 0.00023 0.00008 0.00000 0.00008 2.61703 R41 2.05004 0.00003 0.00005 0.00000 0.00005 2.05009 R42 2.04954 0.00001 -0.00002 0.00000 -0.00002 2.04952 R43 2.63776 -0.00002 -0.00028 0.00000 -0.00028 2.63748 R44 2.63663 0.00006 -0.00022 0.00000 -0.00022 2.63641 R45 2.62034 0.00001 0.00012 0.00000 0.00012 2.62046 R46 2.04571 0.00000 0.00001 0.00000 0.00001 2.04572 R47 2.62049 0.00004 0.00031 0.00000 0.00031 2.62080 R48 2.62819 -0.00003 -0.00010 0.00000 -0.00010 2.62809 R49 2.04797 0.00000 0.00005 0.00000 0.00005 2.04802 R50 2.61761 0.00001 -0.00005 0.00000 -0.00005 2.61756 R51 2.04847 0.00000 -0.00002 0.00000 -0.00002 2.04845 A1 1.55960 -0.00001 0.00032 0.00000 0.00032 1.55992 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2.09985 A77 2.12067 -0.00000 0.00010 0.00000 0.00010 2.12077 A78 2.08031 -0.00000 -0.00039 0.00000 -0.00039 2.07991 A79 2.12045 -0.00000 0.00023 0.00000 0.00023 2.12068 A80 2.08241 0.00000 0.00017 0.00000 0.00017 2.08258 A81 2.07894 0.00001 -0.00074 0.00000 -0.00074 2.07819 A82 2.05348 -0.00002 0.00040 0.00000 0.00040 2.05389 A83 2.15047 0.00001 0.00039 0.00000 0.00039 2.15086 A84 3.14068 0.00003 -0.00392 0.00000 -0.00392 3.13675 A85 3.14222 0.00002 0.00921 0.00000 0.00921 3.15143 D1 -0.00217 0.00001 0.00410 0.00000 0.00410 0.00193 D2 -3.12624 -0.00013 -0.00864 0.00000 -0.00864 -3.13487 D3 0.00492 -0.00001 -0.00192 0.00000 -0.00192 0.00301 D4 -3.11387 -0.00005 -0.00598 0.00000 -0.00598 -3.11985 D5 1.19457 0.00025 0.03083 0.00000 0.03083 1.22540 D6 -0.90843 0.00027 0.03110 0.00000 0.03110 -0.87733 D7 -3.00474 0.00026 0.03298 0.00000 0.03298 -2.97176 D8 0.00833 0.00001 0.00443 0.00000 0.00443 0.01276 D9 3.05608 -0.00010 0.00225 0.00000 0.00225 3.05833 D10 -0.01062 -0.00000 -0.00551 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0.00880 D29 3.14054 -0.00002 0.00279 0.00000 0.00279 -3.13986 D30 1.15761 0.00011 0.01023 0.00000 0.01023 1.16784 D31 -3.01272 0.00011 0.01231 0.00000 0.01231 -3.00041 D32 -0.89086 0.00012 0.00903 0.00000 0.00903 -0.88183 D33 -3.02129 0.00011 0.01008 0.00000 0.01008 -3.01121 D34 -0.90843 0.00011 0.01216 0.00000 0.01216 -0.89627 D35 1.21343 0.00011 0.00888 0.00000 0.00888 1.22231 D36 -0.93821 0.00010 0.00954 0.00000 0.00954 -0.92867 D37 1.17465 0.00010 0.01162 0.00000 0.01162 1.18627 D38 -2.98668 0.00010 0.00834 0.00000 0.00834 -2.97834 D39 -0.97928 -0.00005 -0.01490 0.00000 -0.01490 -0.99418 D40 1.15895 -0.00006 -0.01364 0.00000 -0.01364 1.14531 D41 -3.06628 -0.00004 -0.01330 0.00000 -0.01330 -3.07958 D42 -3.08914 -0.00003 -0.01622 0.00000 -0.01622 -3.10536 D43 -0.95091 -0.00004 -0.01496 0.00000 -0.01496 -0.96587 D44 1.10704 -0.00003 -0.01462 0.00000 -0.01462 1.09242 D45 1.07708 -0.00004 -0.01532 0.00000 -0.01532 1.06176 D46 -3.06788 -0.00004 -0.01406 0.00000 -0.01406 -3.08194 D47 -1.00993 -0.00003 -0.01372 0.00000 -0.01372 -1.02365 D48 -0.00266 0.00000 0.00785 0.00000 0.00785 0.00518 D49 -3.12243 0.00016 0.01375 0.00000 0.01375 -3.10868 D50 2.07944 -0.00001 0.00964 0.00000 0.00964 2.08907 D51 -1.04033 0.00016 0.01554 0.00000 0.01554 -1.02479 D52 -2.09520 -0.00002 0.00677 0.00000 0.00677 -2.08843 D53 1.06822 0.00015 0.01267 0.00000 0.01267 1.08090 D54 1.04339 -0.00003 -0.01905 0.00000 -0.01905 1.02433 D55 3.14087 -0.00004 -0.01932 0.00000 -0.01932 3.12155 D56 -1.04808 -0.00003 -0.01878 0.00000 -0.01878 -1.06686 D57 -1.09311 -0.00003 -0.02110 0.00000 -0.02110 -1.11421 D58 1.00438 -0.00004 -0.02137 0.00000 -0.02137 0.98301 D59 3.09861 -0.00002 -0.02083 0.00000 -0.02083 3.07777 D60 3.11638 -0.00004 -0.02150 0.00000 -0.02150 3.09488 D61 -1.06932 -0.00004 -0.02176 0.00000 -0.02176 -1.09108 D62 1.02491 -0.00003 -0.02122 0.00000 -0.02122 1.00369 D63 2.21714 0.00019 0.02321 0.00000 0.02321 2.24035 D64 -0.90523 0.00004 0.00925 0.00000 0.00925 -0.89599 D65 -1.92095 0.00020 0.02414 0.00000 0.02414 -1.89680 D66 1.23986 0.00004 0.01018 0.00000 0.01018 1.25004 D67 0.16310 0.00019 0.02412 0.00000 0.02412 0.18722 D68 -2.95928 0.00004 0.01016 0.00000 0.01016 -2.94912 D69 -0.00678 0.00000 -0.00045 0.00000 -0.00045 -0.00723 D70 3.14157 0.00003 0.00040 0.00000 0.00040 -3.14121 D71 3.10959 0.00005 0.00405 0.00000 0.00405 3.11364 D72 -0.02525 0.00008 0.00491 0.00000 0.00491 -0.02034 D73 3.00654 0.00003 0.00227 0.00000 0.00227 3.00881 D74 -0.13398 -0.00001 0.00138 0.00000 0.00138 -0.13260 D75 -0.14215 -0.00000 0.00137 0.00000 0.00137 -0.14078 D76 3.00052 -0.00004 0.00049 0.00000 0.00049 3.00101 D77 3.13883 -0.00005 -0.00147 0.00000 -0.00147 3.13737 D78 -0.01296 -0.00006 -0.00262 0.00000 -0.00262 -0.01558 D79 -0.00382 -0.00001 -0.00060 0.00000 -0.00060 -0.00441 D80 3.12758 -0.00002 -0.00175 0.00000 -0.00175 3.12582 D81 -3.14064 0.00005 0.00157 0.00000 0.00157 -3.13908 D82 -0.00485 0.00004 0.00169 0.00000 0.00169 -0.00316 D83 0.00200 0.00001 0.00071 0.00000 0.00071 0.00270 D84 3.13779 0.00000 0.00083 0.00000 0.00083 3.13862 D85 0.00317 -0.00001 0.00000 0.00000 0.00000 0.00317 D86 3.13918 0.00000 -0.00002 0.00000 -0.00002 3.13915 D87 -3.12835 0.00001 0.00115 0.00000 0.00115 -3.12720 D88 0.00766 0.00002 0.00112 0.00000 0.00112 0.00878 D89 3.13960 0.00002 0.00024 0.00000 0.00024 3.13984 D90 -0.00066 0.00002 0.00049 0.00000 0.00049 -0.00016 D91 0.00356 0.00001 0.00027 0.00000 0.00027 0.00382 D92 -3.13670 0.00001 0.00052 0.00000 0.00052 -3.13618 D93 -3.14139 -0.00002 -0.00013 0.00000 -0.00013 -3.14152 D94 0.00212 -0.00001 -0.00053 0.00000 -0.00053 0.00159 D95 -0.00113 -0.00001 -0.00039 0.00000 -0.00039 -0.00152 D96 -3.14081 -0.00001 -0.00078 0.00000 -0.00078 -3.14159 D97 0.00044 -0.00000 -0.00022 0.00000 -0.00022 0.00022 D98 -3.13531 0.00001 -0.00035 0.00000 -0.00035 -3.13565 D99 3.14010 -0.00001 0.00018 0.00000 0.00018 3.14028 D100 0.00436 0.00001 0.00005 0.00000 0.00005 0.00441 D101 -3.12655 0.00014 0.00605 0.00000 0.00605 -3.12051 D102 0.01373 0.00007 0.00280 0.00000 0.00280 0.01653 D103 -0.00565 -0.00001 0.00044 0.00000 0.00044 -0.00521 D104 3.13463 -0.00009 -0.00280 0.00000 -0.00280 3.13183 D105 0.01290 -0.00017 -0.01034 0.00000 -0.01034 0.00256 D106 3.12780 -0.00017 -0.00806 0.00000 -0.00806 3.11974 D107 -3.10761 -0.00001 -0.00464 0.00000 -0.00464 -3.11225 D108 0.00730 -0.00001 -0.00237 0.00000 -0.00237 0.00493 D109 3.14140 0.00001 0.00092 0.00000 0.00092 -3.14086 D110 -0.00083 0.00003 0.00239 0.00000 0.00239 0.00156 D111 0.00113 0.00009 0.00419 0.00000 0.00419 0.00532 D112 -3.14110 0.00011 0.00566 0.00000 0.00566 -3.13545 D113 -3.13625 -0.00001 -0.00181 0.00000 -0.00181 -3.13806 D114 -0.00009 -0.00000 -0.00050 0.00000 -0.00050 -0.00059 D115 0.00598 -0.00003 -0.00328 0.00000 -0.00328 0.00271 D116 -3.14104 -0.00002 -0.00197 0.00000 -0.00197 3.14017 D117 -0.00439 0.00002 0.00134 0.00000 0.00134 -0.00306 D118 3.13111 0.00003 0.00244 0.00000 0.00244 3.13355 D119 -3.14048 0.00000 0.00001 0.00000 0.00001 -3.14047 D120 -0.00498 0.00001 0.00112 0.00000 0.00112 -0.00386 D121 3.11300 0.00001 0.00371 0.00000 0.00371 3.11672 D122 -0.00227 0.00000 0.00148 0.00000 0.00148 -0.00078 D123 -0.02263 0.00000 0.00263 0.00000 0.00263 -0.02000 D124 -3.13790 -0.00000 0.00040 0.00000 0.00040 -3.13750 Item Value Threshold Converged? Maximum Force 0.053282 0.000002 NO RMS Force 0.003307 0.000001 NO Maximum Displacement 0.095332 0.000006 NO RMS Displacement 0.022206 0.000004 NO Predicted change in Energy=-2.574324D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.877362 8.155077 6.747963 2 9 0 -1.855156 10.896641 2.959442 3 9 0 2.400869 9.381541 -0.049667 4 8 0 1.176539 8.351183 4.465693 5 7 0 1.085454 11.284381 4.961766 6 7 0 2.344553 11.048257 5.414105 7 7 0 2.281261 12.941844 4.151065 8 7 0 -0.468981 7.296558 6.522280 9 7 0 3.548575 3.937761 12.075006 10 6 0 3.011119 12.073677 4.900671 11 6 0 1.074671 12.403598 4.206979 12 6 0 0.009521 10.347930 5.195368 13 6 0 0.039190 9.144414 4.217919 14 6 0 -1.265184 8.298423 4.404375 15 6 0 -1.255711 7.070852 3.495387 16 6 0 -1.415129 7.884458 5.838374 17 6 0 -2.139793 7.430422 8.113567 18 6 0 -0.855943 7.034490 7.819494 19 6 0 2.803726 4.471991 11.349387 20 6 0 0.079459 6.379370 8.735298 21 6 0 -0.216244 6.238011 10.100568 22 6 0 0.669948 5.613407 10.959932 23 6 0 1.887110 5.113854 10.468591 24 6 0 2.195351 5.252342 9.106837 25 6 0 1.299459 5.877680 8.255836 26 6 0 0.151105 9.636244 2.784863 27 6 0 1.240002 9.272156 1.991323 28 6 0 1.339795 9.750010 0.693400 29 6 0 0.390272 10.591941 0.133968 30 6 0 -0.697224 10.966607 0.915696 31 6 0 -0.794258 10.487145 2.211595 32 1 0 4.069170 12.200410 5.084606 33 1 0 0.172187 12.782064 3.745413 34 1 0 1.027169 7.912899 5.321875 35 1 0 -2.116028 8.934371 4.140712 36 1 0 -2.687567 7.320843 9.038412 37 1 0 -1.146369 6.630171 10.499995 38 1 0 0.432536 5.511534 12.013448 39 1 0 3.135240 4.866864 8.726128 40 1 0 1.535145 5.979895 7.202142 41 1 0 2.004442 8.620855 2.395487 42 1 0 0.504569 10.945376 -0.884150 43 1 0 -1.467091 11.628215 0.535405 44 1 0 -0.931377 10.894787 5.102312 45 1 0 0.096983 9.983752 6.221938 46 1 0 -0.385962 6.446211 3.711175 47 1 0 -2.157684 6.472760 3.643089 48 1 0 -1.211716 7.369734 2.444890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.786854 0.000000 3 F 8.693200 5.428076 0.000000 4 O 4.656322 4.235484 4.790522 0.000000 5 N 5.356021 3.578664 5.519563 2.976245 0.000000 6 N 6.117031 4.866818 5.712610 3.088357 1.358564 7 N 7.501227 4.765791 5.507832 4.732184 2.198721 8 N 2.566766 5.251275 7.468178 2.837168 4.555678 9 N 9.351781 12.677533 13.340153 9.110790 10.518459 10 C 7.310412 5.369769 5.667967 4.172751 2.082044 11 C 6.334437 3.522947 5.386155 4.061942 1.349987 12 C 3.943761 2.962680 5.844900 2.425151 1.445387 13 C 3.985748 2.870995 4.883242 1.408606 2.495483 14 C 2.848170 3.030946 5.869547 2.443063 3.840850 15 C 3.792697 3.909377 5.592609 2.914890 5.038368 16 C 1.743191 4.189883 7.174408 2.969652 4.310549 17 C 1.712895 6.217773 9.542687 5.015261 5.932038 18 C 2.547554 6.287666 8.833979 4.136744 5.476971 19 C 8.186146 11.548700 12.417907 8.067286 9.495410 20 C 3.980632 7.583468 9.569618 4.829198 6.269825 21 C 4.690059 8.682428 10.943415 6.177148 7.318986 22 C 6.064996 9.914462 11.764616 7.065918 8.265022 23 C 6.767002 10.189824 11.362696 6.857113 8.309223 24 C 6.302585 9.276594 10.046597 5.672831 7.402633 25 C 4.990597 7.949425 9.081384 4.527529 6.334755 26 C 5.203041 2.375745 3.627792 2.351188 2.885874 27 C 6.389537 3.627150 2.350578 2.640971 3.591166 28 C 7.548905 4.081350 1.346773 4.026607 4.542899 29 C 7.769213 3.621891 2.353994 4.939945 4.926498 30 C 6.831767 2.350021 3.611446 4.791024 4.432788 31 C 5.509673 1.361054 4.067493 3.677952 3.425251 32 H 8.208885 6.427580 6.090157 4.854577 3.123581 33 H 6.302703 2.877967 5.561764 4.600026 2.134626 34 H 4.163862 4.774056 5.735628 0.973372 3.391160 35 H 2.825719 2.305202 6.177508 3.359572 4.055387 36 H 2.445020 7.101628 10.617525 6.074757 6.823809 37 H 4.404477 8.692818 11.465091 6.691083 7.570646 38 H 6.757890 10.779979 12.820688 8.098503 9.136645 39 H 7.132802 9.721982 9.896272 5.841943 7.717290 40 H 4.940437 7.325915 8.056638 3.638648 5.775731 41 H 6.556906 4.515944 2.591250 2.245862 3.811128 42 H 8.801840 4.510419 2.595745 5.983494 5.884479 43 H 7.255855 2.561591 4.511205 5.759765 5.121170 44 H 3.741796 2.333509 6.319546 3.364300 2.058918 45 H 3.530933 3.909999 6.708471 2.629662 2.063187 46 H 4.283618 4.746574 5.525082 2.576747 5.209312 47 H 3.603939 4.486605 6.548119 3.914358 5.950509 48 H 4.680554 3.621857 4.829177 3.278819 5.190002 6 7 8 9 10 6 N 0.000000 7 N 2.277048 0.000000 8 N 4.818638 6.712357 0.000000 9 N 9.817150 12.061030 7.632499 0.000000 10 C 1.326428 1.359528 6.128750 10.860621 0.000000 11 C 2.215108 1.322382 5.815955 11.819325 2.083240 12 C 2.447586 3.602743 3.361626 10.047119 3.474858 13 C 3.220276 4.410422 2.997146 10.057775 4.228368 14 C 4.648801 5.848316 2.474509 10.051181 5.725873 15 C 5.697643 6.885392 3.135597 10.320237 6.723758 16 C 4.932022 6.487485 1.307115 8.894400 6.166078 17 C 6.362797 8.100797 2.311217 7.762036 7.642932 18 C 5.669162 7.628647 1.378834 6.862863 6.990501 19 C 8.870495 11.127768 6.479950 1.169071 9.970686 20 C 6.161126 8.302360 2.457533 5.399062 7.464859 21 C 7.187426 9.304595 3.740126 4.833572 8.456347 22 C 7.943431 10.132275 4.880872 3.512502 9.161376 23 C 7.808600 10.066972 5.088098 2.593112 8.983556 24 C 6.873948 9.148525 4.237620 3.517011 8.055304 25 C 5.991872 8.228943 2.854087 4.838168 7.251021 26 C 3.703769 4.163059 4.452743 11.415878 4.312471 27 C 4.011235 4.383528 5.230027 11.638984 4.410180 28 C 4.998003 4.798917 6.577761 12.969268 5.088603 29 C 5.648653 5.023440 7.239364 14.030017 5.637893 30 C 5.430908 4.820845 6.704859 13.855024 5.554947 31 C 4.519187 4.387015 5.372863 12.611166 4.922307 32 H 2.100079 2.148917 6.834434 10.835502 1.081372 33 H 3.241881 2.153665 6.181655 12.609672 3.145786 34 H 3.402128 5.313552 2.014774 8.231888 4.628774 35 H 5.097728 5.949461 3.326719 10.954764 6.059737 36 H 7.235431 8.953830 3.354643 7.717229 8.496197 37 H 7.587641 9.586176 4.089639 5.636686 8.846971 38 H 8.823970 10.974715 5.843969 3.491454 10.015109 39 H 7.057217 9.320182 4.873476 3.499866 8.160128 40 H 5.435118 7.637702 2.492456 5.654115 6.679030 41 H 3.888445 4.672219 4.990191 10.863186 4.383072 42 H 6.562327 5.700518 8.313656 15.043682 6.404686 43 H 6.218255 5.371104 7.456685 14.746606 6.269637 44 H 3.294311 3.926366 3.895814 10.820751 4.119917 45 H 2.614830 4.220176 2.762523 9.095378 3.821743 46 H 5.615559 7.035682 2.938076 9.577399 6.680077 47 H 6.658965 7.862017 3.438038 10.492132 7.724527 48 H 5.915642 6.794139 4.145132 11.277320 6.781613 11 12 13 14 15 11 C 0.000000 12 C 2.517385 0.000000 13 C 3.419740 1.550722 0.000000 14 C 4.729307 2.539887 1.565841 0.000000 15 C 5.863039 3.902562 2.549212 1.527508 0.000000 16 C 5.411393 2.917495 2.515632 1.500067 2.485348 17 C 7.094130 4.652665 4.781402 3.908512 4.715769 18 C 6.753137 4.314389 4.269002 3.664429 4.342699 19 C 10.812678 8.955790 8.962813 8.912395 9.215119 20 C 7.601805 5.318408 5.296583 4.924198 5.451376 21 C 8.626431 6.403389 6.566428 6.147535 6.738140 22 C 9.585033 7.488796 7.636792 7.343662 7.845492 23 C 9.644076 7.663405 7.663623 7.540103 7.895109 24 C 8.740995 6.785460 6.610505 6.585367 6.834119 25 C 7.683188 5.568981 5.344586 5.222178 5.533031 26 C 3.245556 2.517355 1.519234 2.533468 3.010849 27 C 3.839583 3.596844 2.532983 3.612055 3.651922 28 C 4.411015 4.732320 3.805333 4.760710 4.665370 29 C 4.509980 5.081563 4.347097 5.122220 5.138722 30 C 4.004635 4.381535 3.842834 4.428619 4.705701 31 C 3.338749 3.093274 2.553997 3.133777 3.678603 32 H 3.127066 4.463710 5.131374 6.644062 7.562562 33 H 1.082015 2.837929 3.670620 4.754294 5.892313 34 H 4.627270 2.642156 1.926513 2.499064 3.042474 35 H 4.713861 2.761957 2.166805 1.094478 2.151579 36 H 7.958114 5.586280 5.830760 4.945011 5.730430 37 H 8.824257 6.580036 6.869603 6.320899 7.019308 38 H 10.433304 8.369939 8.609460 8.279311 8.822642 39 H 9.026129 7.230385 6.943119 7.058107 7.176257 40 H 7.102605 5.043253 4.599744 4.587474 4.766456 41 H 4.295943 3.847315 2.730859 3.850981 3.773710 42 H 5.326446 6.128830 5.430576 6.173078 6.106625 43 H 4.532354 5.053194 4.690316 5.108543 5.438358 44 H 2.665025 1.092246 2.188140 2.709179 4.160514 45 H 3.297208 1.092758 2.173458 2.828316 4.212938 46 H 6.153838 4.193167 2.778100 2.164312 1.092340 47 H 6.777974 4.703541 3.506340 2.170060 1.092284 48 H 5.802784 4.233935 2.803192 2.169079 1.093074 16 17 18 19 20 16 C 0.000000 17 C 2.430594 0.000000 18 C 2.227100 1.375322 0.000000 19 C 7.734011 6.607663 5.693831 0.000000 20 C 3.590439 2.533049 1.463850 4.230033 0.000000 21 C 4.723813 3.011654 2.499378 3.714645 1.404060 22 C 5.977924 4.392946 3.769638 2.451023 2.425772 23 C 6.326132 5.208510 4.269766 1.424069 2.805965 24 C 5.535924 4.952180 3.760811 2.451141 2.425949 25 C 4.152141 3.776202 2.484826 3.716024 1.403558 26 C 3.853021 6.205558 5.755934 10.346833 6.783807 27 C 4.875985 7.231658 6.585417 10.632976 7.429419 28 C 6.127042 8.517447 7.935776 11.981262 8.810323 29 C 6.567357 8.948208 8.560130 13.002467 9.582548 30 C 5.852161 8.148310 7.946645 12.778833 9.099020 31 C 4.506993 6.781393 6.585831 11.516371 7.758601 32 H 7.019484 8.395155 7.643500 10.028823 7.945430 33 H 5.557572 7.284648 7.119677 11.567313 8.118007 34 H 2.496478 4.249232 3.248971 7.164279 3.860223 35 H 2.115569 4.248059 4.327909 9.802132 5.697229 36 H 3.489556 1.080464 2.218694 6.603852 2.938483 37 H 4.834892 2.705981 2.726336 4.580661 2.163264 38 H 6.868492 5.050552 4.644225 2.672858 3.409409 39 H 6.176638 5.896866 4.631428 2.673446 3.409627 40 H 3.767140 4.054613 2.685255 4.591591 2.151550 41 H 4.908077 7.161581 6.333894 9.900719 6.994499 42 H 7.631958 10.015312 9.638436 14.030333 10.656590 43 H 6.491525 8.689220 8.633294 13.652605 9.858014 44 H 3.136540 4.746552 4.721299 9.707175 5.882973 45 H 2.615462 3.885991 3.486890 7.999794 4.394184 46 H 2.766354 4.840004 4.176750 8.509637 5.046077 47 H 2.713587 4.571937 4.410491 9.381135 5.562745 48 H 3.438321 5.744468 5.396789 10.188756 6.497476 21 22 23 24 25 21 C 0.000000 22 C 1.383464 0.000000 23 C 2.413145 1.404441 0.000000 24 C 2.788338 2.427175 1.403055 0.000000 25 C 2.414587 2.788953 2.413513 1.384873 0.000000 26 C 8.074805 9.126016 9.083248 7.960207 6.736250 27 C 8.779894 9.702956 9.464370 8.228131 7.125316 28 C 10.161211 11.088817 10.832722 9.578462 8.496294 29 C 10.893011 11.919124 11.792133 10.596321 9.434809 30 C 10.341800 11.463533 11.497448 10.397818 9.152136 31 C 8.979150 10.120801 10.209798 9.158891 7.884394 32 H 8.892404 9.458477 9.163404 8.244101 7.596376 33 H 9.130362 10.182666 10.341351 9.462282 8.323772 34 H 5.214137 6.099422 5.921388 4.771703 3.581115 35 H 6.811712 8.080360 8.406160 7.537090 6.159802 36 H 2.899680 4.228532 5.276731 5.303420 4.311789 37 H 1.085571 2.131750 3.391490 3.873809 3.403611 38 H 2.146577 1.084730 2.158824 3.409264 3.873663 39 H 3.873186 3.409526 2.157547 1.084861 2.147793 40 H 3.396301 3.873482 3.397587 2.143145 1.084559 41 H 8.365265 9.174711 8.802717 7.511694 6.508894 42 H 11.972589 12.989978 12.837554 11.622788 10.481066 43 H 11.050397 12.223568 12.343247 11.293126 10.016363 44 H 6.868737 8.047915 8.376157 7.592749 6.331881 45 H 5.401154 6.471228 6.704814 5.925541 4.737354 46 H 6.395036 7.372447 7.252909 6.099317 4.880350 47 H 6.747098 7.891146 8.049501 7.091606 5.795118 48 H 7.802639 8.895577 8.892216 7.776439 6.503793 26 27 28 29 30 26 C 0.000000 27 C 1.395695 0.000000 28 C 2.408349 1.386689 0.000000 29 C 2.828039 2.431798 1.386869 0.000000 30 C 2.446081 2.789442 2.383059 1.390727 0.000000 31 C 1.395127 2.379692 2.720747 2.393873 1.385155 32 H 5.216800 5.113440 5.721594 6.374189 6.451403 33 H 3.289268 4.066512 4.457740 4.229272 3.472616 34 H 3.189645 3.603534 4.989539 5.873439 5.631437 35 H 2.733285 3.999614 4.948933 5.008301 4.067397 36 H 7.247483 8.300295 9.579130 9.973078 9.123134 37 H 8.381120 9.223468 10.586960 11.203187 10.529254 38 H 10.112330 10.734863 12.121522 12.920308 12.417499 39 H 8.182339 8.267776 9.570447 10.683472 10.625323 40 H 5.898882 6.170796 7.524337 8.517088 8.328876 41 H 2.148834 1.082548 2.147987 3.406640 3.871865 42 H 3.911576 3.407180 2.148294 1.083764 2.164302 43 H 3.412707 3.872863 3.381010 2.164443 1.083994 44 H 2.850661 4.126266 5.089915 5.150040 4.193774 45 H 3.455021 4.439704 5.671327 6.125299 5.454628 46 H 3.364938 3.686138 4.795862 5.530464 5.324056 47 H 4.009325 4.702044 5.627912 5.981109 5.455848 48 H 2.666445 3.136216 3.904310 4.276604 3.942161 31 32 33 34 35 31 C 0.000000 32 H 5.902745 0.000000 33 H 2.924597 4.161519 0.000000 34 H 4.429242 5.262397 5.188930 0.000000 35 H 2.807076 7.057948 4.494100 3.509735 0.000000 36 H 7.759866 9.224764 8.125206 5.287952 5.188217 37 H 9.148650 9.357129 9.230859 5.760433 6.833012 38 H 11.060653 10.294418 11.013119 7.134234 8.954941 39 H 9.458734 8.240984 9.810077 5.031026 8.071336 40 H 7.116669 7.042730 7.750879 2.744074 5.606456 41 H 3.368913 4.930282 4.742902 3.165440 4.485797 42 H 3.388298 7.064527 4.991669 6.927033 6.013394 43 H 2.136436 7.188381 3.784541 6.552497 4.547104 44 H 2.922536 5.168214 2.573100 3.574321 2.484211 45 H 4.138908 4.688856 3.737563 2.442088 3.214051 46 H 4.329503 7.405763 6.360483 2.596626 3.060812 47 H 4.474751 8.582405 6.726522 3.877579 2.511751 48 H 3.153878 7.628322 5.735840 3.685740 2.478242 36 37 38 39 40 36 H 0.000000 37 H 2.233505 0.000000 38 H 4.675413 2.456589 0.000000 39 H 6.326501 4.958632 4.304263 0.000000 40 H 4.795970 4.299908 4.958203 2.474202 0.000000 41 H 8.236105 8.920397 10.229562 7.446352 5.504438 42 H 11.035588 12.285982 13.995709 11.671597 9.544957 43 H 9.609586 11.152415 13.144118 11.575201 9.239173 44 H 5.599122 6.882453 8.865860 8.124363 5.886355 45 H 4.772561 5.576218 7.324952 6.456355 4.365774 46 H 5.868715 6.833750 8.394718 6.327950 4.011851 47 H 5.487215 6.932871 8.814540 7.512072 5.152355 48 H 6.756853 8.089249 9.885028 8.038304 5.666423 41 42 43 44 45 41 H 0.000000 42 H 4.290576 0.000000 43 H 4.955368 2.523658 0.000000 44 H 4.595291 6.156478 4.656345 0.000000 45 H 4.487495 7.182432 6.122683 1.772307 0.000000 46 H 3.489146 6.492499 6.173130 4.692821 4.364787 47 H 4.847073 6.898390 6.059153 4.815339 4.905207 48 H 3.451292 5.178162 4.673972 4.423401 4.776178 46 47 48 46 H 0.000000 47 H 1.773229 0.000000 48 H 1.771509 1.770621 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2410016 0.0698183 0.0646619 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6090100036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-14990.chk" B after Tr= -0.008882 -0.000286 0.000996 Rot= 1.000000 0.000028 -0.000085 0.000221 Ang= 0.03 deg. B after Tr= 0.001824 -0.007760 0.007249 Rot= 1.000000 0.000203 -0.000005 -0.000015 Ang= 0.02 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= 39879948. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3089 1613. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2416 615. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28499929 A.U. after 2 cycles NFock= 2 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 -0.000017261 0.000128366 0.000016971 2 9 0.000066988 0.000156423 -0.000108010 3 9 0.000096956 -0.000046272 -0.000070398 4 8 0.000160553 -0.000014470 0.000284239 5 7 0.000141847 -0.000124045 -0.000212307 6 7 -0.000174377 0.000091273 0.000427338 7 7 0.000114014 -0.000206815 -0.000387495 8 7 0.000169543 0.000408039 -0.000065071 9 7 0.000255199 0.000274754 -0.000058760 10 6 -0.000102541 0.000053697 -0.000198165 11 6 -0.000100632 0.000217208 0.000496182 12 6 -0.000068196 -0.000201478 -0.000182596 13 6 -0.000551831 -0.000214594 -0.000113906 14 6 0.000346071 0.000315274 0.000040654 15 6 -0.000122791 -0.000139784 -0.000019821 16 6 0.000092469 -0.000163162 0.000038697 17 6 -0.000069607 -0.000098061 -0.000118684 18 6 0.000048278 -0.000058042 -0.000028857 19 6 -0.000499890 -0.000549741 0.000172665 20 6 0.000065628 0.000004781 -0.000072512 21 6 -0.000003316 -0.000032593 -0.000050982 22 6 0.000085394 0.000019774 0.000023508 23 6 0.000215496 0.000227216 -0.000104221 24 6 -0.000013542 0.000044593 0.000044763 25 6 -0.000126735 0.000028680 0.000001652 26 6 -0.000035470 0.000036185 -0.000105405 27 6 0.000089481 -0.000008797 -0.000035126 28 6 -0.000209276 0.000137690 0.000111341 29 6 0.000106799 -0.000067938 -0.000063054 30 6 -0.000034007 -0.000014749 0.000061618 31 6 -0.000043613 0.000047721 -0.000032834 32 1 -0.000001007 0.000005084 -0.000014052 33 1 -0.000021104 0.000017877 0.000006391 34 1 -0.000057865 -0.000070608 0.000085863 35 1 0.000051261 0.000062744 0.000065166 36 1 -0.000008588 0.000008756 -0.000008747 37 1 -0.000008105 -0.000011804 0.000004249 38 1 0.000014724 0.000002899 0.000000634 39 1 -0.000010613 0.000011908 0.000002167 40 1 0.000012558 -0.000018408 -0.000001485 41 1 -0.000002568 0.000032025 -0.000013367 42 1 -0.000018125 0.000012538 0.000012528 43 1 -0.000002059 0.000005845 -0.000019227 44 1 0.000014106 -0.000132876 0.000164024 45 1 0.000145524 -0.000086433 -0.000009992 46 1 0.000036125 -0.000031473 -0.000004499 47 1 -0.000010422 -0.000030478 0.000012463 48 1 -0.000015473 -0.000028728 0.000026460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551831 RMS 0.000147437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000606622 RMS 0.000111076 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 Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.40160 -0.01601 -0.00272 -0.00005 0.00000 Eigenvalues --- 0.00000 0.00004 0.00227 0.00353 0.00538 Eigenvalues --- 0.00981 0.01014 0.01094 0.01385 0.01564 Eigenvalues --- 0.01812 0.01826 0.01856 0.01947 0.02026 Eigenvalues --- 0.02048 0.02119 0.02133 0.02156 0.02175 Eigenvalues --- 0.02183 0.02196 0.02209 0.02222 0.02227 Eigenvalues --- 0.02230 0.02241 0.02244 0.02260 0.02326 Eigenvalues --- 0.02461 0.02937 0.03177 0.03505 0.04175 Eigenvalues --- 0.04693 0.05239 0.05283 0.05604 0.05824 Eigenvalues --- 0.06033 0.06449 0.07095 0.08409 0.08873 Eigenvalues --- 0.11065 0.12729 0.14249 0.14866 0.15601 Eigenvalues --- 0.15712 0.15922 0.15975 0.15986 0.16001 Eigenvalues --- 0.16003 0.16008 0.16023 0.16043 0.16143 Eigenvalues --- 0.16395 0.17684 0.18129 0.18653 0.20426 Eigenvalues --- 0.21308 0.22008 0.22073 0.22457 0.22842 Eigenvalues --- 0.22968 0.23539 0.23626 0.24298 0.24460 Eigenvalues --- 0.24863 0.24979 0.25037 0.25106 0.25291 Eigenvalues --- 0.25911 0.26466 0.28170 0.29567 0.29769 Eigenvalues --- 0.30352 0.32100 0.33206 0.33780 0.34351 Eigenvalues --- 0.34380 0.34462 0.34527 0.34768 0.35182 Eigenvalues --- 0.35267 0.35371 0.35396 0.35469 0.35514 Eigenvalues --- 0.35572 0.35688 0.35762 0.35989 0.36437 Eigenvalues --- 0.37233 0.38282 0.38707 0.40364 0.41480 Eigenvalues --- 0.42208 0.42649 0.42951 0.43638 0.45146 Eigenvalues --- 0.45696 0.46168 0.46681 0.46841 0.47119 Eigenvalues --- 0.47794 0.47964 0.48658 0.49111 0.50633 Eigenvalues --- 0.51594 0.52932 0.53366 0.55086 0.57342 Eigenvalues --- 0.62045 0.63250 1.73928 RFO step: Lambda=-4.01600347D-01 EMin=-4.01600081D-01 I= 1 Eig= -4.02D-01 Dot1= 6.90D-05 I= 1 Stepn= 2.10D-01 RXN= 2.10D-01 EDone=F I= 2 Eig= -1.60D-02 Dot1= -1.62D-05 I= 2 Stepn= -1.05D-01 RXN= 2.35D-01 EDone=F I= 3 Eig= -2.72D-03 Dot1= 1.41D-05 I= 3 Stepn= 5.26D-02 RXN= 2.41D-01 EDone=F Mixed 3 eigenvectors in step. Raw Step.Grad= 9.93D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.41D-01 in eigenvector direction(s). Step.Grad= -1.82D-05. Quartic linear search produced a step of -0.99949. Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.09012830 RMS(Int)= 0.00110216 Iteration 2 RMS(Cart)= 0.00233507 RMS(Int)= 0.00022927 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00022926 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00003 -0.00000 0.00973 0.00973 3.30388 R2 3.23690 -0.00010 0.00000 -0.01371 -0.01373 3.22317 R3 2.57202 -0.00007 0.00000 0.00205 0.00205 2.57407 R4 2.54503 0.00013 -0.00000 0.01346 0.01346 2.55849 R5 2.66188 0.00020 -0.00000 0.00711 0.00711 2.66899 R6 1.83941 0.00012 0.00000 -0.00121 -0.00121 1.83820 R7 2.56731 -0.00011 0.00000 -0.00175 -0.00176 2.56555 R8 2.55111 -0.00005 0.00000 -0.00252 -0.00245 2.54865 R9 2.73138 -0.00009 0.00000 0.03363 0.03363 2.76501 R10 2.50659 0.00014 0.00000 0.00577 0.00569 2.51228 R11 2.56914 -0.00005 0.00000 -0.01555 -0.01559 2.55355 R12 2.49894 -0.00006 0.00000 0.00328 0.00335 2.50229 R13 2.47009 -0.00012 0.00000 -0.00319 -0.00317 2.46692 R14 2.60562 -0.00001 -0.00000 0.00963 0.00964 2.61526 R15 2.20922 -0.00000 0.00001 0.00711 0.00713 2.21635 R16 2.04350 -0.00000 0.00000 0.00382 0.00382 2.04732 R17 2.04471 0.00002 0.00000 0.00689 0.00689 2.05160 R18 2.93044 -0.00023 0.00000 0.01431 0.01431 2.94475 R19 2.06404 -0.00009 0.00000 0.00905 0.00905 2.07310 R20 2.06501 0.00003 -0.00000 0.00010 0.00010 2.06512 R21 2.95901 -0.00059 0.00000 -0.06662 -0.06662 2.89239 R22 2.87094 0.00034 -0.00000 0.03415 0.03415 2.90508 R23 2.88657 0.00018 -0.00000 0.00302 0.00302 2.88959 R24 2.83472 -0.00027 0.00000 0.01059 0.01059 2.84531 R25 2.06826 -0.00002 0.00000 -0.00436 -0.00436 2.06390 R26 2.06422 0.00005 0.00000 0.00347 0.00347 2.06770 R27 2.06412 0.00003 -0.00000 -0.00526 -0.00526 2.05886 R28 2.06561 -0.00003 -0.00000 0.00700 0.00700 2.07261 R29 2.59898 0.00005 -0.00000 -0.00171 -0.00172 2.59726 R30 2.04178 -0.00000 -0.00000 0.00417 0.00417 2.04595 R31 2.76628 -0.00005 0.00000 -0.01216 -0.01216 2.75411 R32 2.69110 0.00004 0.00000 -0.00692 -0.00692 2.68418 R33 2.65329 -0.00001 -0.00000 -0.00220 -0.00220 2.65109 R34 2.65234 -0.00010 0.00000 -0.00044 -0.00044 2.65190 R35 2.61437 0.00001 0.00000 -0.01082 -0.01083 2.60354 R36 2.05143 0.00001 -0.00000 0.00193 0.00193 2.05336 R37 2.65401 -0.00008 -0.00000 0.00363 0.00363 2.65764 R38 2.04984 -0.00000 0.00000 0.00441 0.00441 2.05425 R39 2.65139 -0.00000 -0.00000 0.00212 0.00212 2.65351 R40 2.61703 0.00005 0.00000 -0.01059 -0.01059 2.60644 R41 2.05009 -0.00002 0.00000 0.00535 0.00535 2.05544 R42 2.04952 0.00000 -0.00000 -0.00130 -0.00130 2.04822 R43 2.63748 0.00007 -0.00000 0.01318 0.01319 2.65067 R44 2.63641 0.00021 -0.00000 0.00197 0.00197 2.63838 R45 2.62046 -0.00002 0.00000 -0.00269 -0.00268 2.61778 R46 2.04572 -0.00002 0.00000 -0.01049 -0.01049 2.03523 R47 2.62080 -0.00012 0.00000 -0.00832 -0.00832 2.61248 R48 2.62809 0.00000 -0.00000 0.00581 0.00580 2.63389 R49 2.04802 -0.00001 0.00000 -0.00152 -0.00152 2.04649 R50 2.61756 0.00000 -0.00000 0.00382 0.00382 2.62138 R51 2.04845 0.00001 -0.00000 -0.00011 -0.00011 2.04834 A1 1.55992 -0.00012 0.00000 0.00630 0.00623 1.56616 A2 1.85916 -0.00005 0.00000 -0.02048 -0.02048 1.83868 A3 1.91522 0.00009 -0.00000 -0.00734 -0.00725 1.90797 A4 2.12172 0.00015 0.00000 0.03017 0.03004 2.15176 A5 2.24152 -0.00024 -0.00000 -0.02359 -0.02361 2.21791 A6 1.77470 -0.00014 0.00000 0.00399 0.00391 1.77861 A7 1.77890 -0.00009 0.00000 0.00006 0.00017 1.77907 A8 1.95475 -0.00015 0.00000 -0.01897 -0.01895 1.93580 A9 2.02340 0.00009 -0.00000 -0.00091 -0.00099 2.02241 A10 2.11350 -0.00004 0.00000 -0.00043 -0.00043 2.11307 A11 2.14625 -0.00006 0.00000 0.00123 0.00123 2.14748 A12 1.93243 0.00005 -0.00000 0.00435 0.00412 1.93655 A13 2.13549 -0.00002 -0.00000 0.04541 0.04491 2.18039 A14 2.21509 -0.00002 0.00000 -0.04884 -0.04926 2.16583 A15 1.96786 -0.00016 0.00000 -0.00559 -0.00558 1.96228 A16 1.87873 0.00002 -0.00000 0.00939 0.00936 1.88810 A17 1.88406 0.00013 0.00000 0.00595 0.00595 1.89001 A18 1.92981 0.00007 0.00000 -0.00783 -0.00782 1.92199 A19 1.90918 -0.00003 -0.00000 0.00248 0.00249 1.91167 A20 1.89214 -0.00002 0.00000 -0.00407 -0.00410 1.88804 A21 1.91944 -0.00009 0.00000 0.00686 0.00703 1.92647 A22 1.92560 0.00000 0.00000 -0.00196 -0.00230 1.92331 A23 1.86372 0.00003 -0.00000 0.02548 0.02539 1.88911 A24 1.90532 -0.00017 -0.00000 -0.01651 -0.01644 1.88888 A25 1.92274 0.00005 0.00000 -0.03379 -0.03364 1.88910 A26 1.92687 0.00018 -0.00000 0.02062 0.02006 1.94693 A27 1.93710 0.00025 -0.00000 0.02975 0.03028 1.96738 A28 1.92431 -0.00023 0.00000 0.04508 0.04569 1.97000 A29 1.88070 -0.00001 -0.00000 -0.02238 -0.02241 1.85829 A30 1.92593 -0.00003 0.00000 -0.05559 -0.05632 1.86961 A31 1.90543 -0.00003 -0.00000 0.00972 0.00932 1.91475 A32 1.88908 0.00005 0.00000 -0.00683 -0.00695 1.88213 A33 1.92510 0.00001 -0.00000 -0.04080 -0.04060 1.88449 A34 1.93313 0.00000 0.00000 0.01401 0.01370 1.94683 A35 1.93094 0.00003 -0.00000 0.03196 0.03178 1.96272 A36 1.89407 -0.00001 -0.00000 0.00516 0.00520 1.89927 A37 1.89037 -0.00002 0.00000 -0.00968 -0.00936 1.88101 A38 1.88906 -0.00001 0.00000 -0.00086 -0.00145 1.88760 A39 1.98667 0.00021 -0.00000 0.00397 0.00397 1.99064 A40 2.14102 -0.00015 0.00000 -0.00058 -0.00058 2.14044 A41 2.15548 -0.00005 -0.00000 -0.00339 -0.00339 2.15209 A42 1.93187 0.00006 0.00000 -0.01165 -0.01170 1.92017 A43 2.10252 -0.00005 0.00000 0.00252 0.00254 2.10506 A44 2.24861 -0.00001 0.00000 0.00903 0.00905 2.25766 A45 1.99153 0.00001 -0.00000 0.02041 0.02039 2.01192 A46 2.08784 0.00010 -0.00000 -0.00844 -0.00844 2.07940 A47 2.20380 -0.00011 0.00000 -0.01195 -0.01194 2.19186 A48 2.11625 -0.00008 0.00000 -0.00347 -0.00347 2.11278 A49 2.09634 0.00010 -0.00000 -0.00225 -0.00225 2.09409 A50 2.07059 -0.00002 -0.00000 0.00572 0.00572 2.07631 A51 2.11129 0.00004 -0.00000 -0.00201 -0.00201 2.10928 A52 2.09654 -0.00001 0.00000 0.00809 0.00808 2.10462 A53 2.07531 -0.00002 0.00000 -0.00611 -0.00611 2.06920 A54 2.09257 -0.00000 0.00000 0.00095 0.00094 2.09351 A55 2.10075 0.00001 -0.00000 0.00778 0.00778 2.10853 A56 2.08985 -0.00001 0.00000 -0.00871 -0.00871 2.08114 A57 2.09644 -0.00008 0.00000 -0.00535 -0.00535 2.09108 A58 2.09830 0.00011 -0.00000 0.00877 0.00877 2.10708 A59 2.08844 -0.00003 0.00000 -0.00342 -0.00342 2.08503 A60 2.09308 0.00004 0.00000 0.00437 0.00437 2.09744 A61 2.08962 -0.00001 0.00000 -0.00332 -0.00332 2.08630 A62 2.10049 -0.00002 -0.00000 -0.00105 -0.00105 2.09944 A63 2.11040 -0.00002 0.00000 -0.00561 -0.00561 2.10479 A64 2.07955 0.00003 0.00000 0.00913 0.00912 2.08867 A65 2.09322 -0.00001 -0.00000 -0.00353 -0.00353 2.08969 A66 2.10521 -0.00021 0.00000 0.01888 0.01887 2.12408 A67 2.13546 0.00034 -0.00000 -0.01823 -0.01823 2.11723 A68 2.04221 -0.00013 -0.00000 -0.00077 -0.00076 2.04144 A69 2.09257 0.00005 0.00000 -0.00165 -0.00167 2.09090 A70 2.08932 -0.00002 -0.00000 -0.01299 -0.01302 2.07630 A71 2.10128 -0.00004 -0.00000 0.01458 0.01454 2.11582 A72 2.07013 -0.00004 0.00000 -0.00066 -0.00069 2.06944 A73 2.07481 -0.00003 0.00000 -0.00554 -0.00557 2.06924 A74 2.13825 0.00007 -0.00000 0.00620 0.00619 2.14444 A75 2.06256 -0.00004 0.00000 -0.00449 -0.00449 2.05807 A76 2.09985 0.00004 -0.00000 0.00177 0.00176 2.10161 A77 2.12077 -0.00000 0.00000 0.00275 0.00274 2.12351 A78 2.07991 0.00005 -0.00000 0.00605 0.00604 2.08595 A79 2.12068 -0.00004 0.00000 0.00014 0.00014 2.12082 A80 2.08258 -0.00001 0.00000 -0.00617 -0.00617 2.07641 A81 2.07819 0.00019 -0.00000 0.00693 0.00692 2.08512 A82 2.05389 -0.00019 0.00000 -0.00152 -0.00152 2.05236 A83 2.15086 0.00000 0.00000 -0.00529 -0.00530 2.14556 A84 3.13675 0.00036 -0.00000 -0.01129 -0.01130 3.12546 A85 3.15143 -0.00061 0.00000 -0.02827 -0.02827 3.12316 D1 0.00193 -0.00014 0.00000 0.00983 0.00989 0.01182 D2 -3.13487 -0.00012 -0.00000 0.00984 0.00987 -3.12500 D3 0.00301 0.00009 -0.00000 -0.01312 -0.01301 -0.01000 D4 -3.11985 0.00005 -0.00000 -0.00836 -0.00829 -3.12815 D5 1.22540 -0.00008 0.00001 0.00938 0.00931 1.23471 D6 -0.87733 0.00019 0.00001 0.02675 0.02670 -0.85064 D7 -2.97176 -0.00004 0.00001 -0.01234 -0.01219 -2.98395 D8 0.01276 -0.00023 0.00000 -0.01522 -0.01538 -0.00261 D9 3.05833 -0.00026 0.00000 -0.02467 -0.02517 3.03316 D10 -0.01613 0.00031 -0.00000 0.00790 0.00791 -0.00822 D11 -3.13867 0.00004 -0.00000 -0.04006 -0.04108 3.10344 D12 -3.05325 0.00031 -0.00000 0.01428 0.01433 -3.03892 D13 0.10740 0.00004 -0.00000 -0.03367 -0.03466 0.07273 D14 -1.38495 -0.00001 0.00000 -0.00172 -0.00159 -1.38654 D15 2.76509 -0.00000 0.00000 0.00519 0.00535 2.77044 D16 0.72594 -0.00006 0.00000 0.00194 0.00206 0.72801 D17 1.64118 -0.00001 0.00000 -0.01124 -0.01139 1.62980 D18 -0.49196 -0.00001 0.00000 -0.00434 -0.00445 -0.49641 D19 -2.53111 -0.00006 0.00000 -0.00758 -0.00773 -2.53884 D20 -0.00591 0.00009 -0.00000 0.01847 0.01884 0.01294 D21 3.12686 0.00010 -0.00000 0.00562 0.00568 3.13253 D22 -0.00325 0.00009 -0.00000 -0.01414 -0.01443 -0.01768 D23 -3.13583 0.00008 -0.00000 -0.00102 -0.00097 -3.13680 D24 0.01142 -0.00024 0.00000 0.00322 0.00340 0.01482 D25 3.13289 0.00005 0.00000 0.05521 0.05317 -3.09713 D26 -0.00632 0.00014 -0.00000 -0.00352 -0.00353 -0.00985 D27 3.13044 0.00012 0.00000 -0.00351 -0.00350 3.12694 D28 0.00880 -0.00007 0.00000 -0.00688 -0.00691 0.00188 D29 -3.13986 -0.00009 0.00000 -0.00417 -0.00415 3.13918 D30 1.16784 0.00020 0.00000 0.00117 0.00120 1.16904 D31 -3.00041 0.00004 0.00000 -0.00744 -0.00767 -3.00808 D32 -0.88183 0.00018 0.00000 -0.01384 -0.01366 -0.89549 D33 -3.01121 0.00017 0.00000 0.00384 0.00389 -3.00732 D34 -0.89627 0.00000 0.00000 -0.00477 -0.00499 -0.90126 D35 1.22231 0.00015 0.00000 -0.01117 -0.01098 1.21133 D36 -0.92867 0.00017 0.00000 -0.00443 -0.00439 -0.93306 D37 1.18627 0.00001 0.00000 -0.01304 -0.01326 1.17300 D38 -2.97834 0.00015 0.00000 -0.01944 -0.01925 -2.99759 D39 -0.99418 -0.00005 -0.00000 0.00591 0.00549 -0.98868 D40 1.14531 -0.00007 -0.00000 -0.01323 -0.01277 1.13254 D41 -3.07958 -0.00015 -0.00000 -0.00943 -0.00935 -3.08893 D42 -3.10536 0.00018 -0.00000 0.00923 0.00864 -3.09671 D43 -0.96587 0.00015 -0.00000 -0.00991 -0.00961 -0.97549 D44 1.09242 0.00007 -0.00000 -0.00611 -0.00619 1.08623 D45 1.06176 0.00011 -0.00000 0.04876 0.04837 1.11013 D46 -3.08194 0.00008 -0.00000 0.02962 0.03012 -3.05183 D47 -1.02365 0.00000 -0.00000 0.03342 0.03354 -0.99012 D48 0.00518 0.00010 0.00000 0.02262 0.02294 0.02812 D49 -3.10868 0.00015 0.00000 0.02760 0.02790 -3.08077 D50 2.08907 0.00004 0.00000 0.02724 0.02722 2.11630 D51 -1.02479 0.00009 0.00000 0.03221 0.03219 -0.99260 D52 -2.08843 -0.00003 0.00000 -0.00197 -0.00225 -2.09067 D53 1.08090 0.00002 0.00000 0.00300 0.00272 1.08362 D54 1.02433 -0.00009 -0.00001 0.01515 0.01476 1.03909 D55 3.12155 -0.00010 -0.00001 0.00402 0.00354 3.12509 D56 -1.06686 -0.00010 -0.00001 0.03306 0.03298 -1.03388 D57 -1.11421 0.00005 -0.00001 -0.02407 -0.02391 -1.13812 D58 0.98301 0.00004 -0.00001 -0.03520 -0.03513 0.94788 D59 3.07777 0.00004 -0.00001 -0.00617 -0.00569 3.07209 D60 3.09488 0.00003 -0.00001 0.01173 0.01172 3.10660 D61 -1.09108 0.00002 -0.00001 0.00060 0.00049 -1.09059 D62 1.00369 0.00002 -0.00001 0.02964 0.02994 1.03362 D63 2.24035 -0.00002 0.00001 -0.01285 -0.01248 2.22787 D64 -0.89599 -0.00000 0.00000 -0.01287 -0.01252 -0.90851 D65 -1.89680 0.00012 0.00001 0.01768 0.01711 -1.87969 D66 1.25004 0.00014 0.00000 0.01766 0.01707 1.26712 D67 0.18722 0.00009 0.00001 -0.00731 -0.00706 0.18016 D68 -2.94912 0.00011 0.00000 -0.00733 -0.00710 -2.95622 D69 -0.00723 -0.00003 -0.00000 0.01412 0.01415 0.00693 D70 -3.14121 -0.00002 0.00000 0.01116 0.01116 -3.13005 D71 3.11364 0.00002 0.00000 0.00873 0.00878 3.12242 D72 -0.02034 0.00003 0.00000 0.00577 0.00579 -0.01456 D73 3.00881 0.00001 0.00000 -0.00098 -0.00098 3.00782 D74 -0.13260 -0.00001 0.00000 -0.00426 -0.00425 -0.13684 D75 -0.14078 -0.00000 0.00000 0.00224 0.00223 -0.13855 D76 3.00101 -0.00002 0.00000 -0.00104 -0.00104 2.99997 D77 3.13737 -0.00002 -0.00000 -0.00279 -0.00279 3.13458 D78 -0.01558 -0.00001 -0.00000 -0.00578 -0.00580 -0.02138 D79 -0.00441 0.00000 -0.00000 0.00044 0.00045 -0.00397 D80 3.12582 0.00001 -0.00000 -0.00255 -0.00256 3.12326 D81 -3.13908 0.00002 0.00000 0.00448 0.00449 -3.13459 D82 -0.00316 0.00001 0.00000 0.00137 0.00136 -0.00179 D83 0.00270 0.00000 0.00000 0.00129 0.00129 0.00399 D84 3.13862 -0.00001 0.00000 -0.00182 -0.00183 3.13679 D85 0.00317 -0.00002 0.00000 -0.00334 -0.00334 -0.00017 D86 3.13915 0.00001 -0.00000 -0.00031 -0.00029 3.13886 D87 -3.12720 -0.00002 0.00000 -0.00047 -0.00048 -3.12769 D88 0.00878 -0.00000 0.00000 0.00257 0.00257 0.01135 D89 3.13984 0.00004 0.00000 0.00454 0.00454 -3.13881 D90 -0.00016 0.00003 0.00000 0.00447 0.00447 0.00431 D91 0.00382 0.00002 0.00000 0.00147 0.00148 0.00530 D92 -3.13618 0.00000 0.00000 0.00141 0.00142 -3.13477 D93 -3.14152 -0.00004 -0.00000 -0.00282 -0.00282 3.13885 D94 0.00159 -0.00002 -0.00000 -0.00094 -0.00094 0.00066 D95 -0.00152 -0.00002 -0.00000 -0.00277 -0.00276 -0.00428 D96 -3.14159 -0.00000 -0.00000 -0.00089 -0.00089 3.14071 D97 0.00022 0.00001 -0.00000 -0.00011 -0.00010 0.00012 D98 -3.13565 0.00002 -0.00000 0.00299 0.00298 -3.13267 D99 3.14028 -0.00001 0.00000 -0.00201 -0.00200 3.13828 D100 0.00441 0.00000 0.00000 0.00109 0.00109 0.00549 D101 -3.12051 0.00001 0.00000 0.01176 0.01179 -3.10871 D102 0.01653 0.00001 0.00000 -0.00304 -0.00290 0.01363 D103 -0.00521 -0.00003 0.00000 0.00674 0.00674 0.00153 D104 3.13183 -0.00003 -0.00000 -0.00805 -0.00795 3.12388 D105 0.00256 0.00005 -0.00000 -0.01827 -0.01822 -0.01566 D106 3.11974 -0.00001 -0.00000 -0.01236 -0.01226 3.10748 D107 -3.11225 0.00010 -0.00000 -0.01377 -0.01379 -3.12604 D108 0.00493 0.00004 -0.00000 -0.00786 -0.00783 -0.00290 D109 -3.14086 0.00001 0.00000 -0.01132 -0.01136 3.13096 D110 0.00156 0.00001 0.00000 0.00066 0.00068 0.00223 D111 0.00532 0.00001 0.00000 0.00365 0.00375 0.00907 D112 -3.13545 0.00000 0.00000 0.01564 0.01578 -3.11966 D113 -3.13806 0.00001 -0.00000 0.00467 0.00472 -3.13334 D114 -0.00059 -0.00001 -0.00000 0.01117 0.01119 0.01060 D115 0.00271 0.00002 -0.00000 -0.00734 -0.00732 -0.00461 D116 3.14017 -0.00000 -0.00000 -0.00084 -0.00084 3.13933 D117 -0.00306 -0.00002 0.00000 0.00626 0.00624 0.00318 D118 3.13355 -0.00004 0.00000 0.00934 0.00933 -3.14030 D119 -3.14047 0.00001 0.00000 -0.00032 -0.00032 -3.14079 D120 -0.00386 -0.00001 0.00000 0.00276 0.00277 -0.00109 D121 3.11672 -0.00007 0.00000 0.00725 0.00728 3.12399 D122 -0.00078 -0.00001 0.00000 0.00131 0.00131 0.00053 D123 -0.02000 -0.00005 0.00000 0.00423 0.00424 -0.01576 D124 -3.13750 0.00000 0.00000 -0.00171 -0.00172 -3.13922 Item Value Threshold Converged? Maximum Force 0.000607 0.000002 NO RMS Force 0.000111 0.000001 NO Maximum Displacement 0.335143 0.000006 NO RMS Displacement 0.090038 0.000004 NO Predicted change in Energy=-9.049906D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.819282 8.144475 6.754583 2 9 0 -1.849776 10.879670 3.023469 3 9 0 2.345096 9.511009 -0.158323 4 8 0 1.244480 8.353479 4.457833 5 7 0 1.109969 11.315405 4.898696 6 7 0 2.384387 11.146882 5.335300 7 7 0 2.239331 12.977471 3.997662 8 7 0 -0.408724 7.267609 6.550019 9 7 0 3.413902 3.850558 12.185997 10 6 0 3.010339 12.165781 4.754405 11 6 0 1.051003 12.402909 4.103196 12 6 0 0.037733 10.354890 5.160656 13 6 0 0.091357 9.127753 4.201731 14 6 0 -1.169037 8.289011 4.426699 15 6 0 -1.192160 7.017978 3.576929 16 6 0 -1.342310 7.866234 5.861372 17 6 0 -2.113031 7.425821 8.130780 18 6 0 -0.834245 7.013068 7.842078 19 6 0 2.693607 4.378839 11.425963 20 6 0 0.070562 6.344383 8.768491 21 6 0 -0.254587 6.208453 10.126399 22 6 0 0.600132 5.568312 10.996932 23 6 0 1.816180 5.041221 10.526556 24 6 0 2.149509 5.178529 9.169447 25 6 0 1.287513 5.821021 8.305415 26 6 0 0.172633 9.648784 2.757701 27 6 0 1.241840 9.315831 1.913053 28 6 0 1.295467 9.838939 0.631471 29 6 0 0.331593 10.693039 0.128805 30 6 0 -0.737902 11.029676 0.956769 31 6 0 -0.798662 10.508234 2.240769 32 1 0 4.070024 12.331445 4.907256 33 1 0 0.159393 12.750271 3.590331 34 1 0 1.083572 7.928696 5.317995 35 1 0 -2.015975 8.925267 4.160788 36 1 0 -2.674365 7.328800 9.051466 37 1 0 -1.182041 6.618649 10.516593 38 1 0 0.348643 5.465593 12.049504 39 1 0 3.090093 4.772047 8.804545 40 1 0 1.548232 5.915654 7.257631 41 1 0 2.017984 8.668234 2.284732 42 1 0 0.414217 11.080480 -0.879094 43 1 0 -1.526681 11.693413 0.621812 44 1 0 -0.921912 10.875630 5.053891 45 1 0 0.127549 10.014346 6.195163 46 1 0 -0.314507 6.419891 3.840069 47 1 0 -2.088641 6.427810 3.764107 48 1 0 -1.141858 7.231518 2.502317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.726780 0.000000 3 F 8.736503 5.440035 0.000000 4 O 4.672570 4.244226 4.884683 0.000000 5 N 5.379417 3.530784 5.509522 2.997576 0.000000 6 N 6.173085 4.831574 5.732148 3.142043 1.357633 7 N 7.519842 4.697937 5.412925 4.752135 2.202222 8 N 2.573234 5.249778 7.590666 2.879138 4.627953 9 N 9.316146 12.691204 13.622235 9.203652 10.683483 10 C 7.359083 5.317043 5.623634 4.211871 2.086951 11 C 6.335868 3.449723 5.310207 4.069531 1.348689 12 C 3.948300 2.899251 5.858976 2.440460 1.463182 13 C 3.994460 2.868015 4.923037 1.412367 2.511802 14 C 2.857139 3.023900 5.904645 2.414578 3.817815 15 C 3.743529 3.956190 5.716598 2.914922 5.051212 16 C 1.748340 4.170373 7.248377 2.983087 4.340184 17 C 1.705630 6.171143 9.640132 5.062012 5.996912 18 C 2.530435 6.261063 8.964058 4.191767 5.563593 19 C 8.148236 11.554438 12.675027 8.151844 9.655520 20 C 3.955674 7.567153 9.741101 4.898604 6.384884 21 C 4.657787 8.649654 11.110388 6.243475 7.434503 22 C 6.027150 9.888817 11.959493 7.136677 8.395088 23 C 6.733906 10.189360 11.594197 6.937384 8.457951 24 C 6.270350 9.288182 10.286687 5.753146 7.548589 25 C 4.966818 7.958106 9.293511 4.606417 6.467264 26 C 5.214362 2.382404 3.638924 2.391050 2.870555 27 C 6.426912 3.638228 2.354967 2.720668 3.595796 28 C 7.569338 4.086236 1.353896 4.104904 4.519245 29 C 7.766861 3.629363 2.352410 5.004736 4.872892 30 C 6.802292 2.351598 3.613123 4.832113 4.362919 31 C 5.481312 1.362139 4.078396 3.705775 3.370308 32 H 8.270785 6.379682 6.048994 4.899989 3.129591 33 H 6.332327 2.803078 5.415027 4.611047 2.162002 34 H 4.164447 4.751592 5.838255 0.972734 3.412669 35 H 2.825369 2.267335 6.165773 3.323513 4.003598 36 H 2.441720 7.044528 10.713414 6.124441 6.889100 37 H 4.377376 8.645755 11.608629 6.753237 7.672913 38 H 6.726689 10.752422 13.014694 8.171651 9.270058 39 H 7.106077 9.753266 10.165913 5.926791 7.873505 40 H 4.929085 7.356360 8.279972 3.724798 5.908803 41 H 6.607045 4.516165 2.604955 2.328035 3.829467 42 H 8.794809 4.516191 2.590568 6.050509 5.824270 43 H 7.202546 2.556272 4.512444 5.792197 5.038507 44 H 3.735181 2.232389 6.301008 3.377837 2.084713 45 H 3.534569 3.836436 6.748159 2.650345 2.082962 46 H 4.212183 4.786806 5.711010 2.559461 5.207292 47 H 3.524731 4.519364 6.674548 3.911413 5.950377 48 H 4.661439 3.752567 4.943069 3.282902 5.243233 6 7 8 9 10 6 N 0.000000 7 N 2.271866 0.000000 8 N 4.932116 6.791851 0.000000 9 N 10.061227 12.317832 7.619250 0.000000 10 C 1.329440 1.351278 6.237492 11.159497 0.000000 11 C 2.207623 1.324153 5.872738 12.002403 2.078293 12 C 2.482849 3.616285 3.414814 10.151860 3.504391 13 C 3.258811 4.413135 3.037215 10.130973 4.249179 14 C 4.649710 5.812289 2.475848 10.045392 5.709985 15 C 5.738589 6.889681 3.084696 10.264717 6.748876 16 C 4.992761 6.513547 1.305438 8.874012 6.217478 17 C 6.472076 8.175973 2.329914 7.731383 7.753454 18 C 5.807921 7.733078 1.383935 6.849661 7.131970 19 C 9.110334 11.372004 6.460982 1.172842 10.258970 20 C 6.340708 8.453533 2.450241 5.392257 7.657928 21 C 7.369320 9.465761 3.733104 4.822803 8.660705 22 C 8.146047 10.323390 4.866256 3.504548 9.397066 23 C 8.034370 10.285406 5.071475 2.593094 9.246789 24 C 7.097681 9.358361 4.215474 3.530124 8.309953 25 C 6.195926 8.406989 2.837473 4.843881 7.472200 26 C 3.712166 4.109611 4.515490 11.533344 4.286570 27 C 4.045978 4.329918 5.331137 11.837248 4.395803 28 C 5.002247 4.698139 6.674220 13.185430 5.035233 29 C 5.614939 4.881204 7.315301 14.201974 5.544442 30 C 5.379031 4.680263 6.748774 13.959685 5.455465 31 C 4.485064 4.291061 5.405861 12.687707 4.855339 32 H 2.104230 2.143863 6.957032 11.195358 1.083393 33 H 3.250596 2.131590 6.256364 12.793835 3.134420 34 H 3.471187 5.345015 2.044961 8.320523 4.688599 35 H 5.067370 5.878315 3.322575 10.938017 6.009754 36 H 7.347013 9.032874 3.375516 7.680524 8.612606 37 H 7.750490 9.728147 4.093028 5.618891 9.030478 38 H 9.027836 11.172965 5.836541 3.467389 10.256491 39 H 7.291927 9.547717 4.853086 3.519690 8.430736 40 H 5.635623 7.808602 2.481567 5.659872 6.889701 41 H 3.947647 4.642483 5.103267 11.099264 4.395099 42 H 6.519561 5.541874 8.390884 15.230446 6.297145 43 H 6.149157 5.218047 7.482059 14.820598 6.155161 44 H 3.329322 3.940407 3.939489 10.909531 4.149311 45 H 2.667456 4.250734 2.821005 9.202309 3.874911 46 H 5.644838 7.039090 2.841009 9.495106 6.701184 47 H 6.689265 7.853912 3.359865 10.385011 7.739806 48 H 5.982497 6.832603 4.113718 11.223168 6.830783 11 12 13 14 15 11 C 0.000000 12 C 2.517801 0.000000 13 C 3.414275 1.558293 0.000000 14 C 4.685871 2.502568 1.530586 0.000000 15 C 5.857151 3.893046 2.547341 1.529107 0.000000 16 C 5.422227 2.930687 2.530067 1.505673 2.441467 17 C 7.141705 4.693279 4.815945 3.918729 4.663893 18 C 6.825232 4.372430 4.310541 3.661274 4.280143 19 C 10.986663 9.056540 9.028478 8.899391 9.147217 20 C 7.709214 5.394601 5.348166 4.916232 5.385212 21 C 8.738124 6.475877 6.613901 6.136083 6.665578 22 C 9.717953 7.568999 7.687863 7.328037 7.769832 23 C 9.799975 7.758276 7.725166 7.527810 7.826557 24 C 8.891866 6.879296 6.671624 6.571263 6.769533 25 C 7.812543 5.657510 5.404210 5.212489 5.471751 26 C 3.188588 2.508183 1.537304 2.536655 3.074888 27 C 3.789880 3.616136 2.568468 3.631130 3.738044 28 C 4.322798 4.728808 3.834374 4.783285 4.777220 29 C 4.386000 5.051755 4.369961 5.148119 5.264737 30 C 3.871170 4.327773 3.851592 4.442695 4.813036 31 C 3.237234 3.041186 2.557974 3.136944 3.757932 32 H 3.125077 4.497817 5.156666 6.634755 7.595610 33 H 1.085660 2.866806 3.674381 4.729385 5.889487 34 H 4.636311 2.646687 1.915274 2.449180 3.006605 35 H 4.637204 2.694675 2.117434 1.092170 2.158081 36 H 8.006892 5.625931 5.865610 4.957468 5.680149 37 H 8.920527 6.643297 6.913366 6.314830 6.951151 38 H 10.571824 8.453290 8.664015 8.269353 8.750343 39 H 9.191879 7.332323 7.010741 7.048032 7.121086 40 H 7.230641 5.136703 4.666753 4.585907 4.719367 41 H 4.264934 3.877776 2.756435 3.858619 3.833816 42 H 5.193989 6.094818 5.452720 6.200841 6.240233 43 H 4.389518 4.983989 4.692172 5.118109 5.541148 44 H 2.669980 1.097036 2.192707 2.673021 4.139556 45 H 3.306710 1.092813 2.182001 2.790229 4.192254 46 H 6.142504 4.165603 2.761892 2.137280 1.094178 47 H 6.758265 4.679078 3.497656 2.179167 1.089501 48 H 5.840782 4.267746 2.829229 2.195968 1.096778 16 17 18 19 20 16 C 0.000000 17 C 2.436840 0.000000 18 C 2.215676 1.374412 0.000000 19 C 7.708127 6.576177 5.677071 0.000000 20 C 3.572615 2.518782 1.457414 4.219702 0.000000 21 C 4.703385 2.986351 2.490287 3.705159 1.402894 22 C 5.952101 4.361929 3.754712 2.445721 2.418405 23 C 6.302436 5.183123 4.256684 1.420408 2.799323 24 C 5.509983 4.929340 3.745694 2.455079 2.417023 25 C 4.131853 3.764250 2.477400 3.714137 1.403323 26 C 3.886555 6.247864 5.814783 10.453057 6.859963 27 C 4.936434 7.313510 6.690753 10.815589 7.562964 28 C 6.180720 8.583742 8.032065 12.177378 8.939990 29 C 6.607201 8.982344 8.625308 13.155760 9.675904 30 C 5.867521 8.145256 7.971820 12.869068 9.144867 31 C 4.514917 6.776508 6.602432 11.581589 7.791300 32 H 7.081088 8.525634 7.807059 10.374585 8.170053 33 H 5.591651 7.357266 7.209728 11.743094 8.237514 34 H 2.486777 4.287530 3.299604 7.245755 3.929651 35 H 2.113613 4.244831 4.313338 9.779209 5.678514 36 H 3.498557 1.082668 2.224488 6.569295 2.929808 37 H 4.822161 2.685213 2.725722 4.567752 2.167971 38 H 6.849480 5.025806 4.636414 2.658702 3.408027 39 H 6.154872 5.879539 4.620492 2.680232 3.404572 40 H 3.756265 4.055593 2.687394 4.587884 2.156389 41 H 4.972639 7.265340 6.462111 10.120152 7.157645 42 H 7.671417 10.045961 9.703676 14.195845 10.752888 43 H 6.491093 8.656833 8.632343 13.712896 9.875814 44 H 3.144078 4.773593 4.764563 9.792016 5.942682 45 H 2.624172 3.932845 3.555987 8.105854 4.482621 46 H 2.689601 4.759915 4.078978 8.411922 4.944019 47 H 2.650396 4.479337 4.306494 9.261329 5.450961 48 H 3.424368 5.714939 5.353073 10.123242 6.443750 21 22 23 24 25 21 C 0.000000 22 C 1.377735 0.000000 23 C 2.410526 1.406362 0.000000 24 C 2.784992 2.427386 1.404175 0.000000 25 C 2.417469 2.789376 2.412685 1.379270 0.000000 26 C 8.143470 9.204236 9.180741 8.062364 6.831681 27 C 8.908094 9.847464 9.632995 8.402165 7.285470 28 C 10.282838 11.232299 11.009176 9.764519 8.662167 29 C 10.973012 12.018783 11.927292 10.744666 9.565944 30 C 10.371109 11.507464 11.574359 10.489097 9.232280 31 C 8.998182 10.150362 10.265471 9.225185 7.943677 32 H 9.134153 9.739830 9.476483 8.545107 7.853374 33 H 9.256724 10.326303 10.501697 9.613447 8.456901 34 H 5.279266 6.168910 6.000278 4.851115 3.661770 35 H 6.787641 8.052703 8.384166 7.515049 6.142255 36 H 2.875063 4.196009 5.251087 5.282740 4.304238 37 H 1.086593 2.123694 3.387878 3.871431 3.409430 38 H 2.148037 1.087063 2.157111 3.408849 3.876340 39 H 3.872653 3.411819 2.158850 1.087695 2.144475 40 H 3.400841 3.873231 3.394452 2.135399 1.083873 41 H 8.526831 9.355333 9.006866 7.719757 6.699913 42 H 12.054244 13.094218 12.981795 11.782081 10.619781 43 H 11.047180 12.234514 12.390737 11.358704 10.071863 44 H 6.925186 8.111966 8.455032 7.669967 6.403362 45 H 5.485021 6.561063 6.807674 6.026592 4.835561 46 H 6.290170 7.265153 7.151900 6.001219 4.781676 47 H 6.625001 7.764149 7.931015 6.981427 5.691229 48 H 7.743419 8.829455 8.828126 7.713526 6.447270 26 27 28 29 30 26 C 0.000000 27 C 1.402673 0.000000 28 C 2.412005 1.385269 0.000000 29 C 2.833166 2.430801 1.382466 0.000000 30 C 2.445259 2.787674 2.378710 1.393796 0.000000 31 C 1.396168 2.385974 2.724550 2.402504 1.387174 32 H 5.196818 5.104684 5.673896 6.284413 6.357445 33 H 3.211335 3.972446 4.303646 4.030387 3.271275 34 H 3.216150 3.680057 5.065317 5.927458 5.652800 35 H 2.698544 3.977212 4.925091 4.989287 4.040761 36 H 7.286920 8.381043 9.641404 9.998388 9.108814 37 H 8.439033 9.336535 10.687560 11.260456 10.537773 38 H 10.191549 10.879787 12.263528 13.016511 12.457463 39 H 8.298100 8.458999 9.782291 10.859831 10.742396 40 H 6.006488 6.341891 7.704677 8.667397 8.430925 41 H 2.142545 1.076999 2.150780 3.404669 3.864558 42 H 3.915915 3.405148 2.144722 1.082957 2.168029 43 H 3.410308 3.871035 3.376934 2.167253 1.083935 44 H 2.824123 4.120638 5.054631 5.085379 4.104144 45 H 3.457140 4.479512 5.687659 6.107615 5.405615 46 H 3.440142 3.810784 4.957520 5.696553 5.453696 47 H 4.062128 4.781126 5.735973 6.104517 5.557230 48 H 2.763383 3.220809 4.029796 4.448229 4.120425 31 32 33 34 35 31 C 0.000000 32 H 5.842804 0.000000 33 H 2.786740 4.147618 0.000000 34 H 4.434652 5.335898 5.204471 0.000000 35 H 2.770218 7.014175 4.437151 3.455354 0.000000 36 H 7.746783 9.364172 8.200398 5.331113 5.186609 37 H 9.152328 9.575223 9.347157 5.820193 6.812649 38 H 11.088544 10.583020 11.165122 7.205568 8.932670 39 H 9.545125 8.561170 9.971414 5.113374 8.055162 40 H 7.195040 7.283274 7.879718 2.833802 5.599265 41 H 3.364674 4.950517 4.671400 3.258946 4.456286 42 H 3.395893 6.957850 4.777959 6.984675 5.995931 43 H 2.134405 7.077798 3.573780 6.560538 4.519558 44 H 2.839687 5.201954 2.612567 3.574373 2.408012 45 H 4.091335 4.750870 3.777758 2.456286 3.149518 46 H 4.416641 7.437035 6.353005 2.532861 3.045450 47 H 4.542517 8.607488 6.712479 3.837989 2.529808 48 H 3.305005 7.678327 5.773532 3.656041 2.526538 36 37 38 39 40 36 H 0.000000 37 H 2.208606 0.000000 38 H 4.647403 2.454048 0.000000 39 H 6.310858 4.959050 4.304221 0.000000 40 H 4.800536 4.309226 4.960204 2.465384 0.000000 41 H 8.342716 9.066670 10.411263 7.670571 5.703252 42 H 11.055788 12.341703 14.095386 11.862946 9.704004 43 H 9.561700 11.125588 13.148944 11.669492 9.320498 44 H 5.624207 6.930416 8.934283 8.210805 5.963174 45 H 4.818853 5.649826 7.417098 6.562564 4.466145 46 H 5.792556 6.735584 8.291277 6.241211 3.924765 47 H 5.395463 6.815748 8.689881 7.413964 5.068911 48 H 6.726767 8.037776 9.822875 7.979755 5.619705 41 42 43 44 45 41 H 0.000000 42 H 4.289614 0.000000 43 H 4.947895 2.528930 0.000000 44 H 4.602590 6.085023 4.547289 0.000000 45 H 4.547223 7.159883 6.051280 1.773607 0.000000 46 H 3.593694 6.672528 6.295759 4.657888 4.319952 47 H 4.906365 7.033558 6.157629 4.775762 4.866700 48 H 3.477945 5.354420 4.857252 4.454038 4.795063 46 47 48 46 H 0.000000 47 H 1.775777 0.000000 48 H 1.769980 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): 0.2482560 0.0681043 0.0634379 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7687121253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.040595 0.020750 -0.028595 Rot= 0.999999 -0.000707 -0.000252 0.001070 Ang= -0.15 deg. B after Tr= -0.031713 0.021023 -0.029594 Rot= 0.999999 -0.000734 -0.000168 0.000849 Ang= -0.13 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= 39748800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3453. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1338 867. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3453. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2387 2220. Error on total polarization charges = 0.00822 SCF Done: E(RM06L) = -1795.28117046 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001227876 0.003695379 -0.005318196 2 9 0.000646686 0.000316422 -0.001968598 3 9 -0.003802768 0.000499731 0.003139430 4 8 -0.000757054 0.003778941 -0.002816585 5 7 -0.009755539 -0.000282728 -0.001096021 6 7 0.001303153 -0.004183060 0.000471343 7 7 -0.002692722 0.000452198 -0.003484182 8 7 -0.005302780 0.001496909 0.005101436 9 7 -0.004968145 0.002910143 -0.005728848 10 6 0.001925006 -0.003084397 0.006308939 11 6 0.000384421 0.006414197 -0.006209527 12 6 0.007770158 0.002542146 -0.000258725 13 6 0.010447270 0.010289580 -0.002180118 14 6 -0.018059620 -0.008966278 -0.000818455 15 6 0.007411120 0.000804317 -0.004725257 16 6 0.000633383 0.006442141 -0.000933025 17 6 0.001196821 -0.001166726 -0.001894544 18 6 0.004194563 -0.001047985 0.000666958 19 6 0.006731972 -0.003278794 0.007047157 20 6 0.000831760 -0.000421588 -0.000186257 21 6 -0.002223815 0.001694310 -0.000247464 22 6 0.004273097 -0.003565613 0.004395756 23 6 -0.002444671 0.001219123 -0.001978158 24 6 0.005671483 -0.003880150 0.003158951 25 6 -0.002081877 0.001087261 -0.000451152 26 6 0.000396849 -0.006385341 0.003086085 27 6 -0.007723243 0.002897551 0.007273729 28 6 0.007748918 -0.002238676 -0.002584511 29 6 -0.005184907 0.001691275 0.002271451 30 6 0.000394926 -0.000314689 -0.000296727 31 6 0.001042163 -0.001571622 -0.003452835 32 1 -0.001309636 -0.000583069 0.000381104 33 1 -0.000671314 -0.003185016 0.004898836 34 1 0.002185280 -0.001440901 0.000276927 35 1 -0.003006715 -0.000793380 -0.000394521 36 1 0.001311022 -0.000522196 -0.001653396 37 1 0.000454516 -0.000050934 -0.001136133 38 1 -0.000278408 0.000478951 -0.001557340 39 1 -0.001506474 0.000606224 0.000671132 40 1 -0.000734584 0.000599124 -0.000340874 41 1 0.003682944 -0.002998093 0.000477790 42 1 -0.000089679 0.000318972 -0.000226558 43 1 0.000092729 0.000250949 -0.000346816 44 1 0.004965689 -0.000252739 0.000691058 45 1 0.001329710 0.000029795 0.000065661 46 1 -0.001676466 -0.001918945 -0.001543614 47 1 -0.001289270 -0.000147263 0.001052803 48 1 -0.000238077 0.001764547 0.002391888 ------------------------------------------------------------------- Cartesian Forces: Max 0.018059620 RMS 0.003723252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011150402 RMS 0.002668425 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01880 -0.00283 -0.00003 0.00000 0.00000 Eigenvalues --- 0.00005 0.00212 0.00350 0.00537 0.00961 Eigenvalues --- 0.00996 0.01098 0.01389 0.01567 0.01808 Eigenvalues --- 0.01819 0.01848 0.01969 0.02043 0.02050 Eigenvalues --- 0.02121 0.02132 0.02158 0.02174 0.02185 Eigenvalues --- 0.02199 0.02209 0.02218 0.02225 0.02230 Eigenvalues --- 0.02241 0.02247 0.02274 0.02318 0.02461 Eigenvalues --- 0.02938 0.03249 0.03354 0.04129 0.04572 Eigenvalues --- 0.04998 0.05263 0.05669 0.05811 0.05851 Eigenvalues --- 0.06244 0.06885 0.08178 0.08815 0.10993 Eigenvalues --- 0.12129 0.13757 0.14288 0.14766 0.15553 Eigenvalues --- 0.15776 0.15945 0.15984 0.15998 0.16001 Eigenvalues --- 0.16008 0.16008 0.16028 0.16042 0.16172 Eigenvalues --- 0.16754 0.17920 0.18453 0.19721 0.20599 Eigenvalues --- 0.21252 0.22052 0.22288 0.22707 0.22961 Eigenvalues --- 0.23385 0.23587 0.24155 0.24400 0.24787 Eigenvalues --- 0.24950 0.24991 0.25058 0.25267 0.25842 Eigenvalues --- 0.26183 0.26762 0.28684 0.29665 0.29970 Eigenvalues --- 0.30626 0.32416 0.33614 0.34204 0.34373 Eigenvalues --- 0.34426 0.34520 0.34614 0.34840 0.35205 Eigenvalues --- 0.35278 0.35377 0.35401 0.35480 0.35516 Eigenvalues --- 0.35682 0.35766 0.35951 0.36119 0.36724 Eigenvalues --- 0.37416 0.38460 0.39005 0.40516 0.41506 Eigenvalues --- 0.42218 0.42678 0.43168 0.43723 0.45147 Eigenvalues --- 0.45733 0.46386 0.46712 0.46925 0.47158 Eigenvalues --- 0.47959 0.48579 0.48907 0.49191 0.50685 Eigenvalues --- 0.51670 0.53090 0.53755 0.55153 0.57363 Eigenvalues --- 0.62108 0.63338 1.73808 RFO step: Lambda=-1.87964673D-02 EMin=-1.87962199D-02 I= 1 Eig= -1.88D-02 Dot1= 1.42D-05 I= 1 Stepn= 2.10D-01 RXN= 2.10D-01 EDone=F I= 2 Eig= -2.83D-03 Dot1= 3.01D-05 I= 2 Stepn= 1.05D-01 RXN= 2.35D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 4.43D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.35D-01 in eigenvector direction(s). Step.Grad= -3.49D-05. Quartic linear search produced a step of -0.98725. Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.11346095 RMS(Int)= 0.00231180 Iteration 2 RMS(Cart)= 0.00484162 RMS(Int)= 0.00020837 Iteration 3 RMS(Cart)= 0.00001003 RMS(Int)= 0.00020832 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30388 -0.00389 -0.00961 -0.00931 -0.01894 3.28494 R2 3.22317 0.00559 0.01355 0.00343 0.01696 3.24014 R3 2.57407 -0.00155 -0.00202 0.00057 -0.00146 2.57261 R4 2.55849 -0.00490 -0.01329 -0.00602 -0.01931 2.53918 R5 2.66899 -0.00058 -0.00702 -0.00530 -0.01232 2.65667 R6 1.83820 0.00051 0.00119 0.00610 0.00729 1.84549 R7 2.56555 -0.00000 0.00174 -0.00203 -0.00028 2.56527 R8 2.54865 0.00025 0.00242 0.00022 0.00256 2.55121 R9 2.76501 -0.01107 -0.03320 -0.00196 -0.03516 2.72986 R10 2.51228 -0.00235 -0.00562 -0.00195 -0.00748 2.50480 R11 2.55355 0.00660 0.01539 -0.00179 0.01366 2.56721 R12 2.50229 -0.00079 -0.00330 -0.01061 -0.01398 2.48830 R13 2.46692 0.00225 0.00313 0.00186 0.00500 2.47192 R14 2.61526 -0.00346 -0.00952 -0.00094 -0.01042 2.60484 R15 2.21635 -0.00808 -0.00702 -0.00955 -0.01657 2.19978 R16 2.04732 -0.00131 -0.00377 -0.00055 -0.00432 2.04299 R17 2.05160 -0.00278 -0.00680 -0.00410 -0.01090 2.04070 R18 2.94475 -0.00071 -0.01413 0.03206 0.01793 2.96268 R19 2.07310 -0.00453 -0.00894 0.00302 -0.00592 2.06718 R20 2.06512 0.00016 -0.00010 -0.00676 -0.00687 2.05825 R21 2.89239 0.01115 0.06577 -0.02165 0.04412 2.93651 R22 2.90508 -0.00962 -0.03371 -0.00136 -0.03507 2.87001 R23 2.88959 0.00109 -0.00298 0.00610 0.00312 2.89271 R24 2.84531 -0.00265 -0.01046 0.01198 0.00152 2.84683 R25 2.06390 0.00197 0.00431 0.00160 0.00590 2.06980 R26 2.06770 -0.00067 -0.00343 0.00208 -0.00135 2.06634 R27 2.05886 0.00132 0.00519 0.00048 0.00567 2.06453 R28 2.07261 -0.00201 -0.00691 -0.00053 -0.00744 2.06517 R29 2.59726 0.00095 0.00170 -0.00394 -0.00221 2.59505 R30 2.04595 -0.00204 -0.00411 -0.00031 -0.00442 2.04153 R31 2.75411 0.00581 0.01201 0.00050 0.01251 2.76662 R32 2.68418 0.00210 0.00683 0.00412 0.01095 2.69513 R33 2.65109 0.00143 0.00218 -0.00565 -0.00347 2.64761 R34 2.65190 0.00071 0.00044 -0.00679 -0.00636 2.64554 R35 2.60354 0.00544 0.01069 0.00238 0.01306 2.61661 R36 2.05336 -0.00081 -0.00191 0.00094 -0.00096 2.05240 R37 2.65764 -0.00066 -0.00358 -0.00437 -0.00795 2.64969 R38 2.05425 -0.00149 -0.00435 -0.00078 -0.00513 2.04912 R39 2.65351 -0.00095 -0.00209 -0.00501 -0.00710 2.64641 R40 2.60644 0.00555 0.01045 0.00315 0.01361 2.62005 R41 2.05544 -0.00176 -0.00529 -0.00101 -0.00629 2.04915 R42 2.04822 0.00020 0.00128 0.00056 0.00184 2.05007 R43 2.65067 -0.00704 -0.01302 0.00233 -0.01069 2.63997 R44 2.63838 0.00075 -0.00194 -0.00635 -0.00827 2.63011 R45 2.61778 -0.00006 0.00265 -0.00319 -0.00056 2.61721 R46 2.03523 0.00462 0.01035 0.00147 0.01182 2.04705 R47 2.61248 0.00331 0.00821 0.00112 0.00931 2.62180 R48 2.63389 -0.00331 -0.00573 -0.00105 -0.00677 2.62712 R49 2.04649 0.00032 0.00151 0.00039 0.00190 2.04839 R50 2.62138 -0.00172 -0.00377 0.00195 -0.00179 2.61959 R51 2.04834 0.00019 0.00011 0.00073 0.00084 2.04918 A1 1.56616 -0.00295 -0.00615 0.00463 -0.00190 1.56425 A2 1.83868 0.00474 0.02022 -0.03054 -0.01032 1.82836 A3 1.90797 0.00396 0.00716 -0.01081 -0.00381 1.90415 A4 2.15176 -0.00748 -0.02966 -0.02724 -0.05679 2.09497 A5 2.21791 0.00354 0.02331 0.03800 0.06140 2.27931 A6 1.77861 -0.00208 -0.00386 0.01489 0.01104 1.78965 A7 1.77907 -0.00033 -0.00017 0.01112 0.01077 1.78984 A8 1.93580 0.00526 0.01871 0.00500 0.02348 1.95928 A9 2.02241 0.00061 0.00098 -0.01743 -0.01655 2.00586 A10 2.11307 -0.00096 0.00042 0.00806 0.00832 2.12139 A11 2.14748 0.00036 -0.00122 0.00842 0.00705 2.15453 A12 1.93655 -0.00214 -0.00407 0.00152 -0.00241 1.93413 A13 2.18039 -0.00374 -0.04433 0.00079 -0.04303 2.13736 A14 2.16583 0.00591 0.04863 -0.00347 0.04562 2.21145 A15 1.96228 0.00245 0.00551 0.01508 0.02008 1.98236 A16 1.88810 -0.00216 -0.00925 0.03001 0.02024 1.90833 A17 1.89001 -0.00124 -0.00587 -0.02191 -0.02776 1.86225 A18 1.92199 0.00162 0.00772 0.00520 0.01231 1.93430 A19 1.91167 -0.00137 -0.00246 -0.03613 -0.03858 1.87309 A20 1.88804 0.00061 0.00405 0.00792 0.01231 1.90035 A21 1.92647 -0.00314 -0.00694 -0.01719 -0.02397 1.90250 A22 1.92331 0.00392 0.00227 0.01564 0.01765 1.94096 A23 1.88911 -0.00423 -0.02507 -0.00617 -0.03095 1.85815 A24 1.88888 0.00002 0.01623 -0.00269 0.01382 1.90270 A25 1.88910 0.00689 0.03321 0.02912 0.06255 1.95165 A26 1.94693 -0.00345 -0.01981 -0.01880 -0.03888 1.90805 A27 1.96738 -0.00341 -0.02990 0.00909 -0.02110 1.94629 A28 1.97000 -0.00669 -0.04511 0.01516 -0.03024 1.93976 A29 1.85829 0.00452 0.02213 0.00035 0.02231 1.88060 A30 1.86961 0.00840 0.05560 -0.00672 0.04951 1.91912 A31 1.91475 -0.00224 -0.00920 -0.01234 -0.02123 1.89352 A32 1.88213 -0.00067 0.00686 -0.00689 0.00032 1.88245 A33 1.88449 0.00502 0.04009 -0.01219 0.02783 1.91232 A34 1.94683 -0.00166 -0.01353 0.00625 -0.00704 1.93979 A35 1.96272 -0.00361 -0.03138 0.00377 -0.02741 1.93531 A36 1.89927 -0.00134 -0.00514 -0.00276 -0.00794 1.89133 A37 1.88101 -0.00022 0.00924 -0.01258 -0.00345 1.87757 A38 1.88760 0.00187 0.00144 0.01645 0.01835 1.90595 A39 1.99064 0.00000 -0.00392 -0.00491 -0.00904 1.98160 A40 2.14044 0.00038 0.00057 0.01101 0.01168 2.15212 A41 2.15209 -0.00038 0.00335 -0.00608 -0.00263 2.14946 A42 1.92017 0.00438 0.01155 -0.00287 0.00837 1.92855 A43 2.10506 -0.00162 -0.00251 0.00242 -0.00012 2.10495 A44 2.25766 -0.00274 -0.00894 0.00100 -0.00797 2.24969 A45 2.01192 -0.00668 -0.02013 -0.00133 -0.02161 1.99030 A46 2.07940 0.00283 0.00833 0.00136 0.00972 2.08912 A47 2.19186 0.00385 0.01179 -0.00008 0.01174 2.20360 A48 2.11278 0.00157 0.00343 -0.00271 0.00072 2.11350 A49 2.09409 0.00081 0.00223 0.00097 0.00320 2.09728 A50 2.07631 -0.00238 -0.00565 0.00173 -0.00393 2.07238 A51 2.10928 0.00080 0.00199 -0.00031 0.00167 2.11094 A52 2.10462 -0.00134 -0.00798 -0.00114 -0.00911 2.09551 A53 2.06920 0.00054 0.00603 0.00142 0.00745 2.07665 A54 2.09351 0.00023 -0.00093 -0.00183 -0.00276 2.09075 A55 2.10853 -0.00086 -0.00768 0.00256 -0.00511 2.10342 A56 2.08114 0.00062 0.00860 -0.00072 0.00788 2.08902 A57 2.09108 0.00075 0.00528 -0.00845 -0.00317 2.08791 A58 2.10708 -0.00088 -0.00866 0.00597 -0.00269 2.10438 A59 2.08503 0.00013 0.00338 0.00248 0.00587 2.09089 A60 2.09744 -0.00041 -0.00431 -0.00205 -0.00636 2.09109 A61 2.08630 0.00011 0.00328 0.00023 0.00351 2.08981 A62 2.09944 0.00030 0.00103 0.00181 0.00284 2.10228 A63 2.10479 0.00161 0.00554 -0.00005 0.00549 2.11028 A64 2.08867 -0.00181 -0.00901 0.00201 -0.00699 2.08168 A65 2.08969 0.00020 0.00349 -0.00199 0.00150 2.09119 A66 2.12408 -0.01031 -0.01863 -0.00627 -0.02494 2.09914 A67 2.11723 0.00946 0.01800 0.00740 0.02536 2.14259 A68 2.04144 0.00085 0.00075 -0.00092 -0.00015 2.04130 A69 2.09090 0.00016 0.00165 0.00252 0.00419 2.09509 A70 2.07630 0.00107 0.01286 -0.00884 0.00405 2.08035 A71 2.11582 -0.00123 -0.01435 0.00601 -0.00831 2.10751 A72 2.06944 -0.00026 0.00068 0.00263 0.00334 2.07277 A73 2.06924 0.00127 0.00550 -0.00017 0.00536 2.07460 A74 2.14444 -0.00101 -0.00611 -0.00254 -0.00866 2.13578 A75 2.05807 0.00035 0.00444 0.00060 0.00504 2.06311 A76 2.10161 0.00004 -0.00174 -0.00155 -0.00328 2.09833 A77 2.12351 -0.00039 -0.00270 0.00094 -0.00176 2.12175 A78 2.08595 -0.00114 -0.00596 -0.00016 -0.00608 2.07987 A79 2.12082 0.00018 -0.00014 0.00204 0.00188 2.12270 A80 2.07641 0.00095 0.00609 -0.00189 0.00417 2.08058 A81 2.08512 0.00143 -0.00684 0.00064 -0.00637 2.07875 A82 2.05236 -0.00222 0.00150 -0.00150 -0.00017 2.05219 A83 2.14556 0.00078 0.00523 0.00045 0.00561 2.15117 A84 3.12546 0.00109 0.01115 -0.00615 0.00500 3.13046 A85 3.12316 0.00133 0.02791 -0.02449 0.00342 3.12658 D1 0.01182 -0.00095 -0.00976 -0.03464 -0.04410 -0.03228 D2 -3.12500 -0.00085 -0.00975 -0.03811 -0.04760 3.11059 D3 -0.01000 0.00090 0.01284 0.03057 0.04374 0.03374 D4 -3.12815 0.00047 0.00819 0.00837 0.01669 -3.11146 D5 1.23471 -0.00112 -0.00918 0.00253 -0.00683 1.22788 D6 -0.85064 -0.00164 -0.02635 0.00681 -0.01973 -0.87036 D7 -2.98395 0.00289 0.01205 0.02424 0.03666 -2.94730 D8 -0.00261 0.00066 0.01518 -0.03462 -0.01948 -0.02209 D9 3.03316 0.00123 0.02485 -0.03235 -0.00748 3.02568 D10 -0.00822 -0.00003 -0.00781 0.01092 0.00307 -0.00515 D11 3.10344 0.00096 0.04056 -0.03068 0.01088 3.11432 D12 -3.03892 0.00023 -0.01414 0.01373 -0.00081 -3.03973 D13 0.07273 0.00121 0.03422 -0.02787 0.00701 0.07974 D14 -1.38654 0.00127 0.00157 0.03256 0.03423 -1.35231 D15 2.77044 -0.00085 -0.00528 -0.00437 -0.00999 2.76045 D16 0.72801 0.00026 -0.00204 -0.01813 -0.02014 0.70787 D17 1.62980 0.00178 0.01124 0.03116 0.04264 1.67244 D18 -0.49641 -0.00035 0.00439 -0.00578 -0.00158 -0.49799 D19 -2.53884 0.00077 0.00764 -0.01954 -0.01173 -2.55057 D20 0.01294 -0.00116 -0.01860 0.04935 0.03024 0.04318 D21 3.13253 -0.00022 -0.00560 0.00286 -0.00283 3.12970 D22 -0.01768 0.00113 0.01425 -0.04333 -0.02872 -0.04640 D23 -3.13680 0.00019 0.00096 0.00419 0.00505 -3.13175 D24 0.01482 -0.00065 -0.00336 0.01787 0.01442 0.02924 D25 -3.09713 -0.00143 -0.05249 0.05897 0.00806 -3.08907 D26 -0.00985 0.00060 0.00348 0.02756 0.03119 0.02134 D27 3.12694 0.00051 0.00346 0.03110 0.03472 -3.12153 D28 0.00188 0.00011 0.00682 -0.00315 0.00365 0.00553 D29 3.13918 -0.00010 0.00410 -0.01437 -0.01018 3.12899 D30 1.16904 -0.00226 -0.00119 -0.04327 -0.04452 1.12452 D31 -3.00808 0.00066 0.00758 -0.03615 -0.02892 -3.03700 D32 -0.89549 0.00053 0.01349 -0.04338 -0.02969 -0.92518 D33 -3.00732 -0.00224 -0.00383 0.00869 0.00499 -3.00233 D34 -0.90126 0.00068 0.00493 0.01581 0.02059 -0.88067 D35 1.21133 0.00055 0.01084 0.00859 0.01982 1.23115 D36 -0.93306 -0.00136 0.00433 -0.00061 0.00368 -0.92938 D37 1.17300 0.00157 0.01310 0.00651 0.01928 1.19228 D38 -2.99759 0.00144 0.01901 -0.00071 0.01851 -2.97908 D39 -0.98868 -0.00071 -0.00542 0.00075 -0.00433 -0.99301 D40 1.13254 0.00278 0.01260 0.01009 0.02255 1.15510 D41 -3.08893 0.00109 0.00922 0.01040 0.01976 -3.06917 D42 -3.09671 0.00075 -0.00854 0.01404 0.00558 -3.09114 D43 -0.97549 0.00425 0.00949 0.02338 0.03246 -0.94303 D44 1.08623 0.00255 0.00611 0.02369 0.02966 1.11589 D45 1.11013 -0.00567 -0.04776 -0.00886 -0.05634 1.05379 D46 -3.05183 -0.00218 -0.02974 0.00049 -0.02946 -3.08129 D47 -0.99012 -0.00387 -0.03311 0.00080 -0.03226 -1.02237 D48 0.02812 0.00000 -0.02264 0.03766 0.01536 0.04348 D49 -3.08077 -0.00032 -0.02754 0.02975 0.00256 -3.07821 D50 2.11630 -0.00224 -0.02687 0.03012 0.00334 2.11964 D51 -0.99260 -0.00256 -0.03178 0.02221 -0.00946 -1.00205 D52 -2.09067 0.00010 0.00222 0.03408 0.03584 -2.05483 D53 1.08362 -0.00022 -0.00268 0.02617 0.02304 1.10666 D54 1.03909 -0.00209 -0.01458 0.01010 -0.00436 1.03474 D55 3.12509 -0.00153 -0.00350 0.00266 -0.00060 3.12449 D56 -1.03388 -0.00292 -0.03256 0.03131 -0.00130 -1.03519 D57 -1.13812 0.00261 0.02359 -0.01038 0.01301 -1.12510 D58 0.94788 0.00317 0.03467 -0.01781 0.01677 0.96465 D59 3.07209 0.00179 0.00561 0.01083 0.01607 3.08816 D60 3.10660 -0.00009 -0.01157 0.00802 -0.00341 3.10319 D61 -1.09059 0.00047 -0.00049 0.00059 0.00034 -1.09025 D62 1.03362 -0.00092 -0.02956 0.02923 -0.00036 1.03326 D63 2.22787 0.00156 0.01233 -0.00309 0.00910 2.23697 D64 -0.90851 0.00166 0.01236 -0.00688 0.00529 -0.90322 D65 -1.87969 -0.00115 -0.01689 0.01371 -0.00288 -1.88257 D66 1.26712 -0.00105 -0.01685 0.00992 -0.00670 1.26042 D67 0.18016 0.00031 0.00698 -0.00789 -0.00098 0.17918 D68 -2.95622 0.00041 0.00702 -0.01169 -0.00480 -2.96102 D69 0.00693 -0.00079 -0.01397 -0.02265 -0.03656 -0.02964 D70 -3.13005 -0.00055 -0.01102 -0.01060 -0.02165 3.13149 D71 3.12242 -0.00029 -0.00867 0.00208 -0.00648 3.11594 D72 -0.01456 -0.00005 -0.00571 0.01413 0.00844 -0.00612 D73 3.00782 0.00007 0.00097 0.01221 0.01324 3.02107 D74 -0.13684 0.00010 0.00419 0.00540 0.00963 -0.12721 D75 -0.13855 -0.00020 -0.00220 -0.00027 -0.00251 -0.14106 D76 2.99997 -0.00016 0.00102 -0.00708 -0.00612 2.99385 D77 3.13458 0.00002 0.00275 -0.00841 -0.00566 3.12893 D78 -0.02138 0.00007 0.00572 -0.01059 -0.00486 -0.02623 D79 -0.00397 -0.00003 -0.00044 -0.00167 -0.00211 -0.00608 D80 3.12326 0.00003 0.00253 -0.00385 -0.00131 3.12195 D81 -3.13459 -0.00004 -0.00443 0.01036 0.00592 -3.12867 D82 -0.00179 0.00003 -0.00135 0.00730 0.00596 0.00416 D83 0.00399 -0.00000 -0.00127 0.00368 0.00241 0.00640 D84 3.13679 0.00007 0.00181 0.00062 0.00244 3.13923 D85 -0.00017 0.00009 0.00330 -0.00314 0.00017 0.00000 D86 3.13886 0.00000 0.00029 0.00087 0.00115 3.14001 D87 -3.12769 0.00005 0.00048 -0.00098 -0.00048 -3.12817 D88 0.01135 -0.00004 -0.00253 0.00303 0.00049 0.01184 D89 -3.13881 -0.00013 -0.00448 0.00767 0.00319 -3.13562 D90 0.00431 -0.00012 -0.00441 0.00596 0.00155 0.00586 D91 0.00530 -0.00004 -0.00146 0.00372 0.00225 0.00755 D92 -3.13477 -0.00003 -0.00140 0.00201 0.00060 -3.13417 D93 3.13885 0.00010 0.00278 -0.00569 -0.00292 3.13593 D94 0.00066 0.00003 0.00093 -0.00434 -0.00341 -0.00276 D95 -0.00428 0.00009 0.00273 -0.00398 -0.00126 -0.00554 D96 3.14071 0.00002 0.00087 -0.00262 -0.00175 3.13896 D97 0.00012 -0.00004 0.00010 -0.00085 -0.00076 -0.00064 D98 -3.13267 -0.00010 -0.00294 0.00219 -0.00075 -3.13342 D99 3.13828 0.00003 0.00197 -0.00222 -0.00026 3.13803 D100 0.00549 -0.00003 -0.00107 0.00082 -0.00025 0.00524 D101 -3.10871 -0.00020 -0.01164 0.00588 -0.00564 -3.11435 D102 0.01363 -0.00008 0.00286 -0.01204 -0.00919 0.00444 D103 0.00153 0.00028 -0.00665 0.01361 0.00693 0.00846 D104 3.12388 0.00039 0.00785 -0.00430 0.00338 3.12725 D105 -0.01566 -0.00001 0.01798 0.01896 0.03698 0.02132 D106 3.10748 -0.00007 0.01210 -0.00771 0.00447 3.11195 D107 -3.12604 -0.00010 0.01361 0.01152 0.02505 -3.10098 D108 -0.00290 -0.00016 0.00773 -0.01515 -0.00746 -0.01036 D109 3.13096 0.00021 0.01121 -0.00971 0.00154 3.13251 D110 0.00223 -0.00027 -0.00067 -0.00189 -0.00254 -0.00031 D111 0.00907 0.00007 -0.00370 0.00879 0.00501 0.01408 D112 -3.11966 -0.00042 -0.01558 0.01661 0.00093 -3.11873 D113 -3.13334 -0.00035 -0.00466 -0.00125 -0.00594 -3.13928 D114 0.01060 -0.00036 -0.01105 0.00424 -0.00682 0.00378 D115 -0.00461 0.00012 0.00722 -0.00906 -0.00187 -0.00648 D116 3.13933 0.00011 0.00083 -0.00357 -0.00275 3.13658 D117 0.00318 0.00001 -0.00616 0.00771 0.00155 0.00474 D118 -3.14030 -0.00005 -0.00921 0.00367 -0.00554 3.13735 D119 -3.14079 0.00002 0.00032 0.00215 0.00245 -3.13835 D120 -0.00109 -0.00004 -0.00274 -0.00190 -0.00465 -0.00573 D121 3.12399 -0.00001 -0.00718 -0.02167 -0.02887 3.09513 D122 0.00053 0.00002 -0.00129 0.00451 0.00325 0.00378 D123 -0.01576 0.00005 -0.00419 -0.01773 -0.02195 -0.03770 D124 -3.13922 0.00008 0.00170 0.00844 0.01017 -3.12905 Item Value Threshold Converged? Maximum Force 0.011150 0.000002 NO RMS Force 0.002668 0.000001 NO Maximum Displacement 0.520552 0.000006 NO RMS Displacement 0.114238 0.000004 NO Predicted change in Energy=-4.923671D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.858934 8.168717 6.746053 2 9 0 -1.861228 10.923457 2.934211 3 9 0 2.320294 9.289515 -0.112451 4 8 0 1.208557 8.428859 4.445138 5 7 0 1.082135 11.337633 4.994531 6 7 0 2.326954 11.053017 5.455159 7 7 0 2.344709 12.982472 4.273127 8 7 0 -0.445379 7.344001 6.537403 9 7 0 3.506632 3.906990 12.090010 10 6 0 3.049394 12.051891 4.968095 11 6 0 1.123887 12.489424 4.291503 12 6 0 0.005356 10.394949 5.191250 13 6 0 0.046050 9.180603 4.200466 14 6 0 -1.232352 8.320303 4.401163 15 6 0 -1.217679 7.076406 3.509131 16 6 0 -1.394811 7.916827 5.843482 17 6 0 -2.139865 7.406998 8.103476 18 6 0 -0.843933 7.049200 7.823596 19 6 0 2.775274 4.433925 11.353450 20 6 0 0.089014 6.389306 8.738772 21 6 0 -0.231576 6.204861 10.090126 22 6 0 0.646813 5.567065 10.949720 23 6 0 1.876290 5.096868 10.466664 24 6 0 2.211284 5.281438 9.119486 25 6 0 1.322567 5.922113 8.269770 26 6 0 0.123930 9.635030 2.753396 27 6 0 1.192657 9.236651 1.946695 28 6 0 1.275864 9.680086 0.637273 29 6 0 0.325489 10.520594 0.075849 30 6 0 -0.747918 10.918425 0.864660 31 6 0 -0.826961 10.469984 2.173962 32 1 0 4.109447 12.131704 5.164831 33 1 0 0.252914 12.904097 3.806102 34 1 0 1.051292 8.001667 5.309144 35 1 0 -2.095543 8.935473 4.125237 36 1 0 -2.699165 7.269854 9.017527 37 1 0 -1.174857 6.575043 10.480972 38 1 0 0.392168 5.429356 11.994709 39 1 0 3.163421 4.919584 8.747544 40 1 0 1.578729 6.058385 7.224443 41 1 0 1.960827 8.597561 2.364925 42 1 0 0.427487 10.850269 -0.951713 43 1 0 -1.520217 11.577298 0.483446 44 1 0 -0.952187 10.919601 5.124325 45 1 0 0.118933 9.995768 6.198259 46 1 0 -0.339732 6.468120 3.743344 47 1 0 -2.110684 6.467316 3.667607 48 1 0 -1.154709 7.354308 2.454091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807717 0.000000 3 F 8.667160 5.425590 0.000000 4 O 4.680424 4.234324 4.769518 0.000000 5 N 5.351811 3.616606 5.639954 2.962901 0.000000 6 N 6.072810 4.890075 5.840228 3.026080 1.357483 7 N 7.507696 4.870538 5.733395 4.696363 2.195453 8 N 2.559090 5.272582 7.460196 2.879235 4.545641 9 N 9.340270 12.722947 13.389512 9.174558 10.556442 10 C 7.290302 5.433622 5.828743 4.097380 2.093077 11 C 6.368374 3.633924 5.573654 4.064353 1.350043 12 C 3.946857 2.976186 5.891533 2.422785 1.444577 13 C 3.992851 2.877264 4.877017 1.405848 2.521267 14 C 2.857841 3.053497 5.825236 2.443718 3.848794 15 C 3.790057 3.942650 5.525482 2.931187 5.064940 16 C 1.738315 4.209659 7.152581 2.999178 4.307887 17 C 1.714607 6.258149 9.536159 5.063553 5.957912 18 C 2.544534 6.320668 8.832451 4.186903 5.486712 19 C 8.180531 11.597187 12.459961 8.132581 9.537492 20 C 3.978396 7.619376 9.577784 4.883487 6.284232 21 C 4.684290 8.725138 10.959913 6.235867 7.350937 22 C 6.060502 9.961405 11.791047 7.128464 8.303809 23 C 6.760292 10.230152 11.388287 6.914246 8.337990 24 C 6.298943 9.309960 10.065049 5.723744 7.414022 25 C 4.985369 7.976100 9.088260 4.574339 6.333471 26 C 5.195081 2.373518 3.627185 2.343770 2.973163 27 C 6.371005 3.625839 2.348284 2.625833 3.703464 28 C 7.529806 4.082063 1.343675 4.008732 4.665907 29 C 7.756512 3.621361 2.351650 4.924007 5.043163 30 C 6.827010 2.350005 3.608603 4.779703 4.536592 31 C 5.507155 1.361368 4.065268 3.669846 3.514693 32 H 8.170915 6.487255 6.255303 4.758590 3.134353 33 H 6.383630 3.025347 5.717894 4.620539 2.133959 34 H 4.169230 4.760245 5.715121 0.976592 3.350911 35 H 2.835376 2.329276 6.130494 3.357986 4.077215 36 H 2.448076 7.145466 10.612751 6.125383 6.857810 37 H 4.396082 8.736899 11.480638 6.748970 7.607714 38 H 6.754418 10.833077 12.853085 8.164528 9.186201 39 H 7.129628 9.751329 9.914971 5.886187 7.720636 40 H 4.937127 7.342229 8.051095 3.671609 5.752354 41 H 6.527503 4.510208 2.597192 2.218481 3.898066 42 H 8.789021 4.510430 2.592881 5.966515 6.001991 43 H 7.254711 2.559306 4.509830 5.749251 5.213402 44 H 3.719280 2.371280 6.386715 3.366587 2.080880 45 H 3.536367 3.928823 6.720851 2.591509 2.043849 46 H 4.272549 4.776994 5.468377 2.595035 5.224876 47 H 3.596036 4.522974 6.472033 3.933137 5.972839 48 H 4.689199 3.669947 4.733688 3.271690 5.227254 6 7 8 9 10 6 N 0.000000 7 N 2.262811 0.000000 8 N 4.755405 6.686097 0.000000 9 N 9.822352 12.034040 7.633012 0.000000 10 C 1.325481 1.358508 6.069628 10.829135 0.000000 11 C 2.205614 1.316754 5.829412 11.838597 2.087292 12 C 2.427451 3.607048 3.365052 10.096803 3.472955 13 C 3.206667 4.443345 3.012621 10.101066 4.225354 14 C 4.609479 5.877719 2.477098 10.052546 5.707846 15 C 5.671409 6.939446 3.136637 10.295426 6.715053 16 C 4.882419 6.489282 1.308082 8.895057 6.133189 17 C 6.345038 8.115965 2.308210 7.747608 7.637673 18 C 5.629793 7.614262 1.378421 6.855887 6.952611 19 C 8.877117 11.108286 6.483475 1.164073 9.943908 20 C 6.127045 8.276472 2.458260 5.391920 7.419348 21 C 7.178691 9.295738 3.737003 4.822234 8.437282 22 C 7.944101 10.121660 4.880463 3.497810 9.143588 23 C 7.797050 10.038031 5.087125 2.590189 8.943309 24 C 6.837528 9.100051 4.240185 3.520092 7.985957 25 C 5.937760 8.177200 2.854556 4.839948 7.173365 26 C 3.763446 4.294975 4.460004 11.464096 4.393682 27 C 4.110369 4.557486 5.228756 11.689594 4.527903 28 C 5.118765 5.026690 6.575067 13.018070 5.246607 29 C 5.764227 5.268323 7.241316 14.078334 5.805049 30 C 5.526811 5.044034 6.711785 13.902155 5.704603 31 C 4.588394 4.558352 5.381170 12.656260 5.033461 32 H 2.103601 2.152497 6.749258 10.768817 1.081105 33 H 3.232264 2.144729 6.233962 12.655345 3.145915 34 H 3.310494 5.249255 2.044790 8.293082 4.529132 35 H 5.080469 6.009651 3.327818 10.959362 6.073948 36 H 7.229430 8.976859 3.352024 7.698111 8.503628 37 H 7.587735 9.590612 4.083524 5.623509 8.844884 38 H 8.839381 10.976557 5.843760 3.467934 10.014595 39 H 7.011310 9.257476 4.877085 3.509305 8.072610 40 H 5.351313 7.565711 2.494363 5.658538 6.570850 41 H 3.963945 4.797504 4.977029 10.907257 4.460254 42 H 6.685588 5.959947 8.315207 15.092276 6.585014 43 H 6.308211 5.592303 7.465017 14.792403 6.420176 44 H 3.298487 3.981143 3.877958 10.843364 4.161626 45 H 2.558384 4.192924 2.732277 9.124827 3.785306 46 H 5.573401 7.065668 2.930034 9.540479 6.645651 47 H 6.626962 7.916087 3.431843 10.442527 7.713958 48 H 5.899901 6.872485 4.144478 11.245578 6.786898 11 12 13 14 15 11 C 0.000000 12 C 2.539189 0.000000 13 C 3.481137 1.567784 0.000000 14 C 4.790142 2.541716 1.553933 0.000000 15 C 5.949438 3.916385 2.550020 1.530757 0.000000 16 C 5.446203 2.920097 2.524424 1.506476 2.487345 17 C 7.142428 4.691576 4.812212 3.919799 4.697630 18 C 6.778204 4.341034 4.296746 3.671461 4.330709 19 C 10.839246 9.009937 9.008041 8.916238 9.190197 20 C 7.619751 5.351363 5.328171 4.928449 5.434031 21 C 8.657774 6.450733 6.604560 6.151500 6.711296 22 C 9.616575 7.541877 7.679258 7.348141 7.817724 23 C 9.661709 7.707143 7.700124 7.539528 7.867559 24 C 8.743393 6.815068 6.639916 6.584520 6.815848 25 C 7.680863 5.587360 5.367168 5.219679 5.518054 26 C 3.393119 2.556301 1.518743 2.506621 2.986236 27 C 4.010410 3.643965 2.529295 3.569983 3.594104 28 C 4.611819 4.781624 3.802403 4.723032 4.609173 29 C 4.720748 5.126948 4.345816 5.096713 5.102080 30 C 4.208913 4.422763 3.844217 4.414948 4.687751 31 C 3.516806 3.130880 2.555654 3.121842 3.667657 32 H 3.131171 4.456520 5.113726 6.606420 7.528323 33 H 1.079890 2.876759 3.750029 4.855026 6.017709 34 H 4.602264 2.614514 1.905143 2.478102 3.040458 35 H 4.798223 2.771324 2.156889 1.095294 2.146244 36 H 8.012175 5.632144 5.864405 4.956390 5.707421 37 H 8.864179 6.630667 6.908279 6.325608 6.989977 38 H 10.474701 8.431713 8.656898 8.286047 8.792578 39 H 9.017676 7.252601 6.967798 7.055405 7.161486 40 H 7.082887 5.041346 4.608882 4.581415 4.760232 41 H 4.422530 3.878478 2.715791 3.797306 3.704864 42 H 5.537428 6.174262 5.429385 6.148909 6.070234 43 H 4.724887 5.088099 4.691862 5.102881 5.431789 44 H 2.732768 1.093904 2.207738 2.712528 4.177259 45 H 3.296054 1.089179 2.158931 2.804052 4.188152 46 H 6.220833 4.199465 2.777652 2.158722 1.093461 47 H 6.864218 4.714384 3.506760 2.177873 1.092503 48 H 5.910796 4.252446 2.797678 2.174917 1.092842 16 17 18 19 20 16 C 0.000000 17 C 2.433640 0.000000 18 C 2.230940 1.373241 0.000000 19 C 7.738214 6.600006 5.691940 0.000000 20 C 3.594128 2.531244 1.464034 4.228008 0.000000 21 C 4.724185 3.005575 2.495004 3.711246 1.401055 22 C 5.980240 4.387714 3.767187 2.444862 2.423946 23 C 6.326617 5.201043 4.265796 1.426203 2.801850 24 C 5.539079 4.948007 3.760141 2.454986 2.424117 25 C 4.153300 3.771070 2.482563 3.719428 1.399959 26 C 3.848042 6.221917 5.773232 10.394328 6.808867 27 C 4.860234 7.235972 6.593225 10.679789 7.446993 28 C 6.111154 8.519291 7.940928 12.025260 8.824518 29 C 6.557791 8.956296 8.570047 13.047347 9.600504 30 C 5.849507 8.165053 7.962846 12.824833 9.122226 31 C 4.506267 6.801818 6.604576 11.561708 7.783808 32 H 6.965817 8.367340 7.578710 9.966685 7.868422 33 H 5.633718 7.376375 7.184925 11.621901 8.173163 34 H 2.505222 4.283153 3.289611 7.227346 3.909991 35 H 2.116845 4.261994 4.336176 9.809988 5.704381 36 H 3.492058 1.080331 2.217215 6.593065 2.937177 37 H 4.832709 2.697383 2.719555 4.577023 2.160354 38 H 6.871564 5.046182 4.642200 2.661069 3.408010 39 H 6.180171 5.892952 4.631180 2.679043 3.407659 40 H 3.768661 4.052086 2.685143 4.595573 2.149873 41 H 4.880991 7.152908 6.329392 9.939456 7.000429 42 H 7.622370 10.022168 9.647315 14.074751 10.673343 43 H 6.491900 8.708630 8.650945 13.698029 9.882069 44 H 3.119255 4.756501 4.719935 9.734472 5.888285 45 H 2.596013 3.928582 3.500157 8.035312 4.411539 46 H 2.760892 4.809649 4.152148 8.470828 5.014413 47 H 2.710718 4.534400 4.383548 9.331636 5.528242 48 H 3.444133 5.734881 5.387138 10.157361 6.478834 21 22 23 24 25 21 C 0.000000 22 C 1.384649 0.000000 23 C 2.410918 1.402156 0.000000 24 C 2.786110 2.424645 1.400420 0.000000 25 C 2.410187 2.786545 2.411220 1.386470 0.000000 26 C 8.106791 9.165232 9.119221 7.989863 6.756690 27 C 8.805434 9.737467 9.497107 8.254105 7.140330 28 C 10.183614 11.120216 10.862013 9.600575 8.507617 29 C 10.918865 11.953316 11.823316 10.620374 9.448837 30 C 10.372730 11.501772 11.531499 10.424713 9.169825 31 C 9.011737 10.159948 10.244357 9.186525 7.903320 32 H 8.844799 9.410061 9.087647 8.134399 7.481067 33 H 9.198013 10.247852 10.389959 9.495904 8.355632 34 H 5.266123 6.156865 5.976495 4.823270 3.628145 35 H 6.819862 8.089516 8.409759 7.539447 6.159624 36 H 2.893730 4.222372 5.268458 5.298745 4.306957 37 H 1.086083 2.134064 3.390384 3.872080 3.398950 38 H 2.148930 1.084348 2.155942 3.405579 3.870869 39 H 3.870461 3.406189 2.154881 1.084364 2.149901 40 H 3.392757 3.871376 3.394857 2.143586 1.084849 41 H 8.379163 9.198328 8.826108 7.528845 6.514030 42 H 11.997349 13.023227 12.867789 11.645723 10.493981 43 H 11.082057 12.262211 12.377273 11.320033 10.034410 44 H 6.885291 8.071039 8.393157 7.599851 6.327971 45 H 5.444306 6.516782 6.731033 5.927597 4.725945 46 H 6.353160 7.329190 7.210695 6.067850 4.852823 47 H 6.696915 7.838584 8.000078 7.057527 5.767526 48 H 7.777045 8.866534 8.859137 7.749464 6.481527 26 27 28 29 30 26 C 0.000000 27 C 1.397014 0.000000 28 C 2.409763 1.384970 0.000000 29 C 2.827385 2.429105 1.387395 0.000000 30 C 2.444288 2.786574 2.383460 1.390213 0.000000 31 C 1.391792 2.377313 2.721622 2.394322 1.386225 32 H 5.285144 5.219712 5.876938 6.543069 6.599812 33 H 3.436804 4.217899 4.634884 4.427317 3.687362 34 H 3.171707 3.584862 4.969296 5.853132 5.612315 35 H 2.701368 3.955883 4.907823 4.977102 4.047166 36 H 7.266585 8.307300 9.583253 9.983458 9.142684 37 H 8.412241 9.247874 10.608758 11.228757 10.560336 38 H 10.156846 10.774918 12.158987 12.960878 12.462249 39 H 8.209979 8.292920 9.591754 10.706234 10.650095 40 H 5.907546 6.172929 7.523248 8.519643 8.335473 41 H 2.145098 1.083253 2.150771 3.407676 3.869690 42 H 3.911110 3.404411 2.148010 1.083962 2.164586 43 H 3.410029 3.870324 3.382476 2.165499 1.084382 44 H 2.903353 4.186886 5.160838 5.222908 4.264561 45 H 3.463703 4.450274 5.688823 6.148333 5.481788 46 H 3.350268 3.638808 4.751268 5.505958 5.315886 47 H 3.982926 4.641424 5.565387 5.938411 5.433785 48 H 2.631767 3.051359 3.823318 4.227575 3.923608 31 32 33 34 35 31 C 0.000000 32 H 6.006224 0.000000 33 H 3.123286 4.161200 0.000000 34 H 4.410192 5.141045 5.189447 0.000000 35 H 2.787740 7.056809 4.622453 3.489442 0.000000 36 H 7.783338 9.210757 8.223041 5.324808 5.203187 37 H 9.181395 9.330686 9.308563 5.808511 6.842124 38 H 11.105912 10.265810 11.088031 7.193608 8.967171 39 H 9.483779 8.108358 9.830633 5.077688 8.071542 40 H 7.124388 6.894326 7.765734 2.779011 5.602053 41 H 3.363658 4.994618 4.851825 3.138594 4.434752 42 H 3.389410 7.253345 5.185121 6.906663 5.983941 43 H 2.136491 7.342742 3.993048 6.533388 4.535734 44 H 2.987052 5.204899 2.669870 3.544351 2.498441 45 H 4.161077 4.642671 3.768122 2.374080 3.213340 46 H 4.326114 7.341117 6.463510 2.595851 3.052302 47 H 4.460973 8.544998 6.858420 3.879042 2.510270 48 H 3.145367 7.608085 5.882983 3.665630 2.485555 36 37 38 39 40 36 H 0.000000 37 H 2.224398 0.000000 38 H 4.669838 2.461619 0.000000 39 H 6.321912 4.956408 4.299278 0.000000 40 H 4.794078 4.295830 4.955708 2.475470 0.000000 41 H 8.230155 8.932711 10.258214 7.464019 5.496211 42 H 11.044504 12.310620 14.035576 11.693329 9.546572 43 H 9.631954 11.184470 13.189526 11.599868 9.246779 44 H 5.615123 6.900611 8.896755 8.128108 5.869196 45 H 4.829136 5.631775 7.384146 6.444797 4.322852 46 H 5.833242 6.790030 8.348637 6.301750 3.995801 47 H 5.441692 6.878176 8.756840 7.484477 5.141019 48 H 6.743231 8.064644 9.855032 8.011346 5.648660 41 42 43 44 45 41 H 0.000000 42 H 4.292541 0.000000 43 H 4.953429 2.526223 0.000000 44 H 4.635926 6.231095 4.721545 0.000000 45 H 4.476830 7.207459 6.152003 1.775978 0.000000 46 H 3.424490 6.468030 6.174478 4.700840 4.322185 47 H 4.776205 6.854977 6.049748 4.825659 4.881123 48 H 3.355621 5.130750 4.674471 4.458978 4.755867 46 47 48 46 H 0.000000 47 H 1.772571 0.000000 48 H 1.763998 1.781366 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2383202 0.0693216 0.0645906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.5474171867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-14990.chk" B after Tr= -0.100042 0.001588 0.008113 Rot= 0.999997 0.000237 -0.001292 0.002088 Ang= 0.28 deg. B after Tr= -0.052923 -0.019294 0.036393 Rot= 0.999999 0.000937 -0.000978 0.000857 Ang= 0.18 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3081 1472. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3088 1640. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1795.28293467 A.U. after 11 cycles NFock= 11 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 -0.003577419 -0.001747936 -0.000109195 2 9 -0.000177412 -0.001170031 -0.000138492 3 9 0.002007538 -0.000949981 -0.001420643 4 8 -0.003437194 -0.004972507 0.006866935 5 7 0.003558857 -0.000322486 -0.000049220 6 7 0.004576696 -0.006923118 -0.000304283 7 7 0.005938281 0.003210795 -0.006484766 8 7 0.001504667 -0.001053743 -0.002294887 9 7 0.007063113 -0.005727550 0.006819810 10 6 -0.007691261 0.002641345 0.005863336 11 6 -0.005018579 -0.002363435 -0.002143158 12 6 -0.002079390 -0.004540288 -0.005182362 13 6 0.001623400 0.008624073 -0.001295051 14 6 -0.006928357 -0.002837074 0.003432224 15 6 0.004066233 -0.000327817 0.002118568 16 6 0.004011797 0.000737440 -0.000470680 17 6 -0.000832503 0.002932677 -0.000225310 18 6 0.001132958 -0.000492140 -0.001500656 19 6 -0.007011889 0.006698114 -0.007511304 20 6 -0.001874047 0.000814412 -0.001477527 21 6 -0.000210619 -0.000182525 0.003251472 22 6 -0.002239080 0.000872667 -0.000637305 23 6 0.001458773 -0.001786162 0.002226747 24 6 -0.000468766 0.000672675 -0.001822784 25 6 0.003410235 -0.001494826 -0.000688718 26 6 0.003083738 0.001867138 0.000618231 27 6 0.000703707 0.000079841 0.002252016 28 6 -0.001937092 0.001430168 0.000693697 29 6 -0.000603577 -0.000847694 -0.000720841 30 6 -0.000336130 -0.000099894 0.000367934 31 6 -0.000713388 0.004154958 0.000158783 32 1 -0.000193774 0.000019251 0.000079869 33 1 -0.001766428 0.001264798 0.000603557 34 1 0.003828915 -0.000622544 -0.002099751 35 1 0.000545990 0.000949409 0.000353503 36 1 -0.000231472 0.000328416 -0.000043568 37 1 0.000336692 -0.000293251 0.000083754 38 1 -0.000285089 0.000084194 0.000182025 39 1 0.000177856 -0.000068862 -0.000319656 40 1 -0.000165492 0.000070785 0.000172940 41 1 -0.000194122 0.000091417 -0.001318616 42 1 -0.000109157 0.000068037 0.000103916 43 1 0.000353441 -0.000039357 -0.000030312 44 1 0.002231179 0.000821648 -0.000311266 45 1 -0.001399965 -0.000123769 0.002805229 46 1 -0.000499507 -0.000561255 -0.000043114 47 1 -0.000036085 0.000909253 -0.000557601 48 1 -0.001596272 0.000204734 0.000146521 ------------------------------------------------------------------- Cartesian Forces: Max 0.008624073 RMS 0.002758865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011344568 RMS 0.001788180 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98982. Iteration 1 RMS(Cart)= 0.05928550 RMS(Int)= 0.00074501 Iteration 2 RMS(Cart)= 0.00194983 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000094 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28494 0.00164 0.00912 0.00000 0.00912 3.29406 R2 3.24014 -0.00095 -0.00320 0.00000 -0.00320 3.23693 R3 2.57261 -0.00033 -0.00059 0.00000 -0.00059 2.57202 R4 2.53918 0.00263 0.00579 0.00000 0.00579 2.54497 R5 2.65667 0.00415 0.00516 0.00000 0.00516 2.66183 R6 1.84549 -0.00220 -0.00602 0.00000 -0.00602 1.83947 R7 2.56527 0.00067 0.00202 0.00000 0.00202 2.56729 R8 2.55121 0.00154 -0.00010 0.00000 -0.00010 2.55111 R9 2.72986 -0.00173 0.00151 0.00000 0.00151 2.73137 R10 2.50480 0.00066 0.00177 0.00000 0.00177 2.50657 R11 2.56721 0.00222 0.00191 0.00000 0.00191 2.56912 R12 2.48830 0.00293 0.01053 0.00000 0.01053 2.49883 R13 2.47192 -0.00094 -0.00181 0.00000 -0.00181 2.47011 R14 2.60484 -0.00055 0.00077 0.00000 0.00077 2.60561 R15 2.19978 0.01134 0.00936 0.00000 0.00936 2.20914 R16 2.04299 -0.00017 0.00050 0.00000 0.00050 2.04349 R17 2.04070 0.00164 0.00398 0.00000 0.00398 2.04467 R18 2.96268 -0.00807 -0.03191 0.00000 -0.03191 2.93077 R19 2.06718 -0.00154 -0.00310 0.00000 -0.00310 2.06408 R20 2.05825 0.00249 0.00669 0.00000 0.00669 2.06494 R21 2.93651 0.00273 0.02227 0.00000 0.02227 2.95878 R22 2.87001 0.00094 0.00092 0.00000 0.00092 2.87093 R23 2.89271 -0.00113 -0.00608 0.00000 -0.00608 2.88663 R24 2.84683 -0.00451 -0.01199 0.00000 -0.01199 2.83484 R25 2.06980 0.00001 -0.00152 0.00000 -0.00152 2.06828 R26 2.06634 -0.00010 -0.00210 0.00000 -0.00210 2.06424 R27 2.06453 -0.00056 -0.00041 0.00000 -0.00041 2.06412 R28 2.06517 -0.00018 0.00043 0.00000 0.00043 2.06561 R29 2.59505 0.00252 0.00389 0.00000 0.00389 2.59894 R30 2.04153 0.00004 0.00025 0.00000 0.00025 2.04178 R31 2.76662 0.00044 -0.00034 0.00000 -0.00034 2.76628 R32 2.69513 -0.00085 -0.00399 0.00000 -0.00399 2.69114 R33 2.64761 0.00265 0.00562 0.00000 0.00562 2.65323 R34 2.64554 0.00271 0.00673 0.00000 0.00673 2.65227 R35 2.61661 -0.00085 -0.00222 0.00000 -0.00222 2.61439 R36 2.05240 -0.00036 -0.00096 0.00000 -0.00096 2.05144 R37 2.64969 0.00213 0.00427 0.00000 0.00427 2.65396 R38 2.04912 0.00023 0.00071 0.00000 0.00071 2.04984 R39 2.64641 0.00187 0.00493 0.00000 0.00493 2.65134 R40 2.62005 -0.00099 -0.00299 0.00000 -0.00299 2.61706 R41 2.04915 0.00029 0.00093 0.00000 0.00093 2.05008 R42 2.05007 -0.00020 -0.00054 0.00000 -0.00054 2.04952 R43 2.63997 0.00016 -0.00247 0.00000 -0.00247 2.63751 R44 2.63011 0.00211 0.00624 0.00000 0.00624 2.63634 R45 2.61721 0.00116 0.00322 0.00000 0.00322 2.62043 R46 2.04705 -0.00070 -0.00132 0.00000 -0.00132 2.04573 R47 2.62180 0.00031 -0.00098 0.00000 -0.00098 2.62081 R48 2.62712 0.00001 0.00096 0.00000 0.00096 2.62808 R49 2.04839 -0.00009 -0.00037 0.00000 -0.00037 2.04802 R50 2.61959 -0.00039 -0.00200 0.00000 -0.00200 2.61758 R51 2.04918 -0.00027 -0.00073 0.00000 -0.00073 2.04846 A1 1.56425 -0.00190 -0.00428 0.00000 -0.00428 1.55997 A2 1.82836 0.00705 0.03049 0.00000 0.03049 1.85884 A3 1.90415 0.00377 0.01095 0.00000 0.01095 1.91511 A4 2.09497 0.00347 0.02647 0.00000 0.02647 2.12145 A5 2.27931 -0.00727 -0.03740 0.00000 -0.03740 2.24190 A6 1.78965 -0.00486 -0.01480 0.00000 -0.01480 1.77485 A7 1.78984 -0.00350 -0.01083 0.00000 -0.01083 1.77901 A8 1.95928 -0.00212 -0.00449 0.00000 -0.00448 1.95480 A9 2.00586 0.00554 0.01736 0.00000 0.01736 2.02323 A10 2.12139 -0.00272 -0.00781 0.00000 -0.00781 2.11358 A11 2.15453 -0.00265 -0.00819 0.00000 -0.00819 2.14634 A12 1.93413 -0.00078 -0.00169 0.00000 -0.00169 1.93245 A13 2.13736 0.00015 -0.00185 0.00000 -0.00185 2.13551 A14 2.21145 0.00064 0.00360 0.00000 0.00360 2.21506 A15 1.98236 -0.00450 -0.01435 0.00000 -0.01435 1.96801 A16 1.90833 -0.00070 -0.02930 0.00000 -0.02929 1.87904 A17 1.86225 0.00255 0.02160 0.00000 0.02160 1.88384 A18 1.93430 0.00128 -0.00444 0.00000 -0.00443 1.92986 A19 1.87309 0.00257 0.03573 0.00000 0.03573 1.90881 A20 1.90035 -0.00101 -0.00813 0.00000 -0.00813 1.89222 A21 1.90250 0.00274 0.01676 0.00000 0.01676 1.91927 A22 1.94096 -0.00342 -0.01520 0.00000 -0.01520 1.92576 A23 1.85815 0.00180 0.00550 0.00000 0.00550 1.86366 A24 1.90270 0.00040 0.00259 0.00000 0.00259 1.90529 A25 1.95165 -0.00547 -0.02862 0.00000 -0.02862 1.92303 A26 1.90805 0.00383 0.01862 0.00000 0.01862 1.92668 A27 1.94629 0.00040 -0.00910 0.00000 -0.00910 1.93719 A28 1.93976 -0.00178 -0.01529 0.00000 -0.01529 1.92447 A29 1.88060 0.00024 0.00010 0.00000 0.00010 1.88070 A30 1.91912 0.00017 0.00674 0.00000 0.00674 1.92586 A31 1.89352 0.00032 0.01179 0.00000 0.01179 1.90531 A32 1.88245 0.00072 0.00656 0.00000 0.00657 1.88901 A33 1.91232 0.00128 0.01265 0.00000 0.01265 1.92497 A34 1.93979 -0.00072 -0.00659 0.00000 -0.00659 1.93320 A35 1.93531 -0.00046 -0.00433 0.00000 -0.00433 1.93098 A36 1.89133 -0.00008 0.00271 0.00000 0.00271 1.89404 A37 1.87757 0.00040 0.01267 0.00000 0.01267 1.89024 A38 1.90595 -0.00039 -0.01672 0.00000 -0.01672 1.88923 A39 1.98160 0.00288 0.00502 0.00000 0.00502 1.98662 A40 2.15212 -0.00105 -0.01099 0.00000 -0.01099 2.14113 A41 2.14946 -0.00183 0.00596 0.00000 0.00596 2.15542 A42 1.92855 0.00085 0.00329 0.00000 0.00330 1.93184 A43 2.10495 -0.00078 -0.00240 0.00000 -0.00240 2.10255 A44 2.24969 -0.00007 -0.00107 0.00000 -0.00107 2.24862 A45 1.99030 0.00035 0.00121 0.00000 0.00121 1.99151 A46 2.08912 -0.00053 -0.00127 0.00000 -0.00127 2.08785 A47 2.20360 0.00019 0.00020 0.00000 0.00020 2.20380 A48 2.11350 0.00057 0.00272 0.00000 0.00272 2.11623 A49 2.09728 -0.00028 -0.00093 0.00000 -0.00093 2.09635 A50 2.07238 -0.00029 -0.00177 0.00000 -0.00177 2.07061 A51 2.11094 -0.00008 0.00034 0.00000 0.00034 2.11128 A52 2.09551 0.00030 0.00102 0.00000 0.00102 2.09653 A53 2.07665 -0.00023 -0.00133 0.00000 -0.00133 2.07532 A54 2.09075 0.00026 0.00180 0.00000 0.00180 2.09255 A55 2.10342 -0.00040 -0.00263 0.00000 -0.00263 2.10078 A56 2.08902 0.00014 0.00082 0.00000 0.00082 2.08984 A57 2.08791 0.00100 0.00844 0.00000 0.00844 2.09635 A58 2.10438 -0.00082 -0.00602 0.00000 -0.00602 2.09837 A59 2.09089 -0.00018 -0.00243 0.00000 -0.00243 2.08847 A60 2.09109 0.00030 0.00197 0.00000 0.00197 2.09306 A61 2.08981 0.00008 -0.00019 0.00000 -0.00019 2.08962 A62 2.10228 -0.00038 -0.00178 0.00000 -0.00178 2.10050 A63 2.11028 -0.00002 0.00012 0.00000 0.00012 2.11040 A64 2.08168 -0.00014 -0.00211 0.00000 -0.00211 2.07957 A65 2.09119 0.00017 0.00201 0.00000 0.00201 2.09320 A66 2.09914 0.00287 0.00601 0.00000 0.00601 2.10514 A67 2.14259 -0.00285 -0.00706 0.00000 -0.00706 2.13553 A68 2.04130 -0.00003 0.00090 0.00000 0.00090 2.04220 A69 2.09509 -0.00062 -0.00250 0.00000 -0.00250 2.09260 A70 2.08035 0.00140 0.00888 0.00000 0.00888 2.08923 A71 2.10751 -0.00076 -0.00617 0.00000 -0.00617 2.10135 A72 2.07277 -0.00037 -0.00262 0.00000 -0.00262 2.07015 A73 2.07460 -0.00006 0.00021 0.00000 0.00021 2.07481 A74 2.13578 0.00044 0.00244 0.00000 0.00244 2.13822 A75 2.06311 0.00011 -0.00054 0.00000 -0.00054 2.06257 A76 2.09833 0.00008 0.00151 0.00000 0.00151 2.09983 A77 2.12175 -0.00019 -0.00097 0.00000 -0.00097 2.12078 A78 2.07987 0.00000 0.00004 0.00000 0.00004 2.07991 A79 2.12270 -0.00020 -0.00199 0.00000 -0.00199 2.12070 A80 2.08058 0.00020 0.00198 0.00000 0.00198 2.08256 A81 2.07875 -0.00060 -0.00055 0.00000 -0.00055 2.07820 A82 2.05219 0.00054 0.00167 0.00000 0.00167 2.05387 A83 2.15117 0.00011 -0.00030 0.00000 -0.00030 2.15086 A84 3.13046 0.00067 0.00623 0.00000 0.00623 3.13669 A85 3.12658 0.00112 0.02460 0.00000 0.02460 3.15118 D1 -0.03228 0.00145 0.03386 0.00000 0.03386 0.00158 D2 3.11059 0.00133 0.03734 0.00000 0.03734 -3.13526 D3 0.03374 -0.00139 -0.03042 0.00000 -0.03042 0.00332 D4 -3.11146 -0.00054 -0.00831 0.00000 -0.00831 -3.11977 D5 1.22788 0.00131 -0.00244 0.00000 -0.00244 1.22544 D6 -0.87036 0.00116 -0.00689 0.00000 -0.00689 -0.87725 D7 -2.94730 -0.00267 -0.02420 0.00000 -0.02420 -2.97150 D8 -0.02209 0.00222 0.03450 0.00000 0.03450 0.01241 D9 3.02568 0.00150 0.03232 0.00000 0.03232 3.05800 D10 -0.00515 -0.00027 -0.01087 0.00000 -0.01087 -0.01602 D11 3.11432 0.00017 0.02989 0.00000 0.02989 -3.13898 D12 -3.03973 -0.00033 -0.01338 0.00000 -0.01338 -3.05311 D13 0.07974 0.00011 0.02738 0.00000 0.02738 0.10712 D14 -1.35231 -0.00205 -0.03231 0.00000 -0.03231 -1.38462 D15 2.76045 0.00007 0.00460 0.00000 0.00460 2.76505 D16 0.70787 0.00022 0.01789 0.00000 0.01789 0.72576 D17 1.67244 -0.00206 -0.03093 0.00000 -0.03094 1.64150 D18 -0.49799 0.00005 0.00597 0.00000 0.00597 -0.49202 D19 -2.55057 0.00020 0.01927 0.00000 0.01927 -2.53131 D20 0.04318 -0.00342 -0.04859 0.00000 -0.04859 -0.00541 D21 3.12970 -0.00016 -0.00282 0.00000 -0.00282 3.12688 D22 -0.04640 0.00325 0.04271 0.00000 0.04271 -0.00369 D23 -3.13175 -0.00009 -0.00404 0.00000 -0.00404 -3.13579 D24 0.02924 -0.00179 -0.01763 0.00000 -0.01763 0.01160 D25 -3.08907 -0.00224 -0.06061 0.00000 -0.06061 3.13351 D26 0.02134 -0.00116 -0.02738 0.00000 -0.02738 -0.00604 D27 -3.12153 -0.00104 -0.03090 0.00000 -0.03090 3.13076 D28 0.00553 0.00009 0.00323 0.00000 0.00323 0.00876 D29 3.12899 0.00038 0.01419 0.00000 0.01419 -3.14000 D30 1.12452 0.00318 0.04288 0.00000 0.04288 1.16740 D31 -3.03700 0.00094 0.03622 0.00000 0.03622 -3.00078 D32 -0.92518 0.00250 0.04291 0.00000 0.04291 -0.88227 D33 -3.00233 -0.00010 -0.00878 0.00000 -0.00878 -3.01112 D34 -0.88067 -0.00234 -0.01544 0.00000 -0.01544 -0.89611 D35 1.23115 -0.00078 -0.00875 0.00000 -0.00875 1.22240 D36 -0.92938 0.00096 0.00070 0.00000 0.00071 -0.92868 D37 1.19228 -0.00129 -0.00595 0.00000 -0.00595 1.18633 D38 -2.97908 0.00028 0.00074 0.00000 0.00074 -2.97835 D39 -0.99301 0.00007 -0.00115 0.00000 -0.00115 -0.99417 D40 1.15510 -0.00071 -0.00969 0.00000 -0.00969 1.14541 D41 -3.06917 -0.00071 -0.01031 0.00000 -0.01031 -3.07948 D42 -3.09114 -0.00145 -0.01408 0.00000 -0.01408 -3.10522 D43 -0.94303 -0.00224 -0.02262 0.00000 -0.02262 -0.96565 D44 1.11589 -0.00223 -0.02324 0.00000 -0.02324 1.09265 D45 1.05379 0.00262 0.00788 0.00000 0.00788 1.06167 D46 -3.08129 0.00184 -0.00065 0.00000 -0.00065 -3.08194 D47 -1.02237 0.00184 -0.00127 0.00000 -0.00127 -1.02364 D48 0.04348 -0.00064 -0.03790 0.00000 -0.03790 0.00558 D49 -3.07821 -0.00053 -0.03015 0.00000 -0.03015 -3.10836 D50 2.11964 0.00074 -0.03025 0.00000 -0.03025 2.08939 D51 -1.00205 0.00085 -0.02250 0.00000 -0.02250 -1.02455 D52 -2.05483 0.00030 -0.03325 0.00000 -0.03325 -2.08808 D53 1.10666 0.00041 -0.02550 0.00000 -0.02550 1.08116 D54 1.03474 -0.00067 -0.01030 0.00000 -0.01030 1.02443 D55 3.12449 -0.00039 -0.00291 0.00000 -0.00291 3.12158 D56 -1.03519 -0.00169 -0.03136 0.00000 -0.03136 -1.06654 D57 -1.12510 0.00122 0.01077 0.00000 0.01077 -1.11433 D58 0.96465 0.00150 0.01817 0.00000 0.01817 0.98281 D59 3.08816 0.00020 -0.01028 0.00000 -0.01028 3.07787 D60 3.10319 0.00007 -0.00823 0.00000 -0.00822 3.09496 D61 -1.09025 0.00035 -0.00083 0.00000 -0.00083 -1.09108 D62 1.03326 -0.00095 -0.02928 0.00000 -0.02928 1.00398 D63 2.23697 0.00047 0.00335 0.00000 0.00335 2.24032 D64 -0.90322 0.00033 0.00717 0.00000 0.00717 -0.89606 D65 -1.88257 -0.00014 -0.01408 0.00000 -0.01408 -1.89665 D66 1.26042 -0.00028 -0.01026 0.00000 -0.01026 1.25015 D67 0.17918 0.00076 0.00797 0.00000 0.00797 0.18715 D68 -2.96102 0.00062 0.01179 0.00000 0.01179 -2.94923 D69 -0.02964 0.00100 0.02218 0.00000 0.02218 -0.00746 D70 3.13149 0.00070 0.01038 0.00000 0.01038 -3.14132 D71 3.11594 0.00006 -0.00228 0.00000 -0.00228 3.11366 D72 -0.00612 -0.00024 -0.01408 0.00000 -0.01408 -0.02020 D73 3.02107 -0.00026 -0.01213 0.00000 -0.01213 3.00893 D74 -0.12721 -0.00012 -0.00533 0.00000 -0.00533 -0.13254 D75 -0.14106 0.00007 0.00028 0.00000 0.00028 -0.14078 D76 2.99385 0.00021 0.00708 0.00000 0.00708 3.00093 D77 3.12893 0.00013 0.00836 0.00000 0.00836 3.13728 D78 -0.02623 0.00016 0.01054 0.00000 0.01054 -0.01569 D79 -0.00608 -0.00001 0.00165 0.00000 0.00165 -0.00443 D80 3.12195 0.00002 0.00383 0.00000 0.00383 3.12578 D81 -3.12867 -0.00019 -0.01030 0.00000 -0.01030 -3.13897 D82 0.00416 -0.00010 -0.00725 0.00000 -0.00725 -0.00308 D83 0.00640 -0.00005 -0.00366 0.00000 -0.00366 0.00274 D84 3.13923 0.00004 -0.00060 0.00000 -0.00060 3.13863 D85 0.00000 0.00011 0.00314 0.00000 0.00314 0.00314 D86 3.14001 -0.00002 -0.00085 0.00000 -0.00085 3.13916 D87 -3.12817 0.00007 0.00096 0.00000 0.00096 -3.12721 D88 0.01184 -0.00005 -0.00303 0.00000 -0.00303 0.00881 D89 -3.13562 -0.00019 -0.00765 0.00000 -0.00765 3.13992 D90 0.00586 -0.00015 -0.00596 0.00000 -0.00596 -0.00010 D91 0.00755 -0.00007 -0.00369 0.00000 -0.00369 0.00386 D92 -3.13417 -0.00002 -0.00200 0.00000 -0.00200 -3.13616 D93 3.13593 0.00013 0.00567 0.00000 0.00567 -3.14158 D94 -0.00276 0.00009 0.00431 0.00000 0.00431 0.00155 D95 -0.00554 0.00009 0.00398 0.00000 0.00398 -0.00156 D96 3.13896 0.00004 0.00261 0.00000 0.00261 3.14157 D97 -0.00064 0.00001 0.00085 0.00000 0.00085 0.00021 D98 -3.13342 -0.00008 -0.00221 0.00000 -0.00221 -3.13563 D99 3.13803 0.00006 0.00223 0.00000 0.00223 3.14026 D100 0.00524 -0.00003 -0.00083 0.00000 -0.00083 0.00442 D101 -3.11435 -0.00041 -0.00609 0.00000 -0.00609 -3.12044 D102 0.00444 0.00012 0.01197 0.00000 0.01197 0.01641 D103 0.00846 -0.00054 -0.01353 0.00000 -0.01353 -0.00507 D104 3.12725 -0.00002 0.00453 0.00000 0.00453 3.13178 D105 0.02132 -0.00052 -0.01858 0.00000 -0.01858 0.00275 D106 3.11195 0.00049 0.00771 0.00000 0.00771 3.11966 D107 -3.10098 -0.00044 -0.01115 0.00000 -0.01115 -3.11213 D108 -0.01036 0.00056 0.01514 0.00000 0.01514 0.00478 D109 3.13251 0.00039 0.00972 0.00000 0.00972 -3.14096 D110 -0.00031 0.00011 0.00184 0.00000 0.00184 0.00154 D111 0.01408 -0.00017 -0.00867 0.00000 -0.00867 0.00541 D112 -3.11873 -0.00045 -0.01654 0.00000 -0.01654 -3.13528 D113 -3.13928 0.00005 0.00121 0.00000 0.00121 -3.13807 D114 0.00378 -0.00016 -0.00433 0.00000 -0.00433 -0.00055 D115 -0.00648 0.00032 0.00909 0.00000 0.00909 0.00261 D116 3.13658 0.00012 0.00355 0.00000 0.00355 3.14013 D117 0.00474 -0.00031 -0.00771 0.00000 -0.00771 -0.00298 D118 3.13735 -0.00010 -0.00376 0.00000 -0.00376 3.13359 D119 -3.13835 -0.00010 -0.00210 0.00000 -0.00210 -3.14045 D120 -0.00573 0.00011 0.00185 0.00000 0.00185 -0.00388 D121 3.09513 0.00082 0.02137 0.00000 0.02137 3.11650 D122 0.00378 -0.00014 -0.00451 0.00000 -0.00451 -0.00074 D123 -0.03770 0.00062 0.01752 0.00000 0.01752 -0.02018 D124 -3.12905 -0.00034 -0.00836 0.00000 -0.00836 -3.13741 Item Value Threshold Converged? Maximum Force 0.011345 0.000002 NO RMS Force 0.001788 0.000001 NO Maximum Displacement 0.229080 0.000006 NO RMS Displacement 0.059922 0.000004 NO Predicted change in Energy=-4.656179D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.877070 8.156429 6.748548 2 9 0 -1.854790 10.897720 2.959587 3 9 0 2.399328 9.379781 -0.050744 4 8 0 1.176627 8.351641 4.465332 5 7 0 1.086370 11.284643 4.961931 6 7 0 2.345324 11.047558 5.414141 7 7 0 2.283339 12.941554 4.151903 8 7 0 -0.468997 7.297348 6.522596 9 7 0 3.547651 3.936284 12.074630 10 6 0 3.012763 12.072470 4.900850 11 6 0 1.076403 12.404207 4.207649 12 6 0 0.010119 10.348528 5.195366 13 6 0 0.039267 9.144878 4.217789 14 6 0 -1.265130 8.299233 4.404644 15 6 0 -1.256242 7.071484 3.495835 16 6 0 -1.415087 7.885446 5.838761 17 6 0 -2.139712 7.431130 8.113946 18 6 0 -0.855938 7.035102 7.819776 19 6 0 2.803002 4.470717 11.349026 20 6 0 0.079362 6.379588 8.735406 21 6 0 -0.216400 6.237911 10.100598 22 6 0 0.669634 5.612846 10.959808 23 6 0 1.886645 5.113129 10.468326 24 6 0 2.194965 5.251961 9.106653 25 6 0 1.299226 5.877786 8.255822 26 6 0 0.150747 9.636276 2.784556 27 6 0 1.239150 9.271422 1.990666 28 6 0 1.338707 9.748882 0.692598 29 6 0 0.389387 10.591157 0.133326 30 6 0 -0.697673 10.966476 0.915337 31 6 0 -0.794458 10.487371 2.211399 32 1 0 4.070923 12.198335 5.084735 33 1 0 0.174288 12.783369 3.745985 34 1 0 1.027170 7.913533 5.321627 35 1 0 -2.115909 8.935293 4.141010 36 1 0 -2.687477 7.321484 9.038788 37 1 0 -1.146440 6.630201 10.500111 38 1 0 0.432199 5.510706 12.013290 39 1 0 3.134765 4.866367 8.725858 40 1 0 1.534968 5.980251 7.202162 41 1 0 2.003456 8.619954 2.394833 42 1 0 0.503498 10.944303 -0.884916 43 1 0 -1.467387 11.628347 0.535182 44 1 0 -0.930765 10.895517 5.102749 45 1 0 0.097900 9.983965 6.221733 46 1 0 -0.386601 6.446681 3.711649 47 1 0 -2.158320 6.473618 3.643825 48 1 0 -1.212146 7.370127 2.445277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.787062 0.000000 3 F 8.692948 5.428052 0.000000 4 O 4.656570 4.235479 4.790304 0.000000 5 N 5.355985 3.579039 5.520803 2.976114 0.000000 6 N 6.116590 4.867057 5.713962 3.087728 1.358553 7 N 7.501320 4.766864 5.510165 4.731845 2.198689 8 N 2.566689 5.251489 7.468107 2.837595 4.555586 9 N 9.351674 12.678011 13.340726 9.111451 10.518876 10 C 7.310232 5.370439 5.669670 4.172007 2.082160 11 C 6.334804 3.524069 5.388060 4.061987 1.349988 12 C 3.943797 2.962804 5.845379 2.425128 1.445378 13 C 3.985824 2.871059 4.883180 1.408578 2.495750 14 C 2.848268 3.031176 5.869098 2.443073 3.840937 15 C 3.792668 3.909720 5.591927 2.915061 5.038649 16 C 1.743141 4.190081 7.174194 2.969953 4.310529 17 C 1.712912 6.218187 9.542657 5.015759 5.932316 18 C 2.547524 6.288002 8.833989 4.137256 5.477083 19 C 8.186091 11.549203 12.418398 8.067956 9.495861 20 C 3.980610 7.583835 9.569734 4.829753 6.269987 21 C 4.690001 8.682867 10.943634 6.177751 7.319331 22 C 6.064952 9.914946 11.764943 7.066559 8.265438 23 C 6.766935 10.190240 11.363010 6.857698 8.309537 24 C 6.302550 9.276936 10.046819 5.673349 7.402766 25 C 4.990545 7.949696 9.081477 4.528002 6.334755 26 C 5.202966 2.375722 3.627786 2.351111 2.886775 27 C 6.389360 3.627137 2.350555 2.640810 3.592328 28 C 7.548722 4.081359 1.346741 4.026422 4.544165 29 C 7.769093 3.621887 2.353971 4.939783 4.927691 30 C 6.831726 2.350022 3.611417 4.790911 4.433843 31 C 5.509654 1.361057 4.067471 3.677871 3.426162 32 H 8.208526 6.428214 6.091931 4.853625 3.123695 33 H 6.303550 2.879454 5.563305 4.600257 2.134620 34 H 4.163916 4.773919 5.735422 0.973405 3.390762 35 H 2.825819 2.305442 6.177033 3.359558 4.055607 36 H 2.445052 7.102078 10.617521 6.075279 6.824171 37 H 4.404392 8.693272 11.465304 6.691678 7.571043 38 H 6.757856 10.780528 12.821086 8.099182 9.137173 39 H 7.132772 9.722282 9.896490 5.842390 7.717340 40 H 4.940405 7.326077 8.056585 3.638974 5.775504 41 H 6.556617 4.515887 2.591312 2.245575 3.812035 42 H 8.801719 4.510421 2.595716 5.983323 5.885677 43 H 7.255848 2.561569 4.511191 5.759661 5.122101 44 H 3.741572 2.333875 6.320242 3.364328 2.059146 45 H 3.530987 3.910185 6.708619 2.629273 2.062992 46 H 4.283508 4.746886 5.524498 2.576934 5.209484 47 H 3.603854 4.486981 6.547349 3.914552 5.950747 48 H 4.680640 3.622350 4.828206 3.278754 5.190391 6 7 8 9 10 6 N 0.000000 7 N 2.276908 0.000000 8 N 4.818003 6.712123 0.000000 9 N 9.817225 12.060803 7.632515 0.000000 10 C 1.326419 1.359518 6.128173 10.860328 0.000000 11 C 2.215012 1.322325 5.816120 11.819567 2.083282 12 C 2.447383 3.602794 3.361665 10.047650 3.474850 13 C 3.220147 4.410777 2.997305 10.058238 4.228362 14 C 4.648414 5.848645 2.474535 10.051212 5.725723 15 C 5.697398 6.885985 3.135611 10.320009 6.723714 16 C 4.931526 6.487532 1.307125 8.894419 6.165768 17 C 6.362630 8.100984 2.311186 7.761898 7.642907 18 C 5.668771 7.628534 1.378830 6.862801 6.990140 19 C 8.870579 11.127610 6.479988 1.169026 9.970437 20 C 6.160790 8.302133 2.457541 5.398998 7.464420 21 C 7.187351 9.304542 3.740095 4.833463 8.456178 22 C 7.943454 10.132205 4.880868 3.512359 9.161221 23 C 7.808497 10.066718 5.088088 2.593090 8.983170 24 C 6.873587 9.148071 4.237647 3.517051 8.054621 25 C 5.991329 8.228454 2.854092 4.838195 7.250252 26 C 3.704403 4.164427 4.452820 11.416406 4.313337 27 C 4.012289 4.385333 5.230022 11.639553 4.411434 28 C 4.999280 4.801278 6.577742 12.969825 5.090276 29 C 5.649867 5.025971 7.239391 14.030563 5.639652 30 C 5.431909 4.823145 6.704934 13.855547 5.556516 31 C 4.519911 4.388781 5.372950 12.611660 4.923476 32 H 2.100117 2.148955 6.833593 10.834848 1.081369 33 H 3.241787 2.153576 6.182218 12.610187 3.145796 34 H 3.401206 5.312928 2.015075 8.232519 4.627784 35 H 5.097561 5.950095 3.326731 10.954831 6.059910 36 H 7.235383 8.954096 3.354617 7.717041 8.496300 37 H 7.587658 9.586256 4.089576 5.636559 8.846975 38 H 8.824146 10.974772 5.843967 3.491219 10.015131 39 H 7.056757 9.319584 4.873514 3.499971 8.159258 40 H 5.434271 7.637007 2.492475 5.654170 6.677952 41 H 3.889262 4.673528 4.990064 10.863690 4.383913 42 H 6.563619 5.703191 8.313679 15.044235 6.406579 43 H 6.219190 5.373372 7.456773 14.747111 6.271208 44 H 3.294364 3.926938 3.895640 10.821009 4.120363 45 H 2.614259 4.219914 2.762210 9.095693 3.821388 46 H 5.615155 7.036034 2.938001 9.577049 6.679774 47 H 6.658661 7.862613 3.437975 10.491646 7.724465 48 H 5.915509 6.794983 4.145130 11.277029 6.781720 11 12 13 14 15 11 C 0.000000 12 C 2.517611 0.000000 13 C 3.420378 1.550896 0.000000 14 C 4.729947 2.539904 1.565720 0.000000 15 C 5.863945 3.902703 2.549220 1.527541 0.000000 16 C 5.411770 2.917524 2.515723 1.500133 2.485370 17 C 7.094650 4.653074 4.781728 3.908634 4.715593 18 C 6.753422 4.314670 4.269292 3.664505 4.342584 19 C 10.812987 8.956360 8.963289 8.912444 9.214882 20 C 7.602020 5.318756 5.296914 4.924245 5.451207 21 C 8.626784 6.403888 6.566830 6.147583 6.737878 22 C 9.585390 7.489355 7.637240 7.343716 7.845223 23 C 9.644293 7.663867 7.664008 7.540105 7.894842 24 C 8.741055 6.785773 6.610811 6.585363 6.833943 25 C 7.683198 5.569176 5.344820 5.222155 5.532884 26 C 3.247072 2.517753 1.519229 2.533194 3.010597 27 C 3.841334 3.597329 2.532946 3.611628 3.651335 28 C 4.413064 4.732825 3.805304 4.760329 4.664800 29 C 4.512122 5.082023 4.347085 5.121962 5.138352 30 C 4.006711 4.381948 3.842849 4.428482 4.705521 31 C 3.340568 3.093651 2.554014 3.133657 3.678493 32 H 3.127109 4.463648 5.131223 6.643718 7.562268 33 H 1.081993 2.838329 3.671437 4.755338 5.893609 34 H 4.627043 2.641881 1.926297 2.498852 3.042456 35 H 4.714729 2.762046 2.166703 1.094487 2.151525 36 H 7.958692 5.586762 5.831117 4.945134 5.730206 37 H 8.824696 6.580570 6.870012 6.320955 7.019021 38 H 10.433762 8.370589 8.609961 8.279390 8.822352 39 H 9.026079 7.230621 6.943375 7.058083 7.176115 40 H 7.102437 5.043237 4.599833 4.587410 4.766393 41 H 4.297244 3.847641 2.730706 3.850436 3.773009 42 H 5.328579 6.129290 5.430565 6.172834 6.106259 43 H 4.534296 5.053541 4.690332 5.108487 5.438295 44 H 2.665722 1.092262 2.188344 2.709214 4.160689 45 H 3.297207 1.092722 2.173314 2.828071 4.212691 46 H 6.154553 4.193234 2.778095 2.164256 1.092351 47 H 6.778881 4.703652 3.506345 2.170140 1.092286 48 H 5.803911 4.234123 2.803137 2.169139 1.093072 16 17 18 19 20 16 C 0.000000 17 C 2.430628 0.000000 18 C 2.227140 1.375301 0.000000 19 C 7.734058 6.607587 5.693813 0.000000 20 C 3.590478 2.533031 1.463852 4.230013 0.000000 21 C 4.723820 3.011592 2.499334 3.714611 1.404029 22 C 5.977951 4.392893 3.769613 2.450960 2.425754 23 C 6.326140 5.208434 4.269726 1.424091 2.805923 24 C 5.535958 4.952138 3.760804 2.451181 2.425931 25 C 4.152153 3.776149 2.484803 3.716059 1.403522 26 C 3.852974 6.205745 5.756124 10.347347 6.784078 27 C 4.875832 7.231732 6.585518 10.633499 7.429625 28 C 6.126889 8.517499 7.935851 11.981763 8.810496 29 C 6.567266 8.948319 8.560250 13.002971 9.582756 30 C 5.852139 8.148504 7.946825 12.779337 9.099274 31 C 4.506989 6.781621 6.586034 11.516860 7.758873 32 H 7.018966 8.394901 7.642866 10.028213 7.944670 33 H 5.558371 7.285613 7.120374 11.567911 8.118605 34 H 2.496565 4.249577 3.249383 7.164921 3.860727 35 H 2.115583 4.248211 4.327999 9.802225 5.697308 36 H 3.489585 1.080463 2.218679 6.603743 2.938470 37 H 4.834872 2.705893 2.726267 4.580624 2.163235 38 H 6.868527 5.050508 4.644204 2.672738 3.409395 39 H 6.176675 5.896826 4.631426 2.673503 3.409607 40 H 3.767154 4.054587 2.685254 4.591632 2.151533 41 H 4.907808 7.161523 6.333869 9.901162 6.994586 42 H 7.631868 10.015412 9.638547 14.030836 10.656786 43 H 6.491533 8.689437 8.633486 13.653099 9.858274 44 H 3.136369 4.746666 4.721296 9.707473 5.883040 45 H 2.615259 3.886432 3.487025 8.000164 4.394364 46 H 2.766303 4.839707 4.176509 8.509261 5.045766 47 H 2.713558 4.571560 4.410219 9.380642 5.562397 48 H 3.438382 5.744381 5.396700 10.188461 6.497298 21 22 23 24 25 21 C 0.000000 22 C 1.383476 0.000000 23 C 2.413122 1.404417 0.000000 24 C 2.788316 2.427150 1.403028 0.000000 25 C 2.414542 2.788928 2.413490 1.384889 0.000000 26 C 8.075156 9.126444 9.083640 7.960525 6.736468 27 C 8.780195 9.703352 9.464744 8.228422 7.125487 28 C 10.161483 11.089186 10.833065 9.578716 8.496429 29 C 10.893312 11.919515 11.792489 10.596590 9.434968 30 C 10.342145 11.463956 11.497824 10.398110 9.152327 31 C 8.979506 10.121227 10.210173 9.159187 7.884595 32 H 8.891945 9.458009 9.162656 8.243007 7.595226 33 H 9.131088 10.183370 10.341887 9.462664 8.324134 34 H 5.214666 6.100007 5.921948 4.772225 3.581590 35 H 6.811806 8.080465 8.406207 7.537120 6.159804 36 H 2.899619 4.228469 5.276647 5.303373 4.311740 37 H 1.085576 2.131774 3.391478 3.873791 3.403564 38 H 2.146601 1.084726 2.158794 3.409227 3.873635 39 H 3.873158 3.409492 2.157520 1.084856 2.147814 40 H 3.396265 3.873461 3.397559 2.143149 1.084562 41 H 8.365447 9.174998 8.802997 7.511896 6.508965 42 H 11.972881 12.990363 12.837904 11.623049 10.481215 43 H 11.050744 12.223990 12.343620 11.293416 10.016556 44 H 6.868923 8.048169 8.376349 7.592836 6.331852 45 H 5.401602 6.471702 6.705088 5.925564 4.737237 46 H 6.394625 7.372023 7.252496 6.099009 4.880078 47 H 6.746594 7.890619 8.049006 7.091264 5.794839 48 H 7.802395 8.895301 8.891899 7.776179 6.503577 26 27 28 29 30 26 C 0.000000 27 C 1.395708 0.000000 28 C 2.408364 1.386672 0.000000 29 C 2.828033 2.431771 1.386874 0.000000 30 C 2.446064 2.789413 2.383063 1.390721 0.000000 31 C 1.395093 2.379668 2.720756 2.393877 1.385166 32 H 5.217543 5.114590 5.723259 6.375985 6.452974 33 H 3.290760 4.068028 4.459501 4.231237 3.474764 34 H 3.189465 3.603346 4.989335 5.873236 5.631246 35 H 2.732960 3.999173 4.948519 5.007986 4.067193 36 H 7.247702 8.300402 9.579212 9.973219 9.123362 37 H 8.381465 9.223760 10.587229 11.203489 10.529603 38 H 10.112817 10.735322 12.121961 12.920772 12.417994 39 H 8.182632 8.268052 9.570687 10.683723 10.625589 40 H 5.898968 6.170819 7.524328 8.517115 8.328943 41 H 2.148797 1.082555 2.148016 3.406652 3.871844 42 H 3.911572 3.407152 2.148291 1.083766 2.164305 43 H 3.412681 3.872838 3.381025 2.164454 1.083998 44 H 2.851205 4.126897 5.090648 5.150786 4.194494 45 H 3.455121 4.439831 5.671525 6.125548 5.454915 46 H 3.364782 3.685649 4.795403 5.530211 5.323971 47 H 4.009057 4.701430 5.627281 5.980681 5.455631 48 H 2.666087 3.135354 3.903487 4.276103 3.941969 31 32 33 34 35 31 C 0.000000 32 H 5.903846 0.000000 33 H 2.926607 4.161524 0.000000 34 H 4.429051 5.261186 5.188965 0.000000 35 H 2.806880 7.057971 4.495413 3.509530 0.000000 36 H 7.760129 9.224651 8.126232 5.288327 5.188381 37 H 9.149011 9.356885 9.231686 5.760921 6.833117 38 H 11.061146 10.294153 11.013922 7.134838 8.955079 39 H 9.458999 8.239656 9.810326 5.031498 8.071343 40 H 7.116746 7.041245 7.751066 2.744422 5.606410 41 H 3.368860 4.931005 4.743996 3.165168 4.485281 42 H 3.388310 7.066530 4.993574 6.926830 6.013098 43 H 2.136437 7.190007 3.786612 6.552306 4.546989 44 H 2.923194 5.168611 2.574090 3.574023 2.484348 45 H 4.139142 4.688402 3.737891 2.441398 3.214043 46 H 4.329466 7.405161 6.361556 2.596620 3.060727 47 H 4.474615 8.582080 6.727887 3.877593 2.511740 48 H 3.153788 7.628182 5.737355 3.685542 2.478315 36 37 38 39 40 36 H 0.000000 37 H 2.233412 0.000000 38 H 4.675356 2.456640 0.000000 39 H 6.326455 4.958609 4.304212 0.000000 40 H 4.795951 4.299867 4.958178 2.474215 0.000000 41 H 8.236080 8.920566 10.229906 7.446553 5.504355 42 H 11.035716 12.286277 13.996169 11.671840 9.544976 43 H 9.609839 11.152770 13.144615 11.575464 9.239250 44 H 5.599299 6.882655 8.866196 8.124414 5.886188 45 H 4.773146 5.576794 7.325567 6.456238 4.365333 46 H 5.868366 6.833319 8.394267 6.327693 4.011691 47 H 5.486758 6.932321 8.813962 7.511796 5.152238 48 H 6.756727 8.089015 9.884745 8.038044 5.666246 41 42 43 44 45 41 H 0.000000 42 H 4.290597 0.000000 43 H 4.955349 2.523685 0.000000 44 H 4.595720 6.157241 4.657002 0.000000 45 H 4.487408 7.182702 6.122987 1.772343 0.000000 46 H 3.488480 6.492248 6.173144 4.692911 4.364360 47 H 4.846352 6.897956 6.059066 4.815448 4.904965 48 H 3.450320 5.177678 4.673975 4.423766 4.775981 46 47 48 46 H 0.000000 47 H 1.773222 0.000000 48 H 1.771433 1.770732 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2409745 0.0698128 0.0646609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.5303249909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-14990.chk" B after Tr= -0.017803 -0.000113 0.001326 Rot= 1.000000 0.000034 -0.000190 0.000429 Ang= 0.05 deg. B after Tr= 0.082259 -0.001366 -0.006567 Rot= 0.999998 -0.000203 0.001102 -0.001659 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= 39836208. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2434 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2751 401. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28499948 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 -0.000051918 0.000110092 0.000016201 2 9 0.000062734 0.000141373 -0.000111215 3 9 0.000116660 -0.000054870 -0.000083990 4 8 0.000123060 -0.000066391 0.000352380 5 7 0.000177720 -0.000125242 -0.000213863 6 7 -0.000125124 0.000022878 0.000420811 7 7 0.000172132 -0.000174006 -0.000449892 8 7 0.000183091 0.000393497 -0.000088069 9 7 0.000315048 0.000220759 -0.000000202 10 6 -0.000183856 0.000078284 -0.000137577 11 6 -0.000151152 0.000184025 0.000469770 12 6 -0.000087731 -0.000248470 -0.000236339 13 6 -0.000530368 -0.000123229 -0.000122489 14 6 0.000274386 0.000285918 0.000074971 15 6 -0.000080096 -0.000142562 0.000002076 16 6 0.000131333 -0.000154494 0.000033204 17 6 -0.000076614 -0.000067039 -0.000121184 18 6 0.000058808 -0.000062924 -0.000043896 19 6 -0.000557184 -0.000483409 0.000105443 20 6 0.000045728 0.000012790 -0.000086668 21 6 -0.000004497 -0.000033361 -0.000017550 22 6 0.000061245 0.000028777 0.000017135 23 6 0.000229113 0.000207363 -0.000079996 24 6 -0.000018571 0.000050708 0.000025315 25 6 -0.000091230 0.000012440 -0.000005352 26 6 -0.000001733 0.000057749 -0.000093424 27 6 0.000095835 -0.000008219 -0.000012332 28 6 -0.000227113 0.000149999 0.000117406 29 6 0.000099733 -0.000076111 -0.000070023 30 6 -0.000036734 -0.000015186 0.000064468 31 6 -0.000050230 0.000092555 -0.000027206 32 1 -0.000003488 0.000005099 -0.000013221 33 1 -0.000038790 0.000031642 0.000012369 34 1 -0.000019576 -0.000076086 0.000062333 35 1 0.000056203 0.000071186 0.000068210 36 1 -0.000011000 0.000012112 -0.000009332 37 1 -0.000004576 -0.000014713 0.000005028 38 1 0.000011668 0.000003820 0.000002502 39 1 -0.000008606 0.000010966 -0.000001019 40 1 0.000010560 -0.000017437 0.000000186 41 1 -0.000004141 0.000033111 -0.000027222 42 1 -0.000019099 0.000013045 0.000013403 43 1 0.000001601 0.000005418 -0.000019298 44 1 0.000038742 -0.000122971 0.000160196 45 1 0.000130113 -0.000085294 0.000018141 46 1 0.000030421 -0.000036706 -0.000004896 47 1 -0.000010760 -0.000020635 0.000006738 48 1 -0.000031750 -0.000026252 0.000027972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557184 RMS 0.000146384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000589589 RMS 0.000114391 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 Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00823 -0.00005 0.00000 0.00000 0.00004 Eigenvalues --- 0.00205 0.00356 0.00561 0.00871 0.00939 Eigenvalues --- 0.01082 0.01311 0.01452 0.01715 0.01821 Eigenvalues --- 0.01913 0.01978 0.02047 0.02070 0.02122 Eigenvalues --- 0.02130 0.02156 0.02163 0.02176 0.02191 Eigenvalues --- 0.02204 0.02210 0.02224 0.02230 0.02241 Eigenvalues --- 0.02249 0.02292 0.02339 0.02443 0.02948 Eigenvalues --- 0.03072 0.03317 0.04210 0.04546 0.04843 Eigenvalues --- 0.05245 0.05481 0.05609 0.05810 0.06162 Eigenvalues --- 0.06537 0.07118 0.09065 0.09183 0.12224 Eigenvalues --- 0.12542 0.14129 0.14518 0.15519 0.15709 Eigenvalues --- 0.15939 0.15977 0.15995 0.16003 0.16007 Eigenvalues --- 0.16010 0.16021 0.16052 0.16144 0.16663 Eigenvalues --- 0.17428 0.18325 0.19291 0.19928 0.21414 Eigenvalues --- 0.21696 0.22122 0.22652 0.23012 0.23419 Eigenvalues --- 0.23551 0.23812 0.24240 0.24591 0.24968 Eigenvalues --- 0.24989 0.25040 0.25261 0.25325 0.26032 Eigenvalues --- 0.26865 0.28091 0.29749 0.29817 0.30342 Eigenvalues --- 0.30582 0.32587 0.33726 0.34304 0.34436 Eigenvalues --- 0.34473 0.34553 0.34687 0.35050 0.35222 Eigenvalues --- 0.35344 0.35388 0.35428 0.35507 0.35517 Eigenvalues --- 0.35725 0.35813 0.35972 0.36458 0.36894 Eigenvalues --- 0.37859 0.38930 0.40285 0.41450 0.42204 Eigenvalues --- 0.42488 0.42949 0.43542 0.43863 0.45179 Eigenvalues --- 0.45850 0.46548 0.46763 0.47009 0.47348 Eigenvalues --- 0.47985 0.48758 0.49276 0.50296 0.51221 Eigenvalues --- 0.52423 0.53182 0.55212 0.56947 0.59010 Eigenvalues --- 0.62433 0.63590 1.31551 RFO step: Lambda=-8.23906411D-03 EMin=-8.22729518D-03 I= 1 Eig= -8.23D-03 Dot1= -6.53D-05 I= 1 Stepn= -2.10D-01 RXN= 2.10D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.53D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.10D-01 in eigenvector direction(s). Step.Grad= 1.00D-05. Quartic linear search produced a step of -0.15544. Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.05979605 RMS(Int)= 0.00112193 Iteration 2 RMS(Cart)= 0.00147846 RMS(Int)= 0.00012326 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00012326 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29406 -0.00001 0.00001 0.00389 0.00390 3.29796 R2 3.23693 -0.00011 -0.00001 0.00167 0.00166 3.23860 R3 2.57202 -0.00007 -0.00000 -0.00014 -0.00014 2.57188 R4 2.54497 0.00015 0.00001 -0.00776 -0.00775 2.53722 R5 2.66183 0.00024 0.00001 -0.00838 -0.00837 2.65345 R6 1.83947 0.00009 -0.00001 -0.00513 -0.00514 1.83433 R7 2.56729 -0.00011 0.00000 -0.00427 -0.00429 2.56300 R8 2.55111 -0.00004 -0.00000 0.00071 0.00081 2.55191 R9 2.73137 -0.00011 0.00000 -0.00960 -0.00959 2.72177 R10 2.50657 0.00014 0.00000 -0.00117 -0.00128 2.50529 R11 2.56912 -0.00003 0.00000 0.00578 0.00572 2.57484 R12 2.49883 -0.00003 0.00002 -0.00165 -0.00154 2.49729 R13 2.47011 -0.00013 -0.00000 0.00230 0.00229 2.47240 R14 2.60561 -0.00002 0.00000 0.00074 0.00075 2.60636 R15 2.20914 0.00010 0.00001 0.00358 0.00360 2.21274 R16 2.04349 -0.00000 0.00000 -0.00200 -0.00200 2.04149 R17 2.04467 0.00004 0.00001 -0.00477 -0.00476 2.03991 R18 2.93077 -0.00032 -0.00005 0.00240 0.00235 2.93312 R19 2.06408 -0.00011 -0.00000 -0.00542 -0.00543 2.05865 R20 2.06494 0.00006 0.00001 -0.00231 -0.00230 2.06265 R21 2.95878 -0.00056 0.00004 0.01777 0.01780 2.97658 R22 2.87093 0.00035 0.00000 -0.00303 -0.00303 2.86790 R23 2.88663 0.00016 -0.00001 -0.00503 -0.00504 2.88160 R24 2.83484 -0.00032 -0.00002 0.00772 0.00770 2.84254 R25 2.06828 -0.00002 -0.00000 -0.00090 -0.00090 2.06738 R26 2.06424 0.00004 -0.00000 -0.00004 -0.00005 2.06420 R27 2.06412 0.00002 -0.00000 -0.00274 -0.00274 2.06138 R28 2.06561 -0.00003 0.00000 -0.00014 -0.00014 2.06546 R29 2.59894 0.00008 0.00001 -0.00197 -0.00196 2.59698 R30 2.04178 -0.00000 0.00000 -0.00027 -0.00027 2.04151 R31 2.76628 -0.00004 -0.00000 0.00110 0.00110 2.76738 R32 2.69114 0.00003 -0.00001 -0.00646 -0.00647 2.68467 R33 2.65323 0.00002 0.00001 0.00080 0.00081 2.65404 R34 2.65227 -0.00007 0.00001 0.00446 0.00447 2.65675 R35 2.61439 -0.00000 -0.00000 -0.00032 -0.00032 2.61407 R36 2.05144 0.00000 -0.00000 -0.00179 -0.00179 2.04965 R37 2.65396 -0.00006 0.00001 0.00372 0.00373 2.65769 R38 2.04984 -0.00000 0.00000 -0.00093 -0.00093 2.04891 R39 2.65134 0.00002 0.00001 0.00215 0.00216 2.65350 R40 2.61706 0.00004 -0.00000 -0.00062 -0.00063 2.61643 R41 2.05008 -0.00001 0.00000 -0.00003 -0.00003 2.05005 R42 2.04952 -0.00000 -0.00000 -0.00073 -0.00073 2.04879 R43 2.63751 0.00008 -0.00000 0.00337 0.00337 2.64087 R44 2.63634 0.00023 0.00001 -0.00670 -0.00669 2.62965 R45 2.62043 -0.00001 0.00001 0.00044 0.00045 2.62088 R46 2.04573 -0.00003 -0.00000 0.00152 0.00151 2.04725 R47 2.62081 -0.00012 -0.00000 0.00540 0.00540 2.62621 R48 2.62808 0.00000 0.00000 -0.00461 -0.00462 2.62347 R49 2.04802 -0.00001 -0.00000 0.00162 0.00162 2.04964 R50 2.61758 -0.00000 -0.00000 0.00272 0.00271 2.62030 R51 2.04846 0.00001 -0.00000 -0.00100 -0.00100 2.04746 A1 1.55997 -0.00014 -0.00001 0.00108 0.00107 1.56104 A2 1.85884 0.00002 0.00005 0.01244 0.01249 1.87133 A3 1.91511 0.00013 0.00002 0.00148 0.00155 1.91666 A4 2.12145 0.00018 0.00004 -0.01077 -0.01075 2.11070 A5 2.24190 -0.00031 -0.00006 0.00865 0.00853 2.25044 A6 1.77485 -0.00019 -0.00002 0.00273 0.00252 1.77737 A7 1.77901 -0.00012 -0.00002 0.00139 0.00144 1.78045 A8 1.95480 -0.00017 -0.00001 0.00183 0.00182 1.95662 A9 2.02323 0.00015 0.00003 -0.00386 -0.00399 2.01924 A10 2.11358 -0.00006 -0.00001 0.00190 0.00193 2.11551 A11 2.14634 -0.00009 -0.00001 0.00206 0.00210 2.14843 A12 1.93245 0.00004 -0.00000 -0.00106 -0.00188 1.93057 A13 2.13551 -0.00002 -0.00000 -0.00775 -0.00880 2.12671 A14 2.21506 -0.00001 0.00001 0.01024 0.00914 2.22420 A15 1.96801 -0.00022 -0.00002 -0.02858 -0.02860 1.93942 A16 1.87904 0.00002 -0.00005 -0.00033 -0.00039 1.87865 A17 1.88384 0.00016 0.00003 0.01213 0.01219 1.89603 A18 1.92986 0.00008 -0.00001 0.00998 0.00985 1.93971 A19 1.90881 0.00001 0.00006 0.00645 0.00653 1.91535 A20 1.89222 -0.00003 -0.00001 0.00123 0.00114 1.89336 A21 1.91927 -0.00006 0.00003 0.00173 0.00152 1.92078 A22 1.92576 -0.00003 -0.00002 0.01432 0.01424 1.94000 A23 1.86366 0.00005 0.00001 -0.00751 -0.00754 1.85611 A24 1.90529 -0.00016 0.00000 0.00973 0.00965 1.91494 A25 1.92303 -0.00001 -0.00005 -0.01827 -0.01832 1.90471 A26 1.92668 0.00022 0.00003 -0.00045 -0.00035 1.92633 A27 1.93719 0.00026 -0.00001 -0.01203 -0.01207 1.92512 A28 1.92447 -0.00025 -0.00002 0.00275 0.00277 1.92724 A29 1.88070 -0.00001 0.00000 0.00006 0.00003 1.88073 A30 1.92586 -0.00003 0.00001 0.01154 0.01156 1.93742 A31 1.90531 -0.00003 0.00002 -0.00145 -0.00147 1.90384 A32 1.88901 0.00005 0.00001 -0.00095 -0.00095 1.88806 A33 1.92497 0.00002 0.00002 -0.00305 -0.00304 1.92193 A34 1.93320 -0.00000 -0.00001 0.00428 0.00427 1.93747 A35 1.93098 0.00002 -0.00001 -0.00336 -0.00338 1.92761 A36 1.89404 -0.00001 0.00000 0.00036 0.00037 1.89441 A37 1.89024 -0.00001 0.00002 -0.00470 -0.00470 1.88554 A38 1.88923 -0.00002 -0.00003 0.00650 0.00647 1.89570 A39 1.98662 0.00023 0.00001 -0.00337 -0.00338 1.98324 A40 2.14113 -0.00016 -0.00002 0.00248 0.00246 2.14359 A41 2.15542 -0.00007 0.00001 0.00092 0.00093 2.15635 A42 1.93184 0.00007 0.00001 -0.00019 -0.00018 1.93166 A43 2.10255 -0.00005 -0.00000 0.00227 0.00225 2.10480 A44 2.24862 -0.00001 -0.00000 -0.00195 -0.00196 2.24666 A45 1.99151 0.00001 0.00000 0.00062 0.00061 1.99212 A46 2.08785 0.00009 -0.00000 0.00051 0.00048 2.08833 A47 2.20380 -0.00010 0.00000 -0.00105 -0.00107 2.20272 A48 2.11623 -0.00008 0.00000 -0.00085 -0.00085 2.11537 A49 2.09635 0.00010 -0.00000 0.00055 0.00054 2.09689 A50 2.07061 -0.00002 -0.00000 0.00029 0.00029 2.07090 A51 2.11128 0.00003 0.00000 0.00059 0.00059 2.11187 A52 2.09653 -0.00001 0.00000 -0.00408 -0.00408 2.09244 A53 2.07532 -0.00002 -0.00000 0.00342 0.00341 2.07873 A54 2.09255 -0.00000 0.00000 -0.00102 -0.00101 2.09154 A55 2.10078 0.00001 -0.00000 0.00249 0.00248 2.10326 A56 2.08984 -0.00001 0.00000 -0.00148 -0.00148 2.08836 A57 2.09635 -0.00007 0.00001 -0.00149 -0.00148 2.09487 A58 2.09837 0.00010 -0.00001 0.00058 0.00057 2.09894 A59 2.08847 -0.00003 -0.00000 0.00091 0.00090 2.08937 A60 2.09306 0.00004 0.00000 -0.00042 -0.00042 2.09263 A61 2.08962 -0.00001 -0.00000 -0.00248 -0.00248 2.08715 A62 2.10050 -0.00002 -0.00000 0.00290 0.00290 2.10340 A63 2.11040 -0.00002 0.00000 -0.00035 -0.00035 2.11005 A64 2.07957 0.00003 -0.00000 -0.00410 -0.00411 2.07545 A65 2.09320 -0.00001 0.00000 0.00448 0.00448 2.09768 A66 2.10514 -0.00018 0.00001 -0.00189 -0.00197 2.10317 A67 2.13553 0.00031 -0.00001 0.00210 0.00199 2.13752 A68 2.04220 -0.00013 0.00000 -0.00079 -0.00087 2.04132 A69 2.09260 0.00005 -0.00000 0.00315 0.00314 2.09574 A70 2.08923 -0.00000 0.00001 -0.00501 -0.00501 2.08422 A71 2.10135 -0.00005 -0.00001 0.00182 0.00180 2.10315 A72 2.07015 -0.00005 -0.00000 0.00384 0.00384 2.07399 A73 2.07481 -0.00003 0.00000 0.00295 0.00296 2.07777 A74 2.13822 0.00007 0.00000 -0.00680 -0.00680 2.13142 A75 2.06257 -0.00004 -0.00000 0.00424 0.00421 2.06678 A76 2.09983 0.00004 0.00000 -0.00630 -0.00631 2.09353 A77 2.12078 -0.00000 -0.00000 0.00203 0.00202 2.12280 A78 2.07991 0.00005 0.00000 -0.00138 -0.00139 2.07853 A79 2.12070 -0.00005 -0.00000 0.00284 0.00284 2.12354 A80 2.08256 -0.00000 0.00000 -0.00146 -0.00145 2.08111 A81 2.07820 0.00018 -0.00000 -0.00223 -0.00224 2.07596 A82 2.05387 -0.00018 0.00000 0.00061 0.00060 2.05447 A83 2.15086 0.00000 -0.00000 0.00149 0.00148 2.15234 A84 3.13669 0.00036 0.00001 -0.06110 -0.06109 3.07560 A85 3.15118 -0.00059 0.00004 -0.08968 -0.08964 3.06154 D1 0.00158 -0.00012 0.00005 0.00641 0.00645 0.00803 D2 -3.13526 -0.00010 0.00006 -0.00030 -0.00024 -3.13550 D3 0.00332 0.00008 -0.00005 -0.00364 -0.00370 -0.00038 D4 -3.11977 0.00004 -0.00001 -0.01046 -0.01048 -3.13025 D5 1.22544 -0.00006 -0.00000 0.01183 0.01185 1.23728 D6 -0.87725 0.00020 -0.00001 -0.01054 -0.01057 -0.88782 D7 -2.97150 -0.00007 -0.00004 -0.01353 -0.01356 -2.98506 D8 0.01241 -0.00021 0.00005 -0.02576 -0.02565 -0.01323 D9 3.05800 -0.00024 0.00005 -0.03172 -0.03150 3.02650 D10 -0.01602 0.00030 -0.00002 0.04443 0.04438 0.02836 D11 -3.13898 0.00004 0.00005 -0.03315 -0.03273 3.11148 D12 -3.05311 0.00030 -0.00002 0.05232 0.05224 -3.00086 D13 0.10712 0.00004 0.00004 -0.02525 -0.02487 0.08225 D14 -1.38462 -0.00003 -0.00005 -0.01939 -0.01941 -1.40403 D15 2.76505 -0.00000 0.00001 -0.01341 -0.01349 2.75156 D16 0.72576 -0.00005 0.00003 -0.02099 -0.02103 0.70473 D17 1.64150 -0.00004 -0.00005 -0.02730 -0.02723 1.61427 D18 -0.49202 -0.00001 0.00001 -0.02131 -0.02131 -0.51333 D19 -2.53131 -0.00006 0.00003 -0.02889 -0.02885 -2.56016 D20 -0.00541 0.00005 -0.00008 -0.00006 -0.00023 -0.00564 D21 3.12688 0.00009 -0.00000 0.01160 0.01160 3.13849 D22 -0.00369 0.00012 0.00007 0.02540 0.02557 0.02189 D23 -3.13579 0.00008 -0.00001 0.01350 0.01350 -3.12229 D24 0.01160 -0.00025 -0.00003 -0.04064 -0.04068 -0.02908 D25 3.13351 0.00002 -0.00010 0.04107 0.04157 -3.10811 D26 -0.00604 0.00013 -0.00004 -0.00729 -0.00732 -0.01336 D27 3.13076 0.00011 -0.00005 -0.00051 -0.00057 3.13019 D28 0.00876 -0.00007 0.00001 0.00445 0.00446 0.01322 D29 -3.14000 -0.00008 0.00002 0.01563 0.01566 -3.12434 D30 1.16740 0.00023 0.00007 -0.00861 -0.00852 1.15888 D31 -3.00078 0.00005 0.00006 0.01632 0.01641 -2.98437 D32 -0.88227 0.00021 0.00007 0.01049 0.01055 -0.87172 D33 -3.01112 0.00016 -0.00001 -0.02151 -0.02155 -3.03266 D34 -0.89611 -0.00002 -0.00002 0.00343 0.00338 -0.89272 D35 1.22240 0.00014 -0.00001 -0.00240 -0.00247 1.21992 D36 -0.92868 0.00018 0.00000 -0.00982 -0.00979 -0.93847 D37 1.18633 -0.00001 -0.00001 0.01511 0.01514 1.20147 D38 -2.97835 0.00015 0.00000 0.00928 0.00928 -2.96907 D39 -0.99417 -0.00005 -0.00000 0.00972 0.00976 -0.98440 D40 1.14541 -0.00008 -0.00002 0.01806 0.01808 1.16349 D41 -3.07948 -0.00016 -0.00002 0.01849 0.01851 -3.06098 D42 -3.10522 0.00016 -0.00002 -0.00763 -0.00769 -3.11291 D43 -0.96565 0.00012 -0.00004 0.00071 0.00063 -0.96502 D44 1.09265 0.00005 -0.00004 0.00113 0.00105 1.09370 D45 1.06167 0.00014 0.00001 0.00902 0.00904 1.07071 D46 -3.08194 0.00010 -0.00000 0.01736 0.01736 -3.06458 D47 -1.02364 0.00002 -0.00000 0.01778 0.01778 -1.00586 D48 0.00558 0.00009 -0.00006 0.01746 0.01736 0.02293 D49 -3.10836 0.00014 -0.00005 0.04324 0.04314 -3.06522 D50 2.08939 0.00004 -0.00005 0.00499 0.00497 2.09436 D51 -1.02455 0.00009 -0.00004 0.03077 0.03076 -0.99379 D52 -2.08808 -0.00003 -0.00005 0.00498 0.00494 -2.08314 D53 1.08116 0.00003 -0.00004 0.03075 0.03073 1.11189 D54 1.02443 -0.00010 -0.00002 -0.00350 -0.00353 1.02091 D55 3.12158 -0.00010 -0.00000 -0.00226 -0.00229 3.11929 D56 -1.06654 -0.00011 -0.00005 0.00648 0.00640 -1.06014 D57 -1.11433 0.00006 0.00002 -0.00674 -0.00670 -1.12103 D58 0.98281 0.00006 0.00003 -0.00551 -0.00546 0.97735 D59 3.07787 0.00005 -0.00002 0.00324 0.00323 3.08110 D60 3.09496 0.00003 -0.00001 -0.01162 -0.01162 3.08334 D61 -1.09108 0.00003 -0.00000 -0.01038 -0.01038 -1.10146 D62 1.00398 0.00001 -0.00005 -0.00164 -0.00169 1.00230 D63 2.24032 -0.00002 0.00001 0.00023 0.00022 2.24054 D64 -0.89606 0.00000 0.00001 -0.00712 -0.00713 -0.90318 D65 -1.89665 0.00012 -0.00002 -0.00527 -0.00528 -1.90193 D66 1.25015 0.00014 -0.00002 -0.01262 -0.01262 1.23753 D67 0.18715 0.00010 0.00001 -0.00084 -0.00082 0.18632 D68 -2.94923 0.00012 0.00002 -0.00819 -0.00817 -2.95740 D69 -0.00746 -0.00002 0.00004 0.00044 0.00048 -0.00697 D70 -3.14132 -0.00001 0.00002 -0.01162 -0.01160 3.13027 D71 3.11366 0.00002 -0.00000 0.00804 0.00803 3.12169 D72 -0.02020 0.00003 -0.00002 -0.00402 -0.00405 -0.02424 D73 3.00893 0.00001 -0.00002 -0.00170 -0.00172 3.00721 D74 -0.13254 -0.00001 -0.00001 0.00624 0.00623 -0.12631 D75 -0.14078 -0.00000 0.00000 0.01096 0.01097 -0.12982 D76 3.00093 -0.00002 0.00001 0.01891 0.01892 3.01985 D77 3.13728 -0.00002 0.00001 0.00910 0.00910 -3.13680 D78 -0.01569 -0.00001 0.00002 0.00204 0.00206 -0.01363 D79 -0.00443 0.00000 0.00000 0.00127 0.00127 -0.00316 D80 3.12578 0.00001 0.00001 -0.00579 -0.00577 3.12001 D81 -3.13897 0.00002 -0.00002 -0.01093 -0.01094 3.13328 D82 -0.00308 0.00001 -0.00001 -0.00499 -0.00502 -0.00810 D83 0.00274 0.00000 -0.00001 -0.00318 -0.00319 -0.00044 D84 3.13863 -0.00001 -0.00000 0.00275 0.00273 3.14136 D85 0.00314 -0.00002 0.00001 -0.00051 -0.00051 0.00263 D86 3.13916 0.00001 -0.00000 -0.00212 -0.00212 3.13704 D87 -3.12721 -0.00002 0.00000 0.00651 0.00653 -3.12068 D88 0.00881 -0.00000 -0.00000 0.00491 0.00491 0.01372 D89 3.13992 0.00004 -0.00001 0.00326 0.00325 -3.14002 D90 -0.00010 0.00002 -0.00001 0.00159 0.00159 0.00148 D91 0.00386 0.00002 -0.00001 0.00484 0.00484 0.00869 D92 -3.13616 0.00000 -0.00000 0.00317 0.00318 -3.13299 D93 -3.14158 -0.00004 0.00001 -0.00514 -0.00513 3.13647 D94 0.00155 -0.00002 0.00001 -0.00689 -0.00688 -0.00533 D95 -0.00156 -0.00002 0.00001 -0.00347 -0.00347 -0.00503 D96 3.14157 -0.00000 0.00000 -0.00522 -0.00522 3.13635 D97 0.00021 0.00001 0.00000 0.00431 0.00431 0.00452 D98 -3.13563 0.00002 -0.00000 -0.00164 -0.00166 -3.13729 D99 3.14026 -0.00001 0.00000 0.00606 0.00607 -3.13686 D100 0.00442 -0.00000 -0.00000 0.00011 0.00010 0.00452 D101 -3.12044 0.00000 -0.00001 0.00712 0.00707 -3.11337 D102 0.01641 0.00001 0.00002 -0.00134 -0.00134 0.01506 D103 -0.00507 -0.00004 -0.00002 -0.01727 -0.01729 -0.02236 D104 3.13178 -0.00003 0.00001 -0.02573 -0.02570 3.10608 D105 0.00275 0.00004 -0.00003 -0.00365 -0.00371 -0.00096 D106 3.11966 -0.00001 0.00001 -0.01044 -0.01046 3.10920 D107 -3.11213 0.00010 -0.00002 0.02127 0.02124 -3.09090 D108 0.00478 0.00004 0.00002 0.01447 0.01449 0.01926 D109 -3.14096 0.00002 0.00002 0.00981 0.00984 -3.13113 D110 0.00154 0.00001 0.00000 0.00813 0.00814 0.00967 D111 0.00541 0.00001 -0.00001 0.01836 0.01835 0.02376 D112 -3.13528 -0.00000 -0.00003 0.01668 0.01665 -3.11862 D113 -3.13807 0.00001 0.00000 0.00327 0.00328 -3.13480 D114 -0.00055 -0.00001 -0.00001 -0.00638 -0.00637 -0.00692 D115 0.00261 0.00002 0.00001 0.00496 0.00498 0.00759 D116 3.14013 -0.00000 0.00001 -0.00469 -0.00467 3.13547 D117 -0.00298 -0.00002 -0.00001 -0.00806 -0.00809 -0.01106 D118 3.13359 -0.00004 -0.00001 -0.00722 -0.00725 3.12634 D119 -3.14045 0.00001 -0.00000 0.00173 0.00175 -3.13870 D120 -0.00388 -0.00001 0.00000 0.00258 0.00259 -0.00129 D121 3.11650 -0.00006 0.00003 -0.00852 -0.00851 3.10799 D122 -0.00074 -0.00001 -0.00001 -0.00177 -0.00180 -0.00253 D123 -0.02018 -0.00005 0.00003 -0.00935 -0.00934 -0.02952 D124 -3.13741 0.00000 -0.00001 -0.00261 -0.00263 -3.14004 Item Value Threshold Converged? Maximum Force 0.000590 0.000002 NO RMS Force 0.000114 0.000001 NO Maximum Displacement 0.286977 0.000006 NO RMS Displacement 0.059747 0.000004 NO Predicted change in Energy=-2.472732D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.895654 8.109885 6.745906 2 9 0 -1.829183 10.953398 3.031960 3 9 0 2.374659 9.441686 -0.048820 4 8 0 1.189613 8.363683 4.449380 5 7 0 1.083546 11.262608 4.925396 6 7 0 2.341888 11.022302 5.370742 7 7 0 2.302367 12.838919 4.000041 8 7 0 -0.483098 7.261415 6.527473 9 7 0 3.539292 4.073323 12.183987 10 6 0 3.026903 11.997142 4.789340 11 6 0 1.079649 12.355184 4.131746 12 6 0 0.011066 10.342625 5.204476 13 6 0 0.039293 9.137507 4.226706 14 6 0 -1.267947 8.277188 4.405708 15 6 0 -1.235360 7.066293 3.479469 16 6 0 -1.425646 7.854366 5.840626 17 6 0 -2.160906 7.381741 8.112301 18 6 0 -0.875362 6.992218 7.822048 19 6 0 2.800945 4.503055 11.383205 20 6 0 0.062669 6.348802 8.744372 21 6 0 -0.241387 6.204047 10.107858 22 6 0 0.650169 5.600619 10.976498 23 6 0 1.883083 5.125157 10.495052 24 6 0 2.201032 5.268293 9.134863 25 6 0 1.298389 5.870302 8.274737 26 6 0 0.140936 9.654111 2.803335 27 6 0 1.226483 9.302007 1.996743 28 6 0 1.327663 9.806040 0.708631 29 6 0 0.380663 10.673913 0.178218 30 6 0 -0.692230 11.048506 0.975651 31 6 0 -0.788193 10.536543 2.260700 32 1 0 4.091480 12.100815 4.941008 33 1 0 0.179851 12.705504 3.649149 34 1 0 1.071304 7.911142 5.299930 35 1 0 -2.121450 8.907878 4.139970 36 1 0 -2.708097 7.270989 9.037186 37 1 0 -1.180419 6.583991 10.495513 38 1 0 0.409003 5.496822 12.028464 39 1 0 3.154687 4.905193 8.766659 40 1 0 1.537377 5.979654 7.222900 41 1 0 1.991119 8.643718 2.391266 42 1 0 0.497670 11.051373 -0.831853 43 1 0 -1.453273 11.733033 0.620493 44 1 0 -0.925559 10.892925 5.122790 45 1 0 0.114969 9.986913 6.231149 46 1 0 -0.355306 6.454864 3.691217 47 1 0 -2.125709 6.449784 3.610292 48 1 0 -1.182348 7.385530 2.435478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.797533 0.000000 3 F 8.701620 5.426671 0.000000 4 O 4.693384 4.222421 4.774958 0.000000 5 N 5.393324 3.487793 5.452115 2.939661 0.000000 6 N 6.148584 4.782518 5.645447 3.040543 1.356283 7 N 7.544730 4.643498 5.285801 4.633343 2.196944 8 N 2.566718 5.259400 7.494530 2.886421 4.585909 9 N 9.342114 12.645772 13.409596 9.151630 10.507314 10 C 7.349531 5.268716 5.510315 4.085736 2.081992 11 C 6.376474 3.411134 5.257628 4.005629 1.350414 12 C 3.976198 2.911939 5.830556 2.423914 1.440301 13 C 4.002036 2.866370 4.881248 1.404146 2.468741 14 C 2.855513 3.060109 5.870898 2.459469 3.835665 15 C 3.809892 3.957584 5.578849 2.916238 5.007703 16 C 1.745207 4.201839 7.186618 3.005753 4.330104 17 C 1.713792 6.219055 9.561309 5.060354 5.978625 18 C 2.547320 6.288534 8.860761 4.185681 5.519433 19 C 8.183215 11.523381 12.460457 8.098072 9.504962 20 C 3.980823 7.577140 9.603721 4.876136 6.306524 21 C 4.688291 8.668666 10.976526 6.223357 7.362228 22 C 6.063595 9.895207 11.801920 7.108361 8.298299 23 C 6.767645 10.170893 11.403829 6.893410 8.326381 24 C 6.305392 9.263286 10.088973 5.705975 7.409466 25 C 4.994302 7.943946 9.121115 4.567509 6.351472 26 C 5.210506 2.371030 3.628971 2.339742 2.824698 27 C 6.400603 3.624342 2.349925 2.626259 3.527236 28 C 7.560558 4.084111 1.342641 4.011565 4.467918 29 C 7.774511 3.620134 2.354985 4.922844 4.834905 30 C 6.840060 2.351619 3.610709 4.776652 4.335863 31 C 5.517892 1.360981 4.066476 3.663790 3.336343 32 H 8.246527 6.325763 5.909046 4.756962 3.122579 33 H 6.337850 2.736241 5.398580 4.528952 2.127774 34 H 4.226949 4.776173 5.714055 0.970683 3.372350 35 H 2.833211 2.344623 6.168137 3.369721 4.053843 36 H 2.447220 7.098969 10.634935 6.118340 6.871418 37 H 4.396582 8.672787 11.488601 6.733504 7.618477 38 H 6.756794 10.757359 12.856381 8.140685 9.173487 39 H 7.138636 9.711154 9.944892 5.870397 7.711138 40 H 4.941374 7.323649 8.097198 3.673819 5.778762 41 H 6.567223 4.509968 2.595742 2.226356 3.755541 42 H 8.808487 4.511418 2.593708 5.966061 5.790837 43 H 7.261429 2.562091 4.511243 5.744366 5.018858 44 H 3.776385 2.278545 6.304212 3.365190 2.052348 45 H 3.584977 3.866346 6.696378 2.639023 2.066525 46 H 4.303904 4.779512 5.510144 2.570053 5.167968 47 H 3.630541 4.550267 6.526400 3.918985 5.932292 48 H 4.694668 3.674761 4.801230 3.261715 5.134754 6 7 8 9 10 6 N 0.000000 7 N 2.276067 0.000000 8 N 4.843846 6.727204 0.000000 9 N 9.805223 12.055813 7.638043 0.000000 10 C 1.325740 1.362547 6.145594 10.850357 0.000000 11 C 2.214708 1.321509 5.841932 11.810066 2.086247 12 C 2.433585 3.596138 3.389450 10.023278 3.464829 13 C 3.187980 4.344345 3.014323 10.060531 4.173714 14 C 4.636577 5.806987 2.479853 10.063978 5.694820 15 C 5.658942 6.790414 3.145521 10.369369 6.648002 16 C 4.944787 6.490886 1.308337 8.898602 6.171952 17 C 6.406636 8.161634 2.311104 7.747033 7.697880 18 C 5.709744 7.673956 1.379226 6.858253 7.033794 19 C 8.880374 11.146584 6.478551 1.170930 9.984561 20 C 6.198211 8.345450 2.458733 5.394040 7.505512 21 C 7.233890 9.370040 3.741071 4.810803 8.516355 22 C 7.980042 10.187920 4.882250 3.483920 9.211151 23 C 7.825943 10.092725 5.089607 2.588800 9.004868 24 C 6.877286 9.148281 4.239761 3.537803 8.052518 25 C 6.005430 8.236663 2.856891 4.851084 7.257680 26 C 3.647974 4.030744 4.470303 11.432001 4.214596 27 C 3.948090 4.204817 5.254921 11.681959 4.278302 28 C 4.923741 4.580588 6.604006 13.016879 4.933613 29 C 5.561482 4.794427 7.259770 14.059986 5.478683 30 C 5.340729 4.617372 6.723728 13.863108 5.410738 31 C 4.439113 4.228215 5.387476 12.608409 4.804407 32 H 2.099746 2.152009 6.845686 10.826185 1.080312 33 H 3.235963 2.155458 6.193735 12.595391 3.147622 34 H 3.361356 5.242920 2.084507 8.258938 4.558560 35 H 5.089889 5.919697 3.330947 10.960070 6.039104 36 H 7.281312 9.026595 3.354008 7.691378 8.559845 37 H 7.639930 9.666699 4.085401 5.606254 8.919875 38 H 8.865226 11.042952 5.845557 3.442274 10.075340 39 H 7.043573 9.294682 4.878444 3.538087 8.132105 40 H 5.431946 7.617188 2.491756 5.679273 6.659660 41 H 3.828574 4.503859 5.014052 10.917084 4.250772 42 H 6.471026 5.458888 8.335788 15.078353 6.236130 43 H 6.121539 5.171959 7.471882 14.741481 6.125440 44 H 3.279395 3.932807 3.918771 10.784358 4.117335 45 H 2.602210 4.230424 2.806035 9.062716 3.820889 46 H 5.563915 6.922049 2.951475 9.641928 6.584988 47 H 6.630726 7.783368 3.444831 10.547419 7.662425 48 H 5.853386 6.658120 4.153165 11.326872 6.672738 11 12 13 14 15 11 C 0.000000 12 C 2.518534 0.000000 13 C 3.383016 1.552141 0.000000 14 C 4.713418 2.557329 1.575140 0.000000 15 C 5.810086 3.906863 2.544215 1.524876 0.000000 16 C 5.427167 2.942832 2.529276 1.504207 2.496464 17 C 7.147108 4.683987 4.798067 3.916381 4.734900 18 C 6.797190 4.343116 4.285481 3.671056 4.358105 19 C 10.826008 8.947664 8.962163 8.915461 9.237478 20 C 7.641151 5.337054 5.309118 4.930844 5.469816 21 C 8.677300 6.421426 6.578140 6.153557 6.757737 22 C 9.625967 7.497420 7.644766 7.349727 7.868220 23 C 9.664909 7.662676 7.667508 7.546152 7.919035 24 C 8.747154 6.781794 6.613164 6.591826 6.857483 25 C 7.698436 5.575426 5.352244 5.229586 5.553817 26 C 3.153038 2.501279 1.517628 2.539382 3.008014 27 C 3.728497 3.584645 2.531642 3.616012 3.641093 28 C 4.275203 4.715292 3.805744 4.768957 4.663994 29 C 4.352658 5.050705 4.343654 5.131654 5.150214 30 C 3.848103 4.344636 3.841406 4.447127 4.735199 31 C 3.208909 3.056508 2.550924 3.152127 3.705130 32 H 3.129015 4.450890 5.070664 6.605310 7.473803 33 H 1.079472 2.833855 3.617172 4.720009 5.816555 34 H 4.595022 2.654303 1.928945 2.530951 3.057540 35 H 4.704361 2.781958 2.174640 1.094008 2.147755 36 H 8.016196 5.614130 5.845747 4.953490 5.753179 37 H 8.883248 6.598638 6.877942 6.321416 7.032817 38 H 10.480699 8.378960 8.617349 8.285470 8.846044 39 H 9.016128 7.220607 6.944735 7.067386 7.203975 40 H 7.100150 5.043727 4.603637 4.591849 4.783528 41 H 4.199408 3.836802 2.724388 3.848873 3.752682 42 H 5.164875 6.097244 5.427892 6.184298 6.121417 43 H 4.373975 5.009034 4.687139 5.128846 5.477197 44 H 2.672308 1.089390 2.194402 2.733773 4.176074 45 H 3.308596 1.091505 2.178305 2.857946 4.233811 46 H 6.088262 4.187943 2.763880 2.159693 1.092327 47 H 6.739435 4.718203 3.505861 2.169758 1.090834 48 H 5.717641 4.223269 2.787531 2.164298 1.092996 16 17 18 19 20 16 C 0.000000 17 C 2.434027 0.000000 18 C 2.229830 1.374263 0.000000 19 C 7.734051 6.603455 5.691486 0.000000 20 C 3.593542 2.531948 1.464434 4.227101 0.000000 21 C 4.726023 3.008948 2.499614 3.711559 1.404457 22 C 5.980432 4.390690 3.770192 2.448652 2.426381 23 C 6.329293 5.208025 4.270818 1.420668 2.806438 24 C 5.540086 4.953665 3.762924 2.449598 2.427464 25 C 4.157135 3.778565 2.487733 3.713437 1.405889 26 C 3.862434 6.216692 5.771136 10.354863 6.799052 27 C 4.889262 7.249957 6.609618 10.659012 7.456968 28 C 6.142241 8.535905 7.960629 12.009944 8.838882 29 C 6.578409 8.958105 8.576748 13.018794 9.601390 30 C 5.865869 8.156835 7.959910 12.781330 9.110989 31 C 4.518439 6.788104 6.595334 11.511081 7.765252 32 H 7.019994 8.450981 7.685549 10.044568 7.986397 33 H 5.560012 7.330847 7.153195 11.574366 8.147557 34 H 2.555452 4.317045 3.315872 7.184216 3.914388 35 H 2.118080 4.255592 4.333611 9.802902 5.702610 36 H 3.493280 1.080322 2.216572 6.596575 2.934844 37 H 4.831351 2.697676 2.721603 4.579253 2.160342 38 H 6.871192 5.049127 4.645400 2.669330 3.410436 39 H 6.183748 5.900594 4.635651 2.670798 3.412489 40 H 3.768916 4.053909 2.684320 4.591850 2.150794 41 H 4.918887 7.180678 6.359053 9.932567 7.024779 42 H 7.644736 10.026571 9.656705 14.049669 10.677429 43 H 6.503431 8.692622 8.641279 13.645766 9.863338 44 H 3.161996 4.774062 4.743841 9.690721 5.894192 45 H 2.659654 3.937672 3.532692 7.989421 4.422090 46 H 2.779243 4.864697 4.197973 8.540385 5.071522 47 H 2.727147 4.597594 4.426792 9.406373 5.581933 48 H 3.445873 5.760548 5.409628 10.209658 6.513603 21 22 23 24 25 21 C 0.000000 22 C 1.383305 0.000000 23 C 2.413979 1.406390 0.000000 24 C 2.790656 2.430481 1.404170 0.000000 25 C 2.417153 2.791493 2.413898 1.384555 0.000000 26 C 8.087346 9.137325 9.094449 7.972931 6.752270 27 C 8.805804 9.729770 9.492021 8.256715 7.155067 28 C 10.187333 11.116370 10.862467 9.610167 8.528591 29 C 10.907080 11.933726 11.810293 10.618661 9.458886 30 C 10.347428 11.467278 11.503795 10.409350 9.168044 31 C 8.980391 10.119159 10.208985 9.162098 7.892799 32 H 8.957787 9.514322 9.186089 8.236842 7.598315 33 H 9.173948 10.217174 10.355146 9.459933 8.328697 34 H 5.268160 6.143232 5.950630 4.792457 3.614703 35 H 6.816233 8.084426 8.410251 7.541842 6.165912 36 H 2.892985 4.222442 5.273414 5.302817 4.312213 37 H 1.084627 2.132937 3.393117 3.875131 3.403775 38 H 2.147533 1.084235 2.159259 3.411234 3.875688 39 H 3.875456 3.411689 2.157013 1.084839 2.149248 40 H 3.396666 3.875604 3.399508 2.145244 1.084175 41 H 8.395348 9.206781 8.835343 7.544114 6.541173 42 H 11.988330 13.006581 12.858390 11.648214 10.507837 43 H 11.047554 12.217930 12.341078 11.297845 10.026501 44 H 6.877832 8.047193 8.367605 7.583454 6.333045 45 H 5.428254 6.484162 6.704011 5.920185 4.745864 46 H 6.422552 7.403786 7.284963 6.129935 4.907656 47 H 6.769743 7.917549 8.076198 7.116002 5.815264 48 H 7.819638 8.915888 8.914196 7.798186 6.522800 26 27 28 29 30 26 C 0.000000 27 C 1.397491 0.000000 28 C 2.412300 1.386910 0.000000 29 C 2.826430 2.429932 1.389731 0.000000 30 C 2.445186 2.788251 2.386418 1.388278 0.000000 31 C 1.391553 2.377534 2.723857 2.392033 1.386602 32 H 5.114959 4.970939 5.551369 6.204062 6.302007 33 H 3.166689 3.925516 4.286142 4.026791 3.264010 34 H 3.183788 3.587426 4.973569 5.860189 5.626055 35 H 2.731638 3.994673 4.947440 5.007487 4.078955 36 H 7.256525 8.317078 9.595763 9.980062 9.128072 37 H 8.386967 9.241746 10.604486 11.207632 10.526063 38 H 10.122149 10.760257 12.147095 12.931798 12.417672 39 H 8.197326 8.299500 9.606671 10.711427 10.641375 40 H 5.914747 6.200597 7.557838 8.544098 8.348205 41 H 2.147992 1.083356 2.149983 3.407762 3.871347 42 H 3.910780 3.404762 2.147751 1.084625 2.164010 43 H 3.410018 3.871052 3.384476 2.163483 1.083467 44 H 2.837595 4.115152 5.073769 5.118884 4.156611 45 H 3.444030 4.431112 5.656991 6.097584 5.422067 46 H 3.357047 3.671446 4.791511 5.539240 5.346902 47 H 4.007065 4.687846 5.622266 5.992020 5.490395 48 H 2.651954 3.109314 3.891147 4.283887 3.973500 31 32 33 34 35 31 C 0.000000 32 H 5.782923 0.000000 33 H 2.751235 4.163579 0.000000 34 H 4.425763 5.177224 5.148366 0.000000 35 H 2.821663 7.031145 4.467533 3.540150 0.000000 36 H 7.763417 9.291939 8.179556 5.353573 5.196757 37 H 9.142683 9.438262 9.284178 5.815984 6.832196 38 H 11.056278 10.363657 11.055792 7.179189 8.959175 39 H 9.464983 8.203058 9.792008 5.039288 8.078698 40 H 7.127198 7.014206 7.736384 2.765083 5.609453 41 H 3.365176 4.781654 4.621804 3.137364 4.476714 42 H 3.388566 6.880605 4.787122 6.912949 6.014432 43 H 2.136399 7.038920 3.575688 6.548089 4.562311 44 H 2.887463 5.163596 2.584375 3.593031 2.517240 45 H 4.108803 4.684622 3.749890 2.467908 3.246369 46 H 4.346708 7.294700 6.273648 2.596906 3.055801 47 H 4.506878 8.506374 6.667170 3.900171 2.514519 48 H 3.180376 7.504989 5.624119 3.682431 2.470780 36 37 38 39 40 36 H 0.000000 37 H 2.220919 0.000000 38 H 4.670302 2.461329 0.000000 39 H 6.327907 4.959884 4.304437 0.000000 40 H 4.794082 4.296701 4.959818 2.480595 0.000000 41 H 8.254409 8.943151 10.260684 7.481717 5.536046 42 H 11.043830 12.291570 14.008878 11.703277 9.575091 43 H 9.608597 11.140157 13.133933 11.585021 9.254034 44 H 5.623020 6.891880 8.864948 8.110433 5.883600 45 H 4.818692 5.607380 7.338681 6.441473 4.366342 46 H 5.897548 6.855358 8.426844 6.362519 4.034955 47 H 5.519486 6.951104 8.842993 7.540323 5.166252 48 H 6.776694 8.099792 9.905806 8.065098 5.682676 41 42 43 44 45 41 H 0.000000 42 H 4.291350 0.000000 43 H 4.954123 2.525895 0.000000 44 H 4.585539 6.124416 4.610309 0.000000 45 H 4.479823 7.153009 6.081758 1.769750 0.000000 46 H 3.462176 6.504892 6.204349 4.697975 4.375818 47 H 4.821581 6.912987 6.107683 4.844534 4.939718 48 H 3.414072 5.190021 4.718936 4.425993 4.780936 46 47 48 46 H 0.000000 47 H 1.772259 0.000000 48 H 1.768337 1.773623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2456286 0.0698157 0.0642494 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3128.2113538972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.012094 -0.011144 0.021427 Rot= 1.000000 0.000533 0.000089 -0.000515 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= 39792492. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 27. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3448 2357. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 27. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2103 332. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28345988 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000232562 0.000518115 -0.000019926 2 9 -0.001231723 -0.000089587 -0.000823327 3 9 0.002115893 -0.000381990 -0.001410408 4 8 0.000422233 -0.002518136 0.001199641 5 7 0.001899126 0.004006317 0.005887635 6 7 0.002127975 -0.000641316 -0.000330852 7 7 0.001105350 0.002558566 0.003835451 8 7 0.000718705 0.001746811 -0.001585578 9 7 -0.001777381 -0.001972395 -0.004767800 10 6 -0.002396813 0.000579602 -0.002777388 11 6 0.002146984 -0.005644462 -0.003700871 12 6 -0.000878529 -0.002301849 -0.000766887 13 6 -0.005874171 0.001524743 0.000192346 14 6 0.003948358 0.002074710 0.001746498 15 6 0.001065360 -0.000941805 0.000408272 16 6 0.001663585 -0.001480122 -0.000534377 17 6 -0.000933827 0.000347714 -0.000708782 18 6 0.001251055 0.000029037 -0.000777479 19 6 0.002901855 0.003964888 0.009119380 20 6 0.001585319 -0.000679179 -0.000530761 21 6 0.000840752 0.000462550 -0.000911755 22 6 0.001396116 -0.000893962 -0.000732269 23 6 -0.001765804 -0.001334930 -0.004382751 24 6 -0.000979244 -0.000237288 0.000878212 25 6 -0.001930846 0.001362768 0.000573197 26 6 0.002403426 -0.001391419 -0.002159042 27 6 0.000224793 -0.000669245 0.000217804 28 6 -0.004710337 0.001774784 0.002524151 29 6 0.003354985 -0.000809537 -0.001798095 30 6 -0.001041648 -0.000570144 0.001959506 31 6 -0.001813654 0.000207761 -0.002099219 32 1 0.000582366 0.000348911 0.000081885 33 1 -0.000932675 0.002459003 0.000231926 34 1 -0.001390815 -0.000306621 0.001748050 35 1 0.000090248 0.001070270 0.000059870 36 1 -0.000398400 -0.000008658 -0.000128251 37 1 -0.000490575 -0.000117863 0.000679773 38 1 -0.000220220 -0.000123431 0.000271360 39 1 -0.000186496 -0.000159305 -0.000314003 40 1 0.000364030 -0.000137044 -0.000201988 41 1 -0.000565715 -0.000112512 -0.000874631 42 1 -0.000486251 -0.000068123 0.000396032 43 1 -0.000129760 0.000306738 -0.000305673 44 1 -0.001743827 -0.000378345 0.000002335 45 1 0.000838368 -0.000261853 0.000752885 46 1 -0.000029294 -0.000450715 0.000061209 47 1 -0.000809613 -0.000448887 -0.000173377 48 1 -0.000561826 -0.000212563 -0.000011929 ------------------------------------------------------------------- Cartesian Forces: Max 0.009119380 RMS 0.001898909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008315236 RMS 0.001463323 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00003 0.00000 0.00000 0.00004 0.00205 Eigenvalues --- 0.00349 0.00544 0.00852 0.00945 0.01052 Eigenvalues --- 0.01292 0.01428 0.01723 0.01821 0.01928 Eigenvalues --- 0.01973 0.02047 0.02062 0.02121 0.02131 Eigenvalues --- 0.02151 0.02163 0.02176 0.02192 0.02205 Eigenvalues --- 0.02210 0.02222 0.02230 0.02241 0.02248 Eigenvalues --- 0.02286 0.02325 0.02440 0.02770 0.03082 Eigenvalues --- 0.03273 0.04206 0.04603 0.04816 0.05176 Eigenvalues --- 0.05463 0.05482 0.05623 0.05858 0.06413 Eigenvalues --- 0.07017 0.07988 0.08918 0.09622 0.12494 Eigenvalues --- 0.13048 0.14607 0.14839 0.15583 0.15746 Eigenvalues --- 0.15951 0.15990 0.15998 0.16006 0.16007 Eigenvalues --- 0.16015 0.16019 0.16057 0.16165 0.16939 Eigenvalues --- 0.17293 0.18692 0.19362 0.19821 0.21690 Eigenvalues --- 0.22073 0.22352 0.22672 0.23090 0.23459 Eigenvalues --- 0.23634 0.24042 0.24345 0.24811 0.24969 Eigenvalues --- 0.25010 0.25206 0.25351 0.25652 0.26428 Eigenvalues --- 0.27160 0.28870 0.29702 0.29919 0.30532 Eigenvalues --- 0.31473 0.32829 0.33831 0.34325 0.34443 Eigenvalues --- 0.34519 0.34600 0.34767 0.35121 0.35234 Eigenvalues --- 0.35376 0.35391 0.35443 0.35513 0.35520 Eigenvalues --- 0.35713 0.35853 0.35983 0.36583 0.37870 Eigenvalues --- 0.38295 0.39243 0.40601 0.41433 0.42219 Eigenvalues --- 0.42679 0.43214 0.43552 0.44239 0.45222 Eigenvalues --- 0.45874 0.46588 0.46784 0.47024 0.47425 Eigenvalues --- 0.47994 0.48959 0.49298 0.50445 0.51276 Eigenvalues --- 0.53038 0.53152 0.55175 0.57496 0.61779 Eigenvalues --- 0.63253 0.73860 1.36356 RFO step: Lambda=-3.72329164D-04 EMin=-3.47820997D-05 Quartic linear search produced a step of -0.97839. Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.17167031 RMS(Int)= 0.00429855 Iteration 2 RMS(Cart)= 0.00943110 RMS(Int)= 0.00011305 Iteration 3 RMS(Cart)= 0.00002790 RMS(Int)= 0.00011242 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29796 -0.00065 -0.00382 0.00017 -0.00371 3.29425 R2 3.23860 -0.00091 -0.00163 -0.00160 -0.00321 3.23539 R3 2.57188 0.00045 0.00014 -0.00320 -0.00306 2.56882 R4 2.53722 0.00255 0.00758 0.00677 0.01435 2.55157 R5 2.65345 0.00123 0.00819 0.00078 0.00898 2.66243 R6 1.83433 0.00184 0.00503 -0.00492 0.00011 1.83444 R7 2.56300 0.00154 0.00420 0.00555 0.00976 2.57276 R8 2.55191 0.00070 -0.00079 -0.00212 -0.00301 2.54891 R9 2.72177 0.00510 0.00939 0.01060 0.01999 2.74176 R10 2.50529 0.00070 0.00125 -0.00324 -0.00188 2.50341 R11 2.57484 -0.00225 -0.00560 0.00375 -0.00180 2.57304 R12 2.49729 0.00032 0.00151 0.01465 0.01607 2.51336 R13 2.47240 -0.00199 -0.00224 -0.00062 -0.00291 2.46949 R14 2.60636 -0.00078 -0.00073 0.00048 -0.00022 2.60614 R15 2.21274 -0.00366 -0.00352 0.00024 -0.00328 2.20946 R16 2.04149 0.00062 0.00196 -0.00134 0.00061 2.04211 R17 2.03991 0.00147 0.00466 -0.00077 0.00389 2.04379 R18 2.93312 0.00253 -0.00230 0.01265 0.01035 2.94347 R19 2.05865 0.00131 0.00531 0.00096 0.00627 2.06492 R20 2.06265 0.00087 0.00225 -0.00002 0.00223 2.06487 R21 2.97658 -0.00646 -0.01742 -0.00258 -0.02000 2.95659 R22 2.86790 0.00336 0.00296 -0.00651 -0.00355 2.86435 R23 2.88160 0.00145 0.00493 -0.00093 0.00399 2.88559 R24 2.84254 -0.00448 -0.00753 -0.00192 -0.00945 2.83309 R25 2.06738 0.00053 0.00088 -0.00221 -0.00132 2.06606 R26 2.06420 0.00024 0.00005 0.00010 0.00014 2.06434 R27 2.06138 0.00089 0.00268 0.00082 0.00350 2.06488 R28 2.06546 -0.00008 0.00014 -0.00026 -0.00012 2.06534 R29 2.59698 0.00135 0.00192 0.00024 0.00223 2.59921 R30 2.04151 0.00009 0.00026 -0.00012 0.00015 2.04166 R31 2.76738 -0.00044 -0.00108 0.00257 0.00150 2.76888 R32 2.68467 0.00262 0.00633 0.00082 0.00715 2.69183 R33 2.65404 -0.00027 -0.00079 0.00466 0.00388 2.65792 R34 2.65675 -0.00211 -0.00438 0.00387 -0.00049 2.65626 R35 2.61407 -0.00008 0.00032 -0.00072 -0.00040 2.61366 R36 2.04965 0.00063 0.00176 -0.00004 0.00172 2.05137 R37 2.65769 -0.00168 -0.00365 0.00404 0.00038 2.65807 R38 2.04891 0.00027 0.00091 -0.00045 0.00046 2.04937 R39 2.65350 -0.00063 -0.00211 0.00348 0.00135 2.65485 R40 2.61643 0.00003 0.00062 -0.00128 -0.00066 2.61577 R41 2.05005 -0.00001 0.00003 -0.00077 -0.00074 2.04931 R42 2.04879 0.00026 0.00072 0.00026 0.00098 2.04977 R43 2.64087 -0.00050 -0.00329 -0.00162 -0.00493 2.63594 R44 2.62965 0.00312 0.00655 0.00597 0.01255 2.64221 R45 2.62088 -0.00044 -0.00044 -0.00134 -0.00183 2.61905 R46 2.04725 -0.00065 -0.00148 0.00173 0.00025 2.04750 R47 2.62621 -0.00186 -0.00528 0.00366 -0.00166 2.62455 R48 2.62347 0.00106 0.00452 -0.00401 0.00052 2.62399 R49 2.04964 -0.00044 -0.00159 -0.00039 -0.00198 2.04766 R50 2.62030 -0.00080 -0.00266 0.00075 -0.00186 2.61844 R51 2.04746 0.00038 0.00098 0.00003 0.00101 2.04847 A1 1.56104 -0.00113 -0.00105 -0.00253 -0.00392 1.55713 A2 1.87133 -0.00238 -0.01222 -0.00290 -0.01512 1.85621 A3 1.91666 -0.00143 -0.00152 0.00820 0.00654 1.92320 A4 2.11070 0.00162 0.01051 -0.01902 -0.00859 2.10211 A5 2.25044 -0.00020 -0.00835 0.00750 -0.00094 2.24950 A6 1.77737 -0.00019 -0.00246 -0.01534 -0.01757 1.75980 A7 1.78045 -0.00031 -0.00141 -0.01718 -0.01860 1.76185 A8 1.95662 -0.00128 -0.00178 -0.00059 -0.00264 1.95397 A9 2.01924 0.00105 0.00390 0.02172 0.02576 2.04499 A10 2.11551 -0.00028 -0.00189 -0.00941 -0.01141 2.10410 A11 2.14843 -0.00076 -0.00205 -0.01229 -0.01445 2.13399 A12 1.93057 0.00095 0.00184 0.00187 0.00430 1.93487 A13 2.12671 0.00086 0.00861 0.01342 0.02280 2.14951 A14 2.22420 -0.00163 -0.00894 -0.01738 -0.02557 2.19863 A15 1.93942 0.00832 0.02798 0.01271 0.04065 1.98007 A16 1.87865 -0.00135 0.00038 -0.01498 -0.01445 1.86420 A17 1.89603 -0.00342 -0.01193 -0.00003 -0.01236 1.88367 A18 1.93971 -0.00228 -0.00964 -0.00892 -0.01828 1.92143 A19 1.91535 -0.00264 -0.00639 0.01045 0.00393 1.91927 A20 1.89336 0.00123 -0.00111 0.00025 -0.00092 1.89244 A21 1.92078 -0.00150 -0.00148 0.00095 -0.00054 1.92025 A22 1.94000 -0.00083 -0.01393 0.00289 -0.01105 1.92895 A23 1.85611 0.00126 0.00738 0.00433 0.01172 1.86783 A24 1.91494 -0.00124 -0.00944 -0.00349 -0.01290 1.90204 A25 1.90471 0.00436 0.01792 -0.00459 0.01332 1.91803 A26 1.92633 -0.00186 0.00034 0.00001 0.00037 1.92670 A27 1.92512 0.00300 0.01181 0.00982 0.02162 1.94674 A28 1.92724 -0.00296 -0.00271 0.00343 0.00079 1.92803 A29 1.88073 -0.00034 -0.00003 -0.00250 -0.00264 1.87809 A30 1.93742 -0.00066 -0.01131 -0.00677 -0.01812 1.91930 A31 1.90384 -0.00040 0.00144 0.00483 0.00614 1.90998 A32 1.88806 0.00136 0.00093 -0.00902 -0.00810 1.87997 A33 1.92193 0.00041 0.00297 -0.00159 0.00139 1.92332 A34 1.93747 -0.00004 -0.00418 0.00449 0.00031 1.93777 A35 1.92761 0.00021 0.00330 0.00017 0.00348 1.93109 A36 1.89441 -0.00021 -0.00036 -0.00156 -0.00192 1.89248 A37 1.88554 -0.00000 0.00460 -0.00589 -0.00127 1.88427 A38 1.89570 -0.00039 -0.00633 0.00415 -0.00218 1.89352 A39 1.98324 0.00220 0.00330 0.00252 0.00544 1.98868 A40 2.14359 -0.00014 -0.00240 -0.00513 -0.00751 2.13608 A41 2.15635 -0.00206 -0.00091 0.00255 0.00167 2.15802 A42 1.93166 0.00015 0.00018 0.00342 0.00351 1.93517 A43 2.10480 -0.00045 -0.00220 -0.00233 -0.00450 2.10030 A44 2.24666 0.00030 0.00192 -0.00111 0.00085 2.24750 A45 1.99212 0.00007 -0.00059 -0.00236 -0.00320 1.98892 A46 2.08833 -0.00030 -0.00047 -0.00099 -0.00160 2.08674 A47 2.20272 0.00023 0.00105 0.00344 0.00436 2.20708 A48 2.11537 0.00035 0.00084 0.00326 0.00397 2.11935 A49 2.09689 -0.00025 -0.00053 -0.00155 -0.00220 2.09469 A50 2.07090 -0.00009 -0.00028 -0.00158 -0.00190 2.06899 A51 2.11187 0.00005 -0.00057 0.00067 0.00012 2.11198 A52 2.09244 0.00052 0.00400 0.00012 0.00409 2.09654 A53 2.07873 -0.00057 -0.00333 -0.00073 -0.00409 2.07464 A54 2.09154 0.00012 0.00099 0.00042 0.00139 2.09293 A55 2.10326 -0.00019 -0.00243 0.00329 0.00085 2.10412 A56 2.08836 0.00007 0.00144 -0.00366 -0.00223 2.08613 A57 2.09487 -0.00074 0.00144 -0.00226 -0.00081 2.09407 A58 2.09894 0.00112 -0.00056 0.00336 0.00280 2.10174 A59 2.08937 -0.00038 -0.00089 -0.00110 -0.00200 2.08738 A60 2.09263 0.00038 0.00041 0.00076 0.00118 2.09382 A61 2.08715 0.00010 0.00242 -0.00252 -0.00010 2.08704 A62 2.10340 -0.00048 -0.00284 0.00176 -0.00109 2.10232 A63 2.11005 -0.00008 0.00034 0.00087 0.00121 2.11126 A64 2.07545 0.00040 0.00403 -0.00115 0.00280 2.07825 A65 2.09768 -0.00032 -0.00438 0.00029 -0.00417 2.09352 A66 2.10317 0.00001 0.00193 -0.00611 -0.00414 2.09903 A67 2.13752 0.00084 -0.00195 0.00286 0.00095 2.13848 A68 2.04132 -0.00081 0.00085 0.00273 0.00369 2.04502 A69 2.09574 -0.00008 -0.00307 -0.00321 -0.00631 2.08943 A70 2.08422 0.00052 0.00490 -0.00200 0.00292 2.08715 A71 2.10315 -0.00044 -0.00176 0.00506 0.00332 2.10647 A72 2.07399 -0.00063 -0.00376 -0.00077 -0.00450 2.06950 A73 2.07777 -0.00090 -0.00289 -0.00137 -0.00424 2.07353 A74 2.13142 0.00153 0.00665 0.00214 0.00874 2.14016 A75 2.06678 -0.00070 -0.00412 0.00056 -0.00358 2.06320 A76 2.09353 0.00078 0.00617 0.00050 0.00663 2.10016 A77 2.12280 -0.00007 -0.00197 -0.00097 -0.00298 2.11982 A78 2.07853 0.00021 0.00136 0.00004 0.00149 2.08002 A79 2.12354 -0.00034 -0.00278 0.00031 -0.00252 2.12102 A80 2.08111 0.00013 0.00142 -0.00033 0.00104 2.08214 A81 2.07596 0.00134 0.00219 0.00513 0.00695 2.08292 A82 2.05447 -0.00119 -0.00059 -0.00185 -0.00281 2.05166 A83 2.15234 -0.00014 -0.00145 -0.00220 -0.00385 2.14849 A84 3.07560 0.00591 0.05977 -0.01318 0.04659 3.12219 A85 3.06154 0.00569 0.08770 0.02249 0.11019 3.17173 D1 0.00803 -0.00044 -0.00631 -0.04031 -0.04663 -0.03860 D2 -3.13550 -0.00010 0.00024 -0.07453 -0.07427 3.07342 D3 -0.00038 0.00028 0.00362 0.02682 0.03036 0.02998 D4 -3.13025 0.00032 0.01026 0.02853 0.03876 -3.09150 D5 1.23728 -0.00274 -0.01159 -0.01097 -0.02258 1.21470 D6 -0.88782 0.00041 0.01034 -0.00914 0.00121 -0.88661 D7 -2.98506 0.00236 0.01327 -0.01345 -0.00016 -2.98523 D8 -0.01323 0.00089 0.02509 -0.02004 0.00515 -0.00808 D9 3.02650 0.00083 0.03081 -0.05067 -0.01982 3.00669 D10 0.02836 -0.00204 -0.04342 0.02705 -0.01646 0.01190 D11 3.11148 0.00098 0.03203 -0.00921 0.02282 3.13430 D12 -3.00086 -0.00209 -0.05112 0.06283 0.01172 -2.98914 D13 0.08225 0.00092 0.02433 0.02657 0.05101 0.13326 D14 -1.40403 0.00116 0.01899 0.06328 0.08218 -1.32184 D15 2.75156 -0.00026 0.01319 0.07627 0.08956 2.84113 D16 0.70473 0.00084 0.02058 0.08414 0.10462 0.80935 D17 1.61427 0.00103 0.02664 0.02576 0.05238 1.66665 D18 -0.51333 -0.00039 0.02085 0.03876 0.05976 -0.45357 D19 -2.56016 0.00072 0.02823 0.04662 0.07481 -2.48535 D20 -0.00564 0.00051 0.00022 0.00740 0.00770 0.00207 D21 3.13849 -0.00072 -0.01135 0.00126 -0.01009 3.12840 D22 0.02189 -0.00168 -0.02502 0.00778 -0.01727 0.00462 D23 -3.12229 -0.00042 -0.01321 0.01405 0.00086 -3.12143 D24 -0.02908 0.00213 0.03980 -0.02013 0.01949 -0.00959 D25 -3.10811 -0.00121 -0.04067 0.01732 -0.02322 -3.13132 D26 -0.01336 0.00048 0.00717 0.04198 0.04918 0.03582 D27 3.13019 0.00013 0.00056 0.07650 0.07722 -3.07578 D28 0.01322 -0.00027 -0.00436 -0.02096 -0.02525 -0.01203 D29 -3.12434 -0.00052 -0.01532 -0.04431 -0.05947 3.09938 D30 1.15888 0.00085 0.00833 0.12417 0.13263 1.29151 D31 -2.98437 -0.00200 -0.01606 0.12610 0.11017 -2.87419 D32 -0.87172 -0.00234 -0.01033 0.12107 0.11086 -0.76085 D33 -3.03266 0.00318 0.02108 0.10778 0.12885 -2.90382 D34 -0.89272 0.00032 -0.00331 0.10971 0.10639 -0.78633 D35 1.21992 -0.00001 0.00242 0.10467 0.10708 1.32701 D36 -0.93847 0.00153 0.00958 0.10924 0.11870 -0.81977 D37 1.20147 -0.00132 -0.01481 0.11116 0.09624 1.29772 D38 -2.96907 -0.00165 -0.00908 0.10613 0.09693 -2.87213 D39 -0.98440 -0.00056 -0.00955 -0.02211 -0.03168 -1.01609 D40 1.16349 -0.00137 -0.01769 -0.02162 -0.03929 1.12420 D41 -3.06098 -0.00158 -0.01811 -0.03205 -0.05014 -3.11111 D42 -3.11291 0.00272 0.00752 -0.02285 -0.01535 -3.12826 D43 -0.96502 0.00192 -0.00061 -0.02237 -0.02295 -0.98797 D44 1.09370 0.00170 -0.00103 -0.03280 -0.03380 1.05990 D45 1.07071 -0.00070 -0.00885 -0.01494 -0.02383 1.04689 D46 -3.06458 -0.00150 -0.01698 -0.01445 -0.03143 -3.09601 D47 -1.00586 -0.00172 -0.01740 -0.02488 -0.04228 -1.04814 D48 0.02293 -0.00140 -0.01698 -0.00791 -0.02488 -0.00195 D49 -3.06522 -0.00222 -0.04221 0.00398 -0.03822 -3.10344 D50 2.09436 -0.00019 -0.00486 -0.00678 -0.01163 2.08273 D51 -0.99379 -0.00101 -0.03009 0.00511 -0.02497 -1.01876 D52 -2.08314 -0.00011 -0.00484 -0.01401 -0.01887 -2.10200 D53 1.11189 -0.00093 -0.03007 -0.00212 -0.03220 1.07969 D54 1.02091 -0.00094 0.00345 0.04411 0.04749 1.06840 D55 3.11929 -0.00096 0.00224 0.04402 0.04620 -3.11770 D56 -1.06014 -0.00134 -0.00626 0.05231 0.04598 -1.01416 D57 -1.12103 0.00119 0.00656 0.03759 0.04415 -1.07688 D58 0.97735 0.00117 0.00535 0.03749 0.04285 1.02020 D59 3.08110 0.00079 -0.00316 0.04578 0.04264 3.12374 D60 3.08334 0.00016 0.01137 0.04978 0.06119 -3.13865 D61 -1.10146 0.00015 0.01016 0.04969 0.05990 -1.04156 D62 1.00230 -0.00023 0.00165 0.05797 0.05968 1.06198 D63 2.24054 -0.00091 -0.00022 0.03383 0.03357 2.27411 D64 -0.90318 -0.00052 0.00697 -0.00379 0.00323 -0.89995 D65 -1.90193 0.00040 0.00516 0.04405 0.04911 -1.85282 D66 1.23753 0.00078 0.01235 0.00643 0.01877 1.25630 D67 0.18632 0.00037 0.00080 0.04026 0.04107 0.22740 D68 -2.95740 0.00076 0.00799 0.00264 0.01073 -2.94667 D69 -0.00697 -0.00008 -0.00047 -0.00972 -0.01016 -0.01714 D70 3.13027 0.00018 0.01135 0.01541 0.02683 -3.12608 D71 3.12169 -0.00013 -0.00786 -0.01161 -0.01950 3.10219 D72 -0.02424 0.00014 0.00396 0.01352 0.01749 -0.00675 D73 3.00721 0.00020 0.00168 0.02779 0.02952 3.03673 D74 -0.12631 -0.00001 -0.00610 0.00841 0.00233 -0.12398 D75 -0.12982 -0.00007 -0.01073 0.00140 -0.00934 -0.13916 D76 3.01985 -0.00028 -0.01851 -0.01797 -0.03653 2.98332 D77 -3.13680 -0.00025 -0.00891 -0.01124 -0.02019 3.12619 D78 -0.01363 -0.00006 -0.00202 -0.00738 -0.00942 -0.02304 D79 -0.00316 -0.00004 -0.00124 0.00786 0.00661 0.00344 D80 3.12001 0.00014 0.00565 0.01172 0.01739 3.13740 D81 3.13328 0.00031 0.01070 0.01690 0.02756 -3.12235 D82 -0.00810 0.00012 0.00491 0.00340 0.00825 0.00015 D83 -0.00044 0.00011 0.00312 -0.00201 0.00112 0.00067 D84 3.14136 -0.00008 -0.00267 -0.01551 -0.01819 3.12317 D85 0.00263 0.00008 0.00050 -0.00781 -0.00732 -0.00469 D86 3.13704 0.00006 0.00208 0.00023 0.00232 3.13936 D87 -3.12068 -0.00012 -0.00639 -0.01166 -0.01805 -3.13874 D88 0.01372 -0.00014 -0.00480 -0.00361 -0.00841 0.00531 D89 -3.14002 -0.00025 -0.00317 0.00092 -0.00226 3.14091 D90 0.00148 -0.00016 -0.00155 0.00189 0.00035 0.00183 D91 0.00869 -0.00023 -0.00473 -0.00709 -0.01181 -0.00312 D92 -3.13299 -0.00015 -0.00311 -0.00611 -0.00921 3.14099 D93 3.13647 0.00031 0.00502 0.00483 0.00987 -3.13685 D94 -0.00533 0.00025 0.00673 0.00771 0.01444 0.00911 D95 -0.00503 0.00022 0.00340 0.00385 0.00725 0.00222 D96 3.13635 0.00017 0.00511 0.00673 0.01182 -3.13502 D97 0.00452 -0.00019 -0.00421 -0.00376 -0.00798 -0.00347 D98 -3.13729 -0.00000 0.00162 0.00991 0.01149 -3.12580 D99 -3.13686 -0.00014 -0.00593 -0.00667 -0.01260 3.13373 D100 0.00452 0.00005 -0.00010 0.00700 0.00688 0.01139 D101 -3.11337 -0.00003 -0.00691 0.01528 0.00835 -3.10503 D102 0.01506 -0.00012 0.00131 0.00215 0.00345 0.01852 D103 -0.02236 0.00079 0.01692 0.00405 0.02092 -0.00144 D104 3.10608 0.00070 0.02514 -0.00909 0.01603 3.12211 D105 -0.00096 -0.00025 0.00363 -0.04822 -0.04466 -0.04563 D106 3.10920 0.00018 0.01023 -0.00675 0.00352 3.11272 D107 -3.09090 -0.00106 -0.02078 -0.03647 -0.05739 3.13490 D108 0.01926 -0.00063 -0.01417 0.00500 -0.00920 0.01006 D109 -3.13113 -0.00040 -0.00962 -0.00487 -0.01446 3.13760 D110 0.00967 -0.00037 -0.00796 -0.00716 -0.01510 -0.00542 D111 0.02376 -0.00032 -0.01796 0.00846 -0.00950 0.01426 D112 -3.11862 -0.00029 -0.01629 0.00617 -0.01014 -3.12877 D113 -3.13480 -0.00020 -0.00320 -0.00114 -0.00433 -3.13913 D114 -0.00692 0.00018 0.00623 0.00707 0.01332 0.00640 D115 0.00759 -0.00023 -0.00487 0.00116 -0.00369 0.00390 D116 3.13547 0.00015 0.00457 0.00937 0.01396 -3.13376 D117 -0.01106 0.00040 0.00791 0.00762 0.01552 0.00446 D118 3.12634 0.00040 0.00709 0.01232 0.01936 -3.13748 D119 -3.13870 0.00001 -0.00171 -0.00074 -0.00242 -3.14112 D120 -0.00129 0.00001 -0.00253 0.00396 0.00143 0.00013 D121 3.10799 0.00050 0.00833 0.03017 0.03837 -3.13682 D122 -0.00253 0.00004 0.00176 -0.01094 -0.00917 -0.01170 D123 -0.02952 0.00050 0.00914 0.02558 0.03462 0.00510 D124 -3.14004 0.00004 0.00257 -0.01553 -0.01291 3.13023 Item Value Threshold Converged? Maximum Force 0.008315 0.000002 NO RMS Force 0.001463 0.000001 NO Maximum Displacement 0.860145 0.000006 NO RMS Displacement 0.172797 0.000004 NO Predicted change in Energy=-2.155056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.828431 8.231955 6.818492 2 9 0 -1.821070 10.868629 2.928104 3 9 0 2.485176 9.302008 0.014916 4 8 0 1.232095 8.397779 4.543054 5 7 0 1.044012 11.443746 4.842815 6 7 0 2.362512 11.266590 5.132151 7 7 0 2.047138 13.127937 3.831340 8 7 0 -0.413718 7.381933 6.612911 9 7 0 3.404737 3.618153 12.054127 10 6 0 2.897289 12.300179 4.499172 11 6 0 0.877846 12.547126 4.085012 12 6 0 0.070021 10.429987 5.201536 13 6 0 0.097358 9.185355 4.265416 14 6 0 -1.211849 8.356651 4.482370 15 6 0 -1.237321 7.108306 3.603346 16 6 0 -1.355187 7.970735 5.923946 17 6 0 -2.124564 7.440001 8.163354 18 6 0 -0.830883 7.062595 7.888036 19 6 0 2.707179 4.224504 11.338045 20 6 0 0.077750 6.347592 8.788059 21 6 0 -0.257686 6.111944 10.133505 22 6 0 0.598786 5.420243 10.970729 23 6 0 1.823673 4.936340 10.476784 24 6 0 2.168273 5.162572 9.133735 25 6 0 1.305163 5.860330 8.306570 26 6 0 0.208123 9.629150 2.820332 27 6 0 1.302371 9.240583 2.047460 28 6 0 1.414216 9.688562 0.740693 29 6 0 0.468722 10.516476 0.149499 30 6 0 -0.626165 10.908905 0.907991 31 6 0 -0.733191 10.469153 2.217612 32 1 0 3.963390 12.473524 4.533152 33 1 0 -0.087549 12.880533 3.729261 34 1 0 1.082985 8.002024 5.416830 35 1 0 -2.057193 9.000321 4.224671 36 1 0 -2.698669 7.280395 9.064570 37 1 0 -1.197393 6.480141 10.533218 38 1 0 0.333690 5.244467 12.007514 39 1 0 3.109944 4.784042 8.751635 40 1 0 1.564820 6.022133 7.265918 41 1 0 2.064921 8.604782 2.481307 42 1 0 0.589651 10.838855 -0.877920 43 1 0 -1.397987 11.551016 0.499284 44 1 0 -0.912072 10.907465 5.162553 45 1 0 0.265489 10.125706 6.232633 46 1 0 -0.398691 6.454212 3.852753 47 1 0 -2.165394 6.548876 3.743662 48 1 0 -1.151675 7.378498 2.547808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806448 0.000000 3 F 8.698740 5.429983 0.000000 4 O 4.657573 4.246761 4.784546 0.000000 5 N 5.405063 3.493647 5.474724 3.066455 0.000000 6 N 6.244889 4.745371 5.482766 3.139260 1.361448 7 N 7.527608 4.569829 5.421688 4.852343 2.205866 8 N 2.568197 5.264550 7.458138 2.832834 4.664391 9 N 9.356891 12.773517 13.345201 9.164136 10.900272 10 C 7.396862 5.174988 5.409938 4.243057 2.070315 11 C 6.311030 3.382297 5.447934 4.189556 1.348824 12 C 3.980818 2.989502 5.831496 2.431849 1.450877 13 C 3.998425 2.881350 4.876683 1.408896 2.515923 14 C 2.843651 3.016110 5.875359 2.445044 3.840440 15 C 3.759173 3.864808 5.616596 2.940035 5.053395 16 C 1.743243 4.194032 7.171981 2.963656 4.357385 17 C 1.712096 6.265416 9.545356 5.029022 6.090634 18 C 2.549808 6.329872 8.831604 4.150601 5.655358 19 C 8.193229 11.635143 12.411430 8.109500 9.852492 20 C 3.984458 7.640967 9.565162 4.853437 6.516855 21 C 4.700264 8.774282 10.958360 6.220741 7.623249 22 C 6.073929 10.011215 11.775246 7.112089 8.604194 23 C 6.773938 10.269311 11.355497 6.894974 8.642673 24 C 6.304642 9.326510 10.019392 5.693623 7.689545 25 C 4.992553 7.986507 9.054784 4.539608 6.575738 26 C 5.211343 2.380241 3.627995 2.352141 2.842869 27 C 6.390900 3.630695 2.352454 2.635004 3.568568 28 C 7.553899 4.079755 1.350234 4.019607 4.477178 29 C 7.782398 3.617707 2.357782 4.937099 4.818506 30 C 6.852011 2.347398 3.613882 4.792971 4.307944 31 C 5.528398 1.359360 4.070870 3.682475 3.316621 32 H 8.327215 6.213843 5.714726 4.906299 3.111125 33 H 6.218123 2.773934 5.763777 4.743291 2.141212 34 H 4.161334 4.779614 5.730338 0.970741 3.489479 35 H 2.813024 2.286354 6.200498 3.359143 3.996236 36 H 2.442779 7.162529 10.623342 6.094551 7.011730 37 H 4.419087 8.802589 11.496040 6.742537 7.876672 38 H 6.771266 10.895406 12.841921 8.152832 9.500975 39 H 7.133683 9.759641 9.855587 5.856411 7.993660 40 H 4.938031 7.332762 8.011346 3.628826 5.961254 41 H 6.549433 4.519464 2.597272 2.233216 3.831278 42 H 8.815552 4.505361 2.598475 5.979845 5.770541 43 H 7.279748 2.558089 4.513492 5.763013 4.984088 44 H 3.684144 2.412581 6.373143 3.358535 2.053313 45 H 3.674488 3.978137 6.653232 2.602832 2.067589 46 H 4.226063 4.729187 5.581722 2.629340 5.287443 47 H 3.567486 4.409531 6.565903 3.949734 5.955516 48 H 4.666760 3.574036 4.831368 3.271437 5.158909 6 7 8 9 10 6 N 0.000000 7 N 2.292637 0.000000 8 N 4.999066 6.841748 0.000000 9 N 10.368151 12.644892 7.638944 0.000000 10 C 1.324748 1.361594 6.294427 11.520088 0.000000 11 C 2.222725 1.330013 5.893864 12.231865 2.076214 12 C 2.441359 3.614604 3.393615 10.221517 3.461846 13 C 3.195886 4.419730 3.004041 10.128993 4.194805 14 C 4.654676 5.814637 2.475135 10.054737 5.695324 15 C 5.708534 6.861167 3.132199 10.254051 6.697243 16 C 5.030992 6.523155 1.306799 8.898368 6.233589 17 C 6.630597 8.277805 2.309597 7.766453 7.890917 18 C 5.955354 7.843989 1.379111 6.867385 7.267458 19 C 9.392704 11.664365 6.483537 1.169197 10.584085 20 C 6.540821 8.626740 2.458185 5.402395 7.859876 21 C 7.645217 9.708432 3.745904 4.829195 8.943927 22 C 8.448639 10.605525 4.885077 3.506371 9.720993 23 C 8.302259 10.550551 5.090811 2.593336 9.545188 24 C 7.301331 9.569593 4.236366 3.527430 8.541433 25 C 6.357875 8.567166 2.852773 4.845590 7.648713 26 C 3.559088 4.079905 4.452002 11.472287 4.145421 27 C 3.839780 4.341477 5.219471 11.668977 4.232704 28 C 4.761758 4.667118 6.568472 12.992529 4.811052 29 C 5.382930 4.781953 7.237386 14.068661 5.291426 30 C 5.186873 4.540553 6.710498 13.915444 5.219861 31 C 4.325947 4.171748 5.380673 12.681312 4.662463 32 H 2.092439 2.143086 7.029137 11.631626 1.080636 33 H 3.252032 2.151399 6.217430 12.934107 3.136691 34 H 3.517900 5.451454 2.013763 8.286288 4.754780 35 H 5.049088 5.834163 3.320223 10.959050 5.959137 36 H 7.547795 9.170776 3.352900 7.720170 8.795217 37 H 8.047021 9.981751 4.098315 5.628830 9.330005 38 H 9.362302 11.486289 5.850566 3.475399 10.617454 39 H 7.462087 9.744713 4.872306 3.514634 8.638343 40 H 5.717831 7.907048 2.487988 5.664923 6.988864 41 H 3.768389 4.720364 4.970832 10.876601 4.291920 42 H 6.280680 5.435190 8.310812 15.076507 6.031068 43 H 5.973752 5.045609 7.465017 14.815899 5.916904 44 H 3.294358 3.931863 3.844642 10.920746 4.109861 45 H 2.628722 4.237202 2.852056 9.278626 3.828785 46 H 5.693863 7.107822 2.911934 9.474799 6.742156 47 H 6.684808 7.812628 3.463371 10.424937 7.699289 48 H 5.843423 6.703425 4.131544 11.192461 6.665199 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.455895 1.557619 0.000000 14 C 4.699447 2.541479 1.564558 0.000000 15 C 5.855485 3.911128 2.556137 1.526990 0.000000 16 C 5.414007 2.932749 2.517124 1.499206 2.478479 17 C 7.192362 4.746429 4.814262 3.901658 4.657348 18 C 6.889327 4.400936 4.300129 3.663097 4.304166 19 C 11.190130 9.116983 9.024594 8.912559 9.148823 20 C 7.822598 5.434074 5.339250 4.923246 5.402717 21 C 8.904227 6.563323 6.633730 6.155036 6.677979 22 C 9.913801 7.659029 7.706408 7.348449 7.778122 23 C 9.983657 7.815606 7.721099 7.539623 7.831428 24 C 9.038056 6.900037 6.646202 6.577429 6.780056 25 C 7.919432 5.661147 5.370802 5.214545 5.490172 26 C 3.250005 2.516058 1.515748 2.529416 3.009497 27 C 3.907053 3.589089 2.524764 3.609906 3.662980 28 C 4.432105 4.717594 3.796183 4.761339 4.677943 29 C 4.447380 5.068483 4.341724 5.124738 5.143469 30 C 3.878051 4.375907 3.842709 4.430938 4.699256 31 C 3.224996 3.090386 2.555670 3.133832 3.670109 32 H 3.118786 4.447595 5.082316 6.613193 7.529774 33 H 1.081529 2.863144 3.738448 4.721941 5.886972 34 H 4.740651 2.639593 1.922885 2.503046 3.077544 35 H 4.605843 2.742855 2.162866 1.093310 2.153591 36 H 8.082445 5.701632 5.871841 4.936144 5.655981 37 H 9.093641 6.755329 6.948375 6.335161 6.958399 38 H 10.788465 8.560402 8.690600 8.288678 8.750544 39 H 9.328725 7.329463 6.969461 7.047556 7.127818 40 H 7.291477 5.091687 4.600264 4.572527 4.737742 41 H 4.418495 3.835447 2.718716 3.847473 3.795157 42 H 5.256609 6.115306 5.424972 6.175714 6.110365 43 H 4.362235 5.052022 4.692138 5.109167 5.422056 44 H 2.655822 1.092708 2.188485 2.656909 4.119529 45 H 3.294015 1.092683 2.186886 2.894046 4.275078 46 H 6.229534 4.224416 2.806331 2.162618 1.092403 47 H 6.734749 4.710149 3.513303 2.173244 1.092689 48 H 5.761655 4.224500 2.788368 2.168625 1.092932 16 17 18 19 20 16 C 0.000000 17 C 2.426637 0.000000 18 C 2.226491 1.375444 0.000000 19 C 7.736248 6.615423 5.698703 0.000000 20 C 3.590411 2.536494 1.465226 4.233654 0.000000 21 C 4.730750 3.021666 2.504880 3.715343 1.406510 22 C 5.982729 4.401979 3.774159 2.451537 2.428066 23 C 6.327798 5.216210 4.274253 1.424453 2.809211 24 C 5.532024 4.955478 3.762551 2.455479 2.427766 25 C 4.148274 3.778743 2.486626 3.719061 1.405631 26 C 3.850546 6.227494 5.774804 10.392638 6.811710 27 C 4.868498 7.238103 6.588378 10.651268 7.436718 28 C 6.122633 8.524956 7.938556 11.992979 8.815233 29 C 6.568994 8.967257 8.573402 13.030088 9.599854 30 C 5.858679 8.180390 7.972266 12.828813 9.132171 31 C 4.512858 6.816416 6.615730 11.576446 7.798440 32 H 7.106101 8.693555 7.969846 10.767124 8.410082 33 H 5.525366 7.308214 7.190017 11.858792 8.264266 34 H 2.490548 4.260004 3.263782 7.208915 3.887523 35 H 2.107225 4.237022 4.321905 9.803457 5.693810 36 H 3.484972 1.080399 2.218173 6.612893 2.941952 37 H 4.846871 2.719786 2.733235 4.580537 2.165442 38 H 6.877110 5.063690 4.651013 2.668700 3.412811 39 H 6.171566 5.899174 4.633327 2.676719 3.411775 40 H 3.758242 4.053060 2.684955 4.595506 2.152723 41 H 4.893968 7.155009 6.324298 9.901573 6.987051 42 H 7.633733 10.033135 9.649872 14.052166 10.670738 43 H 6.499785 8.727332 8.663786 13.711634 9.897334 44 H 3.066016 4.743232 4.713584 9.792735 5.909018 45 H 2.713997 4.080814 3.650347 8.176262 4.565040 46 H 2.739446 4.746756 4.103708 8.405214 4.959396 47 H 2.726125 4.508818 4.384137 9.317689 5.524324 48 H 3.433726 5.699531 5.359173 10.104786 6.443213 21 22 23 24 25 21 C 0.000000 22 C 1.383091 0.000000 23 C 2.414941 1.406589 0.000000 24 C 2.790362 2.429862 1.404887 0.000000 25 C 2.417333 2.791127 2.415043 1.384206 0.000000 26 C 8.128358 9.181312 9.124347 7.978193 6.745837 27 C 8.809442 9.732151 9.479016 8.221633 7.113549 28 C 10.188835 11.114725 10.841712 9.565372 8.479962 29 C 10.936542 11.961921 11.816371 10.595719 9.429589 30 C 10.404649 11.527559 11.542748 10.415954 9.162812 31 C 9.048355 10.192287 10.264672 9.187549 7.903895 32 H 9.468427 10.124807 9.834341 8.822574 8.064687 33 H 9.319714 10.419493 10.596793 9.688343 8.495567 34 H 5.255171 6.143765 5.962396 4.801638 3.603723 35 H 6.818744 8.085820 8.406305 7.528731 6.150357 36 H 2.909690 4.238728 5.285878 5.308208 4.315301 37 H 1.085536 2.130976 3.393131 3.875854 3.406599 38 H 2.148058 1.084479 2.158269 3.410426 3.875568 39 H 3.874767 3.411018 2.157273 1.084449 2.147954 40 H 3.398919 3.875709 3.399354 2.142835 1.084693 41 H 8.376448 9.184832 8.800188 7.490948 6.484053 42 H 12.013040 13.028888 12.856585 11.616603 10.471510 43 H 11.122140 12.297343 12.396916 11.317428 10.032181 44 H 6.937983 8.131864 8.448650 7.632995 6.346224 45 H 5.621458 6.685957 6.882606 6.055549 4.855468 46 H 6.291651 7.261518 7.149868 6.012188 4.805445 47 H 6.682840 7.819527 7.990485 7.053750 5.773993 48 H 7.742492 8.822952 8.813937 7.701092 6.442378 26 27 28 29 30 26 C 0.000000 27 C 1.394881 0.000000 28 C 2.404805 1.385942 0.000000 29 C 2.826413 2.434160 1.388853 0.000000 30 C 2.447623 2.793016 2.383355 1.388556 0.000000 31 C 1.398195 2.383662 2.720656 2.392473 1.385620 32 H 5.012608 4.869454 5.351359 5.937942 6.054241 33 H 3.388963 4.243768 4.623367 4.325841 3.483819 34 H 3.186647 3.596499 4.982005 5.868949 5.630344 35 H 2.738476 4.010567 4.966131 5.028519 4.085450 36 H 7.277128 8.312068 9.591768 9.999154 9.164668 37 H 8.448689 9.266982 10.630523 11.264527 10.610620 38 H 10.180645 10.775433 12.159719 12.977860 12.498264 39 H 8.189993 8.250699 9.544893 10.669283 10.629920 40 H 5.883403 6.136742 7.486250 8.487872 8.312893 41 H 2.147549 1.083489 2.151216 3.411709 3.876371 42 H 3.909733 3.408855 2.150114 1.083578 2.161618 43 H 3.414737 3.876453 3.381642 2.162689 1.084001 44 H 2.893946 4.169659 5.142974 5.214420 4.264158 45 H 3.448718 4.401617 5.627795 6.099060 5.455297 46 H 3.393279 3.730490 4.840719 5.564934 5.344872 47 H 3.996775 4.706143 5.629303 5.966442 5.424031 48 H 2.643625 3.120906 3.896903 4.269014 3.927968 31 32 33 34 35 31 C 0.000000 32 H 5.606880 0.000000 33 H 2.918338 4.149940 0.000000 34 H 4.429471 5.391839 5.293193 0.000000 35 H 2.817576 6.957422 4.379609 3.504077 0.000000 36 H 7.804621 9.585685 8.163640 5.303552 5.176317 37 H 9.234555 9.927493 9.406945 5.804626 6.847506 38 H 11.147994 11.013631 11.270156 7.183501 8.966349 39 H 9.475422 8.812042 10.049943 5.058151 8.060379 40 H 7.109306 7.405510 7.891509 2.751592 5.589076 41 H 3.372662 4.772988 4.946976 3.153540 4.493061 42 H 3.386577 6.582853 5.084601 6.922056 6.035099 43 H 2.136594 6.772553 3.730633 6.552314 4.562796 44 H 2.982749 5.159342 2.574327 3.533624 2.414151 45 H 4.151592 4.698399 3.739062 2.417407 3.270054 46 H 4.348025 7.464770 6.435034 2.652813 3.061311 47 H 4.443940 8.560767 6.663898 3.932314 2.500532 48 H 3.136289 7.487641 5.727180 3.689685 2.502428 36 37 38 39 40 36 H 0.000000 37 H 2.247480 0.000000 38 H 4.690536 2.458588 0.000000 39 H 6.330062 4.960235 4.303525 0.000000 40 H 4.795384 4.302888 4.960159 2.475405 0.000000 41 H 8.233173 8.943717 10.248781 7.416679 5.460099 42 H 11.060234 12.345282 14.049808 11.650792 9.511774 43 H 9.658887 11.244281 13.236715 11.585105 9.226815 44 H 5.619013 6.966108 8.970784 8.158090 5.867334 45 H 4.990179 5.824534 7.561772 6.555124 4.426652 46 H 5.756345 6.728091 8.276472 6.252921 3.961283 47 H 5.397366 6.858558 8.731446 7.484892 5.157348 48 H 6.698582 8.035914 9.810527 7.961159 5.610671 41 42 43 44 45 41 H 0.000000 42 H 4.295569 0.000000 43 H 4.959884 2.520827 0.000000 44 H 4.621030 6.224724 4.732478 0.000000 45 H 4.429855 7.153574 6.137586 1.772814 0.000000 46 H 3.546153 6.525425 6.182375 4.670181 4.425475 47 H 4.869893 6.881367 6.011349 4.751986 4.989778 48 H 3.443064 5.171257 4.654786 4.398626 4.809724 46 47 48 46 H 0.000000 47 H 1.772597 0.000000 48 H 1.767532 1.773687 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2462705 0.0678503 0.0636299 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2963764972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.089057 0.003750 -0.000329 Rot= 0.999997 0.000182 -0.000460 0.002565 Ang= 0.30 deg. B after Tr= -0.110138 0.019190 -0.027615 Rot= 0.999994 -0.000541 -0.000723 0.003247 Ang= -0.39 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3447. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 1355 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3448. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3020 2454. Error on total polarization charges = 0.00824 SCF Done: E(RM06L) = -1795.28372159 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000550876 -0.002569353 -0.000825278 2 9 0.000768333 0.001694838 0.002166528 3 9 -0.001887568 0.000618717 0.001126354 4 8 0.000086202 0.000851584 -0.001914577 5 7 -0.003289673 -0.005570311 0.004163567 6 7 -0.003822211 0.003589347 -0.005318943 7 7 -0.005342913 -0.007571340 0.007156760 8 7 -0.001133188 -0.002358274 -0.000884890 9 7 0.000837919 0.000976906 -0.000343375 10 6 0.008430422 0.004263088 -0.000935826 11 6 0.004571737 0.001233820 -0.005388562 12 6 -0.002229465 0.003862220 -0.001898764 13 6 -0.000177495 0.001641610 0.001875490 14 6 0.000850824 0.002235229 0.002181432 15 6 0.001309122 -0.000280589 -0.000191825 16 6 0.000950181 0.001188605 0.000651737 17 6 0.000309179 0.000686488 0.001863972 18 6 0.000424075 -0.000049305 0.000171755 19 6 -0.001965258 -0.001682418 0.000145634 20 6 0.000358996 -0.000976549 0.000711447 21 6 0.000210025 0.000850273 -0.001888287 22 6 0.001960148 -0.001169559 -0.000781948 23 6 -0.000193822 0.001903626 -0.000938982 24 6 -0.000098787 -0.000318637 0.002294350 25 6 -0.002060256 0.000410539 -0.000006606 26 6 -0.001165145 0.001955903 -0.001501065 27 6 0.000819059 0.001280429 -0.000035536 28 6 0.000939368 0.000184487 -0.002599745 29 6 0.002608006 -0.001559279 -0.000266072 30 6 -0.000884414 0.000271980 0.001519778 31 6 0.000585266 -0.004503937 -0.001650885 32 1 0.001123276 0.000179170 -0.000060733 33 1 -0.000929833 -0.000979108 0.001076939 34 1 -0.000264116 -0.001685008 0.001755521 35 1 -0.000281504 0.000246605 -0.001315793 36 1 0.000287553 0.000571048 0.000484299 37 1 -0.000008890 0.000310971 -0.000018015 38 1 -0.000297434 0.000268858 0.000155482 39 1 0.000265221 0.000128717 -0.000288778 40 1 0.000181610 0.000302398 0.000184477 41 1 -0.000487796 0.000359140 -0.000811903 42 1 0.000274048 0.000079434 -0.000059863 43 1 0.000034274 0.000104353 0.000036060 44 1 -0.000517871 -0.000288406 0.000416357 45 1 -0.000224414 -0.001118291 -0.000342330 46 1 0.000196975 -0.000114396 0.000165431 47 1 0.000182195 0.000426216 0.000122744 48 1 -0.000751085 0.000118160 -0.000157537 ------------------------------------------------------------------- Cartesian Forces: Max 0.008430422 RMS 0.002008401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007249897 RMS 0.001187687 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 DE= 1.28D-03 DEPred=-2.16D-04 R=-5.93D+00 Trust test=-5.93D+00 RLast= 4.59D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.93786. Iteration 1 RMS(Cart)= 0.14846367 RMS(Int)= 0.00359149 Iteration 2 RMS(Cart)= 0.00901991 RMS(Int)= 0.00000761 Iteration 3 RMS(Cart)= 0.00002121 RMS(Int)= 0.00000426 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29425 0.00040 -0.00018 0.00000 -0.00018 3.29407 R2 3.23539 0.00035 0.00145 0.00000 0.00145 3.23684 R3 2.56882 0.00101 0.00301 0.00000 0.00301 2.57183 R4 2.55157 -0.00228 -0.00619 0.00000 -0.00619 2.54538 R5 2.66243 0.00029 -0.00056 0.00000 -0.00056 2.66186 R6 1.83444 0.00231 0.00472 0.00000 0.00472 1.83916 R7 2.57276 0.00106 -0.00513 0.00000 -0.00513 2.56763 R8 2.54891 -0.00195 0.00206 0.00000 0.00206 2.55097 R9 2.74176 -0.00307 -0.00975 0.00000 -0.00975 2.73202 R10 2.50341 0.00097 0.00296 0.00000 0.00296 2.50637 R11 2.57304 -0.00238 -0.00368 0.00000 -0.00368 2.56936 R12 2.51336 -0.00348 -0.01363 0.00000 -0.01363 2.49973 R13 2.46949 -0.00023 0.00058 0.00000 0.00058 2.47007 R14 2.60614 0.00028 -0.00050 0.00000 -0.00050 2.60564 R15 2.20946 -0.00022 -0.00030 0.00000 -0.00030 2.20916 R16 2.04211 0.00113 0.00130 0.00000 0.00130 2.04341 R17 2.04379 0.00017 0.00082 0.00000 0.00082 2.04462 R18 2.94347 -0.00255 -0.01192 0.00000 -0.01192 2.93156 R19 2.06492 0.00033 -0.00079 0.00000 -0.00079 2.06413 R20 2.06487 -0.00005 0.00007 0.00000 0.00007 2.06494 R21 2.95659 -0.00119 0.00206 0.00000 0.00206 2.95865 R22 2.86435 0.00224 0.00617 0.00000 0.00617 2.87052 R23 2.88559 -0.00010 0.00098 0.00000 0.00098 2.88657 R24 2.83309 0.00111 0.00164 0.00000 0.00164 2.83473 R25 2.06606 0.00067 0.00209 0.00000 0.00209 2.06814 R26 2.06434 0.00026 -0.00009 0.00000 -0.00009 2.06425 R27 2.06488 -0.00036 -0.00071 0.00000 -0.00071 2.06417 R28 2.06534 0.00012 0.00025 0.00000 0.00025 2.06559 R29 2.59921 -0.00029 -0.00025 0.00000 -0.00026 2.59896 R30 2.04166 0.00017 0.00011 0.00000 0.00011 2.04177 R31 2.76888 -0.00148 -0.00244 0.00000 -0.00244 2.76644 R32 2.69183 -0.00046 -0.00064 0.00000 -0.00064 2.69118 R33 2.65792 -0.00224 -0.00440 0.00000 -0.00440 2.65352 R34 2.65626 -0.00188 -0.00374 0.00000 -0.00374 2.65252 R35 2.61366 0.00006 0.00068 0.00000 0.00068 2.61435 R36 2.05137 0.00011 0.00007 0.00000 0.00007 2.05144 R37 2.65807 -0.00174 -0.00385 0.00000 -0.00385 2.65422 R38 2.04937 0.00017 0.00044 0.00000 0.00044 2.04981 R39 2.65485 -0.00164 -0.00330 0.00000 -0.00329 2.65156 R40 2.61577 0.00034 0.00121 0.00000 0.00121 2.61698 R41 2.04931 0.00029 0.00072 0.00000 0.00072 2.05003 R42 2.04977 -0.00009 -0.00023 0.00000 -0.00023 2.04954 R43 2.63594 0.00116 0.00147 0.00000 0.00147 2.63741 R44 2.64221 -0.00318 -0.00550 0.00000 -0.00550 2.63671 R45 2.61905 0.00039 0.00129 0.00000 0.00130 2.62035 R46 2.04750 -0.00088 -0.00166 0.00000 -0.00166 2.04584 R47 2.62455 -0.00221 -0.00351 0.00000 -0.00351 2.62105 R48 2.62399 0.00182 0.00384 0.00000 0.00384 2.62783 R49 2.04766 0.00011 0.00033 0.00000 0.00033 2.04800 R50 2.61844 -0.00018 -0.00081 0.00000 -0.00081 2.61764 R51 2.04847 0.00002 -0.00001 0.00000 -0.00001 2.04846 A1 1.55713 0.00081 0.00267 0.00000 0.00268 1.55981 A2 1.85621 0.00081 0.00247 0.00000 0.00247 1.85868 A3 1.92320 -0.00315 -0.00759 0.00000 -0.00758 1.91562 A4 2.10211 0.00396 0.01813 0.00000 0.01814 2.12025 A5 2.24950 -0.00084 -0.00712 0.00000 -0.00711 2.24239 A6 1.75980 0.00482 0.01412 0.00000 0.01412 1.77392 A7 1.76185 0.00579 0.01609 0.00000 0.01609 1.77795 A8 1.95397 0.00028 0.00077 0.00000 0.00078 1.95476 A9 2.04499 -0.00725 -0.02041 0.00000 -0.02041 2.02458 A10 2.10410 0.00367 0.00889 0.00000 0.00889 2.11299 A11 2.13399 0.00358 0.01158 0.00000 0.01158 2.14557 A12 1.93487 -0.00020 -0.00227 0.00000 -0.00226 1.93261 A13 2.14951 -0.00159 -0.01313 0.00000 -0.01312 2.13639 A14 2.19863 0.00182 0.01540 0.00000 0.01542 2.21405 A15 1.98007 -0.00201 -0.01131 0.00000 -0.01131 1.96877 A16 1.86420 0.00135 0.01391 0.00000 0.01391 1.87812 A17 1.88367 0.00093 0.00016 0.00000 0.00017 1.88384 A18 1.92143 0.00069 0.00791 0.00000 0.00790 1.92934 A19 1.91927 -0.00064 -0.00981 0.00000 -0.00981 1.90947 A20 1.89244 -0.00022 -0.00021 0.00000 -0.00021 1.89223 A21 1.92025 0.00088 -0.00092 0.00000 -0.00092 1.91933 A22 1.92895 -0.00063 -0.00299 0.00000 -0.00299 1.92596 A23 1.86783 -0.00036 -0.00392 0.00000 -0.00392 1.86392 A24 1.90204 -0.00131 0.00305 0.00000 0.00305 1.90509 A25 1.91803 0.00029 0.00469 0.00000 0.00469 1.92272 A26 1.92670 0.00117 -0.00002 0.00000 -0.00002 1.92668 A27 1.94674 -0.00071 -0.00896 0.00000 -0.00896 1.93779 A28 1.92803 -0.00051 -0.00334 0.00000 -0.00334 1.92469 A29 1.87809 0.00054 0.00245 0.00000 0.00245 1.88054 A30 1.91930 0.00074 0.00615 0.00000 0.00615 1.92545 A31 1.90998 -0.00019 -0.00438 0.00000 -0.00438 1.90560 A32 1.87997 0.00015 0.00848 0.00000 0.00848 1.88845 A33 1.92332 0.00006 0.00154 0.00000 0.00154 1.92487 A34 1.93777 -0.00055 -0.00429 0.00000 -0.00429 1.93348 A35 1.93109 0.00005 -0.00010 0.00000 -0.00010 1.93099 A36 1.89248 0.00022 0.00146 0.00000 0.00146 1.89394 A37 1.88427 0.00029 0.00560 0.00000 0.00560 1.88987 A38 1.89352 -0.00003 -0.00402 0.00000 -0.00402 1.88950 A39 1.98868 -0.00076 -0.00193 0.00000 -0.00192 1.98677 A40 2.13608 0.00057 0.00474 0.00000 0.00475 2.14082 A41 2.15802 0.00020 -0.00244 0.00000 -0.00243 2.15559 A42 1.93517 -0.00097 -0.00312 0.00000 -0.00312 1.93205 A43 2.10030 0.00066 0.00211 0.00000 0.00210 2.10241 A44 2.24750 0.00031 0.00105 0.00000 0.00104 2.24855 A45 1.98892 0.00073 0.00243 0.00000 0.00244 1.99136 A46 2.08674 0.00021 0.00104 0.00000 0.00105 2.08778 A47 2.20708 -0.00092 -0.00308 0.00000 -0.00308 2.20401 A48 2.11935 -0.00080 -0.00293 0.00000 -0.00292 2.11642 A49 2.09469 0.00040 0.00156 0.00000 0.00156 2.09625 A50 2.06899 0.00040 0.00151 0.00000 0.00151 2.07051 A51 2.11198 -0.00011 -0.00066 0.00000 -0.00066 2.11133 A52 2.09654 -0.00009 -0.00001 0.00000 -0.00001 2.09653 A53 2.07464 0.00020 0.00064 0.00000 0.00064 2.07528 A54 2.09293 -0.00004 -0.00036 0.00000 -0.00036 2.09257 A55 2.10412 -0.00036 -0.00313 0.00000 -0.00313 2.10099 A56 2.08613 0.00040 0.00348 0.00000 0.00348 2.08961 A57 2.09407 0.00004 0.00214 0.00000 0.00214 2.09621 A58 2.10174 -0.00014 -0.00316 0.00000 -0.00316 2.09858 A59 2.08738 0.00011 0.00102 0.00000 0.00102 2.08840 A60 2.09382 -0.00015 -0.00071 0.00000 -0.00071 2.09310 A61 2.08704 0.00034 0.00242 0.00000 0.00242 2.08946 A62 2.10232 -0.00018 -0.00170 0.00000 -0.00170 2.10062 A63 2.11126 -0.00021 -0.00080 0.00000 -0.00080 2.11045 A64 2.07825 0.00014 0.00123 0.00000 0.00123 2.07949 A65 2.09352 0.00007 -0.00029 0.00000 -0.00029 2.09323 A66 2.09903 0.00247 0.00573 0.00000 0.00573 2.10477 A67 2.13848 -0.00189 -0.00276 0.00000 -0.00276 2.13572 A68 2.04502 -0.00058 -0.00264 0.00000 -0.00265 2.04237 A69 2.08943 0.00067 0.00297 0.00000 0.00297 2.09240 A70 2.08715 0.00014 0.00196 0.00000 0.00196 2.08910 A71 2.10647 -0.00080 -0.00480 0.00000 -0.00480 2.10167 A72 2.06950 0.00028 0.00062 0.00000 0.00062 2.07011 A73 2.07353 0.00006 0.00120 0.00000 0.00120 2.07473 A74 2.14016 -0.00034 -0.00182 0.00000 -0.00182 2.13834 A75 2.06320 -0.00043 -0.00060 0.00000 -0.00059 2.06261 A76 2.10016 0.00001 -0.00031 0.00000 -0.00031 2.09985 A77 2.11982 0.00042 0.00090 0.00000 0.00090 2.12072 A78 2.08002 0.00015 -0.00010 0.00000 -0.00010 2.07992 A79 2.12102 -0.00007 -0.00030 0.00000 -0.00030 2.12073 A80 2.08214 -0.00009 0.00039 0.00000 0.00039 2.08253 A81 2.08292 -0.00165 -0.00442 0.00000 -0.00441 2.07851 A82 2.05166 0.00113 0.00207 0.00000 0.00209 2.05375 A83 2.14849 0.00054 0.00223 0.00000 0.00223 2.15072 A84 3.12219 0.00157 0.01360 0.00000 0.01360 3.13579 A85 3.17173 -0.00200 -0.01928 0.00000 -0.01928 3.15245 D1 -0.03860 0.00188 0.03768 0.00000 0.03768 -0.00092 D2 3.07342 0.00216 0.06988 0.00000 0.06988 -3.13990 D3 0.02998 -0.00133 -0.02501 0.00000 -0.02501 0.00498 D4 -3.09150 -0.00112 -0.02652 0.00000 -0.02652 -3.11801 D5 1.21470 -0.00030 0.01007 0.00000 0.01007 1.22477 D6 -0.88661 0.00117 0.00878 0.00000 0.00878 -0.87783 D7 -2.98523 0.00033 0.01288 0.00000 0.01288 -2.97235 D8 -0.00808 0.00119 0.01922 0.00000 0.01922 0.01114 D9 3.00669 0.00084 0.04812 0.00000 0.04811 3.05480 D10 0.01190 -0.00162 -0.02618 0.00000 -0.02619 -0.01429 D11 3.13430 0.00010 0.00929 0.00000 0.00931 -3.13958 D12 -2.98914 -0.00165 -0.05999 0.00000 -0.06002 -3.04916 D13 0.13326 0.00006 -0.02452 0.00000 -0.02452 0.10874 D14 -1.32184 0.00095 -0.05887 0.00000 -0.05887 -1.38071 D15 2.84113 0.00039 -0.07135 0.00000 -0.07135 2.76978 D16 0.80935 -0.00051 -0.07839 0.00000 -0.07839 0.73096 D17 1.66665 0.00045 -0.02358 0.00000 -0.02359 1.64306 D18 -0.45357 -0.00011 -0.03606 0.00000 -0.03607 -0.48963 D19 -2.48535 -0.00101 -0.04310 0.00000 -0.04311 -2.52845 D20 0.00207 -0.00046 -0.00701 0.00000 -0.00701 -0.00494 D21 3.12840 -0.00040 -0.00142 0.00000 -0.00142 3.12698 D22 0.00462 -0.00043 -0.00779 0.00000 -0.00778 -0.00316 D23 -3.12143 -0.00048 -0.01346 0.00000 -0.01346 -3.13489 D24 -0.00959 0.00115 0.01987 0.00000 0.01986 0.01028 D25 -3.13132 -0.00057 -0.01721 0.00000 -0.01720 3.13466 D26 0.03582 -0.00189 -0.03926 0.00000 -0.03926 -0.00344 D27 -3.07578 -0.00218 -0.07189 0.00000 -0.07190 3.13551 D28 -0.01203 0.00083 0.01950 0.00000 0.01950 0.00747 D29 3.09938 0.00130 0.04109 0.00000 0.04108 3.14046 D30 1.29151 -0.00038 -0.11640 0.00000 -0.11640 1.17511 D31 -2.87419 -0.00144 -0.11872 0.00000 -0.11872 -2.99292 D32 -0.76085 -0.00064 -0.11387 0.00000 -0.11388 -0.87473 D33 -2.90382 0.00049 -0.10063 0.00000 -0.10063 -3.00445 D34 -0.78633 -0.00056 -0.10295 0.00000 -0.10295 -0.88929 D35 1.32701 0.00023 -0.09811 0.00000 -0.09811 1.22890 D36 -0.81977 0.00025 -0.10214 0.00000 -0.10213 -0.92191 D37 1.29772 -0.00080 -0.10446 0.00000 -0.10446 1.19326 D38 -2.87213 -0.00001 -0.09962 0.00000 -0.09961 -2.97174 D39 -1.01609 0.00027 0.02056 0.00000 0.02056 -0.99553 D40 1.12420 0.00037 0.01989 0.00000 0.01989 1.14409 D41 -3.11111 0.00058 0.02967 0.00000 0.02967 -3.08145 D42 -3.12826 0.00042 0.02161 0.00000 0.02161 -3.10665 D43 -0.98797 0.00051 0.02094 0.00000 0.02094 -0.96703 D44 1.05990 0.00073 0.03072 0.00000 0.03072 1.09062 D45 1.04689 0.00017 0.01387 0.00000 0.01387 1.06075 D46 -3.09601 0.00026 0.01320 0.00000 0.01319 -3.08282 D47 -1.04814 0.00048 0.02297 0.00000 0.02297 -1.02516 D48 -0.00195 -0.00018 0.00706 0.00000 0.00706 0.00511 D49 -3.10344 -0.00011 -0.00461 0.00000 -0.00461 -3.10806 D50 2.08273 0.00083 0.00625 0.00000 0.00625 2.08897 D51 -1.01876 0.00090 -0.00543 0.00000 -0.00543 -1.02419 D52 -2.10200 0.00013 0.01306 0.00000 0.01306 -2.08895 D53 1.07969 0.00020 0.00138 0.00000 0.00138 1.08107 D54 1.06840 -0.00022 -0.04123 0.00000 -0.04123 1.02717 D55 -3.11770 -0.00027 -0.04118 0.00000 -0.04118 3.12431 D56 -1.01416 -0.00065 -0.04913 0.00000 -0.04913 -1.06329 D57 -1.07688 0.00039 -0.03512 0.00000 -0.03512 -1.11201 D58 1.02020 0.00034 -0.03507 0.00000 -0.03507 0.98514 D59 3.12374 -0.00003 -0.04302 0.00000 -0.04302 3.08072 D60 -3.13865 -0.00012 -0.04649 0.00000 -0.04649 3.09804 D61 -1.04156 -0.00017 -0.04644 0.00000 -0.04644 -1.08800 D62 1.06198 -0.00054 -0.05439 0.00000 -0.05439 1.00758 D63 2.27411 0.00054 -0.03169 0.00000 -0.03169 2.24242 D64 -0.89995 0.00082 0.00365 0.00000 0.00365 -0.89630 D65 -1.85282 -0.00020 -0.04110 0.00000 -0.04110 -1.89393 D66 1.25630 0.00009 -0.00576 0.00000 -0.00576 1.25053 D67 0.22740 0.00009 -0.03775 0.00000 -0.03775 0.18965 D68 -2.94667 0.00037 -0.00241 0.00000 -0.00241 -2.94908 D69 -0.01714 0.00060 0.00908 0.00000 0.00908 -0.00806 D70 -3.12608 0.00006 -0.01429 0.00000 -0.01429 -3.14037 D71 3.10219 0.00037 0.01076 0.00000 0.01076 3.11295 D72 -0.00675 -0.00017 -0.01261 0.00000 -0.01261 -0.01936 D73 3.03673 -0.00050 -0.02608 0.00000 -0.02608 3.01066 D74 -0.12398 -0.00010 -0.00803 0.00000 -0.00803 -0.13201 D75 -0.13916 0.00008 -0.00152 0.00000 -0.00152 -0.14068 D76 2.98332 0.00048 0.01652 0.00000 0.01652 2.99984 D77 3.12619 0.00021 0.01040 0.00000 0.01040 3.13659 D78 -0.02304 0.00013 0.00689 0.00000 0.00689 -0.01615 D79 0.00344 -0.00018 -0.00739 0.00000 -0.00739 -0.00394 D80 3.13740 -0.00026 -0.01089 0.00000 -0.01089 3.12650 D81 -3.12235 -0.00035 -0.01559 0.00000 -0.01558 -3.13794 D82 0.00015 -0.00003 -0.00303 0.00000 -0.00303 -0.00288 D83 0.00067 0.00002 0.00194 0.00000 0.00194 0.00261 D84 3.12317 0.00034 0.01449 0.00000 0.01449 3.13767 D85 -0.00469 0.00018 0.00734 0.00000 0.00734 0.00265 D86 3.13936 0.00000 -0.00018 0.00000 -0.00019 3.13917 D87 -3.13874 0.00026 0.01081 0.00000 0.01081 -3.12793 D88 0.00531 0.00008 0.00328 0.00000 0.00328 0.00860 D89 3.14091 0.00001 -0.00093 0.00000 -0.00093 3.13998 D90 0.00183 -0.00002 -0.00181 0.00000 -0.00181 0.00002 D91 -0.00312 0.00019 0.00654 0.00000 0.00654 0.00342 D92 3.14099 0.00015 0.00565 0.00000 0.00565 -3.13654 D93 -3.13685 -0.00017 -0.00444 0.00000 -0.00444 -3.14129 D94 0.00911 -0.00018 -0.00709 0.00000 -0.00709 0.00202 D95 0.00222 -0.00013 -0.00354 0.00000 -0.00354 -0.00133 D96 -3.13502 -0.00014 -0.00619 0.00000 -0.00619 -3.14121 D97 -0.00347 0.00013 0.00345 0.00000 0.00345 -0.00002 D98 -3.12580 -0.00019 -0.00922 0.00000 -0.00922 -3.13502 D99 3.13373 0.00014 0.00612 0.00000 0.00612 3.13985 D100 0.01139 -0.00018 -0.00654 0.00000 -0.00654 0.00485 D101 -3.10503 -0.00014 -0.01446 0.00000 -0.01445 -3.11948 D102 0.01852 0.00017 -0.00198 0.00000 -0.00198 0.01654 D103 -0.00144 -0.00025 -0.00340 0.00000 -0.00340 -0.00484 D104 3.12211 0.00006 0.00907 0.00000 0.00907 3.13118 D105 -0.04563 0.00158 0.04537 0.00000 0.04537 -0.00026 D106 3.11272 -0.00008 0.00651 0.00000 0.00651 3.11923 D107 3.13490 0.00158 0.03391 0.00000 0.03391 -3.11438 D108 0.01006 -0.00007 -0.00495 0.00000 -0.00495 0.00510 D109 3.13760 0.00020 0.00433 0.00000 0.00433 -3.14125 D110 -0.00542 0.00032 0.00653 0.00000 0.00653 0.00110 D111 0.01426 -0.00013 -0.00830 0.00000 -0.00830 0.00596 D112 -3.12877 -0.00001 -0.00611 0.00000 -0.00611 -3.13487 D113 -3.13913 0.00006 0.00099 0.00000 0.00099 -3.13814 D114 0.00640 -0.00021 -0.00652 0.00000 -0.00652 -0.00012 D115 0.00390 -0.00006 -0.00121 0.00000 -0.00121 0.00269 D116 -3.13376 -0.00033 -0.00871 0.00000 -0.00871 3.14071 D117 0.00446 -0.00027 -0.00697 0.00000 -0.00697 -0.00252 D118 -3.13748 -0.00049 -0.01136 0.00000 -0.01136 3.13434 D119 -3.14112 0.00001 0.00063 0.00000 0.00062 -3.14049 D120 0.00013 -0.00021 -0.00376 0.00000 -0.00376 -0.00363 D121 -3.13682 -0.00128 -0.02801 0.00000 -0.02800 3.11836 D122 -0.01170 0.00033 0.01028 0.00000 0.01028 -0.00142 D123 0.00510 -0.00106 -0.02372 0.00000 -0.02371 -0.01861 D124 3.13023 0.00054 0.01458 0.00000 0.01457 -3.13838 Item Value Threshold Converged? Maximum Force 0.007250 0.000002 NO RMS Force 0.001188 0.000001 NO Maximum Displacement 0.977293 0.000006 NO RMS Displacement 0.152381 0.000004 NO Predicted change in Energy=-3.291758D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.874374 8.160508 6.752130 2 9 0 -1.852951 10.894334 2.956023 3 9 0 2.405667 9.373448 -0.046703 4 8 0 1.180256 8.354288 4.470304 5 7 0 1.083342 11.294991 4.953523 6 7 0 2.346603 11.062330 5.396463 7 7 0 2.268727 12.954391 4.130430 8 7 0 -0.465549 7.302634 6.528355 9 7 0 3.538304 3.919575 12.076873 10 6 0 3.006084 12.088265 4.875259 11 6 0 1.063421 12.413601 4.198152 12 6 0 0.013225 10.353350 5.194912 13 6 0 0.042878 9.146765 4.220311 14 6 0 -1.261607 8.301807 4.409045 15 6 0 -1.254250 7.072409 3.502513 16 6 0 -1.411372 7.890231 5.843758 17 6 0 -2.139238 7.431766 8.116828 18 6 0 -0.854641 7.037193 7.824259 19 6 0 2.796585 4.458005 11.351206 20 6 0 0.078948 6.378570 8.739539 21 6 0 -0.219590 6.231453 10.103710 22 6 0 0.664554 5.602773 10.962191 23 6 0 1.882320 5.104180 10.471050 24 6 0 2.193207 5.248043 9.110364 25 6 0 1.299545 5.877821 8.260337 26 6 0 0.154524 9.634721 2.786145 27 6 0 1.243603 9.268411 1.993944 28 6 0 1.344104 9.743601 0.695164 29 6 0 0.394903 10.584523 0.133352 30 6 0 -0.692959 10.960887 0.913506 31 6 0 -0.790554 10.484656 2.210595 32 1 0 4.065265 12.217697 5.050314 33 1 0 0.156961 12.789424 3.742371 34 1 0 1.030736 7.919059 5.327867 35 1 0 -2.112200 8.937966 4.145350 36 1 0 -2.688856 7.319168 9.040209 37 1 0 -1.150439 6.622139 10.502905 38 1 0 0.425157 5.496357 12.014789 39 1 0 3.133336 4.862996 8.729897 40 1 0 1.537024 5.983657 7.207391 41 1 0 2.007904 8.618265 2.400399 42 1 0 0.509585 10.935427 -0.885587 43 1 0 -1.462918 11.621188 0.531122 44 1 0 -0.930660 10.895642 5.104923 45 1 0 0.107618 9.992743 6.222087 46 1 0 -0.386343 6.446055 3.720815 47 1 0 -2.157849 6.476691 3.650068 48 1 0 -1.207396 7.369005 2.451503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.788271 0.000000 3 F 8.693341 5.428194 0.000000 4 O 4.656642 4.236181 4.789955 0.000000 5 N 5.359430 3.573842 5.517529 2.981716 0.000000 6 N 6.125113 4.860064 5.699462 3.090571 1.358733 7 N 7.503740 4.755134 5.503667 4.739328 2.199143 8 N 2.566800 5.252309 7.467499 2.837292 4.562683 9 N 9.352051 12.684747 13.341990 9.115205 10.543516 10 C 7.316400 5.359026 5.653003 4.176149 2.081429 11 C 6.333864 3.515150 5.391006 4.070103 1.349915 12 C 3.946101 2.964440 5.844529 2.425545 1.445720 13 C 3.986624 2.871688 4.882783 1.408597 2.497006 14 C 2.847987 3.030207 5.869497 2.443195 3.841144 15 C 3.790617 3.906944 5.593452 2.916617 5.039838 16 C 1.743148 4.190303 7.174067 2.969556 4.313758 17 C 1.712861 6.221354 9.543035 5.016695 5.942729 18 C 2.547670 6.290778 8.834010 4.138183 5.488693 19 C 8.186563 11.555242 12.418805 8.070958 9.518925 20 C 3.980857 7.587716 9.569795 4.831430 6.286010 21 C 4.690653 8.689060 10.945090 6.180717 7.339038 22 C 6.065529 9.921552 11.766275 7.069752 8.287390 23 C 6.767396 10.195772 11.363259 6.860397 8.331123 24 C 6.302707 9.280513 10.045695 5.674944 7.421369 25 C 4.990687 7.952319 9.080188 4.528959 6.350393 26 C 5.203515 2.376014 3.627800 2.351176 2.883874 27 C 6.389485 3.627378 2.350673 2.640453 3.590518 28 C 7.549078 4.081278 1.346958 4.026005 4.539651 29 C 7.769957 3.621644 2.354208 4.939623 4.920646 30 C 6.833024 2.349870 3.611571 4.791044 4.425902 31 C 5.510854 1.360951 4.067678 3.678158 3.419325 32 H 8.216785 6.415811 6.068246 4.856503 3.122919 33 H 6.298770 2.872187 5.575182 4.609496 2.135041 34 H 4.163737 4.774260 5.735127 0.973239 3.397030 35 H 2.825005 2.304145 6.178517 3.359545 4.052184 36 H 2.444909 7.106185 10.618201 6.076639 6.836494 37 H 4.405321 8.700609 11.467773 6.695129 7.590847 38 H 6.758713 10.788382 12.823176 8.102913 9.160723 39 H 7.132863 9.725107 9.894563 5.843609 7.735246 40 H 4.940282 7.326720 8.054012 3.638519 5.787575 41 H 6.556199 4.516128 2.591683 2.244814 3.812889 42 H 8.802618 4.510126 2.595888 5.983114 5.878239 43 H 7.257372 2.561364 4.511337 5.759875 5.113460 44 H 3.737951 2.338460 6.323559 3.364103 2.058787 45 H 3.539818 3.914572 6.705392 2.627515 2.063284 46 H 4.280014 4.745844 5.528032 2.580178 5.214568 47 H 3.601588 4.482213 6.548511 3.916772 5.951498 48 H 4.679817 3.619286 4.828358 3.278296 5.188540 6 7 8 9 10 6 N 0.000000 7 N 2.277894 0.000000 8 N 4.829565 6.720764 0.000000 9 N 9.852258 12.098996 7.632954 0.000000 10 C 1.326315 1.359647 6.138993 10.902936 0.000000 11 C 2.215500 1.322802 5.821476 11.846847 2.082849 12 C 2.447024 3.603586 3.363653 10.058878 3.474092 13 C 3.218676 4.411406 2.997729 10.063155 4.226343 14 C 4.649157 5.847001 2.474577 10.051801 5.724317 15 C 5.698479 6.885010 3.135406 10.316423 6.722626 16 C 4.938083 6.490327 1.307105 8.894781 6.170527 17 C 6.379980 8.113009 2.311094 7.762211 7.659314 18 C 5.687168 7.642842 1.378847 6.863107 7.008219 19 C 8.903851 11.162743 6.480226 1.169037 10.010128 20 C 6.185146 8.323488 2.457582 5.399222 7.490088 21 C 7.216710 9.331115 3.740467 4.833210 8.487869 22 C 7.975800 10.163298 4.881144 3.511995 9.197561 23 C 7.840060 10.098445 5.088274 2.593114 9.019599 24 C 6.900908 9.175688 4.237582 3.517710 8.086132 25 C 6.014751 8.250654 2.854017 4.838669 7.276032 26 C 3.695543 4.158986 4.452781 11.420617 4.302984 27 C 4.001486 4.381997 5.229375 11.642215 4.399988 28 C 4.984602 4.792197 6.577179 12.972167 5.072753 29 C 5.633628 5.010401 7.239284 14.033894 5.618291 30 C 5.417207 4.805647 6.705301 13.860174 5.536190 31 C 4.508349 4.375449 5.373448 12.616765 4.907796 32 H 2.099641 2.148593 6.846220 10.886187 1.081324 33 H 3.242438 2.153453 6.184989 12.632166 3.145244 34 H 3.408278 5.321752 2.014949 8.236071 4.635637 35 H 5.095010 5.943435 3.326331 10.955433 6.054253 36 H 7.255618 8.968796 3.354516 7.717259 8.516069 37 H 7.617109 9.612312 4.090134 5.636092 8.878379 38 H 8.858569 11.008367 5.844395 3.490241 10.054219 39 H 7.082547 9.347370 4.873458 3.500899 8.190173 40 H 5.452321 7.654686 2.492206 5.654857 6.698002 41 H 3.881310 4.675791 4.988875 10.865265 4.377465 42 H 6.546365 5.686055 8.313520 15.047282 6.383486 43 H 6.204540 5.353282 7.457308 14.752336 6.249934 44 H 3.294424 3.927361 3.892582 10.827984 4.119836 45 H 2.615096 4.220993 2.767491 9.106673 3.821814 46 H 5.620212 7.040996 2.936372 9.571293 6.683999 47 H 6.660936 7.860403 3.439563 10.487900 7.723799 48 H 5.911374 6.789607 4.144329 11.272444 6.774912 11 12 13 14 15 11 C 0.000000 12 C 2.518149 0.000000 13 C 3.422604 1.551314 0.000000 14 C 4.728327 2.540002 1.565648 0.000000 15 C 5.863774 3.903240 2.549652 1.527506 0.000000 16 C 5.412346 2.918464 2.515810 1.500075 2.484944 17 C 7.101530 4.659006 4.783899 3.908307 4.712138 18 C 6.762646 4.320133 4.271331 3.664500 4.340324 19 C 10.837968 8.966724 8.967555 8.912763 9.211208 20 C 7.616757 5.326122 5.299776 4.924339 5.448420 21 C 8.645270 6.414089 6.571325 6.148283 6.734503 22 C 9.607222 7.500248 7.641944 7.344291 7.841457 23 C 9.666824 7.673651 7.667971 7.540358 7.891293 24 C 8.760792 6.793176 6.613363 6.585106 6.830906 25 C 7.698930 5.575106 5.346682 5.221845 5.530443 26 C 3.246849 2.517649 1.519013 2.532961 3.010527 27 C 3.844895 3.596821 2.532440 3.611525 3.652051 28 C 4.413457 4.731888 3.804743 4.760400 4.665610 29 C 4.507220 5.081192 4.346758 5.122144 5.138666 30 C 3.998018 4.381580 3.842845 4.428640 4.705132 31 C 3.332931 3.093453 2.554118 3.133672 3.677975 32 H 3.126600 4.462704 5.128268 6.642363 7.560881 33 H 1.081965 2.839893 3.675651 4.753472 5.893498 34 H 4.634461 2.641737 1.926085 2.499113 3.044650 35 H 4.708226 2.760856 2.166466 1.094414 2.151656 36 H 7.967330 5.594087 5.833858 4.944725 5.725825 37 H 8.842631 6.591725 6.875225 6.322087 7.015626 38 H 10.457316 8.382767 8.615422 8.280282 8.818344 39 H 9.046154 7.237070 6.945356 7.057670 7.173420 40 H 7.115055 5.046410 4.600041 4.586600 4.764737 41 H 4.304479 3.846891 2.729967 3.850261 3.774384 42 H 5.323169 6.128431 5.430224 6.173022 6.106509 43 H 4.522987 5.053449 4.690448 5.108532 5.437287 44 H 2.665106 1.092290 2.188352 2.705873 4.158070 45 H 3.297033 1.092719 2.174161 2.832166 4.216529 46 H 6.159648 4.195184 2.779849 2.164154 1.092354 47 H 6.776716 4.704104 3.506804 2.170333 1.092311 48 H 5.801322 4.233500 2.802195 2.169108 1.093063 16 17 18 19 20 16 C 0.000000 17 C 2.430397 0.000000 18 C 2.227108 1.375309 0.000000 19 C 7.734279 6.608086 5.694121 0.000000 20 C 3.590505 2.533247 1.463937 4.230239 0.000000 21 C 4.724308 3.012225 2.499681 3.714657 1.404183 22 C 5.978319 4.393467 3.769898 2.450996 2.425897 23 C 6.326320 5.208929 4.270011 1.424113 2.806126 24 C 5.535781 4.952357 3.760918 2.451448 2.426045 25 C 4.151954 3.776316 2.484919 3.716245 1.403653 26 C 3.852827 6.207297 5.757444 10.350804 6.786099 27 C 4.875381 7.232330 6.585859 10.635324 7.430388 28 C 6.126634 8.518178 7.936191 11.983258 8.811131 29 C 6.567387 8.949728 8.561247 13.005481 9.584171 30 C 5.852557 8.150722 7.948586 12.783191 9.101663 31 C 4.507364 6.784002 6.588045 11.521236 7.761643 32 H 7.024961 8.414541 7.664064 10.075893 7.974743 33 H 5.556761 7.287860 7.125539 11.587689 8.128766 34 H 2.496170 4.250234 3.250278 7.167827 3.862450 35 H 2.115064 4.247588 4.327674 9.802581 5.697211 36 H 3.489324 1.080459 2.218646 6.604318 2.938685 37 H 4.835680 2.706766 2.726704 4.580621 2.163372 38 H 6.869141 5.051339 4.644632 2.672487 3.409607 39 H 6.176433 5.896987 4.631551 2.673702 3.409742 40 H 3.766638 4.054503 2.685242 4.591874 2.151608 41 H 4.906955 7.161294 6.333420 9.901855 6.994413 42 H 7.631997 10.016755 9.639438 14.033050 10.658024 43 H 6.492056 8.692042 8.635557 13.657554 9.861060 44 H 3.132005 4.746648 4.721038 9.713474 5.885039 45 H 2.621263 3.898334 3.496880 8.010726 4.404615 46 H 2.764636 4.834169 4.172169 8.503307 5.040698 47 H 2.714332 4.567763 4.408671 9.377048 5.560180 48 H 3.438121 5.741792 5.394538 10.183836 6.494232 21 22 23 24 25 21 C 0.000000 22 C 1.383452 0.000000 23 C 2.413236 1.404553 0.000000 24 C 2.788445 2.427319 1.403144 0.000000 25 C 2.414716 2.789065 2.413586 1.384846 0.000000 26 C 8.078921 9.130415 9.086740 7.962093 6.737370 27 C 8.782503 9.705755 9.466262 8.228521 7.125090 28 C 10.163713 11.091443 10.834291 9.578446 8.495769 29 C 10.896552 11.922848 11.794683 10.597106 9.435004 30 C 10.346568 11.468579 11.501292 10.399761 9.153336 31 C 8.984264 10.126232 10.214152 9.161428 7.886116 32 H 8.929273 9.501177 9.206072 8.280380 7.625450 33 H 9.144146 10.199579 10.359293 9.478084 8.335932 34 H 5.217280 6.102859 5.924616 4.774197 3.583056 35 H 6.812433 8.081040 8.406461 7.536805 6.159351 36 H 2.900247 4.229111 5.277227 5.303680 4.311963 37 H 1.085574 2.131725 3.391583 3.873923 3.403754 38 H 2.146692 1.084711 2.158763 3.409303 3.873756 39 H 3.873261 3.409589 2.157505 1.084831 2.147823 40 H 3.396434 3.873603 3.397672 2.143131 1.084570 41 H 8.366577 9.176169 8.803407 7.511084 6.507740 42 H 11.975965 12.993502 12.839823 11.623252 10.480999 43 H 11.055747 12.229254 12.347638 11.295469 10.017895 44 H 6.873729 8.053991 8.381480 7.595886 6.333165 45 H 5.414920 6.484644 6.715750 5.933296 4.744231 46 H 6.388678 7.365666 7.246594 6.093976 4.875691 47 H 6.742884 7.886497 8.045653 7.089154 5.793686 48 H 7.799107 8.891321 8.887571 7.771938 6.500072 26 27 28 29 30 26 C 0.000000 27 C 1.395657 0.000000 28 C 2.408144 1.386627 0.000000 29 C 2.827934 2.431922 1.386998 0.000000 30 C 2.446164 2.789640 2.383082 1.390587 0.000000 31 C 1.395285 2.379912 2.720745 2.393787 1.385193 32 H 5.205009 5.099163 5.700281 6.349435 6.429110 33 H 3.296442 4.078642 4.468984 4.235945 3.473960 34 H 3.189293 3.602930 4.988897 5.872986 5.631201 35 H 2.733303 3.999895 4.949633 5.009275 4.068325 36 H 7.249822 8.301424 9.580314 9.975180 9.126282 37 H 8.386118 9.226951 10.590470 11.207863 10.535208 38 H 10.117667 10.738510 12.125076 12.925126 12.423758 39 H 8.183573 8.267517 9.569670 10.683420 10.626418 40 H 5.898220 6.168934 7.522201 8.515541 8.328183 41 H 2.148720 1.082613 2.148217 3.406969 3.872130 42 H 3.911460 3.407261 2.148405 1.083755 2.164139 43 H 3.412814 3.873069 3.381067 2.164346 1.083998 44 H 2.853818 4.129587 5.093891 5.154651 4.198659 45 H 3.454863 4.437602 5.669025 6.124167 5.455205 46 H 3.366562 3.688428 4.798211 5.532373 5.325289 47 H 4.008315 4.701737 5.627419 5.979809 5.453686 48 H 2.664635 3.134406 3.903023 4.275598 3.941027 31 32 33 34 35 31 C 0.000000 32 H 5.886120 0.000000 33 H 2.925078 4.160820 0.000000 34 H 4.429082 5.269127 5.195934 0.000000 35 H 2.807539 7.052423 4.488342 3.509211 0.000000 36 H 7.763214 9.248406 8.129543 5.289302 5.187744 37 H 9.154833 9.393859 9.243891 5.763727 6.834219 38 H 11.067218 10.340731 11.031485 7.138007 8.956055 39 H 9.460511 8.276440 9.826621 5.033315 8.070879 40 H 7.116501 7.064577 7.760761 2.744945 5.605433 41 H 3.369096 4.920437 4.756622 3.164462 4.485791 42 H 3.388200 7.037187 4.997965 6.926549 6.014477 43 H 2.136447 7.165175 3.781654 6.552314 4.547954 44 H 2.926717 5.168179 2.574078 3.571669 2.479781 45 H 4.140140 4.688971 3.738028 2.439660 3.217605 46 H 4.330641 7.409199 6.366630 2.600090 3.060790 47 H 4.472736 8.581783 6.724394 3.881045 2.511029 48 H 3.152630 7.620013 5.736615 3.685819 2.479804 36 37 38 39 40 36 H 0.000000 37 H 2.234291 0.000000 38 H 4.676307 2.456762 0.000000 39 H 6.326689 4.958716 4.304172 0.000000 40 H 4.795922 4.300061 4.958305 2.474291 0.000000 41 H 8.236157 8.922458 10.231711 7.445212 5.501824 42 H 11.037608 12.290561 14.000369 11.671162 9.543163 43 H 9.613265 11.159058 13.151159 11.576640 9.238722 44 H 5.600794 6.888348 8.873374 8.127073 5.885358 45 H 4.786448 5.591876 7.339871 6.462072 4.368844 46 H 5.861727 6.827268 8.387518 6.323378 4.008661 47 H 5.481364 6.928016 8.809173 7.510346 5.152641 48 H 6.753389 8.086169 9.880713 8.033695 5.662994 41 42 43 44 45 41 H 0.000000 42 H 4.290910 0.000000 43 H 4.955637 2.523509 0.000000 44 H 4.597396 6.161339 4.661477 0.000000 45 H 4.483924 7.181175 6.124173 1.772372 0.000000 46 H 3.492050 6.494313 6.173747 4.691573 4.367992 47 H 4.847836 6.896935 6.056121 4.811416 4.910218 48 H 3.449843 5.177216 4.672709 4.422035 4.778134 46 47 48 46 H 0.000000 47 H 1.773183 0.000000 48 H 1.771192 1.770917 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2412524 0.0696806 0.0645939 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.1834720392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-14990.chk" B after Tr= 0.001578 -0.003942 0.006060 Rot= 1.000000 0.000205 0.000105 0.000025 Ang= 0.03 deg. B after Tr= 0.090566 -0.007224 0.006471 Rot= 0.999997 0.000023 0.000565 -0.002537 Ang= 0.30 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 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1108 593. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2242 205. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28500524 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000073958 -0.000060846 -0.000030011 2 9 0.000130033 0.000258079 0.000037117 3 9 -0.000010550 -0.000013644 -0.000004899 4 8 0.000124798 -0.000000640 0.000203447 5 7 -0.000095944 -0.000467754 0.000032971 6 7 -0.000296782 0.000252369 0.000033099 7 7 -0.000267340 -0.000656626 -0.000033163 8 7 0.000094929 0.000224899 -0.000125905 9 7 0.000344688 0.000267687 -0.000027184 10 6 0.000355344 0.000328127 -0.000128939 11 6 0.000210719 0.000267089 0.000148827 12 6 -0.000188223 0.000006214 -0.000354819 13 6 -0.000509256 -0.000016383 0.000020629 14 6 0.000309958 0.000404083 0.000208282 15 6 0.000009482 -0.000145533 -0.000010549 16 6 0.000184620 -0.000060180 0.000068528 17 6 -0.000052547 -0.000014978 -0.000004396 18 6 0.000084769 -0.000061731 -0.000034304 19 6 -0.000642677 -0.000558964 0.000116337 20 6 0.000067145 -0.000045157 -0.000031319 21 6 0.000005001 0.000014075 -0.000137762 22 6 0.000180999 -0.000046443 -0.000029636 23 6 0.000200952 0.000309305 -0.000139070 24 6 -0.000020249 0.000037172 0.000168212 25 6 -0.000215673 0.000034305 -0.000005230 26 6 -0.000083841 0.000183174 -0.000175154 27 6 0.000145280 0.000072945 -0.000010517 28 6 -0.000154113 0.000154004 -0.000053817 29 6 0.000257008 -0.000168657 -0.000083966 30 6 -0.000087018 0.000000264 0.000156259 31 6 -0.000011593 -0.000198987 -0.000130755 32 1 0.000065360 0.000013687 -0.000005876 33 1 -0.000109016 -0.000043839 0.000064815 34 1 -0.000035524 -0.000178949 0.000162870 35 1 0.000037141 0.000081831 -0.000015321 36 1 0.000007041 0.000049735 0.000017582 37 1 -0.000003799 0.000004314 0.000002829 38 1 -0.000007590 0.000020867 0.000011500 39 1 0.000008248 0.000017368 -0.000019929 40 1 0.000021217 0.000003357 0.000010346 41 1 -0.000031972 0.000062996 -0.000073532 42 1 -0.000001066 0.000017112 0.000009083 43 1 0.000003945 0.000010993 -0.000015702 44 1 -0.000009000 -0.000139157 0.000176185 45 1 0.000094836 -0.000167046 -0.000008177 46 1 0.000042619 -0.000039205 0.000007334 47 1 -0.000000249 0.000007559 0.000015392 48 1 -0.000078150 -0.000018892 0.000018289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656626 RMS 0.000168200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000677138 RMS 0.000133585 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 Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 65 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 ITU= 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02926 -0.00088 0.00000 0.00000 0.00006 Eigenvalues --- 0.00202 0.00481 0.00738 0.00858 0.01022 Eigenvalues --- 0.01240 0.01358 0.01627 0.01791 0.01849 Eigenvalues --- 0.01964 0.02024 0.02050 0.02120 0.02130 Eigenvalues --- 0.02147 0.02161 0.02175 0.02191 0.02200 Eigenvalues --- 0.02210 0.02220 0.02230 0.02238 0.02247 Eigenvalues --- 0.02258 0.02314 0.02434 0.02676 0.02863 Eigenvalues --- 0.03423 0.04070 0.04339 0.04883 0.05085 Eigenvalues --- 0.05138 0.05448 0.05499 0.05595 0.05809 Eigenvalues --- 0.06369 0.07317 0.07620 0.09128 0.10639 Eigenvalues --- 0.12561 0.13227 0.14966 0.15476 0.15734 Eigenvalues --- 0.15938 0.15975 0.15986 0.15999 0.16004 Eigenvalues --- 0.16009 0.16013 0.16049 0.16159 0.16423 Eigenvalues --- 0.17210 0.18142 0.18970 0.19359 0.21618 Eigenvalues --- 0.21641 0.22144 0.22900 0.22988 0.23138 Eigenvalues --- 0.23404 0.23618 0.24272 0.24478 0.24904 Eigenvalues --- 0.25009 0.25038 0.25206 0.25689 0.25945 Eigenvalues --- 0.27630 0.29185 0.29430 0.29788 0.30239 Eigenvalues --- 0.31457 0.31682 0.33375 0.34307 0.34393 Eigenvalues --- 0.34481 0.34535 0.34546 0.34916 0.35191 Eigenvalues --- 0.35273 0.35390 0.35432 0.35493 0.35517 Eigenvalues --- 0.35634 0.35958 0.36071 0.36325 0.36960 Eigenvalues --- 0.37324 0.38544 0.39036 0.41060 0.41560 Eigenvalues --- 0.42213 0.42873 0.43283 0.43746 0.45141 Eigenvalues --- 0.45769 0.46212 0.46677 0.46943 0.47180 Eigenvalues --- 0.47918 0.48258 0.48798 0.49559 0.50859 Eigenvalues --- 0.51576 0.53108 0.53823 0.55322 0.57082 Eigenvalues --- 0.62106 0.63094 1.27716 RFO step: Lambda=-2.92593157D-02 EMin=-2.92581802D-02 I= 1 Eig= -2.93D-02 Dot1= 2.28D-05 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F I= 2 Eig= -8.83D-04 Dot1= -1.39D-05 I= 2 Stepn= -6.25D-02 RXN= 1.40D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 3.67D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= 1.28D-05. Quartic linear search produced a step of 0.03220. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.07714640 RMS(Int)= 0.00065236 Iteration 2 RMS(Cart)= 0.00161594 RMS(Int)= 0.00004403 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00004403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29407 0.00001 0.00000 -0.00046 -0.00045 3.29362 R2 3.23684 -0.00009 -0.00000 -0.00119 -0.00121 3.23563 R3 2.57183 -0.00001 -0.00001 -0.00102 -0.00103 2.57080 R4 2.54538 -0.00000 0.00001 0.00012 0.00013 2.54551 R5 2.66186 0.00024 0.00000 0.00066 0.00066 2.66252 R6 1.83916 0.00023 -0.00001 -0.00259 -0.00260 1.83656 R7 2.56763 -0.00004 0.00001 -0.00198 -0.00197 2.56566 R8 2.55097 -0.00016 -0.00000 0.00042 0.00042 2.55139 R9 2.73202 -0.00032 0.00002 0.00466 0.00468 2.73669 R10 2.50637 0.00020 -0.00001 -0.00137 -0.00138 2.50499 R11 2.56936 -0.00018 0.00001 0.00107 0.00107 2.57043 R12 2.49973 -0.00028 0.00003 0.00343 0.00346 2.50320 R13 2.47007 -0.00014 -0.00000 0.00067 0.00069 2.47076 R14 2.60564 -0.00000 0.00000 0.00052 0.00053 2.60617 R15 2.20916 0.00008 0.00000 -0.00400 -0.00400 2.20516 R16 2.04341 0.00007 -0.00000 -0.00072 -0.00072 2.04269 R17 2.04462 0.00005 -0.00000 -0.00235 -0.00236 2.04226 R18 2.93156 -0.00051 0.00003 0.00414 0.00416 2.93572 R19 2.06413 -0.00008 0.00000 0.00172 0.00172 2.06585 R20 2.06494 0.00006 -0.00000 -0.00135 -0.00135 2.06359 R21 2.95865 -0.00062 -0.00000 0.00216 0.00216 2.96080 R22 2.87052 0.00046 -0.00001 0.00185 0.00184 2.87235 R23 2.88657 0.00014 -0.00000 0.00066 0.00066 2.88723 R24 2.83473 -0.00023 -0.00000 0.00148 0.00147 2.83621 R25 2.06814 0.00002 -0.00000 0.00034 0.00033 2.06848 R26 2.06425 0.00006 0.00000 -0.00005 -0.00005 2.06420 R27 2.06417 -0.00000 0.00000 -0.00002 -0.00002 2.06415 R28 2.06559 -0.00003 -0.00000 -0.00029 -0.00029 2.06530 R29 2.59896 0.00006 0.00000 -0.00128 -0.00129 2.59766 R30 2.04177 0.00001 -0.00000 0.00034 0.00034 2.04211 R31 2.76644 -0.00013 0.00001 0.00064 0.00065 2.76709 R32 2.69118 -0.00001 0.00000 0.00070 0.00070 2.69188 R33 2.65352 -0.00012 0.00001 0.00047 0.00048 2.65400 R34 2.65252 -0.00019 0.00001 0.00129 0.00130 2.65382 R35 2.61435 0.00000 -0.00000 -0.00026 -0.00026 2.61409 R36 2.05144 0.00001 -0.00000 0.00014 0.00014 2.05158 R37 2.65422 -0.00017 0.00001 0.00187 0.00188 2.65610 R38 2.04981 0.00001 -0.00000 -0.00032 -0.00032 2.04948 R39 2.65156 -0.00008 0.00001 0.00109 0.00110 2.65266 R40 2.61698 0.00006 -0.00000 -0.00034 -0.00034 2.61664 R41 2.05003 0.00001 -0.00000 -0.00012 -0.00012 2.04991 R42 2.04954 -0.00001 0.00000 -0.00074 -0.00074 2.04880 R43 2.63741 0.00014 -0.00000 0.00239 0.00239 2.63980 R44 2.63671 0.00001 0.00001 -0.00039 -0.00038 2.63632 R45 2.62035 0.00001 -0.00000 0.00020 0.00020 2.62054 R46 2.04584 -0.00009 0.00000 -0.00044 -0.00043 2.04541 R47 2.62105 -0.00025 0.00001 0.00197 0.00197 2.62302 R48 2.62783 0.00011 -0.00001 -0.00150 -0.00151 2.62632 R49 2.04800 -0.00000 -0.00000 0.00025 0.00025 2.04825 R50 2.61764 -0.00001 0.00000 0.00135 0.00135 2.61899 R51 2.04846 0.00001 0.00000 -0.00005 -0.00005 2.04841 A1 1.55981 -0.00008 -0.00001 -0.00105 -0.00114 1.55867 A2 1.85868 0.00007 -0.00001 -0.00478 -0.00479 1.85389 A3 1.91562 -0.00007 0.00002 -0.00053 -0.00062 1.91500 A4 2.12025 0.00045 -0.00004 -0.02056 -0.02066 2.09959 A5 2.24239 -0.00039 0.00002 0.01858 0.01846 2.26084 A6 1.77392 0.00011 -0.00003 0.00052 0.00046 1.77438 A7 1.77795 0.00025 -0.00003 -0.00332 -0.00337 1.77457 A8 1.95476 -0.00015 -0.00000 -0.00290 -0.00294 1.95182 A9 2.02458 -0.00031 0.00004 0.00200 0.00200 2.02658 A10 2.11299 0.00017 -0.00002 0.00150 0.00146 2.11445 A11 2.14557 0.00014 -0.00002 -0.00338 -0.00342 2.14215 A12 1.93261 0.00002 0.00001 0.00108 0.00108 1.93369 A13 2.13639 -0.00013 0.00003 0.00281 0.00284 2.13923 A14 2.21405 0.00011 -0.00003 -0.00384 -0.00387 2.21018 A15 1.96877 -0.00039 0.00002 -0.02106 -0.02104 1.94773 A16 1.87812 0.00011 -0.00003 0.01724 0.01728 1.89540 A17 1.88384 0.00025 -0.00000 -0.00431 -0.00435 1.87949 A18 1.92934 0.00013 -0.00002 0.00864 0.00869 1.93803 A19 1.90947 -0.00004 0.00002 0.00578 0.00567 1.91514 A20 1.89223 -0.00005 0.00000 -0.00616 -0.00617 1.88606 A21 1.91933 0.00002 0.00000 -0.00552 -0.00546 1.91386 A22 1.92596 -0.00007 0.00001 -0.01544 -0.01542 1.91054 A23 1.86392 0.00001 0.00001 0.01424 0.01426 1.87818 A24 1.90509 -0.00027 -0.00001 0.01250 0.01249 1.91758 A25 1.92272 0.00000 -0.00001 -0.00871 -0.00874 1.91398 A26 1.92668 0.00032 0.00000 0.00257 0.00261 1.92929 A27 1.93779 0.00020 0.00002 -0.00670 -0.00665 1.93113 A28 1.92469 -0.00028 0.00001 -0.01030 -0.01028 1.91441 A29 1.88054 0.00003 -0.00001 0.00419 0.00419 1.88473 A30 1.92545 0.00004 -0.00001 0.00917 0.00910 1.93456 A31 1.90560 -0.00004 0.00001 0.00296 0.00295 1.90855 A32 1.88845 0.00005 -0.00002 0.00087 0.00082 1.88927 A33 1.92487 0.00002 -0.00000 0.00083 0.00082 1.92569 A34 1.93348 -0.00004 0.00001 0.00271 0.00272 1.93620 A35 1.93099 0.00002 0.00000 -0.00145 -0.00145 1.92954 A36 1.89394 0.00000 -0.00000 -0.00134 -0.00135 1.89259 A37 1.88987 0.00001 -0.00001 -0.00033 -0.00034 1.88953 A38 1.88950 -0.00002 0.00001 -0.00050 -0.00049 1.88900 A39 1.98677 0.00017 0.00000 0.00204 0.00189 1.98866 A40 2.14082 -0.00013 -0.00001 -0.00224 -0.00237 2.13846 A41 2.15559 -0.00004 0.00001 0.00013 0.00001 2.15560 A42 1.93205 0.00000 0.00001 0.00057 0.00043 1.93249 A43 2.10241 -0.00001 -0.00000 -0.00043 -0.00047 2.10194 A44 2.24855 0.00001 -0.00000 0.00024 0.00021 2.24876 A45 1.99136 0.00006 -0.00000 0.00122 0.00115 1.99252 A46 2.08778 0.00010 -0.00000 0.00133 0.00135 2.08914 A47 2.20401 -0.00016 0.00001 -0.00250 -0.00248 2.20153 A48 2.11642 -0.00012 0.00001 -0.00243 -0.00243 2.11399 A49 2.09625 0.00012 -0.00000 0.00189 0.00188 2.09813 A50 2.07051 0.00001 -0.00000 0.00055 0.00054 2.07104 A51 2.11133 0.00003 0.00000 0.00027 0.00027 2.11160 A52 2.09653 -0.00001 0.00000 -0.00116 -0.00116 2.09537 A53 2.07528 -0.00001 -0.00000 0.00088 0.00088 2.07616 A54 2.09257 -0.00000 0.00000 -0.00124 -0.00124 2.09134 A55 2.10099 -0.00002 0.00001 -0.00027 -0.00026 2.10073 A56 2.08961 0.00002 -0.00001 0.00150 0.00149 2.09110 A57 2.09621 -0.00006 -0.00000 -0.00223 -0.00223 2.09397 A58 2.09858 0.00009 0.00001 0.00085 0.00086 2.09943 A59 2.08840 -0.00003 -0.00000 0.00138 0.00137 2.08978 A60 2.09310 0.00003 0.00000 -0.00096 -0.00096 2.09215 A61 2.08946 0.00001 -0.00001 0.00021 0.00020 2.08967 A62 2.10062 -0.00003 0.00000 0.00075 0.00076 2.10137 A63 2.11045 -0.00003 0.00000 0.00001 0.00001 2.11046 A64 2.07949 0.00003 -0.00000 -0.00076 -0.00076 2.07872 A65 2.09323 -0.00000 0.00000 0.00077 0.00077 2.09399 A66 2.10477 -0.00003 -0.00001 0.00642 0.00641 2.11117 A67 2.13572 0.00019 0.00001 -0.00541 -0.00541 2.13031 A68 2.04237 -0.00016 0.00001 -0.00115 -0.00115 2.04122 A69 2.09240 0.00009 -0.00001 0.00054 0.00053 2.09293 A70 2.08910 0.00001 -0.00000 0.00007 0.00006 2.08917 A71 2.10167 -0.00010 0.00001 -0.00062 -0.00062 2.10105 A72 2.07011 -0.00002 -0.00000 0.00013 0.00012 2.07023 A73 2.07473 -0.00002 -0.00000 0.00025 0.00024 2.07497 A74 2.13834 0.00004 0.00000 -0.00038 -0.00038 2.13797 A75 2.06261 -0.00006 0.00000 -0.00013 -0.00013 2.06247 A76 2.09985 0.00004 0.00000 0.00013 0.00013 2.09999 A77 2.12072 0.00002 -0.00000 -0.00001 -0.00001 2.12071 A78 2.07992 0.00006 0.00000 0.00048 0.00048 2.08039 A79 2.12073 -0.00005 0.00000 0.00024 0.00024 2.12096 A80 2.08253 -0.00001 -0.00000 -0.00071 -0.00071 2.08182 A81 2.07851 0.00007 0.00001 -0.00117 -0.00117 2.07734 A82 2.05375 -0.00010 -0.00000 0.00069 0.00068 2.05443 A83 2.15072 0.00003 -0.00000 0.00061 0.00060 2.15132 A84 3.13579 0.00044 -0.00003 0.03850 0.03847 3.17426 A85 3.15245 -0.00068 0.00004 -0.01252 -0.01248 3.13997 D1 -0.00092 0.00000 -0.00008 -0.02477 -0.02487 -0.02579 D2 -3.13990 0.00004 -0.00015 0.00434 0.00417 -3.13572 D3 0.00498 -0.00001 0.00005 0.02556 0.02560 0.03058 D4 -3.11801 -0.00003 0.00006 0.00569 0.00574 -3.11228 D5 1.22477 -0.00008 -0.00002 -0.01302 -0.01298 1.21179 D6 -0.87783 0.00029 -0.00002 -0.01514 -0.01523 -0.89307 D7 -2.97235 -0.00007 -0.00003 -0.01813 -0.01814 -2.99050 D8 0.01114 -0.00012 -0.00004 0.01926 0.01917 0.03031 D9 3.05480 -0.00018 -0.00010 -0.00432 -0.00402 3.05078 D10 -0.01429 0.00019 0.00006 -0.01664 -0.01659 -0.03087 D11 -3.13958 0.00004 -0.00002 -0.01978 -0.01987 3.12374 D12 -3.04916 0.00020 0.00013 0.01199 0.01238 -3.03678 D13 0.10874 0.00005 0.00005 0.00886 0.00909 0.11783 D14 -1.38071 0.00003 0.00013 0.00546 0.00548 -1.37523 D15 2.76978 0.00004 0.00015 -0.00396 -0.00381 2.76597 D16 0.73096 -0.00009 0.00017 -0.00352 -0.00333 0.72763 D17 1.64306 -0.00001 0.00005 -0.02472 -0.02471 1.61835 D18 -0.48963 -0.00001 0.00008 -0.03413 -0.03400 -0.52364 D19 -2.52845 -0.00013 0.00009 -0.03369 -0.03352 -2.56197 D20 -0.00494 0.00002 0.00001 -0.01672 -0.01665 -0.02159 D21 3.12698 0.00006 0.00000 -0.00267 -0.00265 3.12434 D22 -0.00316 0.00009 0.00002 0.00737 0.00732 0.00415 D23 -3.13489 0.00004 0.00003 -0.00700 -0.00696 3.14133 D24 0.01028 -0.00016 -0.00004 0.00582 0.00582 0.01609 D25 3.13466 -0.00000 0.00004 0.00921 0.00935 -3.13917 D26 -0.00344 0.00000 0.00008 0.01661 0.01671 0.01327 D27 3.13551 -0.00004 0.00015 -0.01278 -0.01266 3.12285 D28 0.00747 -0.00001 -0.00004 0.00377 0.00372 0.01119 D29 3.14046 0.00001 -0.00009 0.00903 0.00894 -3.13378 D30 1.17511 0.00021 0.00025 0.00386 0.00413 1.17924 D31 -2.99292 -0.00003 0.00025 -0.01072 -0.01046 -3.00337 D32 -0.87473 0.00019 0.00024 -0.00501 -0.00478 -0.87951 D33 -3.00445 0.00019 0.00021 0.01770 0.01792 -2.98653 D34 -0.88929 -0.00006 0.00022 0.00312 0.00333 -0.88596 D35 1.22890 0.00016 0.00021 0.00883 0.00901 1.23791 D36 -0.92191 0.00018 0.00022 0.01904 0.01929 -0.90262 D37 1.19326 -0.00006 0.00022 0.00447 0.00470 1.19796 D38 -2.97174 0.00016 0.00021 0.01018 0.01038 -2.96136 D39 -0.99553 -0.00002 -0.00004 0.00559 0.00552 -0.99001 D40 1.14409 -0.00003 -0.00004 0.00554 0.00551 1.14960 D41 -3.08145 -0.00011 -0.00006 0.00329 0.00322 -3.07822 D42 -3.10665 0.00017 -0.00005 0.01410 0.01405 -3.09260 D43 -0.96703 0.00016 -0.00004 0.01404 0.01405 -0.95299 D44 1.09062 0.00009 -0.00007 0.01180 0.01176 1.10237 D45 1.06075 0.00015 -0.00003 0.01521 0.01513 1.07589 D46 -3.08282 0.00013 -0.00003 0.01515 0.01513 -3.06769 D47 -1.02516 0.00006 -0.00005 0.01291 0.01283 -1.01233 D48 0.00511 0.00008 -0.00002 -0.00275 -0.00274 0.00236 D49 -3.10806 0.00015 0.00001 0.00319 0.00323 -3.10483 D50 2.08897 0.00011 -0.00001 -0.00577 -0.00579 2.08319 D51 -1.02419 0.00018 0.00001 0.00018 0.00019 -1.02400 D52 -2.08895 -0.00002 -0.00003 0.00584 0.00578 -2.08317 D53 1.08107 0.00004 -0.00000 0.01178 0.01176 1.09283 D54 1.02717 -0.00011 0.00009 -0.00663 -0.00655 1.02062 D55 3.12431 -0.00012 0.00009 -0.00601 -0.00593 3.11838 D56 -1.06329 -0.00015 0.00010 -0.00582 -0.00572 -1.06901 D57 -1.11201 0.00009 0.00007 0.00471 0.00480 -1.10720 D58 0.98514 0.00008 0.00007 0.00532 0.00542 0.99056 D59 3.08072 0.00005 0.00009 0.00552 0.00563 3.08635 D60 3.09804 0.00002 0.00010 -0.00367 -0.00359 3.09446 D61 -1.08800 0.00001 0.00010 -0.00306 -0.00297 -1.09097 D62 1.00758 -0.00002 0.00012 -0.00286 -0.00276 1.00483 D63 2.24242 0.00001 0.00007 -0.00573 -0.00563 2.23679 D64 -0.89630 0.00006 -0.00001 0.02620 0.02620 -0.87010 D65 -1.89393 0.00009 0.00009 -0.01497 -0.01489 -1.90882 D66 1.25053 0.00014 0.00001 0.01695 0.01694 1.26748 D67 0.18965 0.00010 0.00008 -0.00547 -0.00538 0.18426 D68 -2.94908 0.00014 0.00001 0.02645 0.02645 -2.92263 D69 -0.00806 0.00001 -0.00002 -0.02234 -0.02236 -0.03042 D70 -3.14037 -0.00001 0.00003 -0.02803 -0.02800 3.11482 D71 3.11295 0.00004 -0.00002 -0.00035 -0.00038 3.11257 D72 -0.01936 0.00001 0.00003 -0.00604 -0.00602 -0.02538 D73 3.01066 -0.00002 0.00006 0.00315 0.00320 3.01386 D74 -0.13201 -0.00002 0.00002 0.01020 0.01022 -0.12179 D75 -0.14068 0.00000 0.00000 0.00912 0.00912 -0.13156 D76 2.99984 0.00001 -0.00004 0.01618 0.01614 3.01598 D77 3.13659 0.00000 -0.00002 0.01233 0.01230 -3.13429 D78 -0.01615 0.00000 -0.00001 0.01128 0.01126 -0.00488 D79 -0.00394 -0.00001 0.00002 0.00537 0.00539 0.00144 D80 3.12650 -0.00001 0.00002 0.00433 0.00435 3.13085 D81 -3.13794 -0.00001 0.00003 -0.01282 -0.01280 3.13245 D82 -0.00288 0.00000 0.00001 -0.00943 -0.00943 -0.01231 D83 0.00261 0.00000 -0.00000 -0.00595 -0.00595 -0.00334 D84 3.13767 0.00001 -0.00003 -0.00256 -0.00259 3.13508 D85 0.00265 -0.00001 -0.00002 -0.00096 -0.00098 0.00167 D86 3.13917 0.00001 0.00000 -0.00269 -0.00269 3.13649 D87 -3.12793 -0.00001 -0.00002 0.00008 0.00006 -3.12787 D88 0.00860 0.00001 -0.00001 -0.00164 -0.00165 0.00695 D89 3.13998 0.00004 0.00000 -0.00372 -0.00372 3.13626 D90 0.00002 0.00002 0.00000 -0.00298 -0.00297 -0.00295 D91 0.00342 0.00003 -0.00001 -0.00200 -0.00202 0.00141 D92 -3.13654 0.00001 -0.00001 -0.00126 -0.00127 -3.13781 D93 -3.14129 -0.00004 0.00001 0.00316 0.00317 -3.13812 D94 0.00202 -0.00003 0.00002 0.00121 0.00123 0.00325 D95 -0.00133 -0.00003 0.00001 0.00241 0.00242 0.00109 D96 -3.14121 -0.00001 0.00001 0.00046 0.00047 -3.14073 D97 -0.00002 0.00002 -0.00001 0.00211 0.00210 0.00208 D98 -3.13502 0.00000 0.00002 -0.00130 -0.00129 -3.13631 D99 3.13985 -0.00000 -0.00001 0.00407 0.00406 -3.13928 D100 0.00485 -0.00001 0.00001 0.00066 0.00067 0.00552 D101 -3.11948 -0.00001 0.00003 0.00242 0.00247 -3.11701 D102 0.01654 0.00002 0.00000 -0.00022 -0.00020 0.01634 D103 -0.00484 -0.00006 0.00001 -0.00329 -0.00328 -0.00812 D104 3.13118 -0.00004 -0.00002 -0.00593 -0.00595 3.12522 D105 -0.00026 0.00015 -0.00010 -0.00601 -0.00609 -0.00635 D106 3.11923 -0.00002 -0.00001 0.00094 0.00095 3.12017 D107 -3.11438 0.00021 -0.00007 -0.00039 -0.00047 -3.11484 D108 0.00510 0.00004 0.00001 0.00657 0.00657 0.01168 D109 -3.14125 0.00003 -0.00001 -0.00657 -0.00657 3.13536 D110 0.00110 0.00003 -0.00001 -0.00185 -0.00186 -0.00076 D111 0.00596 0.00000 0.00002 -0.00391 -0.00389 0.00207 D112 -3.13487 0.00000 0.00001 0.00080 0.00082 -3.13405 D113 -3.13814 0.00002 -0.00000 0.00869 0.00869 -3.12945 D114 -0.00012 -0.00002 0.00001 0.00652 0.00653 0.00642 D115 0.00269 0.00002 0.00000 0.00396 0.00396 0.00665 D116 3.14071 -0.00002 0.00002 0.00180 0.00181 -3.14066 D117 -0.00252 -0.00004 0.00001 -0.00081 -0.00080 -0.00331 D118 3.13434 -0.00007 0.00002 -0.00066 -0.00063 3.13371 D119 -3.14049 0.00001 -0.00000 0.00138 0.00138 -3.13911 D120 -0.00363 -0.00002 0.00001 0.00154 0.00155 -0.00209 D121 3.11836 -0.00016 0.00006 0.00229 0.00235 3.12071 D122 -0.00142 0.00001 -0.00002 -0.00456 -0.00458 -0.00599 D123 -0.01861 -0.00012 0.00005 0.00213 0.00219 -0.01642 D124 -3.13838 0.00004 -0.00003 -0.00471 -0.00474 3.14006 Item Value Threshold Converged? Maximum Force 0.000677 0.000002 NO RMS Force 0.000134 0.000001 NO Maximum Displacement 0.422885 0.000006 NO RMS Displacement 0.077451 0.000004 NO Predicted change in Energy=-2.671008D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902770 8.112951 6.719003 2 9 0 -1.860673 10.912906 3.009904 3 9 0 2.381970 9.466592 -0.051611 4 8 0 1.140241 8.303103 4.460808 5 7 0 1.101324 11.219580 4.969489 6 7 0 2.351512 10.919617 5.405808 7 7 0 2.370844 12.818425 4.145324 8 7 0 -0.483195 7.279525 6.500388 9 7 0 3.617376 4.118065 12.099035 10 6 0 3.059995 11.916985 4.895428 11 6 0 1.139748 12.333457 4.207473 12 6 0 0.003859 10.306589 5.212974 13 6 0 0.017120 9.117155 4.213732 14 6 0 -1.289432 8.268345 4.378876 15 6 0 -1.263396 7.053657 3.452485 16 6 0 -1.439544 7.844684 5.810848 17 6 0 -2.168377 7.377468 8.079675 18 6 0 -0.873877 7.012422 7.795769 19 6 0 2.831195 4.609054 11.390123 20 6 0 0.070409 6.387294 8.724022 21 6 0 -0.239917 6.240332 10.085839 22 6 0 0.657783 5.657073 10.961913 23 6 0 1.901728 5.204245 10.489572 24 6 0 2.223150 5.343974 9.130304 25 6 0 1.314825 5.927562 8.263318 26 6 0 0.134713 9.644110 2.792873 27 6 0 1.220132 9.296697 1.985061 28 6 0 1.320709 9.813258 0.702067 29 6 0 0.373705 10.677188 0.169648 30 6 0 -0.707536 11.036572 0.965435 31 6 0 -0.803338 10.521625 2.248554 32 1 0 4.123904 11.993917 5.070409 33 1 0 0.258671 12.748697 3.739253 34 1 0 0.977677 7.868086 5.314536 35 1 0 -2.141123 8.904772 4.118662 36 1 0 -2.720174 7.256533 9.000910 37 1 0 -1.191415 6.596779 10.468237 38 1 0 0.409583 5.552936 12.012522 39 1 0 3.182905 4.993730 8.765722 40 1 0 1.559312 6.031885 7.212228 41 1 0 1.982482 8.630793 2.368398 42 1 0 0.487005 11.059362 -0.838280 43 1 0 -1.474818 11.713235 0.607098 44 1 0 -0.934360 10.863849 5.147410 45 1 0 0.104390 9.931698 6.233675 46 1 0 -0.391598 6.431412 3.666866 47 1 0 -2.161738 6.445664 3.580726 48 1 0 -1.210342 7.369150 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.762681 0.000000 3 F 8.694943 5.428141 0.000000 4 O 4.634818 4.233400 4.822606 0.000000 5 N 5.361409 3.564751 5.470326 2.960761 0.000000 6 N 6.099945 4.845916 5.647622 3.034196 1.357690 7 N 7.521723 4.777648 5.371142 4.690634 2.201644 8 N 2.568410 5.223254 7.478043 2.800561 4.514243 9 N 9.349661 12.601237 13.333085 9.055012 10.372678 10 C 7.304154 5.364359 5.562134 4.115154 2.080445 11 C 6.361007 3.529116 5.282218 4.038308 1.350136 12 C 3.940642 2.949172 5.837539 2.423030 1.448194 13 C 3.976250 2.863570 4.889558 1.408945 2.483316 14 C 2.846611 3.032178 5.877432 2.431303 3.843739 15 C 3.805232 3.930194 5.602646 2.890554 5.024750 16 C 1.742911 4.175719 7.183522 2.947550 4.307415 17 C 1.712220 6.188424 9.549236 4.989985 5.926721 18 C 2.546958 6.252363 8.843351 4.104204 5.439619 19 C 8.183826 11.488266 12.438278 8.032480 9.376356 20 C 3.979671 7.540649 9.583169 4.794774 6.205666 21 C 4.683276 8.632998 10.956776 6.148238 7.264219 22 C 6.058974 9.859050 11.780619 7.035525 8.188245 23 C 6.764685 10.133603 11.380456 6.821201 8.203427 24 C 6.305289 9.227671 10.066219 5.633235 7.286537 25 C 4.994892 7.907958 9.099537 4.486954 6.237014 26 C 5.194732 2.374554 3.629431 2.364613 2.855539 27 C 6.388253 3.626816 2.350907 2.668883 3.552239 28 C 7.545352 4.081240 1.347028 4.054784 4.498529 29 C 7.759165 3.621471 2.355341 4.963659 4.884884 30 C 6.816902 2.350504 3.611685 4.806638 4.397490 31 C 5.494928 1.360408 4.068174 3.686924 3.393872 32 H 8.194748 6.421014 5.971331 4.784972 3.121822 33 H 6.353248 2.897188 5.445297 4.589239 2.135824 34 H 4.134048 4.757992 5.772590 0.971864 3.371477 35 H 2.822916 2.310974 6.177799 3.353568 4.073783 36 H 2.444155 7.071065 10.623764 6.050672 6.823631 37 H 4.391386 8.643124 11.474847 6.666136 7.540767 38 H 6.748830 10.720563 12.835510 8.070047 9.066072 39 H 7.138210 9.674904 9.919342 5.801440 7.583243 40 H 4.948159 7.292475 8.076964 3.592265 5.670257 41 H 6.562135 4.515463 2.591253 2.279239 3.774113 42 H 8.791157 4.510161 2.597433 6.008662 5.842366 43 H 7.235777 2.561813 4.511775 5.772228 5.090251 44 H 3.729877 2.330106 6.322989 3.366423 2.074177 45 H 3.547731 3.900890 6.701382 2.620756 2.061718 46 H 4.295240 4.761677 5.543652 2.545604 5.181910 47 H 3.630118 4.513617 6.554782 3.889434 5.946975 48 H 4.691166 3.652956 4.832282 3.257881 5.170460 6 7 8 9 10 6 N 0.000000 7 N 2.279181 0.000000 8 N 4.741723 6.661178 0.000000 9 N 9.626152 11.853760 7.625900 0.000000 10 C 1.325586 1.360213 6.052779 10.631358 0.000000 11 C 2.214345 1.324634 5.782183 11.657961 2.081845 12 C 2.434022 3.612731 3.325323 9.938469 3.469031 13 C 3.181084 4.386810 2.975902 10.006534 4.190805 14 C 4.619557 5.844263 2.475600 10.045020 5.700607 15 C 5.641691 6.849839 3.154274 10.353862 6.665265 16 C 4.898099 6.483143 1.307468 8.888274 6.137384 17 C 6.334491 8.104793 2.311618 7.762338 7.621188 18 C 5.601894 7.587071 1.379126 6.860521 6.924021 19 C 8.710070 10.958687 6.482755 1.166921 9.779533 20 C 6.062667 8.222891 2.459085 5.396396 7.360247 21 C 7.107314 9.239974 3.740931 4.841041 8.369837 22 C 7.837946 10.034214 4.882560 3.524312 9.042088 23 C 7.662405 9.921961 5.090013 2.591062 8.814585 24 C 6.706426 8.985503 4.241123 3.501439 7.863775 25 C 5.844715 8.096731 2.858077 4.825841 7.089533 26 C 3.656302 4.111653 4.440579 11.369730 4.259575 27 C 3.951632 4.288758 5.230534 11.612815 4.326805 28 C 4.940826 4.689332 6.579848 12.946072 5.003505 29 C 5.602487 4.937556 7.235790 13.994776 5.575504 30 C 5.393363 4.771071 6.693388 13.803176 5.514913 31 C 4.481041 4.352983 5.356472 12.553097 4.886544 32 H 2.099520 2.146815 6.745049 10.568216 1.080943 33 H 3.240821 2.151983 6.171392 12.476164 3.142595 34 H 3.347775 5.273883 1.971496 8.189022 4.572230 35 H 5.089215 5.972876 3.326074 10.943455 6.060398 36 H 7.215604 8.968268 3.355176 7.720939 8.484406 37 H 7.541051 9.559174 4.087975 5.650486 8.799732 38 H 8.730465 10.886997 5.844808 3.515149 9.908523 39 H 6.862680 9.123233 4.878205 3.473691 7.932575 40 H 5.270736 7.491437 2.497030 5.637305 6.500309 41 H 3.821093 4.565584 4.997883 10.850017 4.283220 42 H 6.518017 5.610656 8.311709 15.011827 6.342807 43 H 6.188558 5.341311 7.441234 14.686104 6.244663 44 H 3.296488 3.968491 3.857652 10.702756 4.138534 45 H 2.590541 4.222703 2.729545 8.974510 3.803665 46 H 5.540086 6.975238 2.959144 9.618987 6.596542 47 H 6.611854 7.840610 3.469476 10.553552 7.676607 48 H 5.855149 6.748311 4.157995 11.305009 6.716295 11 12 13 14 15 11 C 0.000000 12 C 2.531694 0.000000 13 C 3.406601 1.553516 0.000000 14 C 4.738717 2.553970 1.566790 0.000000 15 C 5.849906 3.909837 2.545043 1.527857 0.000000 16 C 5.419654 2.915792 2.508353 1.500855 2.493718 17 C 7.106298 4.638570 4.769530 3.906676 4.725964 18 C 6.726364 4.277006 4.249090 3.664039 4.360911 19 C 10.682596 8.866392 8.929870 8.917823 9.260014 20 C 7.543180 5.262391 5.272351 4.926237 5.478336 21 C 8.578161 6.351274 6.543991 6.146848 6.760946 22 C 9.509409 7.422662 7.610556 7.344846 7.876096 23 C 9.532631 7.581445 7.632089 7.544058 7.934666 24 C 8.617477 6.700618 6.578460 6.592894 6.878710 25 C 7.583932 5.495371 5.315702 5.229752 5.573098 26 C 3.200590 2.512547 1.519984 2.536991 3.016661 27 C 3.763972 3.594249 2.538986 3.617427 3.654104 28 C 4.321113 4.725014 3.809947 4.766395 4.675232 29 C 4.431036 5.070431 4.349192 5.127002 5.156268 30 C 3.950339 4.368129 3.841969 4.433201 4.728427 31 C 3.300861 3.079869 2.551002 3.138763 3.699717 32 H 3.124921 4.454455 5.086779 6.607746 7.486444 33 H 1.080718 2.863683 3.670365 4.783231 5.901899 34 H 4.603412 2.627724 1.922137 2.485046 3.025382 35 H 4.746355 2.786316 2.170751 1.094590 2.154258 36 H 7.978170 5.574195 5.819945 4.943074 5.740068 37 H 8.805735 6.542870 6.850670 6.315382 7.030981 38 H 10.364719 8.306363 8.583636 8.278444 8.850155 39 H 8.878273 7.138264 6.909807 7.068898 7.227958 40 H 6.993884 4.968858 4.570364 4.598367 4.811171 41 H 4.219256 3.849007 2.739426 3.857307 3.768067 42 H 5.244903 6.117007 5.432844 6.177720 6.125377 43 H 4.492586 5.037781 4.687571 5.111551 5.463753 44 H 2.710195 1.093202 2.197272 2.730084 4.183133 45 H 3.308460 1.092007 2.179740 2.854779 4.229537 46 H 6.121390 4.190922 2.771160 2.165037 1.092327 47 H 6.779288 4.718134 3.504995 2.172586 1.092300 48 H 5.779910 4.239552 2.797292 2.168255 1.092909 16 17 18 19 20 16 C 0.000000 17 C 2.428387 0.000000 18 C 2.225433 1.374624 0.000000 19 C 7.735426 6.604461 5.694130 0.000000 20 C 3.590337 2.531361 1.464279 4.229914 0.000000 21 C 4.721080 3.006115 2.498489 3.714021 1.404438 22 C 5.976445 4.387965 3.769273 2.450597 2.426189 23 C 6.326648 5.205406 4.269667 1.424484 2.805442 24 C 5.539645 4.952215 3.762483 2.452877 2.426495 25 C 4.156503 3.777387 2.487155 3.716820 1.404341 26 C 3.850246 6.196141 5.742125 10.321604 6.766795 27 C 4.880458 7.232549 6.585371 10.631308 7.429676 28 C 6.131389 8.516801 7.936088 11.983316 8.812051 29 C 6.567655 8.939735 8.552467 12.990788 9.574575 30 C 5.848250 8.132375 7.929371 12.747931 9.078362 31 C 4.501190 6.763951 6.564379 11.477657 7.732257 32 H 6.979709 8.364214 7.564435 9.805410 7.823933 33 H 5.587915 7.319831 7.116379 11.463311 8.083985 34 H 2.467759 4.217150 3.211998 7.139298 3.826287 35 H 2.116481 4.245353 4.325276 9.800576 5.695428 36 H 3.487467 1.080638 2.218280 6.598120 2.935915 37 H 4.828054 2.696137 2.723174 4.580646 2.162954 38 H 6.865285 5.044014 4.643099 2.672545 3.409608 39 H 6.182738 5.898227 4.633940 2.675660 3.410483 40 H 3.774023 4.056935 2.687449 4.593141 2.151434 41 H 4.917184 7.170714 6.343049 9.913941 7.005945 42 H 7.632605 10.006864 9.632057 14.022680 10.650793 43 H 6.484285 8.667140 8.610213 13.611935 9.830454 44 H 3.132207 4.719727 4.674500 9.605901 5.817324 45 H 2.630237 3.885522 3.452436 7.896516 4.331949 46 H 2.773479 4.850242 4.197380 8.564817 5.078407 47 H 2.729885 4.594437 4.443691 9.449297 5.607083 48 H 3.444095 5.752569 5.410587 10.229398 6.519467 21 22 23 24 25 21 C 0.000000 22 C 1.383316 0.000000 23 C 2.413114 1.405545 0.000000 24 C 2.789840 2.429649 1.403726 0.000000 25 C 2.415913 2.790571 2.413266 1.384664 0.000000 26 C 8.056886 9.105124 9.059466 7.938248 6.717973 27 C 8.780417 9.702937 9.462529 8.227063 7.125766 28 C 10.161522 11.089535 10.834013 9.582488 8.501246 29 C 10.880858 11.906101 11.780866 10.590419 9.431444 30 C 10.315249 11.433840 11.468805 10.375919 9.135154 31 C 8.948182 10.085701 10.173804 9.128318 7.859352 32 H 8.792111 9.320912 8.966885 8.019810 7.408525 33 H 9.104206 10.130018 10.255984 9.367633 8.252910 34 H 5.186275 6.073202 5.893294 4.741564 3.546070 35 H 6.805955 8.075364 8.403989 7.539411 6.163240 36 H 2.891610 4.220711 5.271620 5.301988 4.311778 37 H 1.085648 2.132205 3.392217 3.875415 3.404521 38 H 2.146269 1.084540 2.160430 3.411725 3.875092 39 H 3.874589 3.411674 2.158099 1.084767 2.148063 40 H 3.396810 3.874710 3.397532 2.143109 1.084180 41 H 8.379276 9.189469 8.814830 7.522265 6.519456 42 H 11.961933 12.979155 12.829812 11.621211 10.481400 43 H 11.014726 12.183895 12.305743 11.264435 9.993689 44 H 6.800533 7.965795 8.283309 7.503488 6.255769 45 H 5.346392 6.398039 6.609985 5.824673 4.649485 46 H 6.423607 7.410702 7.301685 6.153746 4.928804 47 H 6.786167 7.940624 8.110798 7.158127 5.855048 48 H 7.821357 8.921880 8.927066 7.815816 6.538030 26 27 28 29 30 26 C 0.000000 27 C 1.396922 0.000000 28 C 2.409703 1.386731 0.000000 29 C 2.829430 2.432677 1.388042 0.000000 30 C 2.447012 2.789751 2.383199 1.389789 0.000000 31 C 1.395082 2.379981 2.721210 2.394051 1.385909 32 H 5.159691 5.022575 5.629884 6.309931 6.411719 33 H 3.247994 3.989725 4.355367 4.128736 3.399852 34 H 3.197442 3.631132 5.017593 5.892852 5.638611 35 H 2.735647 4.000487 4.948005 5.006049 4.067258 36 H 7.238136 8.301230 9.577910 9.963139 9.105398 37 H 8.363974 9.223307 10.584639 11.187505 10.499960 38 H 10.090351 10.734184 12.120515 12.903988 12.383713 39 H 8.160419 8.267126 9.576960 10.681095 10.606411 40 H 5.882887 6.172303 7.532457 8.519533 8.319130 41 H 2.149708 1.082383 2.147749 3.407404 3.871987 42 H 3.913096 3.408184 2.149537 1.083888 2.163523 43 H 3.413133 3.873137 3.381405 2.163745 1.083974 44 H 2.859112 4.135003 5.094129 5.150144 4.191682 45 H 3.452933 4.438336 5.664993 6.115612 5.443742 46 H 3.370800 3.692696 4.812371 5.553633 5.348369 47 H 4.015527 4.702296 5.635140 5.997476 5.480045 48 H 2.670799 3.130664 3.910014 4.296519 3.972683 31 32 33 34 35 31 C 0.000000 32 H 5.865852 0.000000 33 H 2.882689 4.157126 0.000000 34 H 4.428717 5.194307 5.178693 0.000000 35 H 2.810905 7.049766 4.547387 3.497392 0.000000 36 H 7.741407 9.205055 8.168379 5.257133 5.185396 37 H 9.116919 9.301519 9.231905 5.734267 6.822454 38 H 11.022437 10.172283 10.965799 7.109547 8.947286 39 H 9.429806 7.971413 9.693093 5.003562 8.076923 40 H 7.097742 6.834497 7.672600 2.703917 5.613987 41 H 3.369036 4.816342 4.669893 3.204854 4.488052 42 H 3.388612 7.000931 4.884649 6.948536 6.010041 43 H 2.136632 7.165585 3.726601 6.554379 4.545604 44 H 2.921925 5.183533 2.637970 3.557866 2.520433 45 H 4.129549 4.665021 3.765824 2.421971 3.251182 46 H 4.348676 7.300763 6.351077 2.579488 3.063081 47 H 4.498155 8.515372 6.753647 3.858149 2.517343 48 H 3.182609 7.545462 5.733344 3.672535 2.480471 36 37 38 39 40 36 H 0.000000 37 H 2.219331 0.000000 38 H 4.665558 2.457156 0.000000 39 H 6.326289 4.960141 4.306476 0.000000 40 H 4.797202 4.299674 4.959243 2.475310 0.000000 41 H 8.245834 8.934105 10.244820 7.456205 5.513265 42 H 11.025296 12.270659 13.981053 11.674615 9.551757 43 H 9.584841 11.113078 13.099005 11.550293 9.225586 44 H 5.572371 6.825332 8.783037 8.031335 5.816335 45 H 4.774124 5.543673 7.256843 6.346026 4.275852 46 H 5.878359 6.850233 8.429921 6.390800 4.066357 47 H 5.508880 6.957167 8.860239 7.586666 5.215864 48 H 6.765057 8.097729 9.908592 8.085225 5.704836 41 42 43 44 45 41 H 0.000000 42 H 4.291525 0.000000 43 H 4.955457 2.522977 0.000000 44 H 4.606236 6.155240 4.650590 0.000000 45 H 4.489983 7.171511 6.109512 1.768581 0.000000 46 H 3.487056 6.518145 6.199451 4.704582 4.368811 47 H 4.839328 6.915900 6.087827 4.845752 4.932131 48 H 3.433278 5.199367 4.709808 4.449322 4.789068 46 47 48 46 H 0.000000 47 H 1.772292 0.000000 48 H 1.770826 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): 0.2428761 0.0708036 0.0648007 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3130.4523643596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.044968 -0.014072 0.022874 Rot= 0.999999 0.000652 0.000181 -0.001320 Ang= 0.17 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2877 1494. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2304 858. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28441080 A.U. after 11 cycles NFock= 11 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 -0.000534528 -0.002295220 -0.001030999 2 9 -0.000140590 0.000471545 -0.000164897 3 9 -0.000372834 -0.000189239 -0.000019212 4 8 0.001680724 0.002696831 -0.004744141 5 7 -0.000830726 -0.001967130 0.000216151 6 7 0.000738216 0.002781079 0.002509643 7 7 -0.002183501 -0.002416159 0.000843297 8 7 -0.001750791 -0.000912617 0.000599704 9 7 0.002448816 -0.001987386 0.004056251 10 6 0.001749951 0.000121046 -0.001916359 11 6 0.000659872 0.001209553 0.000850615 12 6 -0.000259723 0.000395981 -0.002335276 13 6 -0.001390803 -0.000906307 0.001367989 14 6 0.000876217 0.001737749 0.000455428 15 6 -0.000549972 -0.000426816 0.000594323 16 6 0.000232812 0.001938831 -0.000719154 17 6 -0.000054258 0.001719454 0.000981607 18 6 0.000714395 -0.001363838 0.000259594 19 6 -0.001415500 0.001825543 -0.005476202 20 6 0.000267495 -0.000397856 -0.000107682 21 6 -0.000041648 0.000182122 -0.000381235 22 6 0.000819184 -0.000182213 -0.001119428 23 6 -0.001621393 0.000308701 0.001550961 24 6 -0.000026750 -0.000194385 0.000948160 25 6 -0.001060645 0.000510394 0.000348893 26 6 0.000806807 -0.001052301 -0.000418911 27 6 -0.000631533 0.000128279 0.001042247 28 6 -0.000305282 0.000788144 0.000022239 29 6 0.001257636 -0.000566013 -0.000061977 30 6 -0.000589998 -0.000066636 0.000902967 31 6 -0.000450623 -0.001000465 -0.000899545 32 1 0.000370958 -0.000102379 0.000239689 33 1 -0.000994014 0.000425889 0.000305853 34 1 0.000119817 -0.001054182 0.001627221 35 1 -0.000061397 -0.000143477 -0.000005694 36 1 0.000213034 0.000246982 -0.000047500 37 1 0.000164956 0.000036108 0.000121279 38 1 0.000079572 -0.000099907 0.000102922 39 1 -0.000001441 -0.000063529 -0.000021160 40 1 0.000253350 -0.000000004 -0.000200943 41 1 0.000207077 -0.000351257 0.000364352 42 1 0.000050877 -0.000018451 0.000109484 43 1 -0.000005955 0.000054242 -0.000040063 44 1 0.001336265 0.000389312 -0.000768102 45 1 0.000462836 -0.000603724 0.000012893 46 1 -0.000005632 0.000143035 0.000010502 47 1 -0.000187624 0.000191010 0.000091875 48 1 -0.000043705 0.000059658 -0.000057655 ------------------------------------------------------------------- Cartesian Forces: Max 0.005476202 RMS 0.001177415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005304002 RMS 0.000960119 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 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 65 66 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- -0.00087 0.00000 0.00000 0.00008 0.00202 Eigenvalues --- 0.00486 0.00713 0.00858 0.01025 0.01254 Eigenvalues --- 0.01351 0.01602 0.01742 0.01831 0.01960 Eigenvalues --- 0.02016 0.02049 0.02119 0.02128 0.02143 Eigenvalues --- 0.02160 0.02175 0.02190 0.02199 0.02209 Eigenvalues --- 0.02220 0.02230 0.02238 0.02247 0.02254 Eigenvalues --- 0.02309 0.02434 0.02644 0.02836 0.03245 Eigenvalues --- 0.03583 0.04337 0.04536 0.04927 0.05081 Eigenvalues --- 0.05433 0.05480 0.05595 0.05787 0.05874 Eigenvalues --- 0.06951 0.07549 0.08777 0.09097 0.11899 Eigenvalues --- 0.12740 0.14023 0.15212 0.15608 0.15745 Eigenvalues --- 0.15951 0.15969 0.15996 0.15999 0.16004 Eigenvalues --- 0.16008 0.16014 0.16075 0.16179 0.16629 Eigenvalues --- 0.17449 0.18067 0.19314 0.19389 0.21575 Eigenvalues --- 0.22114 0.22263 0.22864 0.23049 0.23385 Eigenvalues --- 0.23540 0.23753 0.24233 0.24488 0.24972 Eigenvalues --- 0.25010 0.25187 0.25194 0.25767 0.25925 Eigenvalues --- 0.27666 0.29326 0.29522 0.29965 0.30268 Eigenvalues --- 0.31285 0.32157 0.33355 0.34306 0.34404 Eigenvalues --- 0.34488 0.34543 0.34559 0.35063 0.35208 Eigenvalues --- 0.35296 0.35391 0.35439 0.35495 0.35518 Eigenvalues --- 0.35644 0.35959 0.36052 0.36398 0.37033 Eigenvalues --- 0.37780 0.38871 0.39857 0.41062 0.41584 Eigenvalues --- 0.42246 0.43084 0.43492 0.43785 0.45148 Eigenvalues --- 0.45758 0.46204 0.46679 0.46973 0.47164 Eigenvalues --- 0.47960 0.48320 0.48857 0.49692 0.50801 Eigenvalues --- 0.51524 0.53174 0.53718 0.55241 0.57344 Eigenvalues --- 0.61817 0.63140 1.28261 Eigenvalue 2 is 1.29D-07 Eigenvector: D30 D31 D32 D33 D36 1 0.28181 0.27278 0.27205 0.25610 0.24955 D34 D35 D37 D38 D15 1 0.24708 0.24635 0.24053 0.23980 0.21213 Eigenvalue 3 is 3.52D-06 Eigenvector: D65 D67 D63 D16 D14 1 -0.29242 -0.28219 -0.27884 -0.27838 -0.27637 D15 D5 D6 D66 D7 1 -0.27283 0.24341 0.23609 -0.23325 0.23166 Eigenvalue 4 is 7.55D-05 Eigenvector: D10 D12 A84 D2 D1 1 0.23371 0.21858 0.20812 0.20531 0.19243 D8 D3 D24 D9 D27 1 -0.18414 -0.18331 -0.16599 -0.15948 -0.15917 Use linear search instead of GDIIS. Linear search step of 0.067 exceeds DXMaxT= 0.050 but not scaled. RFO step: Lambda=-9.43733294D-04 EMin=-8.74737937D-04 I= 1 Eig= -8.75D-04 Dot1= 2.98D-05 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.98D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -1.21D-06. Quartic linear search produced a step of -0.97076. Iteration 1 RMS(Cart)= 0.06507309 RMS(Int)= 0.00058656 Iteration 2 RMS(Cart)= 0.00118276 RMS(Int)= 0.00003535 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00003535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29362 -0.00008 0.00043 0.00044 0.00087 3.29449 R2 3.23563 0.00037 0.00118 -0.00032 0.00086 3.23648 R3 2.57080 0.00015 0.00100 -0.00025 0.00074 2.57154 R4 2.54551 -0.00023 -0.00013 -0.00006 -0.00019 2.54533 R5 2.66252 -0.00006 -0.00064 0.00092 0.00029 2.66281 R6 1.83656 0.00188 0.00252 -0.00097 0.00156 1.83811 R7 2.56566 0.00166 0.00191 -0.00028 0.00163 2.56729 R8 2.55139 -0.00074 -0.00041 0.00052 0.00010 2.55149 R9 2.73669 -0.00084 -0.00454 0.00010 -0.00444 2.73226 R10 2.50499 0.00030 0.00134 0.00024 0.00158 2.50658 R11 2.57043 -0.00037 -0.00104 -0.00005 -0.00108 2.56935 R12 2.50320 -0.00158 -0.00336 -0.00079 -0.00414 2.49905 R13 2.47076 0.00001 -0.00067 -0.00053 -0.00120 2.46956 R14 2.60617 0.00013 -0.00051 -0.00010 -0.00061 2.60556 R15 2.20516 0.00495 0.00388 0.00014 0.00402 2.20918 R16 2.04269 0.00040 0.00070 -0.00004 0.00066 2.04334 R17 2.04226 0.00084 0.00229 0.00028 0.00257 2.04483 R18 2.93572 0.00014 -0.00404 -0.00099 -0.00503 2.93069 R19 2.06585 -0.00090 -0.00167 -0.00118 -0.00285 2.06300 R20 2.06359 0.00026 0.00131 0.00051 0.00182 2.06541 R21 2.96080 0.00075 -0.00209 -0.00248 -0.00457 2.95623 R22 2.87235 -0.00142 -0.00178 0.00006 -0.00172 2.87063 R23 2.88723 -0.00037 -0.00064 0.00015 -0.00049 2.88674 R24 2.83621 0.00022 -0.00143 -0.00304 -0.00447 2.83173 R25 2.06848 -0.00003 -0.00032 0.00020 -0.00013 2.06835 R26 2.06420 -0.00008 0.00005 -0.00069 -0.00064 2.06356 R27 2.06415 0.00006 0.00002 0.00039 0.00041 2.06455 R28 2.06530 0.00007 0.00028 0.00020 0.00048 2.06578 R29 2.59766 0.00039 0.00126 0.00087 0.00213 2.59979 R30 2.04211 -0.00018 -0.00033 -0.00007 -0.00040 2.04171 R31 2.76709 -0.00019 -0.00063 -0.00039 -0.00102 2.76607 R32 2.69188 -0.00016 -0.00068 -0.00029 -0.00097 2.69091 R33 2.65400 -0.00034 -0.00047 0.00065 0.00018 2.65418 R34 2.65382 -0.00081 -0.00126 -0.00013 -0.00139 2.65243 R35 2.61409 0.00017 0.00025 -0.00008 0.00017 2.61426 R36 2.05158 -0.00009 -0.00014 -0.00004 -0.00018 2.05140 R37 2.65610 -0.00101 -0.00182 -0.00015 -0.00197 2.65412 R38 2.04948 0.00009 0.00031 0.00012 0.00043 2.04992 R39 2.65266 -0.00086 -0.00107 0.00008 -0.00099 2.65167 R40 2.61664 0.00020 0.00033 0.00006 0.00040 2.61703 R41 2.04991 0.00002 0.00012 0.00006 0.00017 2.05009 R42 2.04880 0.00025 0.00072 0.00019 0.00091 2.04971 R43 2.63980 -0.00133 -0.00232 -0.00114 -0.00346 2.63634 R44 2.63632 0.00017 0.00037 0.00160 0.00198 2.63830 R45 2.62054 -0.00032 -0.00019 0.00010 -0.00009 2.62045 R46 2.04541 0.00049 0.00042 0.00049 0.00091 2.04632 R47 2.62302 -0.00091 -0.00192 -0.00068 -0.00259 2.62043 R48 2.62632 0.00071 0.00146 0.00016 0.00162 2.62794 R49 2.04825 -0.00010 -0.00025 -0.00016 -0.00040 2.04785 R50 2.61899 -0.00052 -0.00131 -0.00049 -0.00181 2.61718 R51 2.04841 0.00005 0.00004 0.00010 0.00015 2.04856 A1 1.55867 0.00065 0.00110 -0.00099 0.00006 1.55873 A2 1.85389 0.00089 0.00465 -0.00212 0.00253 1.85642 A3 1.91500 -0.00025 0.00060 0.00031 0.00099 1.91599 A4 2.09959 0.00352 0.02006 0.00051 0.02065 2.12024 A5 2.26084 -0.00321 -0.01792 -0.00386 -0.02163 2.23922 A6 1.77438 0.00013 -0.00045 -0.00160 -0.00205 1.77233 A7 1.77457 0.00165 0.00328 -0.00148 0.00182 1.77639 A8 1.95182 0.00112 0.00285 -0.00139 0.00142 1.95324 A9 2.02658 -0.00129 -0.00194 0.00191 -0.00002 2.02656 A10 2.11445 0.00043 -0.00142 -0.00052 -0.00195 2.11250 A11 2.14215 0.00086 0.00332 -0.00138 0.00193 2.14407 A12 1.93369 -0.00020 -0.00105 0.00067 -0.00039 1.93330 A13 2.13923 -0.00026 -0.00276 -0.00022 -0.00296 2.13627 A14 2.21018 0.00046 0.00376 -0.00043 0.00333 2.21352 A15 1.94773 0.00530 0.02042 0.00431 0.02475 1.97248 A16 1.89540 -0.00255 -0.01678 -0.00053 -0.01733 1.87807 A17 1.87949 -0.00124 0.00422 -0.00261 0.00163 1.88112 A18 1.93803 -0.00110 -0.00844 0.00261 -0.00582 1.93221 A19 1.91514 -0.00172 -0.00551 -0.00257 -0.00806 1.90708 A20 1.88606 0.00120 0.00599 -0.00152 0.00444 1.89050 A21 1.91386 0.00023 0.00530 -0.00167 0.00364 1.91750 A22 1.91054 0.00312 0.01497 -0.00408 0.01086 1.92139 A23 1.87818 -0.00299 -0.01384 -0.00236 -0.01621 1.86197 A24 1.91758 -0.00259 -0.01212 0.00206 -0.01006 1.90752 A25 1.91398 0.00274 0.00848 0.00703 0.01554 1.92952 A26 1.92929 -0.00049 -0.00253 -0.00110 -0.00363 1.92565 A27 1.93113 0.00034 0.00646 0.00157 0.00802 1.93915 A28 1.91441 0.00228 0.00997 -0.00333 0.00664 1.92106 A29 1.88473 -0.00093 -0.00407 -0.00124 -0.00531 1.87942 A30 1.93456 -0.00164 -0.00884 0.00064 -0.00818 1.92638 A31 1.90855 0.00034 -0.00286 0.00080 -0.00205 1.90650 A32 1.88927 -0.00039 -0.00080 0.00153 0.00074 1.89001 A33 1.92569 -0.00005 -0.00080 0.00112 0.00032 1.92601 A34 1.93620 -0.00034 -0.00264 -0.00067 -0.00331 1.93289 A35 1.92954 0.00000 0.00141 -0.00034 0.00107 1.93061 A36 1.89259 0.00023 0.00131 0.00073 0.00204 1.89463 A37 1.88953 0.00006 0.00033 0.00115 0.00148 1.89101 A38 1.88900 0.00010 0.00048 -0.00198 -0.00150 1.88750 A39 1.98866 -0.00094 -0.00184 0.00176 -0.00010 1.98856 A40 2.13846 -0.00062 0.00230 -0.00125 0.00108 2.13953 A41 2.15560 0.00158 -0.00001 -0.00054 -0.00052 2.15508 A42 1.93249 -0.00028 -0.00042 0.00042 -0.00004 1.93244 A43 2.10194 0.00018 0.00045 -0.00033 0.00011 2.10205 A44 2.24876 0.00010 -0.00021 -0.00008 -0.00030 2.24846 A45 1.99252 -0.00050 -0.00112 0.00038 -0.00075 1.99176 A46 2.08914 -0.00013 -0.00131 -0.00063 -0.00193 2.08721 A47 2.20153 0.00063 0.00240 0.00026 0.00268 2.20421 A48 2.11399 0.00057 0.00236 0.00087 0.00323 2.11722 A49 2.09813 -0.00033 -0.00183 -0.00018 -0.00200 2.09614 A50 2.07104 -0.00024 -0.00052 -0.00071 -0.00122 2.06982 A51 2.11160 -0.00011 -0.00026 0.00022 -0.00005 2.11155 A52 2.09537 0.00020 0.00113 0.00051 0.00164 2.09701 A53 2.07616 -0.00009 -0.00085 -0.00074 -0.00159 2.07457 A54 2.09134 0.00034 0.00120 0.00070 0.00190 2.09324 A55 2.10073 -0.00004 0.00026 -0.00029 -0.00004 2.10069 A56 2.09110 -0.00030 -0.00145 -0.00041 -0.00186 2.08924 A57 2.09397 0.00097 0.00217 0.00154 0.00371 2.09769 A58 2.09943 -0.00069 -0.00083 -0.00035 -0.00118 2.09825 A59 2.08978 -0.00028 -0.00133 -0.00120 -0.00253 2.08725 A60 2.09215 0.00019 0.00093 0.00093 0.00186 2.09401 A61 2.08967 -0.00009 -0.00020 -0.00052 -0.00072 2.08895 A62 2.10137 -0.00009 -0.00073 -0.00041 -0.00114 2.10023 A63 2.11046 0.00010 -0.00001 0.00004 0.00003 2.11050 A64 2.07872 0.00014 0.00074 -0.00004 0.00070 2.07942 A65 2.09399 -0.00025 -0.00074 0.00000 -0.00074 2.09325 A66 2.11117 -0.00294 -0.00622 -0.00383 -0.01004 2.10113 A67 2.13031 0.00237 0.00525 0.00324 0.00849 2.13880 A68 2.04122 0.00057 0.00112 0.00036 0.00148 2.04270 A69 2.09293 -0.00001 -0.00052 -0.00048 -0.00100 2.09193 A70 2.08917 -0.00024 -0.00006 0.00019 0.00013 2.08930 A71 2.10105 0.00025 0.00060 0.00024 0.00084 2.10189 A72 2.07023 0.00003 -0.00012 -0.00038 -0.00050 2.06974 A73 2.07497 -0.00006 -0.00024 -0.00031 -0.00055 2.07442 A74 2.13797 0.00003 0.00037 0.00069 0.00105 2.13902 A75 2.06247 0.00003 0.00013 -0.00020 -0.00007 2.06241 A76 2.09999 -0.00006 -0.00013 0.00041 0.00028 2.10027 A77 2.12071 0.00003 0.00001 -0.00022 -0.00021 2.12050 A78 2.08039 -0.00009 -0.00046 0.00012 -0.00035 2.08005 A79 2.12096 0.00000 -0.00023 -0.00033 -0.00056 2.12040 A80 2.08182 0.00008 0.00069 0.00021 0.00090 2.08272 A81 2.07734 0.00083 0.00114 0.00200 0.00314 2.08048 A82 2.05443 -0.00030 -0.00066 -0.00153 -0.00220 2.05223 A83 2.15132 -0.00053 -0.00058 -0.00049 -0.00108 2.15025 A84 3.17426 -0.00304 -0.03735 -0.00256 -0.03990 3.13436 A85 3.13997 0.00013 0.01211 0.00134 0.01345 3.15343 D1 -0.02579 0.00125 0.02414 0.00487 0.02903 0.00325 D2 -3.13572 0.00037 -0.00405 0.00570 0.00164 -3.13408 D3 0.03058 -0.00129 -0.02485 -0.00430 -0.02914 0.00143 D4 -3.11228 -0.00033 -0.00557 -0.00112 -0.00668 -3.11896 D5 1.21179 -0.00093 0.01261 -0.03854 -0.02596 1.18582 D6 -0.89307 0.00016 0.01479 -0.03748 -0.02266 -0.91573 D7 -2.99050 0.00074 0.01761 -0.03241 -0.01480 -3.00530 D8 0.03031 -0.00126 -0.01861 0.00474 -0.01383 0.01648 D9 3.05078 -0.00101 0.00390 -0.01917 -0.01564 3.03514 D10 -0.03087 0.00114 0.01610 -0.00603 0.01008 -0.02079 D11 3.12374 0.00092 0.01929 -0.00803 0.01134 3.13508 D12 -3.03678 0.00022 -0.01201 0.02031 0.00805 -3.02873 D13 0.11783 -0.00001 -0.00882 0.01831 0.00930 0.12713 D14 -1.37523 -0.00034 -0.00532 -0.00262 -0.00792 -1.38315 D15 2.76597 -0.00067 0.00370 -0.00836 -0.00461 2.76136 D16 0.72763 -0.00007 0.00323 -0.00488 -0.00164 0.72600 D17 1.61835 0.00035 0.02399 -0.03142 -0.00747 1.61088 D18 -0.52364 0.00002 0.03301 -0.03716 -0.00416 -0.52780 D19 -2.56197 0.00062 0.03254 -0.03368 -0.00119 -2.56316 D20 -0.02159 0.00106 0.01616 -0.00222 0.01389 -0.00770 D21 3.12434 0.00027 0.00257 -0.00415 -0.00158 3.12276 D22 0.00415 -0.00041 -0.00710 -0.00118 -0.00823 -0.00408 D23 3.14133 0.00039 0.00676 0.00078 0.00754 -3.13432 D24 0.01609 -0.00044 -0.00565 0.00424 -0.00145 0.01465 D25 -3.13917 -0.00021 -0.00908 0.00635 -0.00283 3.14119 D26 0.01327 -0.00083 -0.01622 -0.00402 -0.02026 -0.00699 D27 3.12285 0.00002 0.01229 -0.00487 0.00745 3.13029 D28 0.01119 -0.00022 -0.00362 0.00062 -0.00300 0.00820 D29 -3.13378 -0.00017 -0.00868 0.00540 -0.00328 -3.13706 D30 1.17924 -0.00103 -0.00401 0.00643 0.00241 1.18165 D31 -3.00337 0.00135 0.01015 0.00163 0.01177 -2.99160 D32 -0.87951 0.00085 0.00464 0.00611 0.01072 -0.86878 D33 -2.98653 -0.00139 -0.01739 0.01055 -0.00682 -2.99336 D34 -0.88596 0.00099 -0.00323 0.00575 0.00253 -0.88343 D35 1.23791 0.00049 -0.00875 0.01024 0.00148 1.23939 D36 -0.90262 -0.00170 -0.01872 0.00864 -0.01007 -0.91269 D37 1.19796 0.00067 -0.00456 0.00384 -0.00071 1.19724 D38 -2.96136 0.00017 -0.01008 0.00833 -0.00176 -2.96312 D39 -0.99001 0.00113 -0.00536 0.01512 0.00978 -0.98023 D40 1.14960 0.00083 -0.00535 0.01472 0.00938 1.15898 D41 -3.07822 0.00109 -0.00313 0.01398 0.01087 -3.06735 D42 -3.09260 0.00049 -0.01364 0.01846 0.00481 -3.08779 D43 -0.95299 0.00020 -0.01364 0.01806 0.00441 -0.94858 D44 1.10237 0.00046 -0.01141 0.01733 0.00590 1.10827 D45 1.07589 -0.00092 -0.01469 0.00904 -0.00565 1.07024 D46 -3.06769 -0.00122 -0.01468 0.00864 -0.00605 -3.07374 D47 -1.01233 -0.00095 -0.01246 0.00791 -0.00455 -1.01688 D48 0.00236 0.00036 0.00266 0.00680 0.00950 0.01186 D49 -3.10483 0.00022 -0.00314 0.01503 0.01192 -3.09290 D50 2.08319 0.00043 0.00562 0.00737 0.01296 2.09615 D51 -1.02400 0.00029 -0.00018 0.01560 0.01539 -1.00862 D52 -2.08317 -0.00132 -0.00561 0.01383 0.00821 -2.07495 D53 1.09283 -0.00145 -0.01141 0.02206 0.01064 1.10347 D54 1.02062 0.00092 0.00636 -0.01365 -0.00729 1.01333 D55 3.11838 0.00096 0.00576 -0.01245 -0.00669 3.11169 D56 -1.06901 0.00087 0.00555 -0.01559 -0.01004 -1.07905 D57 -1.10720 -0.00109 -0.00466 -0.01094 -0.01560 -1.12280 D58 0.99056 -0.00105 -0.00526 -0.00973 -0.01500 0.97556 D59 3.08635 -0.00114 -0.00546 -0.01287 -0.01834 3.06801 D60 3.09446 0.00019 0.00348 -0.01372 -0.01024 3.08422 D61 -1.09097 0.00023 0.00288 -0.01252 -0.00964 -1.10061 D62 1.00483 0.00014 0.00268 -0.01566 -0.01298 0.99185 D63 2.23679 0.00001 0.00547 -0.00990 -0.00444 2.23235 D64 -0.87010 -0.00091 -0.02544 -0.00904 -0.03447 -0.90457 D65 -1.90882 0.00089 0.01446 -0.00976 0.00470 -1.90412 D66 1.26748 -0.00003 -0.01645 -0.00889 -0.02533 1.24215 D67 0.18426 0.00008 0.00523 -0.00743 -0.00221 0.18205 D68 -2.92263 -0.00084 -0.02568 -0.00657 -0.03224 -2.95487 D69 -0.03042 0.00116 0.02171 0.00305 0.02476 -0.00566 D70 3.11482 0.00111 0.02718 -0.00210 0.02508 3.13990 D71 3.11257 0.00009 0.00037 -0.00047 -0.00010 3.11247 D72 -0.02538 0.00005 0.00584 -0.00562 0.00022 -0.02516 D73 3.01386 -0.00002 -0.00311 0.00490 0.00179 3.01565 D74 -0.12179 -0.00013 -0.00992 0.00761 -0.00231 -0.12410 D75 -0.13156 0.00003 -0.00886 0.01031 0.00146 -0.13010 D76 3.01598 -0.00009 -0.01567 0.01302 -0.00265 3.01333 D77 -3.13429 -0.00023 -0.01194 0.00435 -0.00758 3.14131 D78 -0.00488 -0.00017 -0.01093 0.00378 -0.00715 -0.01203 D79 0.00144 -0.00012 -0.00523 0.00169 -0.00354 -0.00210 D80 3.13085 -0.00006 -0.00422 0.00112 -0.00311 3.12775 D81 3.13245 0.00024 0.01242 -0.00484 0.00758 3.14003 D82 -0.01231 0.00014 0.00916 -0.00407 0.00509 -0.00722 D83 -0.00334 0.00012 0.00578 -0.00221 0.00357 0.00023 D84 3.13508 0.00003 0.00251 -0.00143 0.00108 3.13616 D85 0.00167 0.00003 0.00095 0.00010 0.00105 0.00272 D86 3.13649 0.00008 0.00261 -0.00049 0.00211 3.13860 D87 -3.12787 -0.00003 -0.00006 0.00065 0.00060 -3.12727 D88 0.00695 0.00002 0.00160 0.00006 0.00166 0.00861 D89 3.13626 0.00006 0.00361 -0.00148 0.00214 3.13839 D90 -0.00295 0.00005 0.00289 -0.00140 0.00149 -0.00147 D91 0.00141 0.00002 0.00196 -0.00089 0.00107 0.00247 D92 -3.13781 0.00001 0.00123 -0.00081 0.00042 -3.13739 D93 -3.13812 -0.00006 -0.00308 0.00096 -0.00211 -3.14023 D94 0.00325 -0.00000 -0.00119 0.00006 -0.00113 0.00211 D95 0.00109 -0.00005 -0.00235 0.00089 -0.00146 -0.00037 D96 -3.14073 0.00001 -0.00046 -0.00002 -0.00048 -3.14121 D97 0.00208 -0.00004 -0.00204 0.00093 -0.00110 0.00098 D98 -3.13631 0.00006 0.00125 0.00015 0.00140 -3.13491 D99 -3.13928 -0.00010 -0.00394 0.00185 -0.00209 -3.14137 D100 0.00552 -0.00000 -0.00065 0.00107 0.00042 0.00594 D101 -3.11701 0.00000 -0.00240 0.00765 0.00523 -3.11178 D102 0.01634 0.00001 0.00019 0.00163 0.00180 0.01814 D103 -0.00812 0.00017 0.00319 -0.00011 0.00308 -0.00504 D104 3.12522 0.00018 0.00578 -0.00614 -0.00035 3.12487 D105 -0.00635 0.00014 0.00591 -0.00624 -0.00034 -0.00669 D106 3.12017 -0.00015 -0.00092 -0.00793 -0.00888 3.11129 D107 -3.11484 0.00008 0.00045 0.00176 0.00223 -3.11262 D108 0.01168 -0.00021 -0.00638 0.00007 -0.00631 0.00537 D109 3.13536 0.00016 0.00638 -0.00148 0.00490 3.14026 D110 -0.00076 -0.00002 0.00181 0.00027 0.00208 0.00132 D111 0.00207 0.00015 0.00377 0.00459 0.00836 0.01043 D112 -3.13405 -0.00003 -0.00080 0.00634 0.00554 -3.12851 D113 -3.12945 -0.00028 -0.00843 0.00138 -0.00706 -3.13651 D114 0.00642 -0.00019 -0.00634 0.00094 -0.00540 0.00101 D115 0.00665 -0.00010 -0.00385 -0.00038 -0.00423 0.00242 D116 -3.14066 -0.00001 -0.00176 -0.00082 -0.00258 3.13995 D117 -0.00331 0.00007 0.00077 0.00034 0.00111 -0.00220 D118 3.13371 0.00002 0.00061 -0.00023 0.00038 3.13409 D119 -3.13911 -0.00003 -0.00134 0.00077 -0.00056 -3.13968 D120 -0.00209 -0.00007 -0.00150 0.00020 -0.00130 -0.00338 D121 3.12071 -0.00018 -0.00229 -0.00182 -0.00411 3.11660 D122 -0.00599 0.00009 0.00444 -0.00018 0.00425 -0.00174 D123 -0.01642 -0.00014 -0.00212 -0.00127 -0.00339 -0.01981 D124 3.14006 0.00014 0.00460 0.00038 0.00497 -3.13815 Item Value Threshold Converged? Maximum Force 0.005304 0.000002 NO RMS Force 0.000960 0.000001 NO Maximum Displacement 0.378257 0.000006 NO RMS Displacement 0.065145 0.000004 NO Predicted change in Energy=-6.337821D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.876045 8.161149 6.740816 2 9 0 -1.840696 10.927820 2.969705 3 9 0 2.390508 9.371014 -0.052297 4 8 0 1.173095 8.337438 4.453509 5 7 0 1.081496 11.277479 4.973680 6 7 0 2.347152 11.042309 5.407813 7 7 0 2.265406 12.928465 4.130576 8 7 0 -0.470506 7.289883 6.516894 9 7 0 3.549701 3.961509 12.085578 10 6 0 3.004418 12.064487 4.876252 11 6 0 1.060334 12.389334 4.207953 12 6 0 0.015024 10.329365 5.206471 13 6 0 0.037145 9.136542 4.215595 14 6 0 -1.264442 8.288261 4.398743 15 6 0 -1.250683 7.057428 3.494084 16 6 0 -1.414645 7.880072 5.832718 17 6 0 -2.140355 7.439154 8.108563 18 6 0 -0.858571 7.034675 7.815113 19 6 0 2.805224 4.491184 11.356280 20 6 0 0.075355 6.381206 8.733423 21 6 0 -0.222856 6.238492 10.098492 22 6 0 0.664649 5.619402 10.960395 23 6 0 1.885993 5.125882 10.473182 24 6 0 2.195439 5.264051 9.111518 25 6 0 1.298450 5.883616 8.257455 26 6 0 0.145911 9.634031 2.784423 27 6 0 1.227856 9.259317 1.987385 28 6 0 1.334698 9.748227 0.694156 29 6 0 0.399531 10.611069 0.142953 30 6 0 -0.681564 10.996079 0.928381 31 6 0 -0.786178 10.506691 2.219756 32 1 0 4.064551 12.194081 5.045115 33 1 0 0.152940 12.760999 3.750364 34 1 0 1.038123 7.920905 5.322074 35 1 0 -2.115211 8.922817 4.131321 36 1 0 -2.688463 7.334999 9.033795 37 1 0 -1.155887 6.625499 10.496119 38 1 0 0.425239 5.517085 12.013456 39 1 0 3.138228 4.883109 8.733426 40 1 0 1.535648 5.984495 7.203867 41 1 0 1.984924 8.596424 2.387405 42 1 0 0.519426 10.972521 -0.871605 43 1 0 -1.440498 11.673696 0.554182 44 1 0 -0.929912 10.871615 5.136780 45 1 0 0.120347 9.952490 6.226986 46 1 0 -0.375412 6.439917 3.706260 47 1 0 -2.147912 6.453526 3.648593 48 1 0 -1.216336 7.353196 2.442253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.790375 0.000000 3 F 8.680250 5.427636 0.000000 4 O 4.653858 4.242015 4.780445 0.000000 5 N 5.338204 3.560532 5.532500 2.987107 0.000000 6 N 6.112265 4.847221 5.710333 3.099263 1.358551 7 N 7.481657 4.712779 5.492498 4.730217 2.199596 8 N 2.568242 5.262562 7.461286 2.838372 4.548752 9 N 9.353805 12.676159 13.339209 9.112930 10.497359 10 C 7.300171 5.329359 5.649980 4.174128 2.080025 11 C 6.307775 3.476386 5.387890 4.060896 1.350188 12 C 3.926024 2.967317 5.849444 2.424016 1.445847 13 C 3.976784 2.878751 4.879364 1.409096 2.499795 14 C 2.845827 3.056385 5.860270 2.438648 3.843098 15 C 3.794901 3.950067 5.584602 2.904071 5.043520 16 C 1.743370 4.203229 7.164879 2.967794 4.302446 17 C 1.712673 6.218396 9.532074 5.014508 5.911054 18 C 2.548188 6.292783 8.826728 4.138265 5.462507 19 C 8.188282 11.547705 12.415327 8.068814 9.474313 20 C 3.981136 7.587054 9.564923 4.832136 6.254716 21 C 4.691483 8.684861 10.939876 6.182240 7.304549 22 C 6.066452 9.914998 11.761487 7.070064 8.247930 23 C 6.769077 10.190822 11.360518 6.859940 8.290590 24 C 6.303441 9.278499 10.043938 5.673442 7.384030 25 C 4.991369 7.953523 9.077803 4.528461 6.318544 26 C 5.191787 2.377988 3.626896 2.349917 2.892938 27 C 6.375193 3.628342 2.350434 2.633368 3.607264 28 C 7.537326 4.080771 1.346928 4.018604 4.551598 29 C 7.762945 3.620701 2.353688 4.934439 4.923931 30 C 6.829128 2.348457 3.611121 4.789015 4.421766 31 C 5.505370 1.360802 4.067348 3.678867 3.415614 32 H 8.204378 6.386133 6.062651 4.856358 3.121519 33 H 6.267071 2.818609 5.564076 4.593802 2.135311 34 H 4.170283 4.781504 5.728492 0.972688 3.374885 35 H 2.822849 2.333398 6.164823 3.355508 4.058687 36 H 2.444475 7.099314 10.606524 6.074169 6.800020 37 H 4.406751 8.696311 11.462279 6.698360 7.559373 38 H 6.759458 10.779608 12.817856 8.103486 9.119828 39 H 7.133549 9.723615 9.893902 5.840533 7.697649 40 H 4.941182 7.332414 8.053025 3.637617 5.761568 41 H 6.539929 4.517727 2.591647 2.234933 3.833152 42 H 8.796704 4.508640 2.595580 5.977272 5.880159 43 H 7.257632 2.559539 4.510739 5.759013 5.103861 44 H 3.702296 2.351362 6.340623 3.363264 2.058419 45 H 3.528639 3.925155 6.702323 2.619521 2.061596 46 H 4.292358 4.778163 5.510752 2.560633 5.208737 47 H 3.606660 4.535921 6.542597 3.902064 5.954448 48 H 4.678149 3.666875 4.827390 3.274640 5.204628 6 7 8 9 10 6 N 0.000000 7 N 2.279386 0.000000 8 N 4.821822 6.706217 0.000000 9 N 9.806957 12.055612 7.632194 0.000000 10 C 1.326425 1.359643 6.128919 10.859557 0.000000 11 C 2.215861 1.322440 5.803368 11.801787 2.081253 12 C 2.446968 3.602373 3.345355 10.018266 3.472199 13 C 3.223270 4.398984 2.993967 10.052644 4.220668 14 C 4.652593 5.836372 2.472582 10.049090 5.719358 15 C 5.699655 6.872924 3.130510 10.317081 6.714679 16 C 4.932687 6.475055 1.306835 8.893713 6.160541 17 C 6.357240 8.085026 2.311728 7.764496 7.636114 18 C 5.668588 7.620486 1.378802 6.863970 6.989893 19 C 8.860662 11.121597 6.479412 1.169050 9.969221 20 C 6.160083 8.297537 2.456961 5.400274 7.467051 21 C 7.189164 9.303936 3.740935 4.833772 8.463411 22 C 7.941657 10.130709 4.880961 3.512574 9.166812 23 C 7.802227 10.062450 5.088045 2.592973 8.984472 24 C 6.865036 9.141003 4.235957 3.517908 8.052196 25 C 5.986013 8.221681 2.852428 4.839127 7.248864 26 C 3.702822 4.142184 4.450432 11.413798 4.295804 27 C 4.016368 4.374063 5.222983 11.637493 4.401216 28 C 4.991821 4.773795 6.573165 12.967531 5.063887 29 C 5.630093 4.975233 7.239777 14.027349 5.594816 30 C 5.407455 4.761597 6.709092 13.851781 5.505783 31 C 4.502039 4.339169 5.377071 12.608477 4.883883 32 H 2.099425 2.147702 6.839886 10.844743 1.081291 33 H 3.242777 2.152933 6.162425 12.587486 3.143832 34 H 3.385864 5.291649 2.025277 8.229814 4.608074 35 H 5.102388 5.935910 3.326032 10.953356 6.052736 36 H 7.228369 8.936959 3.355019 7.720654 8.488941 37 H 7.594100 9.589200 4.092112 5.636114 8.858534 38 H 8.823626 10.975180 5.844430 3.491029 10.022990 39 H 7.044235 9.309984 4.871195 3.500798 8.152784 40 H 5.428245 7.628656 2.490106 5.655085 6.673933 41 H 3.903387 4.678023 4.978842 10.862114 4.388757 42 H 6.540378 5.647653 8.314548 15.040793 6.356527 43 H 6.188915 5.300826 7.464090 14.742897 6.212107 44 H 3.292680 3.931048 3.865821 10.775077 4.119438 45 H 2.611018 4.225239 2.742741 9.054028 3.821371 46 H 5.611564 7.018206 2.937882 9.579248 6.665427 47 H 6.660134 7.850766 3.426417 10.481205 7.715992 48 H 5.924741 6.786501 4.142822 11.278846 6.777564 11 12 13 14 15 11 C 0.000000 12 C 2.516582 0.000000 13 C 3.409932 1.550855 0.000000 14 C 4.718027 2.540780 1.564369 0.000000 15 C 5.854882 3.903826 2.549862 1.527596 0.000000 16 C 5.394333 2.904337 2.510278 1.498488 2.484519 17 C 7.068483 4.628296 4.772613 3.905250 4.714939 18 C 6.735441 4.292221 4.263411 3.661666 4.338843 19 C 10.794628 8.926910 8.957175 8.909955 9.211412 20 C 7.586017 5.294430 5.291890 4.921521 5.446680 21 C 8.612659 6.381513 6.563138 6.146024 6.733891 22 C 9.569954 7.464142 7.632585 7.341627 7.841059 23 C 9.627696 7.636426 7.659048 7.538216 7.891603 24 C 8.723708 6.757294 6.604883 6.582316 6.829899 25 C 7.666781 5.542596 5.339386 5.219233 5.528618 26 C 3.233312 2.523279 1.519072 2.531051 3.015457 27 C 3.841353 3.602565 2.529384 3.601269 3.641650 28 C 4.404259 4.737114 3.802412 4.755102 4.665211 29 C 4.485879 5.085903 4.346489 5.126010 5.155740 30 C 3.966228 4.385407 3.844502 4.440206 4.734945 31 C 3.302557 3.097391 2.557057 3.146132 3.706359 32 H 3.124785 4.461151 5.124125 6.638629 7.552657 33 H 1.082075 2.837624 3.656028 4.736533 5.879334 34 H 4.605282 2.619308 1.924584 2.507847 3.053813 35 H 4.701776 2.769878 2.164582 1.094524 2.152477 36 H 7.930229 5.560888 5.821472 4.941685 5.729978 37 H 8.813311 6.562776 6.868306 6.320962 7.015984 38 H 10.419070 8.346338 8.605679 8.277578 8.818223 39 H 9.007828 7.201078 6.936800 7.054647 7.172231 40 H 7.086847 5.017947 4.594636 4.584384 4.762071 41 H 4.307602 3.851068 2.725408 3.833904 3.749987 42 H 5.301118 6.132787 5.429827 6.177701 6.125396 43 H 4.485124 5.056635 4.693242 5.125701 5.476220 44 H 2.669695 1.091694 2.189579 2.707457 4.165257 45 H 3.301254 1.092968 2.172184 2.833685 4.210684 46 H 6.140735 4.186989 2.775141 2.164782 1.091988 47 H 6.770491 4.703978 3.506357 2.170138 1.092515 48 H 5.802035 4.244377 2.810032 2.168989 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.429102 0.000000 18 C 2.225714 1.375750 0.000000 19 C 7.733149 6.610366 5.694963 0.000000 20 C 3.588981 2.533590 1.463739 4.231282 0.000000 21 C 4.723555 3.013007 2.500373 3.715425 1.404533 22 C 5.977220 4.394598 3.770411 2.451869 2.426318 23 C 6.325636 5.210962 4.271001 1.423969 2.807313 24 C 5.534149 4.953394 3.760686 2.451146 2.426056 25 C 4.150430 3.777201 2.484622 3.716443 1.403603 26 C 3.847572 6.196045 5.750955 10.343962 6.780593 27 C 4.865358 7.219879 6.577584 10.630116 7.424338 28 C 6.119944 8.507717 7.929806 11.978307 8.806394 29 C 6.566810 8.942204 8.557771 12.999194 9.580866 30 C 5.856571 8.144618 7.946768 12.775462 9.098827 31 C 4.510830 6.776550 6.585450 11.513494 7.758203 32 H 7.018018 8.396124 7.650457 10.037496 7.956558 33 H 5.533260 7.250871 7.094796 11.544453 8.095595 34 H 2.505692 4.254330 3.255471 7.162211 3.864569 35 H 2.114914 4.245038 4.326031 9.800514 5.695411 36 H 3.488067 1.080427 2.218982 6.607708 2.939155 37 H 4.836136 2.707699 2.728299 4.581002 2.163963 38 H 6.868071 5.052208 4.645141 2.673702 3.409948 39 H 6.174507 5.898073 4.631084 2.672800 3.409617 40 H 3.765301 4.055553 2.684918 4.591767 2.151598 41 H 4.892893 7.147646 6.323332 9.897808 6.987530 42 H 7.632287 10.010121 9.636626 14.026894 10.655230 43 H 6.500399 8.688488 8.635987 13.649174 9.859424 44 H 3.109441 4.698772 4.679814 9.661434 5.840391 45 H 2.608939 3.868845 3.463246 7.958899 4.363292 46 H 2.770537 4.847038 4.179695 8.510982 5.047673 47 H 2.709819 4.567587 4.400002 9.369780 5.550103 48 H 3.436885 5.741801 5.394171 10.189403 6.495541 21 22 23 24 25 21 C 0.000000 22 C 1.383407 0.000000 23 C 2.413615 1.404501 0.000000 24 C 2.787797 2.426508 1.403202 0.000000 25 C 2.414484 2.788799 2.414293 1.384874 0.000000 26 C 8.072254 9.123205 9.081206 7.957979 6.734095 27 C 8.776104 9.699541 9.461880 8.225062 7.121384 28 C 10.158039 11.085659 10.830482 9.576048 8.493528 29 C 10.891260 11.916546 11.790270 10.594859 9.434087 30 C 10.340986 11.461337 11.495859 10.396972 9.152762 31 C 8.978270 10.118758 10.208459 9.158149 7.884941 32 H 8.909968 9.475035 9.174392 8.249517 7.602132 33 H 9.109504 10.161142 10.319630 9.440234 8.302076 34 H 5.218693 6.101399 5.921566 4.770549 3.582566 35 H 6.811295 8.079383 8.405091 7.534630 6.157500 36 H 2.900883 4.230652 5.279932 5.305409 4.313315 37 H 1.085554 2.131228 3.391521 3.873248 3.403789 38 H 2.146518 1.084769 2.158539 3.408648 3.873550 39 H 3.872643 3.408830 2.157263 1.084860 2.147637 40 H 3.396426 3.873427 3.398290 2.143244 1.084659 41 H 8.360323 9.170711 8.799672 7.507511 6.502926 42 H 11.971008 12.987424 12.835687 11.621462 10.480628 43 H 11.050699 12.221922 12.342040 11.292988 10.018347 44 H 6.825273 8.002678 8.331863 7.550572 6.291609 45 H 5.375884 6.440270 6.666620 5.882856 4.697495 46 H 6.397225 7.374107 7.254783 6.099898 4.881051 47 H 6.734484 7.878370 8.038037 7.079767 5.783063 48 H 7.800486 8.893981 8.892761 7.777136 6.503875 26 27 28 29 30 26 C 0.000000 27 C 1.395093 0.000000 28 C 2.407379 1.386683 0.000000 29 C 2.827771 2.432135 1.386671 0.000000 30 C 2.446381 2.789931 2.382711 1.390646 0.000000 31 C 1.396128 2.380392 2.720448 2.393723 1.384953 32 H 5.198108 5.099941 5.689037 6.322143 6.395961 33 H 3.272770 4.065134 4.451265 4.206711 3.431462 34 H 3.189125 3.598263 4.984445 5.870951 5.631923 35 H 2.726285 3.985697 4.939360 5.008113 4.075853 36 H 7.236979 8.288090 9.568650 9.965711 9.117504 37 H 8.379510 9.220508 10.584560 11.202327 10.529414 38 H 10.109517 10.731756 12.118425 12.917359 12.414640 39 H 8.180211 8.264973 9.568278 10.682050 10.624403 40 H 5.897625 6.166918 7.522128 8.517773 8.331491 41 H 2.148539 1.082865 2.148613 3.407320 3.872629 42 H 3.911215 3.407457 2.148295 1.083674 2.163997 43 H 3.413341 3.873423 3.380642 2.164254 1.084053 44 H 2.867506 4.144170 5.111494 5.174322 4.217557 45 H 3.457356 4.436358 5.668208 6.125938 5.459611 46 H 3.365104 3.670696 4.789797 5.540415 5.344993 47 H 4.015473 4.693387 5.631370 6.005343 5.494044 48 H 2.678620 3.132774 3.911495 4.302504 3.981003 31 32 33 34 35 31 C 0.000000 32 H 5.861699 0.000000 33 H 2.882119 4.159144 0.000000 34 H 4.431561 5.243663 5.165301 0.000000 35 H 2.815859 7.051641 4.474514 3.516424 0.000000 36 H 7.753028 9.226236 8.088862 5.292220 5.184982 37 H 9.148689 9.379526 9.212089 5.767364 6.834371 38 H 11.058040 10.314293 10.992139 7.136426 8.954382 39 H 9.457987 8.240875 9.787952 5.027521 8.068286 40 H 7.119164 7.043758 7.730432 2.745608 5.603843 41 H 3.369901 4.932688 4.749475 3.156745 4.467536 42 H 3.387936 7.004834 4.969463 6.924093 6.014305 43 H 2.136392 7.123541 3.733209 6.554372 4.562729 44 H 2.943273 5.167396 2.581567 3.551645 2.492728 45 H 4.145698 4.688101 3.744655 2.405933 3.232608 46 H 4.349376 7.390278 6.343278 2.608115 3.061433 47 H 4.508219 8.573153 6.714797 3.886458 2.516246 48 H 3.190465 7.622128 5.729782 3.701115 2.474801 36 37 38 39 40 36 H 0.000000 37 H 2.233958 0.000000 38 H 4.677428 2.455780 0.000000 39 H 6.328690 4.958068 4.303584 0.000000 40 H 4.797459 4.300485 4.958188 2.474037 0.000000 41 H 8.222300 8.916303 10.226231 7.442499 5.497484 42 H 11.029010 12.285292 13.992692 11.670290 9.546013 43 H 9.606536 11.153806 13.141529 11.574836 9.243526 44 H 5.548592 6.841277 8.820209 8.083800 5.851135 45 H 4.755928 5.560857 7.297192 6.410029 4.324622 46 H 5.876564 6.837087 8.396557 6.327852 4.011586 47 H 5.483574 6.921148 8.801645 7.501001 5.140874 48 H 6.753955 8.086900 9.883016 8.040051 5.667427 41 42 43 44 45 41 H 0.000000 42 H 4.291231 0.000000 43 H 4.956191 2.523057 0.000000 44 H 4.607800 6.181541 4.680196 0.000000 45 H 4.478609 7.182598 6.130211 1.770984 0.000000 46 H 3.458480 6.504004 6.201810 4.689755 4.351781 47 H 4.823167 6.925907 6.109500 4.818478 4.902637 48 H 3.434631 5.205193 4.720358 4.440922 4.781972 46 47 48 46 H 0.000000 47 H 1.773490 0.000000 48 H 1.771707 1.769886 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2418868 0.0698784 0.0647434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.2671599895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.001886 -0.001126 0.004225 Rot= 1.000000 0.000158 -0.000044 -0.000022 Ang= 0.02 deg. B after Tr= -0.047417 0.012986 -0.018422 Rot= 0.999999 -0.000488 -0.000229 0.001313 Ang= -0.16 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 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2409 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2235 205. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28493882 A.U. after 10 cycles NFock= 10 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 0.000342437 0.000016644 0.000107182 2 9 0.000271281 -0.000241715 0.000620381 3 9 0.000053311 -0.000074659 -0.000077163 4 8 0.000708686 0.000747532 0.000580275 5 7 -0.000750968 -0.001263914 -0.001558308 6 7 -0.000251113 0.000919998 -0.000103728 7 7 -0.000193353 -0.001154707 0.000120212 8 7 -0.000070886 0.000526020 0.000348868 9 7 0.000399160 0.000301911 -0.000079787 10 6 0.001388860 0.000423570 0.000289915 11 6 -0.000399504 0.000458070 0.000198285 12 6 -0.000044322 0.000305204 0.000277623 13 6 0.000141952 -0.000660493 -0.000746116 14 6 -0.000097978 0.000707970 -0.000067940 15 6 -0.000500919 0.000189454 -0.000359951 16 6 -0.000562979 -0.000601507 0.000069267 17 6 0.000121080 -0.000497236 0.000068021 18 6 -0.000242634 0.000121930 0.000298936 19 6 -0.000813031 -0.000631625 0.000308878 20 6 0.000092796 -0.000129675 0.000326878 21 6 0.000049835 0.000073116 -0.000340725 22 6 0.000181937 -0.000086974 0.000247794 23 6 0.000143595 0.000442980 -0.000582968 24 6 0.000150348 -0.000036890 0.000110942 25 6 -0.000172716 0.000000576 -0.000012953 26 6 -0.000151667 0.001247340 0.000465227 27 6 0.000573685 0.000277334 -0.000473272 28 6 0.000100463 -0.000024039 -0.000105374 29 6 0.000032095 -0.000113504 -0.000069562 30 6 -0.000001346 -0.000053610 -0.000087122 31 6 0.000063175 -0.000797822 -0.000035139 32 1 0.000141486 -0.000044461 0.000015721 33 1 -0.000080542 0.000080638 0.000406504 34 1 -0.000092119 -0.000776759 0.000101504 35 1 -0.000227217 0.000159311 -0.000013159 36 1 0.000035296 0.000051773 0.000071122 37 1 -0.000029453 0.000015317 -0.000042537 38 1 -0.000025468 0.000030745 -0.000013749 39 1 -0.000011418 -0.000008476 -0.000045388 40 1 0.000040592 0.000027449 0.000089922 41 1 -0.000255675 0.000114795 -0.000329979 42 1 0.000037776 0.000013529 -0.000040123 43 1 0.000022578 0.000001949 0.000042988 44 1 -0.000436927 -0.000024803 -0.000039175 45 1 -0.000023440 -0.000036901 -0.000170741 46 1 0.000123950 -0.000058824 0.000114116 47 1 0.000092563 0.000091639 0.000068083 48 1 0.000126735 -0.000028201 0.000046316 ------------------------------------------------------------------- Cartesian Forces: Max 0.001558308 RMS 0.000391892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001743992 RMS 0.000313125 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 Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 67 65 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 ITU= 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.05210 0.00000 0.00000 0.00008 0.00233 Eigenvalues --- 0.00470 0.00719 0.00839 0.00974 0.01076 Eigenvalues --- 0.01311 0.01525 0.01644 0.01817 0.01950 Eigenvalues --- 0.02023 0.02052 0.02119 0.02128 0.02140 Eigenvalues --- 0.02161 0.02176 0.02188 0.02198 0.02210 Eigenvalues --- 0.02219 0.02230 0.02236 0.02245 0.02254 Eigenvalues --- 0.02279 0.02398 0.02441 0.02720 0.02877 Eigenvalues --- 0.03741 0.04273 0.04552 0.04943 0.05174 Eigenvalues --- 0.05352 0.05446 0.05515 0.05614 0.05794 Eigenvalues --- 0.06088 0.07761 0.08494 0.09163 0.11945 Eigenvalues --- 0.12787 0.14029 0.14856 0.15696 0.15842 Eigenvalues --- 0.15946 0.15963 0.15998 0.15999 0.16004 Eigenvalues --- 0.16006 0.16013 0.16117 0.16291 0.16722 Eigenvalues --- 0.17379 0.17578 0.18794 0.19535 0.21556 Eigenvalues --- 0.21885 0.22114 0.22732 0.22861 0.23295 Eigenvalues --- 0.23414 0.23602 0.24148 0.24560 0.24958 Eigenvalues --- 0.25005 0.25147 0.25200 0.25682 0.25931 Eigenvalues --- 0.27212 0.28740 0.29306 0.29890 0.30200 Eigenvalues --- 0.30939 0.33123 0.33472 0.34354 0.34399 Eigenvalues --- 0.34504 0.34531 0.34666 0.35156 0.35204 Eigenvalues --- 0.35294 0.35392 0.35451 0.35494 0.35516 Eigenvalues --- 0.35671 0.35932 0.36009 0.36675 0.37377 Eigenvalues --- 0.38306 0.38582 0.39477 0.41081 0.41549 Eigenvalues --- 0.42281 0.42940 0.43598 0.44184 0.45286 Eigenvalues --- 0.45725 0.46670 0.46725 0.46964 0.47178 Eigenvalues --- 0.47976 0.48427 0.49205 0.49671 0.50661 Eigenvalues --- 0.51992 0.52604 0.53745 0.55474 0.57468 Eigenvalues --- 0.61667 0.63220 1.26442 RFO step: Lambda=-5.21096454D-02 EMin=-5.20982273D-02 I= 1 Eig= -5.21D-02 Dot1= 9.64D-05 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.64D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 2.10D-05. Quartic linear search produced a step of -0.83660. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.03113483 RMS(Int)= 0.00031965 Iteration 2 RMS(Cart)= 0.00049788 RMS(Int)= 0.00002339 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00002339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29449 -0.00004 -0.00035 -0.00120 -0.00154 3.29295 R2 3.23648 0.00006 0.00030 0.00107 0.00135 3.23784 R3 2.57154 0.00006 0.00024 0.00180 0.00204 2.57358 R4 2.54533 0.00011 0.00005 -0.00499 -0.00495 2.54038 R5 2.66281 0.00063 -0.00079 0.00164 0.00085 2.66365 R6 1.83811 0.00044 0.00087 0.00492 0.00579 1.84391 R7 2.56729 0.00051 0.00029 -0.00282 -0.00254 2.56475 R8 2.55149 -0.00030 -0.00043 0.00199 0.00153 2.55302 R9 2.73226 -0.00038 -0.00020 -0.00837 -0.00857 2.72368 R10 2.50658 0.00000 -0.00017 0.00210 0.00194 2.50852 R11 2.56935 -0.00010 0.00001 -0.00348 -0.00345 2.56590 R12 2.49905 0.00029 0.00057 -0.01321 -0.01264 2.48641 R13 2.46956 0.00019 0.00043 -0.00024 0.00020 2.46976 R14 2.60556 0.00030 0.00007 0.00055 0.00062 2.60618 R15 2.20918 0.00007 -0.00002 0.00413 0.00411 2.21330 R16 2.04334 0.00014 0.00005 0.00096 0.00101 2.04436 R17 2.04483 -0.00008 -0.00017 0.00099 0.00082 2.04564 R18 2.93069 -0.00061 0.00072 -0.00369 -0.00296 2.92773 R19 2.06300 0.00037 0.00094 -0.00434 -0.00339 2.05961 R20 2.06541 -0.00015 -0.00039 0.00075 0.00036 2.06577 R21 2.95623 0.00045 0.00202 -0.00347 -0.00144 2.95479 R22 2.87063 0.00025 -0.00009 0.00436 0.00426 2.87489 R23 2.88674 -0.00008 -0.00014 0.00470 0.00456 2.89130 R24 2.83173 0.00103 0.00251 0.00109 0.00360 2.83533 R25 2.06835 0.00027 -0.00017 0.00073 0.00055 2.06891 R26 2.06356 0.00016 0.00058 0.00033 0.00091 2.06447 R27 2.06455 -0.00012 -0.00032 -0.00115 -0.00148 2.06308 R28 2.06578 -0.00005 -0.00016 0.00063 0.00047 2.06625 R29 2.59979 -0.00040 -0.00070 0.00107 0.00036 2.60015 R30 2.04171 0.00004 0.00005 -0.00010 -0.00006 2.04166 R31 2.76607 -0.00003 0.00031 -0.00285 -0.00254 2.76353 R32 2.69091 0.00002 0.00023 -0.00317 -0.00294 2.68797 R33 2.65418 -0.00037 -0.00055 0.00012 -0.00043 2.65375 R34 2.65243 -0.00009 0.00008 -0.00064 -0.00056 2.65187 R35 2.61426 -0.00003 0.00007 -0.00143 -0.00135 2.61291 R36 2.05140 0.00002 0.00003 -0.00061 -0.00058 2.05082 R37 2.65412 -0.00011 0.00008 -0.00105 -0.00097 2.65315 R38 2.04992 -0.00001 -0.00009 0.00091 0.00082 2.05074 R39 2.65167 -0.00011 -0.00009 -0.00191 -0.00201 2.64966 R40 2.61703 -0.00000 -0.00004 -0.00027 -0.00031 2.61672 R41 2.05009 0.00001 -0.00005 0.00127 0.00122 2.05131 R42 2.04971 -0.00008 -0.00014 0.00014 0.00000 2.04971 R43 2.63634 0.00081 0.00089 -0.00279 -0.00190 2.63445 R44 2.63830 -0.00119 -0.00133 -0.00002 -0.00135 2.63695 R45 2.62045 0.00008 -0.00009 0.00236 0.00227 2.62272 R46 2.04632 -0.00037 -0.00040 0.00084 0.00044 2.04676 R47 2.62043 -0.00002 0.00052 -0.00396 -0.00344 2.61699 R48 2.62794 0.00020 -0.00009 0.00369 0.00360 2.63154 R49 2.04785 0.00005 0.00013 -0.00018 -0.00005 2.04780 R50 2.61718 0.00017 0.00038 -0.00265 -0.00227 2.61491 R51 2.04856 -0.00003 -0.00009 0.00013 0.00004 2.04860 A1 1.55873 0.00037 0.00090 0.00190 0.00280 1.56153 A2 1.85642 0.00050 0.00189 0.00351 0.00540 1.86182 A3 1.91599 -0.00039 -0.00031 -0.00008 -0.00039 1.91560 A4 2.12024 0.00013 0.00001 0.01078 0.01087 2.13111 A5 2.23922 0.00029 0.00265 -0.01122 -0.00852 2.23070 A6 1.77233 0.00084 0.00133 0.00083 0.00214 1.77447 A7 1.77639 0.00087 0.00130 0.00824 0.00955 1.78594 A8 1.95324 0.00029 0.00127 0.00159 0.00288 1.95612 A9 2.02656 -0.00107 -0.00165 -0.00641 -0.00809 2.01847 A10 2.11250 0.00049 0.00041 0.00219 0.00255 2.11505 A11 2.14407 0.00059 0.00125 0.00438 0.00559 2.14966 A12 1.93330 -0.00024 -0.00058 -0.00262 -0.00322 1.93008 A13 2.13627 -0.00003 0.00010 -0.00187 -0.00176 2.13451 A14 2.21352 0.00026 0.00045 0.00448 0.00494 2.21845 A15 1.97248 -0.00106 -0.00311 0.00307 -0.00004 1.97244 A16 1.87807 0.00041 0.00004 0.00318 0.00323 1.88129 A17 1.88112 0.00046 0.00227 -0.00383 -0.00157 1.87956 A18 1.93221 0.00024 -0.00240 0.00339 0.00100 1.93320 A19 1.90708 0.00011 0.00200 -0.00507 -0.00308 1.90400 A20 1.89050 -0.00012 0.00145 -0.00096 0.00049 1.89099 A21 1.91750 -0.00007 0.00152 -0.00407 -0.00252 1.91498 A22 1.92139 0.00045 0.00382 0.00892 0.01274 1.93414 A23 1.86197 0.00023 0.00163 -0.00481 -0.00320 1.85876 A24 1.90752 -0.00035 -0.00204 -0.00648 -0.00850 1.89902 A25 1.92952 -0.00024 -0.00569 0.00571 0.00002 1.92954 A26 1.92565 0.00000 0.00086 0.00091 0.00177 1.92742 A27 1.93915 -0.00030 -0.00114 -0.00058 -0.00172 1.93744 A28 1.92106 0.00053 0.00304 0.01002 0.01307 1.93413 A29 1.87942 -0.00004 0.00094 -0.00397 -0.00303 1.87640 A30 1.92638 -0.00007 -0.00077 -0.00427 -0.00505 1.92132 A31 1.90650 0.00007 -0.00075 0.00277 0.00200 1.90850 A32 1.89001 -0.00019 -0.00131 -0.00409 -0.00540 1.88461 A33 1.92601 -0.00013 -0.00095 -0.00078 -0.00174 1.92427 A34 1.93289 -0.00009 0.00050 -0.00221 -0.00172 1.93117 A35 1.93061 0.00007 0.00032 0.00223 0.00255 1.93316 A36 1.89463 0.00006 -0.00058 0.00098 0.00040 1.89503 A37 1.89101 0.00001 -0.00095 0.00268 0.00173 1.89274 A38 1.88750 0.00008 0.00167 -0.00285 -0.00118 1.88632 A39 1.98856 -0.00052 -0.00150 -0.00157 -0.00315 1.98541 A40 2.13953 0.00005 0.00108 -0.00383 -0.00287 2.13666 A41 2.15508 0.00046 0.00043 0.00528 0.00557 2.16065 A42 1.93244 -0.00015 -0.00033 -0.00180 -0.00219 1.93026 A43 2.10205 0.00011 0.00030 0.00050 0.00078 2.10283 A44 2.24846 0.00004 0.00007 0.00155 0.00160 2.25007 A45 1.99176 0.00001 -0.00034 -0.00014 -0.00049 1.99127 A46 2.08721 0.00024 0.00048 0.00184 0.00234 2.08954 A47 2.20421 -0.00025 -0.00017 -0.00168 -0.00184 2.20237 A48 2.11722 -0.00028 -0.00067 -0.00184 -0.00252 2.11471 A49 2.09614 0.00016 0.00010 0.00229 0.00239 2.09853 A50 2.06982 0.00012 0.00057 -0.00046 0.00011 2.06994 A51 2.11155 0.00001 -0.00019 -0.00024 -0.00043 2.11112 A52 2.09701 -0.00006 -0.00040 0.00182 0.00142 2.09843 A53 2.07457 0.00005 0.00060 -0.00156 -0.00097 2.07360 A54 2.09324 -0.00012 -0.00056 0.00098 0.00043 2.09366 A55 2.10069 0.00002 0.00025 -0.00239 -0.00213 2.09855 A56 2.08924 0.00010 0.00031 0.00140 0.00170 2.09095 A57 2.09769 -0.00032 -0.00124 0.00321 0.00197 2.09966 A58 2.09825 0.00015 0.00027 -0.00234 -0.00207 2.09618 A59 2.08725 0.00017 0.00097 -0.00087 0.00010 2.08735 A60 2.09401 -0.00016 -0.00076 0.00090 0.00014 2.09415 A61 2.08895 0.00012 0.00043 0.00142 0.00186 2.09080 A62 2.10023 0.00004 0.00032 -0.00232 -0.00199 2.09824 A63 2.11050 -0.00002 -0.00004 -0.00031 -0.00034 2.11015 A64 2.07942 0.00005 0.00005 0.00313 0.00319 2.08261 A65 2.09325 -0.00002 -0.00002 -0.00281 -0.00283 2.09042 A66 2.10113 0.00174 0.00304 -0.00515 -0.00212 2.09901 A67 2.13880 -0.00161 -0.00258 0.00513 0.00253 2.14133 A68 2.04270 -0.00012 -0.00028 0.00019 -0.00009 2.04261 A69 2.09193 0.00006 0.00039 0.00079 0.00118 2.09311 A70 2.08930 0.00014 -0.00016 -0.00108 -0.00126 2.08804 A71 2.10189 -0.00020 -0.00019 0.00034 0.00014 2.10203 A72 2.06974 0.00008 0.00031 0.00036 0.00067 2.07041 A73 2.07442 0.00008 0.00025 0.00047 0.00072 2.07514 A74 2.13902 -0.00016 -0.00057 -0.00083 -0.00139 2.13763 A75 2.06241 -0.00007 0.00017 0.00002 0.00018 2.06259 A76 2.10027 0.00000 -0.00035 -0.00019 -0.00054 2.09973 A77 2.12050 0.00007 0.00018 0.00017 0.00035 2.12085 A78 2.08005 0.00001 -0.00011 0.00002 -0.00009 2.07995 A79 2.12040 0.00002 0.00027 -0.00031 -0.00004 2.12036 A80 2.08272 -0.00003 -0.00016 0.00029 0.00013 2.08286 A81 2.08048 -0.00104 -0.00165 0.00164 -0.00001 2.08047 A82 2.05223 0.00076 0.00127 -0.00143 -0.00016 2.05207 A83 2.15025 0.00027 0.00040 -0.00020 0.00021 2.15045 A84 3.13436 0.00059 0.00120 0.04697 0.04817 3.18253 A85 3.15343 -0.00075 -0.00082 -0.02587 -0.02669 3.12674 D1 0.00325 -0.00019 -0.00348 -0.01050 -0.01397 -0.01072 D2 -3.13408 -0.00010 -0.00487 0.01831 0.01334 -3.12073 D3 0.00143 0.00014 0.00296 0.01180 0.01476 0.01619 D4 -3.11896 0.00004 0.00079 0.00083 0.00164 -3.11732 D5 1.18582 0.00035 0.03258 0.00705 0.03963 1.22545 D6 -0.91573 0.00055 0.03170 0.01201 0.04371 -0.87202 D7 -3.00530 0.00016 0.02757 0.00882 0.03639 -2.96891 D8 0.01648 -0.00024 -0.00447 0.00707 0.00260 0.01908 D9 3.03514 0.00001 0.01644 0.00202 0.01864 3.05378 D10 -0.02079 0.00036 0.00544 -0.00082 0.00461 -0.01618 D11 3.13508 0.00033 0.00714 -0.00019 0.00691 -3.14120 D12 -3.02873 0.00011 -0.01709 0.00260 -0.01439 -3.04312 D13 0.12713 0.00008 -0.01539 0.00323 -0.01209 0.11504 D14 -1.38315 0.00003 0.00204 -0.00488 -0.00284 -1.38599 D15 2.76136 0.00013 0.00704 -0.01340 -0.00636 2.75500 D16 0.72600 -0.00018 0.00415 -0.01194 -0.00779 0.71821 D17 1.61088 0.00028 0.02692 -0.00964 0.01728 1.62816 D18 -0.52780 0.00038 0.03193 -0.01816 0.01376 -0.51403 D19 -2.56316 0.00006 0.02903 -0.01671 0.01233 -2.55083 D20 -0.00770 0.00007 0.00231 -0.01150 -0.00912 -0.01682 D21 3.12276 0.00013 0.00354 0.00385 0.00739 3.13014 D22 -0.00408 0.00013 0.00076 0.01108 0.01181 0.00774 D23 -3.13432 0.00007 -0.00048 -0.00456 -0.00503 -3.13935 D24 0.01465 -0.00028 -0.00366 -0.00565 -0.00933 0.00532 D25 3.14119 -0.00025 -0.00546 -0.00639 -0.01183 3.12935 D26 -0.00699 0.00018 0.00297 0.00605 0.00900 0.00201 D27 3.13029 0.00009 0.00437 -0.02308 -0.01877 3.11153 D28 0.00820 -0.00006 -0.00061 0.00339 0.00279 0.01099 D29 -3.13706 -0.00013 -0.00474 0.00798 0.00325 -3.13381 D30 1.18165 0.00003 -0.00548 0.00182 -0.00366 1.17799 D31 -2.99160 0.00032 -0.00110 0.00620 0.00512 -2.98649 D32 -0.86878 -0.00006 -0.00498 0.00676 0.00179 -0.86699 D33 -2.99336 -0.00001 -0.00928 0.01048 0.00119 -2.99217 D34 -0.88343 0.00028 -0.00490 0.01486 0.00997 -0.87346 D35 1.23939 -0.00010 -0.00878 0.01542 0.00664 1.24603 D36 -0.91269 0.00006 -0.00771 0.00819 0.00047 -0.91222 D37 1.19724 0.00035 -0.00334 0.01257 0.00924 1.20649 D38 -2.96312 -0.00003 -0.00721 0.01313 0.00592 -2.95720 D39 -0.98023 -0.00024 -0.01280 0.00871 -0.00411 -0.98434 D40 1.15898 -0.00016 -0.01246 0.00983 -0.00264 1.15634 D41 -3.06735 -0.00012 -0.01179 0.00816 -0.00366 -3.07101 D42 -3.08779 -0.00021 -0.01578 0.01226 -0.00350 -3.09130 D43 -0.94858 -0.00014 -0.01544 0.01338 -0.00204 -0.95062 D44 1.10827 -0.00009 -0.01477 0.01171 -0.00305 1.10522 D45 1.07024 0.00031 -0.00794 0.00880 0.00087 1.07110 D46 -3.07374 0.00039 -0.00759 0.00991 0.00233 -3.07140 D47 -1.01688 0.00043 -0.00693 0.00824 0.00132 -1.01557 D48 0.01186 0.00024 -0.00565 -0.00494 -0.01061 0.00125 D49 -3.09290 0.00005 -0.01268 -0.01085 -0.02354 -3.11645 D50 2.09615 0.00016 -0.00600 -0.00955 -0.01554 2.08060 D51 -1.00862 -0.00003 -0.01303 -0.01546 -0.02848 -1.03710 D52 -2.07495 -0.00044 -0.01171 -0.01331 -0.02502 -2.09997 D53 1.10347 -0.00063 -0.01873 -0.01922 -0.03795 1.06552 D54 1.01333 0.00024 0.01158 0.01439 0.02597 1.03930 D55 3.11169 0.00018 0.01056 0.01367 0.02423 3.13592 D56 -1.07905 0.00027 0.01318 0.01012 0.02330 -1.05575 D57 -1.12280 -0.00018 0.00903 0.00500 0.01403 -1.10877 D58 0.97556 -0.00024 0.00801 0.00428 0.01229 0.98785 D59 3.06801 -0.00015 0.01064 0.00072 0.01136 3.07937 D60 3.08422 0.00005 0.01156 0.01089 0.02245 3.10667 D61 -1.10061 -0.00001 0.01054 0.01017 0.02071 -1.07989 D62 0.99185 0.00008 0.01317 0.00661 0.01978 1.01163 D63 2.23235 0.00014 0.00843 -0.00146 0.00696 2.23930 D64 -0.90457 0.00023 0.00692 0.03013 0.03706 -0.86751 D65 -1.90412 0.00007 0.00853 0.00174 0.01024 -1.89388 D66 1.24215 0.00016 0.00702 0.03333 0.04035 1.28250 D67 0.18205 -0.00000 0.00636 0.00008 0.00644 0.18849 D68 -2.95487 0.00009 0.00484 0.03167 0.03654 -2.91833 D69 -0.00566 -0.00007 -0.00201 -0.01122 -0.01320 -0.01886 D70 3.13990 -0.00000 0.00244 -0.01617 -0.01371 3.12618 D71 3.11247 0.00004 0.00040 0.00090 0.00131 3.11378 D72 -0.02516 0.00011 0.00485 -0.00406 0.00080 -0.02436 D73 3.01565 0.00004 -0.00418 -0.00214 -0.00632 3.00933 D74 -0.12410 -0.00001 -0.00662 0.00453 -0.00209 -0.12619 D75 -0.13010 -0.00003 -0.00885 0.00306 -0.00579 -0.13588 D76 3.01333 -0.00008 -0.01129 0.00973 -0.00156 3.01178 D77 3.14131 -0.00008 -0.00395 0.00915 0.00520 -3.13668 D78 -0.01203 -0.00005 -0.00344 0.01052 0.00708 -0.00495 D79 -0.00210 -0.00003 -0.00154 0.00258 0.00104 -0.00106 D80 3.12775 0.00001 -0.00104 0.00396 0.00292 3.13067 D81 3.14003 0.00009 0.00436 -0.01033 -0.00597 3.13406 D82 -0.00722 0.00007 0.00363 -0.00702 -0.00339 -0.01061 D83 0.00023 0.00004 0.00199 -0.00384 -0.00185 -0.00161 D84 3.13616 0.00002 0.00126 -0.00053 0.00074 3.13690 D85 0.00272 -0.00001 -0.00006 0.00042 0.00036 0.00308 D86 3.13860 0.00003 0.00048 -0.00090 -0.00042 3.13818 D87 -3.12727 -0.00005 -0.00055 -0.00096 -0.00151 -3.12878 D88 0.00861 -0.00001 -0.00001 -0.00228 -0.00229 0.00632 D89 3.13839 0.00007 0.00133 -0.00197 -0.00064 3.13775 D90 -0.00147 0.00005 0.00124 -0.00222 -0.00098 -0.00244 D91 0.00247 0.00003 0.00079 -0.00065 0.00015 0.00262 D92 -3.13739 0.00001 0.00071 -0.00090 -0.00019 -3.13757 D93 -3.14023 -0.00006 -0.00088 0.00073 -0.00016 -3.14039 D94 0.00211 -0.00003 -0.00008 0.00049 0.00041 0.00252 D95 -0.00037 -0.00004 -0.00080 0.00098 0.00018 -0.00019 D96 -3.14121 -0.00000 0.00001 0.00074 0.00075 -3.14047 D97 0.00098 -0.00000 -0.00083 0.00208 0.00125 0.00223 D98 -3.13491 0.00001 -0.00010 -0.00127 -0.00137 -3.13627 D99 -3.14137 -0.00004 -0.00165 0.00233 0.00068 -3.14069 D100 0.00594 -0.00002 -0.00091 -0.00103 -0.00194 0.00400 D101 -3.11178 -0.00017 -0.00644 -0.00571 -0.01213 -3.12391 D102 0.01814 -0.00003 -0.00134 -0.00035 -0.00167 0.01647 D103 -0.00504 -0.00003 0.00017 -0.00001 0.00015 -0.00489 D104 3.12487 0.00012 0.00527 0.00535 0.01061 3.13549 D105 -0.00669 0.00026 0.00538 0.00599 0.01140 0.00471 D106 3.11129 0.00021 0.00664 0.00674 0.01340 3.12469 D107 -3.11262 0.00004 -0.00147 0.00038 -0.00110 -3.11372 D108 0.00537 -0.00002 -0.00022 0.00113 0.00090 0.00627 D109 3.14026 0.00008 0.00140 -0.00468 -0.00328 3.13698 D110 0.00132 0.00004 -0.00018 -0.00172 -0.00189 -0.00057 D111 0.01043 -0.00007 -0.00374 -0.01007 -0.01381 -0.00338 D112 -3.12851 -0.00011 -0.00532 -0.00711 -0.01243 -3.14094 D113 -3.13651 -0.00005 -0.00136 0.00526 0.00390 -3.13261 D114 0.00101 -0.00006 -0.00095 0.00401 0.00306 0.00408 D115 0.00242 -0.00001 0.00022 0.00230 0.00251 0.00494 D116 3.13995 -0.00002 0.00064 0.00104 0.00168 -3.14156 D117 -0.00220 -0.00004 -0.00026 -0.00115 -0.00141 -0.00362 D118 3.13409 -0.00003 0.00021 -0.00132 -0.00111 3.13298 D119 -3.13968 -0.00002 -0.00068 0.00012 -0.00056 -3.14024 D120 -0.00338 -0.00002 -0.00021 -0.00005 -0.00026 -0.00364 D121 3.11660 -0.00003 0.00147 0.00023 0.00171 3.11831 D122 -0.00174 0.00005 0.00027 -0.00054 -0.00027 -0.00201 D123 -0.01981 -0.00004 0.00101 0.00040 0.00141 -0.01840 D124 -3.13815 0.00004 -0.00019 -0.00037 -0.00056 -3.13871 Item Value Threshold Converged? Maximum Force 0.001744 0.000002 NO RMS Force 0.000313 0.000001 NO Maximum Displacement 0.135167 0.000006 NO RMS Displacement 0.031180 0.000004 NO Predicted change in Energy=-5.101784D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.878259 8.145257 6.729207 2 9 0 -1.852691 10.905377 2.975603 3 9 0 2.387044 9.417141 -0.067133 4 8 0 1.188031 8.318724 4.420681 5 7 0 1.112476 11.243072 4.981955 6 7 0 2.383180 11.008934 5.397281 7 7 0 2.270760 12.915897 4.165588 8 7 0 -0.474167 7.277500 6.512903 9 7 0 3.594259 4.033036 12.084190 10 6 0 3.028511 12.051103 4.887814 11 6 0 1.074456 12.373673 4.243376 12 6 0 0.045794 10.301335 5.211509 13 6 0 0.050905 9.123308 4.205268 14 6 0 -1.260828 8.293491 4.394010 15 6 0 -1.275334 7.073076 3.471347 16 6 0 -1.417626 7.861474 5.822281 17 6 0 -2.152159 7.412675 8.097345 18 6 0 -0.865224 7.019650 7.810048 19 6 0 2.800458 4.536220 11.385295 20 6 0 0.067983 6.376886 8.734483 21 6 0 -0.237281 6.242154 10.098569 22 6 0 0.650715 5.638829 10.969943 23 6 0 1.879524 5.153930 10.494466 24 6 0 2.195649 5.283444 9.134580 25 6 0 1.297945 5.886473 8.269769 26 6 0 0.151552 9.640367 2.778047 27 6 0 1.233962 9.282347 1.975740 28 6 0 1.329563 9.774999 0.681761 29 6 0 0.380137 10.623324 0.137021 30 6 0 -0.703461 10.993039 0.929688 31 6 0 -0.794501 10.500866 2.219742 32 1 0 4.090779 12.183273 5.044236 33 1 0 0.157089 12.750626 3.809594 34 1 0 1.049326 7.859729 5.270492 35 1 0 -2.102879 8.947087 4.144237 36 1 0 -2.704445 7.306132 9.019782 37 1 0 -1.176585 6.621061 10.488312 38 1 0 0.404206 5.543713 12.022489 39 1 0 3.144371 4.908735 8.763305 40 1 0 1.543929 5.980394 7.217552 41 1 0 1.996323 8.620958 2.368773 42 1 0 0.489879 10.987149 -0.877809 43 1 0 -1.473604 11.660592 0.560272 44 1 0 -0.896404 10.847016 5.162809 45 1 0 0.163062 9.906975 6.224290 46 1 0 -0.419975 6.427738 3.684394 47 1 0 -2.190723 6.495004 3.611984 48 1 0 -1.225081 7.379223 2.422871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.770701 0.000000 3 F 8.690877 5.426642 0.000000 4 O 4.679113 4.245588 4.773325 0.000000 5 N 5.345588 3.596067 5.518318 2.978683 0.000000 6 N 6.136564 4.880354 5.691541 3.101510 1.357206 7 N 7.472854 4.739315 5.492790 4.729840 2.192356 8 N 2.565043 5.251124 7.487421 2.867829 4.537290 9 N 9.353059 12.643761 13.345434 9.104198 10.420443 10 C 7.316850 5.366132 5.648073 4.187629 2.081579 11 C 6.299429 3.511600 5.389292 4.060413 1.351000 12 C 3.937278 2.994726 5.841859 2.420922 1.441310 13 C 3.988339 2.882970 4.878247 1.409545 2.494709 14 C 2.844504 3.030533 5.871231 2.449134 3.831224 15 C 3.785841 3.907126 5.606113 2.919082 5.037106 16 C 1.742555 4.190250 7.181978 2.993828 4.306132 17 C 1.713389 6.206520 9.554107 5.049322 5.919074 18 C 2.547061 6.280591 8.852977 4.170282 5.454054 19 C 8.182428 11.529998 12.456019 8.087836 9.425174 20 C 3.978519 7.573699 9.596335 4.861495 6.233154 21 C 4.684994 8.665555 10.968552 6.211447 7.280850 22 C 6.059677 9.895102 11.794386 7.096716 8.214425 23 C 6.764740 10.175552 11.400873 6.883671 8.249472 24 C 6.302408 9.269745 10.089381 5.696407 7.344027 25 C 4.991606 7.946326 9.118974 4.554492 6.287868 26 C 5.198728 2.378291 3.625231 2.349314 2.889507 27 C 6.387392 3.627861 2.349702 2.628386 3.591174 28 C 7.545424 4.082426 1.344311 4.015009 4.549070 29 C 7.759825 3.622516 2.350368 4.930885 4.939007 30 C 6.817186 2.348230 3.609477 4.787144 4.447584 31 C 5.497837 1.361881 4.065278 3.679173 3.437622 32 H 8.228742 6.421611 6.056426 4.873347 3.123803 33 H 6.240745 2.853016 5.577978 4.591082 2.135395 34 H 4.199440 4.792096 5.718852 0.975753 3.396212 35 H 2.815353 2.294166 6.173816 3.361749 4.038790 36 H 2.445624 7.086053 10.627871 6.109700 6.809731 37 H 4.398834 8.674864 11.486293 6.729755 7.544717 38 H 6.749922 10.755797 12.848893 8.130347 9.085894 39 H 7.133352 9.717398 9.943636 5.857787 7.651865 40 H 4.947814 7.333935 8.098685 3.662913 5.734093 41 H 6.557532 4.516826 2.592337 2.225985 3.805967 42 H 8.791325 4.510333 2.592558 5.973434 5.898301 43 H 7.237844 2.558883 4.509026 5.758051 5.139397 44 H 3.698764 2.387836 6.338601 3.359745 2.055520 45 H 3.550806 3.951459 6.690892 2.612682 2.056682 46 H 4.273631 4.754399 5.557863 2.589137 5.217232 47 H 3.593483 4.468852 6.559782 3.923765 5.944081 48 H 4.675931 3.623971 4.837425 3.270630 5.190608 6 7 8 9 10 6 N 0.000000 7 N 2.272931 0.000000 8 N 4.830388 6.695972 0.000000 9 N 9.738820 11.973351 7.623509 0.000000 10 C 1.327451 1.357817 6.139785 10.788758 0.000000 11 C 2.215123 1.315752 5.789643 11.721519 2.082711 12 C 2.449201 3.588923 3.332800 9.955748 3.473194 13 C 3.227382 4.394663 3.001314 10.027146 4.231311 14 C 4.653921 5.821592 2.478059 10.043018 5.723803 15 C 5.708321 6.869885 3.151938 10.350644 6.731287 16 C 4.953106 6.472714 1.306942 8.887488 6.180159 17 C 6.386919 8.081237 2.311793 7.767767 7.658685 18 C 5.682250 7.608037 1.379129 6.861133 7.001153 19 C 8.827596 11.073560 6.479042 1.171226 9.936938 20 C 6.160595 8.275609 2.457733 5.398962 7.467151 21 C 7.189654 9.275203 3.739660 4.848051 8.459389 22 C 7.930576 10.093539 4.880145 3.533351 9.152239 23 C 7.779205 10.022769 5.089426 2.593057 8.962461 24 C 6.839869 9.107737 4.239973 3.495687 8.033050 25 C 5.972314 8.197773 2.856907 4.822665 7.241212 26 C 3.703178 4.140702 4.463610 11.397311 4.305771 27 C 4.001094 4.367273 5.246233 11.632155 4.400749 28 C 4.986867 4.784156 6.594934 12.965893 5.075230 29 C 5.641916 5.005966 7.250948 14.017751 5.623386 30 C 5.430193 4.797335 6.710447 13.832388 5.542010 31 C 4.522449 4.360564 5.378097 12.585761 4.912969 32 H 2.102286 2.149704 6.860199 10.781181 1.081827 33 H 3.241870 2.149803 6.136894 12.501178 3.145943 34 H 3.422388 5.317665 2.050270 8.218683 4.650940 35 H 5.093728 5.905983 3.324274 10.938379 6.043095 36 H 7.260660 8.932264 3.355503 7.731586 8.512033 37 H 7.605522 9.564831 4.090010 5.657354 8.861929 38 H 8.813533 10.934534 5.842354 3.530211 10.006833 39 H 7.008706 9.274527 4.875364 3.463745 8.126886 40 H 5.413312 7.612094 2.500346 5.628519 6.669721 41 H 3.876074 4.663728 5.008195 10.862401 4.379141 42 H 6.554527 5.685725 8.325473 15.033639 6.388980 43 H 6.220619 5.347369 7.459503 14.719495 6.256928 44 H 3.291940 3.912243 3.839594 10.700556 4.114657 45 H 2.612888 4.211207 2.720936 8.978569 3.820243 46 H 5.637289 7.040442 2.953895 9.612765 6.705409 47 H 6.669592 7.838316 3.460375 10.550146 7.729062 48 H 5.919584 6.775893 4.159637 11.303279 6.781995 11 12 13 14 15 11 C 0.000000 12 C 2.507990 0.000000 13 C 3.407929 1.549288 0.000000 14 C 4.703629 2.531205 1.563605 0.000000 15 C 5.849263 3.898102 2.549706 1.530010 0.000000 16 C 5.391044 2.909907 2.522605 1.500394 2.483688 17 C 7.062268 4.637176 4.788322 3.909604 4.720594 18 C 6.719306 4.283901 4.273068 3.667218 4.358368 19 C 10.742986 8.884838 8.952888 8.915670 9.256256 20 C 7.559397 5.273816 5.296878 4.927354 5.476292 21 C 8.579013 6.359279 6.566209 6.147977 6.759294 22 C 9.528084 7.434006 7.632968 7.344666 7.873733 23 C 9.583785 7.600524 7.658578 7.545476 7.934761 24 C 8.686328 6.722469 6.606255 6.593983 6.879150 25 C 7.638426 5.514693 5.343443 5.230923 5.572669 26 C 3.235724 2.523847 1.521328 2.533817 3.017889 27 C 3.837176 3.594479 2.528974 3.612456 3.662552 28 C 4.416254 4.737480 3.804572 4.762959 4.676288 29 C 4.517517 5.095674 4.348457 5.122777 5.144180 30 C 4.005954 4.401572 3.846347 4.427160 4.706717 31 C 3.330991 3.113933 2.560212 3.133274 3.680687 32 H 3.126633 4.464480 5.136909 6.647773 7.575174 33 H 1.082508 2.824320 3.650379 4.713606 5.865221 34 H 4.629395 2.640454 1.930850 2.508621 3.042990 35 H 4.674054 2.754969 2.161843 1.094817 2.156277 36 H 7.923012 5.571175 5.837262 4.945369 5.734265 37 H 8.784017 6.548532 6.873472 6.320176 7.032201 38 H 10.373629 8.315820 8.605072 8.278122 8.847701 39 H 8.968813 7.162162 6.935983 7.067749 7.226547 40 H 7.066834 4.993910 4.602270 4.603202 4.814171 41 H 4.294980 3.835281 2.722080 3.849396 3.783563 42 H 5.337670 6.143888 5.431784 6.173560 6.111555 43 H 4.535013 5.078401 4.695522 5.106877 5.436817 44 H 2.657127 1.089897 2.187566 2.691533 4.152982 45 H 3.292303 1.093159 2.168678 2.825016 4.204600 46 H 6.156292 4.189722 2.785523 2.166016 1.092469 47 H 6.754170 4.695598 3.504977 2.170444 1.091734 48 H 5.791946 4.234426 2.801234 2.173144 1.093414 16 17 18 19 20 16 C 0.000000 17 C 2.432464 0.000000 18 C 2.228236 1.375940 0.000000 19 C 7.732830 6.604015 5.690961 0.000000 20 C 3.590537 2.531370 1.462396 4.228625 0.000000 21 C 4.722505 3.006954 2.497226 3.713992 1.404304 22 C 5.976338 4.387989 3.766918 2.451461 2.425198 23 C 6.327029 5.206013 4.268565 1.422414 2.806214 24 C 5.538350 4.951052 3.760018 2.447418 2.425419 25 C 4.155136 3.776539 2.484902 3.713115 1.403308 26 C 3.859292 6.210043 5.763942 10.351508 6.792380 27 C 4.883203 7.241239 6.600418 10.654545 7.448612 28 C 6.134620 8.526069 7.951196 12.007246 8.830917 29 C 6.571298 8.949166 8.568124 13.016699 9.594063 30 C 5.852709 8.142054 7.946908 12.778406 9.100485 31 C 4.509208 6.776900 6.585999 11.511215 7.758411 32 H 7.044560 8.429375 7.672984 10.017553 7.969626 33 H 5.516742 7.225729 7.063486 11.482818 8.055249 34 H 2.527909 4.294236 3.289465 7.176558 3.893725 35 H 2.112808 4.240744 4.322612 9.794456 5.691128 36 H 3.491178 1.080398 2.219969 6.600910 2.937898 37 H 4.834105 2.700947 2.725603 4.579084 2.164367 38 H 6.865396 5.043289 4.640528 2.676394 3.408549 39 H 6.179005 5.896308 4.630498 2.670557 3.408880 40 H 3.775719 4.060361 2.689819 4.586347 2.153301 41 H 4.915138 7.175402 6.352961 9.931232 7.019731 42 H 7.635419 10.015520 9.646565 14.047668 10.669053 43 H 6.490390 8.678290 8.629468 13.645709 9.854530 44 H 3.101619 4.688617 4.653770 9.602721 5.802496 45 H 2.616154 3.884600 3.450890 7.901698 4.332625 46 H 2.760700 4.841973 4.191614 8.558790 5.073863 47 H 2.711150 4.578436 4.433503 9.443150 5.599616 48 H 3.438841 5.749805 5.411143 10.228034 6.520211 21 22 23 24 25 21 C 0.000000 22 C 1.382690 0.000000 23 C 2.412847 1.403986 0.000000 24 C 2.787033 2.425217 1.402140 0.000000 25 C 2.414113 2.787683 2.413323 1.384707 0.000000 26 C 8.080166 9.130643 9.091596 7.972868 6.750181 27 C 8.797027 9.721681 9.488375 8.256213 7.151982 28 C 10.179011 11.109250 10.860290 9.611156 8.526400 29 C 10.899922 11.927725 11.808433 10.619156 9.456306 30 C 10.337147 11.458974 11.500086 10.407909 9.162938 31 C 8.973462 10.114053 10.208387 9.163922 7.891373 32 H 8.920498 9.475115 9.165496 8.241970 7.606161 33 H 9.059081 10.104055 10.264701 9.395212 8.265066 34 H 5.251879 6.129848 5.941420 4.783563 3.598779 35 H 6.800822 8.069518 8.400772 7.536786 6.160599 36 H 2.895293 4.223757 5.274412 5.302392 4.312433 37 H 1.085247 2.129735 3.390031 3.872179 3.403653 38 H 2.144946 1.085203 2.159479 3.408376 3.872875 39 H 3.872533 3.408902 2.157980 1.085507 2.146820 40 H 3.397277 3.872330 3.396149 2.141373 1.084661 41 H 8.390318 9.202385 8.835202 7.546845 6.541169 42 H 11.980176 12.999986 12.856368 11.648598 10.504668 43 H 11.039342 12.212109 12.339705 11.298238 10.022888 44 H 6.782398 7.952459 8.279104 7.502606 6.251029 45 H 5.348011 6.401258 6.616047 5.829085 4.651493 46 H 6.419460 7.405942 7.299819 6.152676 4.926447 47 H 6.779060 7.933875 8.107647 7.155921 5.851160 48 H 7.822085 8.921885 8.929790 7.819254 6.540656 26 27 28 29 30 26 C 0.000000 27 C 1.394089 0.000000 28 C 2.408371 1.387886 0.000000 29 C 2.827274 2.430664 1.384849 0.000000 30 C 2.444832 2.788244 2.382913 1.392550 0.000000 31 C 1.395413 2.378863 2.721014 2.394264 1.383750 32 H 5.207638 5.098279 5.696955 6.346894 6.428911 33 H 3.276863 4.068370 4.473521 4.250054 3.481884 34 H 3.192014 3.593511 4.980285 5.868373 5.633159 35 H 2.725725 3.993656 4.945284 5.003292 4.059264 36 H 7.250147 8.308730 9.585985 9.971051 9.113004 37 H 8.386199 9.238888 10.601723 11.206727 10.521660 38 H 10.114648 10.751885 12.139694 12.925455 12.408558 39 H 8.195646 8.297540 9.606529 10.710289 10.639085 40 H 5.919739 6.202867 7.560525 8.546644 8.349527 41 H 2.147063 1.083099 2.149974 3.406207 3.871249 42 H 3.910700 3.406282 2.146308 1.083647 2.165904 43 H 3.411886 3.871759 3.380527 2.165969 1.084073 44 H 2.870767 4.140538 5.117024 5.190197 4.240031 45 H 3.456559 4.425738 5.665489 6.133117 5.473866 46 H 3.386605 3.715346 4.825022 5.552205 5.339546 47 H 4.009366 4.709038 5.633559 5.977267 5.444170 48 H 2.670962 3.141448 3.911190 4.280891 3.944788 31 32 33 34 35 31 C 0.000000 32 H 5.888482 0.000000 33 H 2.914545 4.161748 0.000000 34 H 4.436482 5.290999 5.181813 0.000000 35 H 2.798172 7.045871 4.436931 3.519545 0.000000 36 H 7.752080 9.261023 8.060828 5.334270 5.179339 37 H 9.141560 9.397941 9.162725 5.806429 6.820242 38 H 11.050072 10.313612 10.929424 7.167257 8.940653 39 H 9.465984 8.224723 9.744658 5.029644 8.073271 40 H 7.133093 7.048791 7.705423 2.750922 5.616559 41 H 3.368228 4.922899 4.744777 3.145830 4.479073 42 H 3.388352 7.033336 5.019198 6.920646 6.008760 43 H 2.135413 7.165297 3.795448 6.557279 4.539152 44 H 2.965104 5.164458 2.562180 3.566700 2.470385 45 H 4.160052 4.690525 3.730569 2.426193 3.222188 46 H 4.344634 7.437893 6.350401 2.593289 3.064432 47 H 4.464830 8.594476 6.684616 3.887292 2.510721 48 H 3.157738 7.629471 5.717111 3.675971 2.488338 36 37 38 39 40 36 H 0.000000 37 H 2.227163 0.000000 38 H 4.667555 2.452199 0.000000 39 H 6.326289 4.957658 4.305111 0.000000 40 H 4.801489 4.302270 4.957528 2.469660 0.000000 41 H 8.249964 8.943928 10.256632 7.482556 5.539665 42 H 11.032493 12.289367 14.002001 11.702330 9.576716 43 H 9.593727 11.137821 13.127254 11.584602 9.256864 44 H 5.539235 6.804277 8.767658 8.034588 5.819038 45 H 4.775119 5.547411 7.260531 6.349583 4.279182 46 H 5.869987 6.848586 8.425236 6.388057 4.066969 47 H 5.492369 6.951852 8.852977 7.583903 5.216567 48 H 6.761146 8.101142 9.908397 8.086812 5.710789 41 42 43 44 45 41 H 0.000000 42 H 4.290516 0.000000 43 H 4.954841 2.525247 0.000000 44 H 4.596720 6.199233 4.709396 0.000000 45 H 4.458665 7.191203 6.151012 1.769996 0.000000 46 H 3.518461 6.513813 6.184904 4.684305 4.346964 47 H 4.857634 6.893710 6.042393 4.797951 4.899591 48 H 3.452865 5.181959 4.675592 4.431803 4.771505 46 47 48 46 H 0.000000 47 H 1.773504 0.000000 48 H 1.773404 1.768700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2413873 0.0700336 0.0646330 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.2455978778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.045485 -0.006827 0.010108 Rot= 0.999999 0.000375 0.000444 -0.001073 Ang= 0.14 deg. B after Tr= 0.047833 -0.005670 0.005813 Rot= 0.999999 0.000215 0.000492 -0.001062 Ang= 0.14 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= 39814347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3296. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1312 859. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3296. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1277 230. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28463481 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001042930 -0.000874611 0.000208708 2 9 0.001087877 -0.000052937 0.000604514 3 9 0.001524109 -0.000844694 -0.001167144 4 8 -0.001002770 -0.002533300 0.003209500 5 7 -0.000398087 0.001836402 -0.002311877 6 7 0.000267302 0.000384615 0.001538754 7 7 0.005444396 0.005625931 -0.001251982 8 7 0.001035935 -0.000176057 -0.000842834 9 7 -0.004449239 0.001767252 -0.001670568 10 6 -0.000217742 -0.002466722 -0.000829336 11 6 -0.004108855 -0.002759316 0.000980017 12 6 0.001096932 -0.002369146 0.001862971 13 6 -0.000244093 0.000356540 0.000080759 14 6 -0.000102951 -0.002264890 -0.001248766 15 6 -0.000370138 0.001050072 0.000169078 16 6 0.001368213 0.002117106 0.001319739 17 6 0.000527346 0.000868568 -0.000713904 18 6 -0.001146600 -0.000168594 -0.001029777 19 6 0.006421708 -0.002088511 0.001319908 20 6 0.000235597 -0.000218052 0.000410841 21 6 -0.000021445 -0.000028348 -0.000356532 22 6 -0.000255834 -0.000088958 0.000800145 23 6 -0.001813438 0.000095914 0.001061040 24 6 0.000913734 -0.000387794 -0.001022020 25 6 0.000089702 0.000155884 -0.000020944 26 6 -0.000730876 -0.000364856 0.001463791 27 6 0.001123472 -0.000227330 -0.001401508 28 6 -0.000522797 -0.000143263 0.002269515 29 6 -0.001843485 0.001204529 0.000202031 30 6 0.000992693 -0.000050622 -0.001566770 31 6 -0.000805649 -0.000007604 0.000942802 32 1 -0.000471857 0.000071524 0.000051021 33 1 0.000303894 -0.000070971 0.000103128 34 1 -0.000205618 0.001671975 -0.001948123 35 1 0.000164547 -0.000464882 -0.000346361 36 1 0.000012457 0.000046465 0.000007573 37 1 -0.000146177 0.000261334 -0.000103874 38 1 0.000217646 -0.000092307 -0.000271252 39 1 -0.000348086 0.000059142 0.000324520 40 1 -0.000262730 0.000174072 0.000063836 41 1 -0.000162559 0.000496619 -0.000403804 42 1 -0.000064809 0.000125212 -0.000048010 43 1 0.000047630 -0.000052060 -0.000004757 44 1 -0.001660509 0.000918758 -0.000522158 45 1 -0.000521484 -0.000177762 -0.000201479 46 1 -0.000023270 0.000049954 -0.000171291 47 1 -0.000213516 -0.000412155 0.000178717 48 1 0.000282356 0.000047876 0.000282167 ------------------------------------------------------------------- Cartesian Forces: Max 0.006421708 RMS 0.001393320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005915388 RMS 0.000866778 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 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 ITU= 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00000 0.00000 0.00010 0.00230 0.00446 Eigenvalues --- 0.00702 0.00793 0.00878 0.01032 0.01278 Eigenvalues --- 0.01544 0.01627 0.01809 0.01837 0.01949 Eigenvalues --- 0.02046 0.02062 0.02120 0.02129 0.02145 Eigenvalues --- 0.02167 0.02177 0.02192 0.02195 0.02210 Eigenvalues --- 0.02221 0.02231 0.02239 0.02246 0.02252 Eigenvalues --- 0.02293 0.02443 0.02688 0.02819 0.03417 Eigenvalues --- 0.03780 0.04321 0.04758 0.04966 0.05253 Eigenvalues --- 0.05419 0.05449 0.05618 0.05801 0.05862 Eigenvalues --- 0.07289 0.07599 0.08933 0.09219 0.12115 Eigenvalues --- 0.12701 0.14310 0.15382 0.15716 0.15863 Eigenvalues --- 0.15954 0.15966 0.15997 0.16000 0.16002 Eigenvalues --- 0.16009 0.16041 0.16115 0.16377 0.16548 Eigenvalues --- 0.17428 0.18406 0.19058 0.19693 0.21539 Eigenvalues --- 0.21706 0.22121 0.22707 0.23093 0.23377 Eigenvalues --- 0.23417 0.23754 0.24417 0.24623 0.24961 Eigenvalues --- 0.25009 0.25190 0.25208 0.25678 0.26024 Eigenvalues --- 0.28138 0.29271 0.29691 0.30134 0.30253 Eigenvalues --- 0.31570 0.33182 0.33371 0.34352 0.34410 Eigenvalues --- 0.34518 0.34536 0.34729 0.35196 0.35281 Eigenvalues --- 0.35324 0.35396 0.35482 0.35495 0.35516 Eigenvalues --- 0.35868 0.36003 0.36096 0.36911 0.37327 Eigenvalues --- 0.38421 0.38711 0.39609 0.41101 0.41665 Eigenvalues --- 0.42285 0.43284 0.43782 0.44583 0.45324 Eigenvalues --- 0.45891 0.46680 0.46693 0.47020 0.47183 Eigenvalues --- 0.47983 0.48435 0.49332 0.50184 0.50846 Eigenvalues --- 0.51821 0.53393 0.53438 0.55397 0.57320 Eigenvalues --- 0.62780 0.63216 1.26395 Eigenvalue 1 is 1.51D-07 Eigenvector: D16 D15 D14 D30 D31 1 -0.29264 -0.28659 -0.28270 -0.27361 -0.26271 D33 D32 D34 D35 D36 1 -0.25598 -0.25586 -0.24507 -0.23822 -0.23805 Eigenvalue 2 is 1.44D-06 Eigenvector: D65 D63 D67 D66 D64 1 0.33295 0.31577 0.31511 0.29524 0.27807 D68 D7 D5 D6 D15 1 0.27740 -0.21013 -0.20855 -0.20261 0.17354 Eigenvalue 3 is 9.54D-05 Eigenvector: D12 D9 D5 D2 D1 1 -0.29276 0.23839 0.19748 -0.18957 -0.18853 D6 D10 D3 D18 A84 1 0.18715 -0.18191 0.17740 0.17001 -0.15503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 RFO step: Lambda=-8.85551256D-04. DidBck=T Rises=T En-DIIS coefs: 0.36269 0.63731 Iteration 1 RMS(Cart)= 0.01988734 RMS(Int)= 0.00012908 Iteration 2 RMS(Cart)= 0.00020129 RMS(Int)= 0.00000502 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29295 0.00031 0.00098 0.00000 0.00098 3.29393 R2 3.23784 -0.00040 -0.00086 0.00000 -0.00086 3.23698 R3 2.57358 -0.00053 -0.00130 0.00000 -0.00130 2.57228 R4 2.54038 0.00208 0.00315 0.00000 0.00315 2.54353 R5 2.66365 -0.00029 -0.00054 0.00000 -0.00054 2.66311 R6 1.84391 -0.00245 -0.00369 0.00000 -0.00369 1.84021 R7 2.56475 0.00027 0.00162 0.00000 0.00162 2.56637 R8 2.55302 0.00045 -0.00098 0.00000 -0.00098 2.55204 R9 2.72368 0.00259 0.00546 0.00000 0.00546 2.72915 R10 2.50852 0.00015 -0.00124 0.00000 -0.00124 2.50728 R11 2.56590 0.00119 0.00220 0.00000 0.00220 2.56810 R12 2.48641 0.00592 0.00806 0.00000 0.00806 2.49447 R13 2.46976 -0.00031 -0.00013 0.00000 -0.00013 2.46963 R14 2.60618 -0.00052 -0.00039 0.00000 -0.00039 2.60578 R15 2.21330 -0.00477 -0.00262 0.00000 -0.00262 2.21068 R16 2.04436 -0.00045 -0.00064 0.00000 -0.00064 2.04371 R17 2.04564 -0.00032 -0.00052 0.00000 -0.00052 2.04512 R18 2.92773 0.00038 0.00189 0.00000 0.00189 2.92962 R19 2.05961 0.00192 0.00216 0.00000 0.00216 2.06177 R20 2.06577 -0.00018 -0.00023 0.00000 -0.00023 2.06554 R21 2.95479 -0.00077 0.00092 0.00000 0.00092 2.95571 R22 2.87489 -0.00076 -0.00272 0.00000 -0.00272 2.87218 R23 2.89130 -0.00086 -0.00291 0.00000 -0.00291 2.88839 R24 2.83533 -0.00104 -0.00230 0.00000 -0.00230 2.83304 R25 2.06891 -0.00033 -0.00035 0.00000 -0.00035 2.06855 R26 2.06447 -0.00008 -0.00058 0.00000 -0.00058 2.06389 R27 2.06308 0.00042 0.00094 0.00000 0.00094 2.06402 R28 2.06625 -0.00024 -0.00030 0.00000 -0.00030 2.06595 R29 2.60015 -0.00002 -0.00023 0.00000 -0.00022 2.59992 R30 2.04166 -0.00000 0.00004 0.00000 0.00004 2.04169 R31 2.76353 0.00087 0.00162 0.00000 0.00162 2.76515 R32 2.68797 0.00120 0.00187 0.00000 0.00187 2.68985 R33 2.65375 0.00002 0.00028 0.00000 0.00028 2.65403 R34 2.65187 0.00008 0.00036 0.00000 0.00036 2.65222 R35 2.61291 0.00074 0.00086 0.00000 0.00086 2.61377 R36 2.05082 0.00018 0.00037 0.00000 0.00037 2.05119 R37 2.65315 0.00045 0.00062 0.00000 0.00062 2.65377 R38 2.05074 -0.00031 -0.00052 0.00000 -0.00052 2.05021 R39 2.64966 0.00077 0.00128 0.00000 0.00128 2.65094 R40 2.61672 0.00036 0.00020 0.00000 0.00020 2.61692 R41 2.05131 -0.00044 -0.00078 0.00000 -0.00078 2.05053 R42 2.04971 -0.00011 -0.00000 0.00000 -0.00000 2.04971 R43 2.63445 0.00137 0.00121 0.00000 0.00121 2.63565 R44 2.63695 -0.00054 0.00086 0.00000 0.00086 2.63781 R45 2.62272 -0.00046 -0.00145 0.00000 -0.00145 2.62128 R46 2.04676 -0.00056 -0.00028 0.00000 -0.00028 2.04648 R47 2.61699 0.00160 0.00219 0.00000 0.00220 2.61918 R48 2.63154 -0.00116 -0.00229 0.00000 -0.00229 2.62925 R49 2.04780 0.00008 0.00003 0.00000 0.00003 2.04783 R50 2.61491 0.00085 0.00145 0.00000 0.00145 2.61636 R51 2.04860 -0.00007 -0.00003 0.00000 -0.00003 2.04858 A1 1.56153 -0.00091 -0.00179 0.00000 -0.00179 1.55975 A2 1.86182 -0.00137 -0.00344 0.00000 -0.00344 1.85838 A3 1.91560 -0.00036 0.00025 0.00000 0.00026 1.91586 A4 2.13111 -0.00141 -0.00693 0.00000 -0.00692 2.12419 A5 2.23070 0.00179 0.00543 0.00000 0.00544 2.23614 A6 1.77447 0.00088 -0.00136 0.00000 -0.00137 1.77311 A7 1.78594 -0.00239 -0.00609 0.00000 -0.00609 1.77985 A8 1.95612 -0.00082 -0.00183 0.00000 -0.00184 1.95428 A9 2.01847 0.00133 0.00516 0.00000 0.00516 2.02363 A10 2.11505 -0.00062 -0.00162 0.00000 -0.00161 2.11343 A11 2.14966 -0.00071 -0.00356 0.00000 -0.00355 2.14611 A12 1.93008 0.00055 0.00205 0.00000 0.00205 1.93213 A13 2.13451 -0.00022 0.00112 0.00000 0.00112 2.13563 A14 2.21845 -0.00033 -0.00315 0.00000 -0.00315 2.21531 A15 1.97244 -0.00070 0.00003 0.00000 0.00003 1.97247 A16 1.88129 0.00007 -0.00206 0.00000 -0.00206 1.87924 A17 1.87956 0.00076 0.00100 0.00000 0.00100 1.88056 A18 1.93320 -0.00010 -0.00063 0.00000 -0.00063 1.93257 A19 1.90400 0.00006 0.00196 0.00000 0.00196 1.90596 A20 1.89099 -0.00003 -0.00031 0.00000 -0.00031 1.89068 A21 1.91498 0.00042 0.00161 0.00000 0.00160 1.91658 A22 1.93414 -0.00197 -0.00812 0.00000 -0.00812 1.92602 A23 1.85876 0.00167 0.00204 0.00000 0.00205 1.86081 A24 1.89902 0.00149 0.00542 0.00000 0.00541 1.90444 A25 1.92954 -0.00201 -0.00001 0.00000 -0.00001 1.92953 A26 1.92742 0.00034 -0.00113 0.00000 -0.00112 1.92630 A27 1.93744 0.00090 0.00109 0.00000 0.00109 1.93853 A28 1.93413 -0.00203 -0.00833 0.00000 -0.00833 1.92579 A29 1.87640 0.00051 0.00193 0.00000 0.00193 1.87832 A30 1.92132 0.00058 0.00322 0.00000 0.00322 1.92455 A31 1.90850 -0.00077 -0.00127 0.00000 -0.00127 1.90723 A32 1.88461 0.00081 0.00344 0.00000 0.00344 1.88805 A33 1.92427 0.00008 0.00111 0.00000 0.00111 1.92538 A34 1.93117 0.00019 0.00109 0.00000 0.00109 1.93226 A35 1.93316 -0.00023 -0.00163 0.00000 -0.00163 1.93154 A36 1.89503 -0.00013 -0.00026 0.00000 -0.00026 1.89478 A37 1.89274 -0.00009 -0.00110 0.00000 -0.00110 1.89164 A38 1.88632 0.00018 0.00075 0.00000 0.00075 1.88707 A39 1.98541 0.00103 0.00201 0.00000 0.00203 1.98744 A40 2.13666 0.00099 0.00183 0.00000 0.00186 2.13852 A41 2.16065 -0.00200 -0.00355 0.00000 -0.00352 2.15713 A42 1.93026 0.00056 0.00139 0.00000 0.00141 1.93166 A43 2.10283 -0.00029 -0.00050 0.00000 -0.00049 2.10233 A44 2.25007 -0.00027 -0.00102 0.00000 -0.00102 2.24905 A45 1.99127 0.00015 0.00031 0.00000 0.00032 1.99159 A46 2.08954 -0.00041 -0.00149 0.00000 -0.00149 2.08805 A47 2.20237 0.00026 0.00117 0.00000 0.00117 2.20354 A48 2.11471 0.00038 0.00160 0.00000 0.00160 2.11631 A49 2.09853 -0.00040 -0.00152 0.00000 -0.00152 2.09701 A50 2.06994 0.00001 -0.00007 0.00000 -0.00007 2.06986 A51 2.11112 0.00007 0.00028 0.00000 0.00028 2.11139 A52 2.09843 -0.00026 -0.00091 0.00000 -0.00091 2.09752 A53 2.07360 0.00018 0.00062 0.00000 0.00062 2.07421 A54 2.09366 -0.00010 -0.00027 0.00000 -0.00027 2.09339 A55 2.09855 0.00024 0.00136 0.00000 0.00136 2.09991 A56 2.09095 -0.00014 -0.00109 0.00000 -0.00109 2.08986 A57 2.09966 0.00032 -0.00126 0.00000 -0.00126 2.09840 A58 2.09618 -0.00028 0.00132 0.00000 0.00132 2.09750 A59 2.08735 -0.00005 -0.00006 0.00000 -0.00006 2.08728 A60 2.09415 -0.00019 -0.00009 0.00000 -0.00009 2.09406 A61 2.09080 -0.00011 -0.00118 0.00000 -0.00118 2.08962 A62 2.09824 0.00030 0.00127 0.00000 0.00127 2.09951 A63 2.11015 0.00025 0.00022 0.00000 0.00022 2.11037 A64 2.08261 -0.00043 -0.00203 0.00000 -0.00203 2.08058 A65 2.09042 0.00018 0.00181 0.00000 0.00181 2.09222 A66 2.09901 0.00278 0.00135 0.00000 0.00136 2.10037 A67 2.14133 -0.00268 -0.00161 0.00000 -0.00161 2.13973 A68 2.04261 -0.00011 0.00006 0.00000 0.00006 2.04267 A69 2.09311 -0.00028 -0.00075 0.00000 -0.00075 2.09236 A70 2.08804 0.00045 0.00080 0.00000 0.00081 2.08885 A71 2.10203 -0.00016 -0.00009 0.00000 -0.00008 2.10195 A72 2.07041 -0.00018 -0.00043 0.00000 -0.00043 2.06998 A73 2.07514 0.00012 -0.00046 0.00000 -0.00046 2.07469 A74 2.13763 0.00006 0.00089 0.00000 0.00089 2.13851 A75 2.06259 0.00005 -0.00012 0.00000 -0.00012 2.06247 A76 2.09973 0.00009 0.00034 0.00000 0.00034 2.10007 A77 2.12085 -0.00014 -0.00022 0.00000 -0.00022 2.12063 A78 2.07995 -0.00006 0.00006 0.00000 0.00006 2.08001 A79 2.12036 0.00000 0.00002 0.00000 0.00002 2.12039 A80 2.08286 0.00006 -0.00009 0.00000 -0.00009 2.08277 A81 2.08047 -0.00128 0.00000 0.00000 0.00001 2.08048 A82 2.05207 0.00093 0.00010 0.00000 0.00010 2.05217 A83 2.15045 0.00033 -0.00013 0.00000 -0.00013 2.15032 A84 3.18253 -0.00359 -0.03070 0.00000 -0.03070 3.15183 A85 3.12674 0.00098 0.01701 0.00000 0.01701 3.14375 D1 -0.01072 0.00034 0.00890 0.00000 0.00890 -0.00182 D2 -3.12073 -0.00025 -0.00850 0.00000 -0.00848 -3.12921 D3 0.01619 -0.00048 -0.00941 0.00000 -0.00940 0.00679 D4 -3.11732 -0.00002 -0.00105 0.00000 -0.00105 -3.11837 D5 1.22545 0.00055 -0.02526 0.00000 -0.02526 1.20020 D6 -0.87202 -0.00032 -0.02786 0.00000 -0.02786 -0.89987 D7 -2.96891 -0.00065 -0.02319 0.00000 -0.02319 -2.99210 D8 0.01908 -0.00057 -0.00166 0.00000 -0.00166 0.01742 D9 3.05378 -0.00032 -0.01188 0.00000 -0.01191 3.04187 D10 -0.01618 0.00017 -0.00294 0.00000 -0.00293 -0.01911 D11 -3.14120 0.00017 -0.00440 0.00000 -0.00439 3.13759 D12 -3.04312 0.00017 0.00917 0.00000 0.00915 -3.03397 D13 0.11504 0.00016 0.00771 0.00000 0.00769 0.12273 D14 -1.38599 -0.00027 0.00181 0.00000 0.00181 -1.38418 D15 2.75500 0.00028 0.00405 0.00000 0.00405 2.75906 D16 0.71821 -0.00012 0.00497 0.00000 0.00497 0.72317 D17 1.62816 -0.00016 -0.01101 0.00000 -0.01102 1.61714 D18 -0.51403 0.00038 -0.00877 0.00000 -0.00877 -0.52281 D19 -2.55083 -0.00001 -0.00786 0.00000 -0.00786 -2.55869 D20 -0.01682 0.00081 0.00581 0.00000 0.00580 -0.01103 D21 3.13014 -0.00010 -0.00471 0.00000 -0.00471 3.12544 D22 0.00774 -0.00074 -0.00753 0.00000 -0.00752 0.00021 D23 -3.13935 0.00020 0.00321 0.00000 0.00321 -3.13614 D24 0.00532 0.00031 0.00594 0.00000 0.00595 0.01127 D25 3.12935 0.00032 0.00754 0.00000 0.00754 3.13689 D26 0.00201 -0.00010 -0.00573 0.00000 -0.00573 -0.00372 D27 3.11153 0.00055 0.01196 0.00000 0.01197 3.12350 D28 0.01099 -0.00027 -0.00178 0.00000 -0.00178 0.00921 D29 -3.13381 -0.00029 -0.00207 0.00000 -0.00208 -3.13589 D30 1.17799 0.00117 0.00233 0.00000 0.00233 1.18033 D31 -2.98649 -0.00006 -0.00326 0.00000 -0.00326 -2.98975 D32 -0.86699 0.00007 -0.00114 0.00000 -0.00114 -0.86814 D33 -2.99217 0.00069 -0.00076 0.00000 -0.00076 -2.99292 D34 -0.87346 -0.00054 -0.00635 0.00000 -0.00635 -0.87981 D35 1.24603 -0.00041 -0.00423 0.00000 -0.00423 1.24180 D36 -0.91222 0.00063 -0.00030 0.00000 -0.00030 -0.91251 D37 1.20649 -0.00060 -0.00589 0.00000 -0.00589 1.20060 D38 -2.95720 -0.00047 -0.00377 0.00000 -0.00377 -2.96098 D39 -0.98434 -0.00054 0.00262 0.00000 0.00263 -0.98171 D40 1.15634 -0.00059 0.00168 0.00000 0.00169 1.15802 D41 -3.07101 -0.00044 0.00233 0.00000 0.00234 -3.06867 D42 -3.09130 -0.00079 0.00223 0.00000 0.00223 -3.08906 D43 -0.95062 -0.00084 0.00130 0.00000 0.00129 -0.94932 D44 1.10522 -0.00069 0.00195 0.00000 0.00194 1.10716 D45 1.07110 0.00052 -0.00055 0.00000 -0.00055 1.07055 D46 -3.07140 0.00047 -0.00149 0.00000 -0.00149 -3.07290 D47 -1.01557 0.00062 -0.00084 0.00000 -0.00084 -1.01641 D48 0.00125 -0.00021 0.00676 0.00000 0.00676 0.00802 D49 -3.11645 0.00005 0.01500 0.00000 0.01501 -3.10144 D50 2.08060 0.00019 0.00991 0.00000 0.00990 2.09051 D51 -1.03710 0.00044 0.01815 0.00000 0.01815 -1.01895 D52 -2.09997 0.00096 0.01594 0.00000 0.01594 -2.08403 D53 1.06552 0.00122 0.02419 0.00000 0.02419 1.08970 D54 1.03930 -0.00084 -0.01655 0.00000 -0.01655 1.02275 D55 3.13592 -0.00083 -0.01544 0.00000 -0.01544 3.12048 D56 -1.05575 -0.00063 -0.01485 0.00000 -0.01485 -1.07060 D57 -1.10877 0.00072 -0.00894 0.00000 -0.00894 -1.11771 D58 0.98785 0.00073 -0.00783 0.00000 -0.00784 0.98002 D59 3.07937 0.00093 -0.00724 0.00000 -0.00724 3.07213 D60 3.10667 -0.00015 -0.01431 0.00000 -0.01431 3.09236 D61 -1.07989 -0.00014 -0.01320 0.00000 -0.01320 -1.09309 D62 1.01163 0.00006 -0.01261 0.00000 -0.01261 0.99902 D63 2.23930 0.00027 -0.00443 0.00000 -0.00443 2.23487 D64 -0.86751 -0.00043 -0.02362 0.00000 -0.02362 -0.89113 D65 -1.89388 0.00043 -0.00653 0.00000 -0.00652 -1.90040 D66 1.28250 -0.00028 -0.02571 0.00000 -0.02571 1.25678 D67 0.18849 0.00032 -0.00410 0.00000 -0.00410 0.18438 D68 -2.91833 -0.00039 -0.02329 0.00000 -0.02329 -2.94162 D69 -0.01886 0.00052 0.00841 0.00000 0.00841 -0.01045 D70 3.12618 0.00054 0.00874 0.00000 0.00874 3.13492 D71 3.11378 0.00002 -0.00083 0.00000 -0.00084 3.11295 D72 -0.02436 0.00004 -0.00051 0.00000 -0.00051 -0.02487 D73 3.00933 0.00007 0.00403 0.00000 0.00403 3.01336 D74 -0.12619 -0.00005 0.00133 0.00000 0.00133 -0.12486 D75 -0.13588 0.00005 0.00369 0.00000 0.00369 -0.13220 D76 3.01178 -0.00007 0.00099 0.00000 0.00099 3.01277 D77 -3.13668 -0.00018 -0.00331 0.00000 -0.00331 -3.13999 D78 -0.00495 -0.00017 -0.00451 0.00000 -0.00451 -0.00946 D79 -0.00106 -0.00007 -0.00066 0.00000 -0.00066 -0.00172 D80 3.13067 -0.00006 -0.00186 0.00000 -0.00186 3.12881 D81 3.13406 0.00021 0.00381 0.00000 0.00381 3.13787 D82 -0.01061 0.00013 0.00216 0.00000 0.00216 -0.00845 D83 -0.00161 0.00009 0.00118 0.00000 0.00118 -0.00044 D84 3.13690 0.00001 -0.00047 0.00000 -0.00047 3.13643 D85 0.00308 0.00001 -0.00023 0.00000 -0.00023 0.00285 D86 3.13818 0.00003 0.00027 0.00000 0.00027 3.13845 D87 -3.12878 0.00000 0.00096 0.00000 0.00096 -3.12782 D88 0.00632 0.00002 0.00146 0.00000 0.00146 0.00778 D89 3.13775 0.00000 0.00041 0.00000 0.00041 3.13816 D90 -0.00244 0.00002 0.00062 0.00000 0.00062 -0.00182 D91 0.00262 -0.00002 -0.00009 0.00000 -0.00009 0.00253 D92 -3.13757 0.00000 0.00012 0.00000 0.00012 -3.13745 D93 -3.14039 0.00002 0.00010 0.00000 0.00010 -3.14029 D94 0.00252 0.00002 -0.00026 0.00000 -0.00026 0.00226 D95 -0.00019 0.00000 -0.00011 0.00000 -0.00011 -0.00030 D96 -3.14047 0.00000 -0.00048 0.00000 -0.00048 -3.14094 D97 0.00223 -0.00006 -0.00080 0.00000 -0.00080 0.00143 D98 -3.13627 0.00002 0.00087 0.00000 0.00087 -3.13540 D99 -3.14069 -0.00006 -0.00043 0.00000 -0.00043 -3.14112 D100 0.00400 0.00002 0.00123 0.00000 0.00123 0.00523 D101 -3.12391 0.00011 0.00773 0.00000 0.00772 -3.11618 D102 0.01647 0.00012 0.00106 0.00000 0.00106 0.01753 D103 -0.00489 -0.00017 -0.00010 0.00000 -0.00010 -0.00499 D104 3.13549 -0.00015 -0.00676 0.00000 -0.00676 3.12873 D105 0.00471 0.00033 -0.00727 0.00000 -0.00727 -0.00256 D106 3.12469 -0.00008 -0.00854 0.00000 -0.00854 3.11615 D107 -3.11372 0.00054 0.00070 0.00000 0.00070 -3.11301 D108 0.00627 0.00013 -0.00058 0.00000 -0.00057 0.00569 D109 3.13698 0.00021 0.00209 0.00000 0.00209 3.13907 D110 -0.00057 0.00010 0.00121 0.00000 0.00121 0.00063 D111 -0.00338 0.00020 0.00880 0.00000 0.00880 0.00542 D112 -3.14094 0.00008 0.00792 0.00000 0.00792 -3.13302 D113 -3.13261 -0.00008 -0.00249 0.00000 -0.00249 -3.13509 D114 0.00408 -0.00015 -0.00195 0.00000 -0.00195 0.00212 D115 0.00494 0.00003 -0.00160 0.00000 -0.00160 0.00334 D116 -3.14156 -0.00004 -0.00107 0.00000 -0.00107 3.14055 D117 -0.00362 -0.00008 0.00090 0.00000 0.00090 -0.00271 D118 3.13298 -0.00016 0.00071 0.00000 0.00071 3.13369 D119 -3.14024 -0.00001 0.00036 0.00000 0.00036 -3.13988 D120 -0.00364 -0.00009 0.00016 0.00000 0.00016 -0.00348 D121 3.11831 -0.00043 -0.00109 0.00000 -0.00109 3.11722 D122 -0.00201 -0.00000 0.00017 0.00000 0.00017 -0.00184 D123 -0.01840 -0.00036 -0.00090 0.00000 -0.00090 -0.01930 D124 -3.13871 0.00008 0.00036 0.00000 0.00036 -3.13835 Item Value Threshold Converged? Maximum Force 0.005915 0.000002 NO RMS Force 0.000867 0.000001 NO Maximum Displacement 0.086186 0.000006 NO RMS Displacement 0.019879 0.000004 NO Predicted change in Energy=-3.211176D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.876966 8.155362 6.736597 2 9 0 -1.845040 10.919741 2.971835 3 9 0 2.389335 9.387627 -0.057693 4 8 0 1.178491 8.330599 4.441725 5 7 0 1.092753 11.265030 4.976796 6 7 0 2.360252 11.030182 5.404148 7 7 0 2.267387 12.923965 4.143221 8 7 0 -0.471916 7.285421 6.515427 9 7 0 3.566298 3.987428 12.085313 10 6 0 3.013207 12.059649 4.880472 11 6 0 1.065485 12.383728 4.220768 12 6 0 0.026164 10.319263 5.208375 13 6 0 0.042119 9.131755 4.211901 14 6 0 -1.263229 8.290212 4.396983 15 6 0 -1.259708 7.063068 3.485759 16 6 0 -1.415834 7.873343 5.828929 17 6 0 -2.144735 7.429522 8.104492 18 6 0 -0.861058 7.029227 7.813254 19 6 0 2.803608 4.507523 11.366751 20 6 0 0.072643 6.379646 8.733772 21 6 0 -0.228101 6.239803 10.098498 22 6 0 0.659630 5.626430 10.963830 23 6 0 1.883709 5.136059 10.480855 24 6 0 2.195553 5.271113 9.119823 25 6 0 1.298253 5.884684 8.261866 26 6 0 0.147991 9.636314 2.782118 27 6 0 1.230121 9.267613 1.983167 28 6 0 1.332893 9.757861 0.689647 29 6 0 0.392536 10.615467 0.140771 30 6 0 -0.689482 10.994977 0.928825 31 6 0 -0.789174 10.504590 2.219742 32 1 0 4.074137 12.190123 5.044835 33 1 0 0.154450 12.757387 3.771747 34 1 0 1.042117 7.898599 5.303737 35 1 0 -2.110862 8.931747 4.135896 36 1 0 -2.694355 7.324476 9.028713 37 1 0 -1.163430 6.623854 10.493276 38 1 0 0.417668 5.526708 12.016719 39 1 0 3.140511 4.892453 8.744189 40 1 0 1.538617 5.983050 7.208758 41 1 0 1.989101 8.605253 2.380670 42 1 0 0.508749 10.977769 -0.873902 43 1 0 -1.452490 11.668969 0.556346 44 1 0 -0.917791 10.862828 5.146258 45 1 0 0.135793 9.936054 6.226148 46 1 0 -0.391578 6.435392 3.698346 47 1 0 -2.163638 6.468450 3.635124 48 1 0 -1.219542 7.362696 2.435132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.783314 0.000000 3 F 8.684169 5.427278 0.000000 4 O 4.663033 4.243345 4.777888 0.000000 5 N 5.340937 3.573475 5.527372 2.984047 0.000000 6 N 6.121149 4.859303 5.703555 3.100091 1.358063 7 N 7.478606 4.722406 5.492561 4.730096 2.196970 8 N 2.567096 5.258402 7.470738 2.848943 4.544542 9 N 9.353934 12.664715 13.341663 9.109840 10.469619 10 C 7.306353 5.342738 5.649282 4.179054 2.080586 11 C 6.304870 3.489161 5.388360 4.060720 1.350483 12 C 3.930152 2.977262 5.846708 2.422889 1.444202 13 C 3.981017 2.880282 4.878968 1.409259 2.497951 14 C 2.845369 3.046961 5.864271 2.442464 3.838799 15 C 3.791646 3.934547 5.592418 2.909522 5.041206 16 C 1.743073 4.198540 7.171101 2.977237 4.303799 17 C 1.712934 6.214146 9.540086 5.027090 5.913962 18 C 2.547794 6.288375 8.836228 4.149764 5.459387 19 C 8.186207 11.541278 12.430003 8.075451 9.456345 20 C 3.980210 7.582208 9.576266 4.842601 6.246797 21 C 4.689161 8.677881 10.950250 6.192657 7.295848 22 C 6.064034 9.907800 11.773379 7.079520 8.235654 23 C 6.767547 10.185280 11.375082 6.868298 8.275541 24 C 6.303103 9.275298 10.060320 5.681502 7.369389 25 C 4.991480 7.950881 9.092642 4.537656 6.307301 26 C 5.194371 2.378098 3.626292 2.349706 2.891696 27 C 6.379683 3.628168 2.350169 2.631571 3.601438 28 C 7.540327 4.081374 1.345979 4.017338 4.550700 29 C 7.761874 3.621361 2.352485 4.933210 4.929440 30 C 6.824861 2.348376 3.610527 4.788393 4.431181 31 C 5.502701 1.361194 4.066600 3.679015 3.423633 32 H 8.213354 6.399051 6.060391 4.862554 3.122350 33 H 6.257672 2.831036 5.569076 4.592819 2.135342 34 H 4.180697 4.785472 5.725132 0.973800 3.382649 35 H 2.820165 2.319013 6.168127 3.357790 4.051478 36 H 2.444896 7.094578 10.614296 6.087009 6.803543 37 H 4.403903 8.688573 11.470987 6.709608 7.553968 38 H 6.756043 10.771006 12.829092 8.113025 9.107392 39 H 7.133515 9.721316 9.911810 5.846500 7.680905 40 H 4.943607 7.332910 8.069460 3.646525 5.751501 41 H 6.546381 4.517407 2.591894 2.231697 3.823313 42 H 8.794814 4.509256 2.594485 5.975948 5.886785 43 H 7.250522 2.559302 4.510120 5.758728 5.116816 44 H 3.701071 2.364560 6.339905 3.361986 2.057370 45 H 3.536685 3.934704 6.698200 2.617035 2.059814 46 H 4.285605 4.769670 5.527839 2.570902 5.211821 47 H 3.601894 4.511701 6.548898 3.909991 5.950744 48 H 4.677390 3.651283 4.830996 3.273197 5.199517 6 7 8 9 10 6 N 0.000000 7 N 2.277053 0.000000 8 N 4.824868 6.702560 0.000000 9 N 9.782274 12.026041 7.629387 0.000000 10 C 1.326796 1.358980 6.132896 10.834038 0.000000 11 C 2.215602 1.320015 5.798430 11.772976 2.081792 12 C 2.447795 3.597514 3.340758 9.995846 3.472591 13 C 3.224782 4.397430 2.996567 10.043632 4.224560 14 C 4.653110 5.831064 2.474588 10.047322 5.721042 15 C 5.702835 6.871883 3.138303 10.329676 6.720777 16 C 4.940131 6.474296 1.306872 8.891811 6.167749 17 C 6.368008 8.083774 2.311757 7.766005 7.644393 18 C 5.673471 7.616052 1.378921 6.863272 6.994018 19 C 8.848406 11.104208 6.479284 1.169839 9.957428 20 C 6.160116 8.289642 2.457240 5.400107 7.467079 21 C 7.189174 9.293589 3.740476 4.839224 8.461943 22 C 7.937425 10.117293 4.880670 3.520336 9.161489 23 C 7.793635 10.048099 5.088551 2.593210 8.976423 24 C 6.855673 9.128958 4.237417 3.510116 8.045178 25 C 5.980849 8.213035 2.854051 4.833462 7.246040 26 C 3.702973 4.141629 4.455174 11.408074 4.299431 27 C 4.010854 4.371574 5.231385 11.635782 4.401049 28 C 4.990068 4.777516 6.581034 12.967158 5.068007 29 C 5.634450 4.986365 7.243806 14.024113 5.605207 30 C 5.415776 4.774559 6.709565 13.845022 5.518963 31 C 4.509498 4.346920 5.377416 12.600516 4.894465 32 H 2.100469 2.148436 6.847286 10.821756 1.081486 33 H 3.242458 2.151800 6.153253 12.556602 3.144615 34 H 3.399173 5.301168 2.033832 8.225479 4.623709 35 H 5.099289 5.925109 3.325462 10.948500 6.049318 36 H 7.240082 8.935390 3.355200 7.724924 8.497413 37 H 7.598111 9.580454 4.091350 5.644081 8.859782 38 H 8.819748 10.960513 5.843684 3.505418 10.017093 39 H 7.031102 9.297119 4.872710 3.487617 8.143292 40 H 5.422661 7.622659 2.493817 5.645775 6.672360 41 H 3.893514 4.672826 4.989466 10.862409 4.385277 42 H 6.545587 5.661449 8.318493 15.038441 6.368327 43 H 6.200502 5.317722 7.462417 14.734699 6.228414 44 H 3.292427 3.924248 3.856329 10.748426 4.117738 45 H 2.611708 4.220177 2.734748 9.026866 3.820996 46 H 5.620892 7.026349 2.943628 9.591585 6.679989 47 H 6.663665 7.846389 3.438824 10.506823 7.720889 48 H 5.922874 6.782621 4.148942 11.288165 6.779175 11 12 13 14 15 11 C 0.000000 12 C 2.513478 0.000000 13 C 3.409205 1.550287 0.000000 14 C 4.712837 2.537309 1.564092 0.000000 15 C 5.852878 3.901753 2.549805 1.528471 0.000000 16 C 5.393208 2.906367 2.514758 1.499179 2.484224 17 C 7.066327 4.631511 4.778305 3.906849 4.717018 18 C 6.729651 4.289160 4.266861 3.663705 4.345950 19 C 10.775934 8.911572 8.955514 8.912103 9.227751 20 C 7.576406 5.286886 5.293614 4.923673 5.457460 21 C 8.600516 6.373377 6.564178 6.146783 6.743166 22 C 9.554825 7.453135 7.632639 7.342793 7.852983 23 C 9.611810 7.623328 7.658775 7.540915 7.907326 24 C 8.710171 6.744590 6.605266 6.586604 6.847818 25 C 7.656515 5.532405 5.340745 5.223511 5.544632 26 C 3.234160 2.523486 1.519890 2.532058 3.016342 27 C 3.839809 3.599645 2.529241 3.605358 3.649253 28 C 4.408571 4.737258 3.803206 4.757960 4.669233 29 C 4.497331 5.089458 4.347217 5.124813 5.151543 30 C 3.980632 4.391275 3.845182 4.435433 4.724720 31 C 3.312857 3.103393 2.558206 3.141429 3.697063 32 H 3.125469 4.462392 5.128797 6.642024 7.560907 33 H 1.082232 2.832810 3.653979 4.728255 5.874258 34 H 4.614081 2.626950 1.926856 2.508023 3.049845 35 H 4.691754 2.764469 2.163587 1.094631 2.153858 36 H 7.927721 5.564616 5.827197 4.943045 5.731570 37 H 8.802759 6.557542 6.870123 6.320720 7.021928 38 H 10.402655 8.335190 8.605381 8.277846 8.829002 39 H 8.993679 7.186890 6.936378 7.059454 7.191980 40 H 7.079591 5.009170 4.597282 4.591232 4.780981 41 H 4.303011 3.845370 2.724215 3.839585 3.762222 42 H 5.314352 6.136824 5.430553 6.176172 6.120373 43 H 4.503228 5.064533 4.694081 5.118820 5.461955 44 H 2.665154 1.091042 2.188850 2.701684 4.160811 45 H 3.298027 1.093037 2.170913 2.830531 4.208469 46 H 6.146434 4.187976 2.778886 2.165230 1.092162 47 H 6.764667 4.700969 3.505885 2.170249 1.092232 48 H 5.798328 4.240748 2.806825 2.170496 1.093255 16 17 18 19 20 16 C 0.000000 17 C 2.430322 0.000000 18 C 2.226624 1.375821 0.000000 19 C 7.733041 6.608064 5.693515 0.000000 20 C 3.589542 2.532785 1.463252 4.230319 0.000000 21 C 4.723175 3.010810 2.499232 3.714906 1.404450 22 C 5.976904 4.392200 3.769146 2.451722 2.425912 23 C 6.326147 5.209169 4.270121 1.423405 2.806915 24 C 5.535675 4.952548 3.760447 2.449794 2.425825 25 C 4.152134 3.776964 2.484724 3.715236 1.403496 26 C 3.851840 6.201144 5.755642 10.346629 6.784817 27 C 4.871852 7.227645 6.585842 10.638890 7.433086 28 C 6.125286 8.514399 7.937547 11.988729 8.815243 29 C 6.568454 8.944767 8.561520 13.005495 9.585624 30 C 5.855187 8.143736 7.946823 12.776504 9.099413 31 C 4.510254 6.776715 6.585643 11.512631 7.758252 32 H 7.027743 8.408281 7.658664 10.030115 7.961271 33 H 5.527357 7.241898 7.083563 11.522257 8.081087 34 H 2.513561 4.268523 3.267348 7.166756 3.874563 35 H 2.114153 4.243534 4.324876 9.798522 5.693977 36 H 3.489196 1.080417 2.219344 6.605243 2.938702 37 H 4.835397 2.705245 2.727320 4.580307 2.164110 38 H 6.867108 5.048973 4.643470 2.674679 3.409440 39 H 6.176142 5.897437 4.630874 2.671986 3.409350 40 H 3.769074 4.057303 2.686698 4.589803 2.152217 41 H 4.900996 7.157729 6.334054 9.909817 6.999146 42 H 7.633441 10.012123 9.640230 14.034389 10.660221 43 H 6.496788 8.684850 8.633639 13.647914 9.857650 44 H 3.106624 4.695118 4.670395 9.640190 5.826675 45 H 2.611533 3.874492 3.458650 7.938009 4.352034 46 H 2.766981 4.845201 4.183960 8.528208 5.057086 47 H 2.710298 4.571572 4.412251 9.396640 5.568218 48 H 3.437608 5.744745 5.400362 10.203508 6.504537 21 22 23 24 25 21 C 0.000000 22 C 1.383147 0.000000 23 C 2.413337 1.404314 0.000000 24 C 2.787520 2.426040 1.402817 0.000000 25 C 2.414349 2.788395 2.413941 1.384813 0.000000 26 C 8.075094 9.125862 9.084909 7.963290 6.739842 27 C 8.783657 9.707522 9.471411 8.236257 7.132384 28 C 10.165624 11.094181 10.841228 9.588689 8.505363 29 C 10.894400 11.920589 11.796816 10.603602 9.442077 30 C 10.339606 11.460486 11.497371 10.400890 9.156401 31 C 8.976525 10.117043 10.208399 9.160185 7.887214 32 H 8.913757 9.474989 9.171047 8.246654 7.603511 33 H 9.091371 10.140603 10.299860 9.424029 8.288758 34 H 5.230181 6.111113 5.928108 4.774580 3.587755 35 H 6.807640 8.075979 8.403711 7.535581 6.158756 36 H 2.898855 4.228150 5.277931 5.304319 4.313000 37 H 1.085443 2.130687 3.390981 3.872861 3.403740 38 H 2.145948 1.084926 2.158880 3.408550 3.873306 39 H 3.872603 3.408856 2.157523 1.085095 2.147341 40 H 3.396736 3.873030 3.397514 2.142566 1.084660 41 H 8.371153 9.182130 8.812458 7.521655 6.516689 42 H 11.974340 12.991978 12.843154 11.631241 10.489284 43 H 11.046612 12.218390 12.341192 11.294863 10.019959 44 H 6.809752 7.984502 8.312775 7.533221 6.276925 45 H 5.365611 6.425955 6.648135 5.863245 4.680711 46 H 6.405226 7.385575 7.271013 6.118922 4.897399 47 H 6.750836 7.898720 8.063519 7.107608 5.807944 48 H 7.808394 8.904190 8.906276 7.792476 6.517257 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.407738 1.387119 0.000000 29 C 2.827589 2.431601 1.386011 0.000000 30 C 2.445818 2.789319 2.382785 1.391337 0.000000 31 C 1.395868 2.379838 2.720655 2.393920 1.384517 32 H 5.201582 5.099343 5.691922 6.331159 6.407962 33 H 3.274219 4.066277 4.459286 4.222381 3.449713 34 H 3.190247 3.596627 4.983095 5.870225 5.632571 35 H 2.726086 3.988635 4.941513 5.006290 4.069711 36 H 7.241786 8.295601 9.574973 9.967700 9.115936 37 H 8.381927 9.227161 10.590787 11.203944 10.526637 38 H 10.111352 10.739022 12.126122 12.920303 12.412459 39 H 8.185699 8.276655 9.582031 10.692196 10.629655 40 H 5.905533 6.179832 7.535936 8.528144 8.337950 41 H 2.148007 1.082950 2.149110 3.406924 3.872137 42 H 3.911027 3.407030 2.147574 1.083665 2.164689 43 H 3.412812 3.872819 3.380601 2.164876 1.084060 44 H 2.868690 4.142870 5.113503 5.180062 4.225675 45 H 3.457071 4.432522 5.667244 6.128568 5.464800 46 H 3.372908 3.686899 4.802591 5.544746 5.343109 47 H 4.013304 4.699135 5.632210 5.995188 5.476006 48 H 2.675796 3.135894 3.911325 4.294579 3.967795 31 32 33 34 35 31 C 0.000000 32 H 5.871453 0.000000 33 H 2.893828 4.160107 0.000000 34 H 4.433490 5.260927 5.171341 0.000000 35 H 2.809331 7.049638 4.460915 3.517459 0.000000 36 H 7.752736 9.238954 8.078855 5.307192 5.182995 37 H 9.146121 9.386211 9.194345 5.781066 6.829368 38 H 11.055158 10.313972 10.969574 7.147022 8.949587 39 H 9.460809 8.234856 9.772355 5.027612 8.070265 40 H 7.124129 7.045507 7.721439 2.746807 5.608564 41 H 3.369301 4.929143 4.747764 3.152849 4.471813 42 H 3.388088 7.015215 4.987447 6.923077 6.012208 43 H 2.136037 7.138749 3.755757 6.555644 4.554011 44 H 2.951164 5.166366 2.574555 3.557062 2.484618 45 H 4.150914 4.689017 3.739566 2.413191 3.228815 46 H 4.347726 7.407602 6.345956 2.602640 3.062544 47 H 4.492536 8.581064 6.703949 3.886703 2.514237 48 H 3.178538 7.624804 5.725128 3.692044 2.479712 36 37 38 39 40 36 H 0.000000 37 H 2.231489 0.000000 38 H 4.673845 2.454481 0.000000 39 H 6.327823 4.957920 4.304139 0.000000 40 H 4.798928 4.301134 4.957950 2.472451 0.000000 41 H 8.232352 8.926297 10.237201 7.456876 5.512651 42 H 11.030331 12.286802 13.996087 11.681820 9.557052 43 H 9.601971 11.148063 13.136400 11.578324 9.248296 44 H 5.545230 6.827873 8.801185 8.065997 5.839528 45 H 4.762819 5.555810 7.283714 6.388017 4.308095 46 H 5.874186 6.841224 8.406896 6.349554 4.031533 47 H 5.486825 6.932447 8.820496 7.531289 5.168478 48 H 6.756615 8.092139 9.892326 8.057069 5.683165 41 42 43 44 45 41 H 0.000000 42 H 4.290980 0.000000 43 H 4.955710 2.523852 0.000000 44 H 4.603818 6.187936 4.690741 0.000000 45 H 4.471408 7.185749 6.137776 1.770625 0.000000 46 H 3.480259 6.507629 6.195808 4.687807 4.350004 47 H 4.835785 6.914255 6.085228 4.811052 4.901537 48 H 3.441265 5.196677 4.704051 4.437588 4.778170 46 47 48 46 H 0.000000 47 H 1.773496 0.000000 48 H 1.772322 1.769456 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2416959 0.0699347 0.0647033 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8851034616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.030425 0.003649 -0.003649 Rot= 1.000000 -0.000137 -0.000313 0.000676 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= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 858. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1274 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 858. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2589 2473. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28495688 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000151148 -0.000308193 0.000145040 2 9 0.000567662 -0.000169093 0.000615799 3 9 0.000581445 -0.000358926 -0.000469487 4 8 0.000081641 -0.000423835 0.001543764 5 7 -0.000626598 -0.000146028 -0.001840252 6 7 -0.000068574 0.000736792 0.000488950 7 7 0.001838730 0.001270947 -0.000390084 8 7 0.000330760 0.000275987 -0.000093178 9 7 -0.001354314 0.000877642 -0.000721373 10 6 0.000796544 -0.000626633 -0.000108382 11 6 -0.001723290 -0.000690657 0.000492117 12 6 0.000366511 -0.000645535 0.000854350 13 6 0.000005076 -0.000294933 -0.000444054 14 6 -0.000081927 -0.000374448 -0.000486141 15 6 -0.000457336 0.000505976 -0.000166996 16 6 0.000134685 0.000395604 0.000511849 17 6 0.000273581 -0.000003450 -0.000219725 18 6 -0.000572264 0.000018783 -0.000176958 19 6 0.001795309 -0.001193227 0.000727779 20 6 0.000144204 -0.000162144 0.000356893 21 6 0.000023544 0.000037101 -0.000346560 22 6 0.000023102 -0.000087234 0.000449993 23 6 -0.000555415 0.000304415 0.000023841 24 6 0.000425987 -0.000165504 -0.000302177 25 6 -0.000077156 0.000057724 -0.000015341 26 6 -0.000364121 0.000662101 0.000832421 27 6 0.000773601 0.000090542 -0.000809648 28 6 -0.000127068 -0.000064904 0.000755112 29 6 -0.000643661 0.000371113 0.000028378 30 6 0.000362740 -0.000056750 -0.000623641 31 6 -0.000252603 -0.000504168 0.000318891 32 1 -0.000082375 -0.000000321 0.000026937 33 1 0.000053485 0.000014573 0.000293329 34 1 -0.000145973 0.000088306 -0.000655747 35 1 -0.000089351 -0.000073093 -0.000128880 36 1 0.000027500 0.000049295 0.000047656 37 1 -0.000071269 0.000104735 -0.000064812 38 1 0.000061560 -0.000013737 -0.000108154 39 1 -0.000133639 0.000016138 0.000088665 40 1 -0.000068770 0.000079835 0.000080880 41 1 -0.000221312 0.000254500 -0.000355235 42 1 0.000000829 0.000054428 -0.000043235 43 1 0.000031836 -0.000017930 0.000025616 44 1 -0.000862385 0.000312406 -0.000208827 45 1 -0.000204487 -0.000088705 -0.000183440 46 1 0.000066721 -0.000019116 0.000011677 47 1 -0.000015538 -0.000092641 0.000110306 48 1 0.000183518 0.000002264 0.000132082 ------------------------------------------------------------------- Cartesian Forces: Max 0.001840252 RMS 0.000515316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002297731 RMS 0.000369651 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 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 DE= -3.22D-04 DEPred=-3.21D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 8.4090D-02 3.1097D-01 Trust test= 1.00D+00 RLast= 1.04D-01 DXMaxT set to 8.41D-02 ITU= 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 ITU= 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00000 0.00000 0.00012 0.00228 0.00329 Eigenvalues --- 0.00674 0.00777 0.00825 0.01001 0.01195 Eigenvalues --- 0.01560 0.01612 0.01780 0.01834 0.01886 Eigenvalues --- 0.02001 0.02046 0.02115 0.02130 0.02143 Eigenvalues --- 0.02160 0.02176 0.02183 0.02192 0.02210 Eigenvalues --- 0.02219 0.02230 0.02235 0.02241 0.02248 Eigenvalues --- 0.02264 0.02444 0.02558 0.02844 0.03320 Eigenvalues --- 0.03537 0.04345 0.04817 0.05068 0.05135 Eigenvalues --- 0.05387 0.05440 0.05606 0.05815 0.05914 Eigenvalues --- 0.07274 0.07793 0.08910 0.09176 0.11933 Eigenvalues --- 0.12697 0.14284 0.15104 0.15559 0.15733 Eigenvalues --- 0.15858 0.15964 0.15992 0.15999 0.16002 Eigenvalues --- 0.16009 0.16035 0.16052 0.16117 0.16403 Eigenvalues --- 0.17311 0.18455 0.18786 0.19635 0.21503 Eigenvalues --- 0.21624 0.22128 0.22678 0.23099 0.23363 Eigenvalues --- 0.23551 0.23770 0.24415 0.24630 0.24952 Eigenvalues --- 0.25009 0.25147 0.25227 0.25680 0.25984 Eigenvalues --- 0.28174 0.29233 0.29587 0.30205 0.30303 Eigenvalues --- 0.31514 0.33159 0.33371 0.34351 0.34404 Eigenvalues --- 0.34515 0.34524 0.34642 0.35190 0.35267 Eigenvalues --- 0.35314 0.35396 0.35476 0.35494 0.35515 Eigenvalues --- 0.35853 0.36003 0.36025 0.36828 0.37350 Eigenvalues --- 0.38127 0.38732 0.39438 0.40972 0.41623 Eigenvalues --- 0.42291 0.43217 0.43737 0.44528 0.45320 Eigenvalues --- 0.45876 0.46678 0.46695 0.47039 0.47192 Eigenvalues --- 0.47990 0.48400 0.49260 0.50520 0.50777 Eigenvalues --- 0.51806 0.53159 0.53390 0.55341 0.57255 Eigenvalues --- 0.62621 0.63215 1.26765 Eigenvalue 1 is 2.82D-07 Eigenvector: D30 D16 D33 D31 D32 1 -0.27917 -0.27195 -0.26667 -0.26625 -0.26125 D14 D15 D34 D35 D36 1 -0.25986 -0.25890 -0.25376 -0.24875 -0.24250 Eigenvalue 2 is 2.61D-06 Eigenvector: D65 D63 D67 D66 D64 1 0.30779 0.29359 0.29214 0.27510 0.26090 D68 D15 D16 D7 D14 1 0.25945 0.21857 0.21029 -0.20807 0.20526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 RFO step: Lambda=-3.85579875D-04. DidBck=T Rises=F RFO-DIIS coefs: -2.00000 1.07466 1.92534 Iteration 1 RMS(Cart)= 0.14510868 RMS(Int)= 0.01016601 Iteration 2 RMS(Cart)= 0.02036484 RMS(Int)= 0.00017253 Iteration 3 RMS(Cart)= 0.00037549 RMS(Int)= 0.00005613 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00005613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29393 0.00008 0.00003 0.00734 0.00733 3.30126 R2 3.23698 -0.00011 -0.00003 -0.00191 -0.00193 3.23505 R3 2.57228 -0.00015 -0.00003 0.00531 0.00529 2.57757 R4 2.54353 0.00082 0.00007 -0.00012 -0.00006 2.54347 R5 2.66311 0.00028 -0.00001 0.00290 0.00289 2.66600 R6 1.84021 -0.00060 -0.00008 -0.00142 -0.00149 1.83872 R7 2.56637 0.00042 0.00003 0.00231 0.00236 2.56873 R8 2.55204 -0.00004 -0.00002 0.00322 0.00322 2.55527 R9 2.72915 0.00067 0.00012 0.00452 0.00464 2.73378 R10 2.50728 0.00005 -0.00002 0.00155 0.00151 2.50879 R11 2.56810 0.00037 0.00005 -0.00025 -0.00023 2.56787 R12 2.49447 0.00230 0.00017 0.00453 0.00470 2.49917 R13 2.46963 0.00001 0.00001 -0.00092 -0.00093 2.46870 R14 2.60578 0.00000 -0.00001 0.00063 0.00064 2.60643 R15 2.21068 -0.00172 -0.00006 -0.00201 -0.00206 2.20861 R16 2.04371 -0.00008 -0.00001 0.00024 0.00022 2.04394 R17 2.04512 -0.00016 -0.00001 -0.00047 -0.00048 2.04464 R18 2.92962 -0.00025 0.00004 0.01358 0.01362 2.94324 R19 2.06177 0.00091 0.00005 -0.00002 0.00003 2.06180 R20 2.06554 -0.00016 -0.00000 -0.00097 -0.00098 2.06456 R21 2.95571 -0.00000 0.00002 0.01191 0.01193 2.96763 R22 2.87218 -0.00012 -0.00006 0.00467 0.00461 2.87679 R23 2.88839 -0.00037 -0.00006 -0.00114 -0.00121 2.88719 R24 2.83304 0.00026 -0.00005 -0.00008 -0.00012 2.83291 R25 2.06855 0.00006 -0.00001 0.00065 0.00065 2.06920 R26 2.06389 0.00007 -0.00001 0.00081 0.00080 2.06469 R27 2.06402 0.00008 0.00002 -0.00108 -0.00106 2.06296 R28 2.06595 -0.00012 -0.00001 -0.00051 -0.00052 2.06544 R29 2.59992 -0.00027 -0.00002 -0.00044 -0.00042 2.59951 R30 2.04169 0.00002 0.00000 0.00003 0.00003 2.04172 R31 2.76515 0.00029 0.00003 0.00225 0.00229 2.76743 R32 2.68985 0.00043 0.00004 -0.00025 -0.00021 2.68964 R33 2.65403 -0.00023 0.00001 0.00176 0.00176 2.65579 R34 2.65222 -0.00003 0.00001 0.00381 0.00382 2.65604 R35 2.61377 0.00025 0.00002 -0.00081 -0.00079 2.61297 R36 2.05119 0.00008 0.00001 -0.00062 -0.00061 2.05058 R37 2.65377 0.00009 0.00001 0.00261 0.00262 2.65639 R38 2.05021 -0.00012 -0.00001 -0.00010 -0.00011 2.05011 R39 2.65094 0.00021 0.00003 0.00199 0.00201 2.65295 R40 2.61692 0.00013 0.00000 -0.00155 -0.00155 2.61537 R41 2.05053 -0.00015 -0.00002 0.00030 0.00028 2.05081 R42 2.04971 -0.00009 -0.00000 -0.00132 -0.00132 2.04839 R43 2.63565 0.00101 0.00003 0.00106 0.00108 2.63673 R44 2.63781 -0.00095 0.00002 -0.00433 -0.00431 2.63350 R45 2.62128 -0.00012 -0.00003 0.00234 0.00230 2.62358 R46 2.04648 -0.00044 -0.00001 -0.00086 -0.00087 2.04561 R47 2.61918 0.00057 0.00004 0.00273 0.00277 2.62196 R48 2.62925 -0.00030 -0.00005 -0.00037 -0.00041 2.62883 R49 2.04783 0.00006 0.00000 0.00047 0.00047 2.04830 R50 2.61636 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3.14055 -0.00002 -0.00002 -0.01054 -0.01053 3.13003 D117 -0.00271 -0.00005 0.00002 -0.00080 -0.00075 -0.00347 D118 3.13369 -0.00008 0.00002 -0.00121 -0.00122 3.13246 D119 -3.13988 -0.00002 0.00001 -0.00367 -0.00363 3.13968 D120 -0.00348 -0.00004 0.00000 -0.00408 -0.00410 -0.00758 D121 3.11722 -0.00018 -0.00002 -0.00712 -0.00731 3.10990 D122 -0.00184 0.00003 0.00001 0.02095 0.02097 0.01913 D123 -0.01930 -0.00015 -0.00002 -0.00672 -0.00685 -0.02615 D124 -3.13835 0.00005 0.00001 0.02136 0.02143 -3.11692 Item Value Threshold Converged? Maximum Force 0.002298 0.000002 NO RMS Force 0.000370 0.000001 NO Maximum Displacement 1.154164 0.000006 NO RMS Displacement 0.156921 0.000004 NO Predicted change in Energy=-2.838042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.862685 8.129430 6.697199 2 9 0 -1.681430 10.974951 3.106717 3 9 0 2.373787 9.342417 -0.110801 4 8 0 1.222152 8.225945 4.441611 5 7 0 1.064222 11.274032 4.962278 6 7 0 2.402717 11.057121 5.057726 7 7 0 1.974998 13.070543 4.081225 8 7 0 -0.460706 7.234274 6.502661 9 7 0 3.494432 3.978051 12.150809 10 6 0 2.891321 12.163024 4.509314 11 6 0 0.833969 12.475338 4.385854 12 6 0 0.104853 10.232609 5.258694 13 6 0 0.112442 9.069243 4.223169 14 6 0 -1.222640 8.256966 4.377854 15 6 0 -1.244696 7.051433 3.439515 16 6 0 -1.388362 7.836201 5.807131 17 6 0 -2.131813 7.449144 8.087768 18 6 0 -0.858644 7.012060 7.804441 19 6 0 2.734112 4.500790 11.433434 20 6 0 0.059517 6.365528 8.744456 21 6 0 -0.231990 6.305400 10.117958 22 6 0 0.636887 5.693695 11.002719 23 6 0 1.833521 5.129169 10.527982 24 6 0 2.140598 5.187533 9.159338 25 6 0 1.260148 5.798485 8.283562 26 6 0 0.230398 9.607693 2.804140 27 6 0 1.268776 9.211642 1.960474 28 6 0 1.365945 9.748156 0.683686 29 6 0 0.465490 10.686804 0.200759 30 6 0 -0.575794 11.089105 1.030874 31 6 0 -0.674865 10.537778 2.296671 32 1 0 3.958228 12.324009 4.434078 33 1 0 -0.169380 12.846232 4.223361 34 1 0 1.074229 7.787286 5.297440 35 1 0 -2.049925 8.925986 4.119061 36 1 0 -2.680579 7.377080 9.015665 37 1 0 -1.143138 6.751728 10.502772 38 1 0 0.400549 5.654644 12.060813 39 1 0 3.064692 4.753024 8.791910 40 1 0 1.493555 5.840450 7.225860 41 1 0 2.000126 8.493629 2.308863 42 1 0 0.581591 11.090044 -0.798632 43 1 0 -1.304254 11.825123 0.710935 44 1 0 -0.878435 10.701610 5.318622 45 1 0 0.333111 9.817404 6.243123 46 1 0 -0.401418 6.388067 3.645837 47 1 0 -2.169954 6.485455 3.563278 48 1 0 -1.185017 7.376677 2.397756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.731163 0.000000 3 F 8.674147 5.427926 0.000000 4 O 4.667214 4.215420 4.826720 0.000000 5 N 5.321567 3.327336 5.584105 3.096267 0.000000 6 N 6.243693 4.526968 5.445614 3.128720 1.359312 7 N 7.393313 4.325579 5.624147 4.915972 2.198458 8 N 2.570730 5.197621 7.497767 2.839605 4.584521 9 N 9.348195 12.551563 13.430538 9.090632 10.526739 10 C 7.359708 4.928371 5.437750 4.276833 2.081771 11 C 6.155849 3.196027 5.692639 4.267451 1.352189 12 C 3.911386 2.893593 5.896777 2.437762 1.446656 13 C 3.981891 2.845376 4.896080 1.410789 2.512620 14 C 2.843479 3.035411 5.853248 2.445820 3.830663 15 C 3.793740 3.961752 5.562983 2.910157 5.047797 16 C 1.746950 4.150888 7.172473 2.971755 4.306695 17 C 1.711913 6.119234 9.544708 5.014675 5.883290 18 C 2.547682 6.200813 8.861728 4.136648 5.471719 19 C 8.180653 11.434420 12.523599 8.065258 9.515314 20 C 3.980186 7.487441 9.624619 4.829839 6.277556 21 C 4.685001 8.547694 10.983672 6.166355 7.276572 22 C 6.059482 9.778196 11.825410 7.057122 8.234665 23 C 6.762457 10.079842 11.455437 6.856217 8.326357 24 C 6.304739 9.205233 10.161345 5.686163 7.471236 25 C 4.994758 7.889765 9.179595 4.544732 6.407100 26 C 5.187324 2.369817 3.627860 2.360957 2.851230 27 C 6.377830 3.623099 2.351240 2.670171 3.647756 28 C 7.527544 4.081985 1.345949 4.057068 4.552548 29 C 7.734381 3.624485 2.355003 4.961168 4.834809 30 C 6.789461 2.354695 3.613083 4.802439 4.263776 31 C 5.472782 1.363991 4.064367 3.680219 3.266796 32 H 8.321122 5.948747 5.661825 4.927504 3.123574 33 H 5.968415 2.652335 6.126122 4.830222 2.130630 34 H 4.192336 4.749119 5.775496 0.973009 3.502832 35 H 2.818133 2.314926 6.134686 3.361635 3.990269 36 H 2.444275 6.989896 10.616099 6.072385 6.755718 37 H 4.397419 8.533873 11.477298 6.671251 7.484701 38 H 6.748454 10.621494 12.870180 8.083246 9.077841 39 H 7.135947 9.672615 10.039828 5.863552 7.822500 40 H 4.949318 7.308281 8.177113 3.676451 5.901860 41 H 6.560264 4.510807 2.591300 2.285938 3.955650 42 H 8.764459 4.515115 2.596012 6.006124 5.784019 43 H 7.205707 2.569986 4.512988 5.766694 4.897683 44 H 3.528999 2.368975 6.473252 3.363114 2.056347 45 H 3.642603 3.903246 6.690465 2.562925 2.072885 46 H 4.289637 4.792555 5.526507 2.578184 5.268185 47 H 3.606104 4.539017 6.504358 3.912436 5.945382 48 H 4.676154 3.700895 4.777246 3.270025 5.179308 6 7 8 9 10 6 N 0.000000 7 N 2.278237 0.000000 8 N 4.990110 6.771857 0.000000 9 N 10.080521 12.251541 7.625462 0.000000 10 C 1.327595 1.358859 6.285069 11.213829 0.000000 11 C 2.218946 1.322503 5.798777 11.814248 2.084581 12 C 2.449569 3.596907 3.295046 9.905049 3.471667 13 C 3.145394 4.415842 2.981895 10.010273 4.168396 14 C 4.631016 5.786484 2.478154 10.048816 5.674437 15 C 5.654004 6.856231 3.167165 10.382276 6.661791 16 C 5.030727 6.456723 1.306378 8.886464 6.222652 17 C 6.539161 8.032335 2.313294 7.759602 7.762595 18 C 5.877367 7.654873 1.379261 6.858964 7.173041 19 C 9.151227 11.316885 6.480070 1.168747 10.328503 20 C 6.410430 8.388803 2.459877 5.394620 7.717933 21 C 7.424721 9.331671 3.739717 4.840997 8.690438 22 C 8.199235 10.203701 4.881456 3.525210 9.439227 23 C 8.086303 10.229668 5.089022 2.591768 9.317640 24 C 7.165473 9.378513 4.244274 3.499230 8.416875 25 C 6.274132 8.429322 2.862592 4.823029 7.577138 26 C 3.449415 4.082389 4.448574 11.388899 4.064215 27 C 3.779495 4.459535 5.247148 11.669916 4.223730 28 C 4.681935 4.790874 6.596722 13.012282 4.774284 29 C 5.242147 4.797795 7.245121 14.035154 5.160186 30 C 5.008800 4.442665 6.694283 13.812558 5.027298 31 C 4.167091 4.076923 5.352509 12.550581 4.500543 32 H 2.100847 2.148260 7.050633 11.376206 1.081604 33 H 3.242339 2.160758 6.064170 12.446388 3.149037 34 H 3.537537 5.495759 2.028401 8.205871 4.803129 35 H 5.024823 5.777438 3.327020 10.942163 5.920019 36 H 7.419427 8.856558 3.356102 7.714485 8.617339 37 H 7.794744 9.533439 4.086496 5.649457 9.026656 38 H 9.068554 11.006737 5.842092 3.520110 10.275607 39 H 7.356901 9.620764 4.881157 3.473824 8.560303 40 H 5.721979 7.899035 2.506970 5.632686 7.021988 41 H 3.780188 4.908160 5.022909 10.931025 4.370431 42 H 6.133067 5.447657 8.322394 15.058324 5.887311 43 H 5.764205 4.864506 7.438519 14.679055 5.669631 44 H 3.310651 3.909612 3.687664 10.535985 4.123320 45 H 2.687998 4.237039 2.714787 8.887786 3.879750 46 H 5.626426 7.105800 2.980105 9.660247 6.703570 47 H 6.636477 7.798223 3.481699 10.588580 7.664612 48 H 5.787309 6.726059 4.170750 11.338869 6.632068 11 12 13 14 15 11 C 0.000000 12 C 2.514616 0.000000 13 C 3.485477 1.557495 0.000000 14 C 4.693013 2.537968 1.570403 0.000000 15 C 5.885164 3.905199 2.554896 1.527833 0.000000 16 C 5.336700 2.876325 2.506340 1.499113 2.498420 17 C 6.911054 4.555658 4.753581 3.904182 4.748832 18 C 6.663264 4.216763 4.242702 3.663848 4.382141 19 C 10.810751 8.825767 8.929268 8.918853 9.286518 20 C 7.544996 5.206429 5.268293 4.928354 5.505800 21 C 8.488899 6.256906 6.519662 6.143191 6.795861 22 C 9.476942 7.340207 7.591553 7.342823 7.911123 23 C 9.627618 7.536497 7.631315 7.546344 7.963471 24 C 8.809400 6.694182 6.599004 6.602680 6.902950 25 C 7.743004 5.490536 5.338715 5.240507 5.595436 26 C 3.330091 2.535965 1.522329 2.532263 3.018952 27 C 4.089406 3.643535 2.545029 3.600317 3.629271 28 C 4.628885 4.770299 3.815774 4.750926 4.656432 29 C 4.566142 5.091077 4.349820 5.118791 5.160446 30 C 3.894222 4.367073 3.839825 4.431895 4.748871 31 C 3.224191 3.078095 2.547124 3.135838 3.712869 32 H 3.128293 4.461216 5.042624 6.586759 7.473930 33 H 1.081978 2.824560 3.787488 4.711113 5.945621 34 H 4.781898 2.630741 1.929380 2.518302 3.061173 35 H 4.581040 2.765700 2.169607 1.094972 2.150378 36 H 7.731717 5.479737 5.799345 4.940555 5.767257 37 H 8.607285 6.416726 6.810343 6.307669 7.070342 38 H 10.276902 8.204513 8.554014 8.272526 8.887330 39 H 9.166438 7.160316 6.943985 7.081153 7.245802 40 H 7.247236 5.008922 4.620469 4.618269 4.827102 41 H 4.639808 3.913772 2.749409 3.837049 3.726550 42 H 5.372302 6.136259 5.433436 6.170704 6.132504 43 H 4.301141 5.020339 4.683769 5.117099 5.498801 44 H 2.635999 1.091058 2.201471 2.641933 4.121769 45 H 3.280993 1.092519 2.165330 2.886964 4.242675 46 H 6.255292 4.199777 2.790353 2.168649 1.092585 47 H 6.751214 4.700037 3.510093 2.167761 1.091673 48 H 5.833111 4.243239 2.807190 2.167282 1.092981 16 17 18 19 20 16 C 0.000000 17 C 2.429782 0.000000 18 C 2.224648 1.375601 0.000000 19 C 7.731432 6.600264 5.690690 0.000000 20 C 3.589862 2.531282 1.464463 4.226264 0.000000 21 C 4.718451 3.006518 2.498885 3.712795 1.405382 22 C 5.973785 4.386826 3.768778 2.450895 2.425793 23 C 6.324159 5.202000 4.267400 1.423294 2.802970 24 C 5.541326 4.951428 3.762990 2.448547 2.427076 25 C 4.159279 3.777355 2.488292 3.711910 1.405516 26 C 3.844024 6.177063 5.738147 10.335074 6.769652 27 C 4.873293 7.225935 6.596667 10.680650 7.455540 28 C 6.123028 8.505305 7.946079 12.040092 8.838831 29 C 6.556989 8.912539 8.548278 13.022534 9.582954 30 C 5.835604 8.091370 7.910974 12.750475 9.067256 31 C 4.486750 6.723032 6.542170 11.469384 7.714980 32 H 7.114191 8.614080 7.923282 10.568453 8.323629 33 H 5.393945 6.921946 6.880173 11.404464 7.905201 34 H 2.515260 4.263682 3.259145 7.155884 3.864318 35 H 2.115391 4.235376 4.320219 9.796398 5.692097 36 H 3.489314 1.080431 2.218052 6.590715 2.933414 37 H 4.825481 2.701132 2.725748 4.578855 2.164996 38 H 6.860608 5.041644 4.641643 2.677778 3.408795 39 H 6.184220 5.896486 4.633671 2.674051 3.410792 40 H 3.781701 4.058827 2.690774 4.586648 2.153673 41 H 4.914462 7.180502 6.369379 9.986956 7.050648 42 H 7.622618 9.979320 9.628972 14.059696 10.661339 43 H 6.472232 8.616944 8.583821 13.598759 9.808390 44 H 2.951141 4.451704 4.448873 9.428233 5.605149 45 H 2.660587 3.884228 3.424610 7.808361 4.271647 46 H 2.782506 4.883739 4.229941 8.604651 5.119461 47 H 2.733181 4.626139 4.470381 9.483043 5.641766 48 H 3.446208 5.768701 5.428785 10.260301 6.546135 21 22 23 24 25 21 C 0.000000 22 C 1.382727 0.000000 23 C 2.412048 1.405703 0.000000 24 C 2.792445 2.432159 1.403883 0.000000 25 C 2.418356 2.791640 2.411258 1.383994 0.000000 26 C 8.038089 9.094027 9.071103 7.973408 6.752371 27 C 8.788804 9.723036 9.507245 8.293200 7.185482 28 C 10.169142 11.110924 10.884109 9.655882 8.565583 29 C 10.864346 11.901381 11.807216 10.644440 9.479390 30 C 10.275073 11.402576 11.468247 10.405732 9.163123 31 C 8.904026 10.048936 10.163637 9.145936 7.877057 32 H 9.278366 9.906535 9.665183 8.749923 8.042427 33 H 8.805264 9.887798 10.164296 9.399762 8.258300 34 H 5.209567 6.092997 5.916137 4.775994 3.592606 35 H 6.794051 8.065446 8.400669 7.545920 6.170973 36 H 2.891217 4.217552 5.264723 5.297028 4.307814 37 H 1.085119 2.130228 3.390256 3.877427 3.407250 38 H 2.144359 1.084870 2.163124 3.415336 3.876497 39 H 3.877678 3.415666 2.161298 1.085243 2.146576 40 H 3.399693 3.875575 3.394923 2.140865 1.083961 41 H 8.411459 9.234782 8.882638 7.607826 6.596089 42 H 11.946827 12.976731 12.860465 11.680382 10.533152 43 H 10.959433 12.136032 12.290478 11.282736 10.012053 44 H 6.540503 7.725566 8.095939 7.366865 6.115966 45 H 5.260024 6.304841 6.526162 5.762554 4.601576 46 H 6.474866 7.462168 7.344637 6.188847 4.961542 47 H 6.837539 7.990652 8.147050 7.182015 5.875253 48 H 7.852223 8.955287 8.958987 7.846723 6.565990 26 27 28 29 30 26 C 0.000000 27 C 1.395299 0.000000 28 C 2.409465 1.388336 0.000000 29 C 2.827957 2.432688 1.387479 0.000000 30 C 2.447243 2.791319 2.385170 1.391119 0.000000 31 C 1.393586 2.376847 2.718479 2.390704 1.384203 32 H 4.892013 4.799865 5.236449 5.727185 5.802080 33 H 3.558390 4.516547 4.948191 4.609503 3.666693 34 H 3.200388 3.633453 5.021637 5.895246 5.641646 35 H 2.719120 3.969241 4.913851 4.978040 4.048338 36 H 7.213354 8.290884 9.561289 9.927467 9.053516 37 H 8.325388 9.210829 10.568280 11.144684 10.433196 38 H 10.066854 10.743505 12.129627 12.883623 12.334754 39 H 8.213065 8.353030 9.673696 10.759809 10.659866 40 H 5.944687 6.256177 7.621450 8.596285 8.379048 41 H 2.149040 1.082492 2.148772 3.407231 3.873643 42 H 3.911607 3.407827 2.147823 1.083912 2.164864 43 H 3.413746 3.874547 3.382972 2.165190 1.083853 44 H 2.957835 4.255312 5.237266 5.291397 4.315846 45 H 3.446902 4.425325 5.654988 6.106025 5.441587 46 H 3.387276 3.688167 4.815403 5.576669 5.382211 47 H 4.010779 4.671824 5.607125 5.991948 5.490721 48 H 2.673196 3.095062 3.881927 4.302082 4.002704 31 32 33 34 35 31 C 0.000000 32 H 5.405985 0.000000 33 H 3.049034 4.165845 0.000000 34 H 4.430480 5.444695 5.319130 0.000000 35 H 2.794596 6.909682 4.349213 3.527826 0.000000 36 H 7.691410 9.462390 7.693109 5.300194 5.174318 37 H 9.049505 9.690372 8.804668 5.751920 6.804515 38 H 10.969958 10.737998 10.652202 7.123568 8.931850 39 H 9.467618 8.781169 9.840268 5.037858 8.087549 40 H 7.145897 7.476978 7.801368 2.772149 5.632849 41 H 3.366640 4.798178 5.226586 3.207460 4.457203 42 H 3.385938 6.348670 5.372948 6.950755 5.982619 43 H 2.137276 6.465633 3.829849 6.557236 4.536116 44 H 3.033228 5.177635 2.510330 3.508081 2.442167 45 H 4.136356 4.764156 3.675014 2.359016 3.314383 46 H 4.372084 7.406973 6.488087 2.619760 3.063095 47 H 4.501212 8.508914 6.700558 3.902154 2.505892 48 H 3.203596 7.421299 5.854945 3.698778 2.472107 36 37 38 39 40 36 H 0.000000 37 H 2.228514 0.000000 38 H 4.661873 2.452357 0.000000 39 H 6.320117 4.962631 4.312343 0.000000 40 H 4.794584 4.303572 4.960439 2.470522 0.000000 41 H 8.254507 8.947317 10.281975 7.560115 5.610066 42 H 10.988553 12.227732 13.962152 11.760193 9.632362 43 H 9.520920 11.029296 13.030768 11.593293 9.278379 44 H 5.288512 6.522810 8.518498 7.937107 5.735397 45 H 4.767023 5.451816 7.153925 6.293314 4.257766 46 H 5.916737 6.906516 8.484862 6.416335 4.087466 47 H 5.548356 7.020101 8.916604 7.598778 5.220329 48 H 6.784794 8.129182 9.942540 8.113495 5.731085 41 42 43 44 45 41 H 0.000000 42 H 4.290704 0.000000 43 H 4.956930 2.524984 0.000000 44 H 4.713803 6.301060 4.761763 0.000000 45 H 4.473223 7.160145 6.108765 1.761921 0.000000 46 H 3.462413 6.544326 6.244225 4.651066 4.364148 47 H 4.795403 6.913719 6.115338 4.746074 4.954674 48 H 3.376480 5.208349 4.759018 4.436286 4.800908 46 47 48 46 H 0.000000 47 H 1.773138 0.000000 48 H 1.774566 1.767150 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2466490 0.0691436 0.0648182 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3129.8201270337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.108977 -0.019987 0.012594 Rot= 0.999995 0.000741 0.002195 -0.001912 Ang= 0.34 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= 39705132. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 408. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 550 171. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 408. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3183 441. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28400888 A.U. after 14 cycles NFock= 14 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 0.002295908 0.002438887 0.000330253 2 9 -0.000038017 -0.000245113 -0.001720652 3 9 0.000604689 0.000098612 -0.000297349 4 8 -0.000286207 0.002345859 -0.001456450 5 7 -0.001306099 0.000589863 0.000477683 6 7 -0.000565027 -0.000175876 -0.002878915 7 7 -0.000634016 0.001539630 0.001014504 8 7 0.000483460 0.001729460 0.000890649 9 7 -0.000147337 -0.000192737 0.001448094 10 6 -0.000098788 -0.000027261 0.001888241 11 6 0.000804698 -0.003984621 -0.001403021 12 6 0.002246066 -0.001467159 0.001714950 13 6 -0.001716905 0.000079627 -0.001420534 14 6 0.002699194 0.000154389 -0.000692097 15 6 -0.000409478 0.000169830 0.000925156 16 6 -0.003528413 -0.002427647 -0.001081993 17 6 -0.000653739 -0.002335742 -0.000491842 18 6 0.000613716 0.000206705 0.000994836 19 6 0.001390867 -0.000366048 -0.001836334 20 6 0.000710690 0.000263127 0.000076017 21 6 0.000304813 -0.000264392 -0.001537592 22 6 0.001011086 -0.000291569 -0.001060173 23 6 -0.000870719 0.000126337 0.001397190 24 6 -0.000572165 0.000001520 0.000982762 25 6 -0.001951493 0.001122671 0.000369950 26 6 0.000550550 -0.000614140 0.001517941 27 6 0.000345630 -0.000305191 -0.000014998 28 6 -0.001508958 0.000248729 0.001736557 29 6 0.000201966 -0.000739233 -0.000539688 30 6 0.000041484 -0.000558831 -0.000272517 31 6 -0.000516809 0.002643130 0.002441045 32 1 -0.000127474 0.000014588 -0.000019052 33 1 0.000833632 0.000646271 -0.000949846 34 1 -0.000857950 -0.000065642 -0.000187973 35 1 0.000341443 -0.000071051 0.000343239 36 1 -0.000108007 -0.000416810 -0.000083048 37 1 -0.000338590 0.000153375 -0.000153241 38 1 0.000560990 -0.000246844 -0.000055044 39 1 -0.000211274 -0.000013659 0.000560125 40 1 -0.000213858 0.000137304 -0.000545096 41 1 0.000229657 -0.000224999 0.000252189 42 1 -0.000106315 0.000024085 0.000069628 43 1 -0.000080434 -0.000046299 -0.000033205 44 1 -0.000279160 0.000657385 -0.001336332 45 1 0.000701712 -0.000084627 0.000474120 46 1 0.000009994 0.000366336 -0.000113778 47 1 -0.000357064 -0.000492437 0.000248230 48 1 0.000502055 -0.000099792 0.000027412 ------------------------------------------------------------------- Cartesian Forces: Max 0.003984621 RMS 0.001080362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002847607 RMS 0.000766786 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 16 19 64 69 70 DE= 9.48D-04 DEPred=-2.84D-04 R=-3.34D+00 Trust test=-3.34D+00 RLast= 6.32D-01 DXMaxT set to 5.00D-02 ITU= -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 ITU= 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00000 0.00001 0.00008 0.00217 0.00640 Eigenvalues --- 0.00692 0.00780 0.00943 0.00975 0.01507 Eigenvalues --- 0.01555 0.01641 0.01807 0.01843 0.01991 Eigenvalues --- 0.02033 0.02067 0.02113 0.02130 0.02146 Eigenvalues --- 0.02159 0.02175 0.02192 0.02203 0.02211 Eigenvalues --- 0.02219 0.02230 0.02232 0.02241 0.02253 Eigenvalues --- 0.02388 0.02460 0.02619 0.02862 0.03343 Eigenvalues --- 0.03989 0.04360 0.04722 0.04817 0.05127 Eigenvalues --- 0.05348 0.05475 0.05589 0.05859 0.06014 Eigenvalues --- 0.07152 0.07438 0.08689 0.09084 0.11973 Eigenvalues --- 0.12973 0.13929 0.14876 0.15396 0.15725 Eigenvalues --- 0.15936 0.15965 0.15992 0.16000 0.16002 Eigenvalues --- 0.16006 0.16033 0.16063 0.16147 0.16458 Eigenvalues --- 0.16921 0.18403 0.18840 0.19641 0.21386 Eigenvalues --- 0.21864 0.22136 0.22676 0.23101 0.23368 Eigenvalues --- 0.23619 0.23804 0.24397 0.24645 0.24938 Eigenvalues --- 0.25007 0.25183 0.25234 0.25656 0.25835 Eigenvalues --- 0.28071 0.29237 0.29343 0.30045 0.30363 Eigenvalues --- 0.31449 0.32928 0.33278 0.34374 0.34410 Eigenvalues --- 0.34463 0.34526 0.34647 0.35194 0.35241 Eigenvalues --- 0.35330 0.35396 0.35447 0.35484 0.35514 Eigenvalues --- 0.35797 0.35857 0.36001 0.36204 0.36993 Eigenvalues --- 0.37586 0.38524 0.38788 0.40924 0.41585 Eigenvalues --- 0.42308 0.43068 0.43742 0.44523 0.45268 Eigenvalues --- 0.45743 0.46669 0.46812 0.47060 0.47182 Eigenvalues --- 0.48020 0.48510 0.48844 0.50154 0.50770 Eigenvalues --- 0.51915 0.52987 0.53321 0.55258 0.56745 Eigenvalues --- 0.61824 0.63199 1.26857 Eigenvalue 1 is 7.91D-07 Eigenvector: D32 D30 D31 D65 D38 1 -0.26337 -0.26244 -0.25590 0.22199 -0.21995 D36 D35 D33 D67 D37 1 -0.21902 -0.21824 -0.21732 0.21327 -0.21247 Eigenvalue 2 is 1.11D-05 Eigenvector: D15 D16 D14 D65 D63 1 0.32170 0.30821 0.27456 0.24550 0.23490 D66 D67 D64 D68 D7 1 0.23486 0.22567 0.22427 0.21504 -0.18074 Eigenvalue 3 is 7.77D-05 Eigenvector: D65 D63 D6 D67 D66 1 0.26630 0.24675 0.23688 0.22498 0.20054 D5 D7 D14 D64 D76 1 0.19194 0.18463 -0.18109 0.18099 -0.17622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 RFO step: Lambda=-2.21750135D-03. RFO-DIIS uses 3 points instead of 4 EnCoef did 100 forward-backward iterations EnCoef did 12 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.30992 0.37515 0.00000 0.31493 Iteration 1 RMS(Cart)= 0.10368563 RMS(Int)= 0.00436388 Iteration 2 RMS(Cart)= 0.00800318 RMS(Int)= 0.00010806 Iteration 3 RMS(Cart)= 0.00005230 RMS(Int)= 0.00010556 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30126 -0.00105 -0.00488 -0.00715 -0.01208 3.28918 R2 3.23505 0.00055 0.00118 0.00044 0.00161 3.23666 R3 2.57757 -0.00107 -0.00388 -0.00425 -0.00813 2.56944 R4 2.54347 0.00060 0.00060 0.00610 0.00670 2.55018 R5 2.66600 -0.00252 -0.00209 0.00276 0.00067 2.66667 R6 1.83872 -0.00000 0.00037 0.00408 0.00445 1.84317 R7 2.56873 -0.00059 -0.00134 -0.00106 -0.00236 2.56637 R8 2.55527 -0.00117 -0.00240 -0.00533 -0.00761 2.54766 R9 2.73378 -0.00134 -0.00222 0.00177 -0.00045 2.73333 R10 2.50879 -0.00077 -0.00126 -0.00019 -0.00156 2.50724 R11 2.56787 -0.00015 0.00055 0.00278 0.00323 2.57111 R12 2.49917 -0.00029 -0.00180 0.00255 0.00078 2.49995 R13 2.46870 0.00023 0.00062 0.00134 0.00194 2.47064 R14 2.60643 -0.00005 -0.00051 -0.00059 -0.00106 2.60536 R15 2.20861 0.00088 0.00095 -0.00086 0.00009 2.20870 R16 2.04394 -0.00012 -0.00027 -0.00008 -0.00035 2.04359 R17 2.04464 -0.00041 0.00024 -0.00178 -0.00154 2.04310 R18 2.94324 -0.00240 -0.00906 -0.00248 -0.01154 2.93170 R19 2.06180 0.00046 0.00037 0.00321 0.00357 2.06538 R20 2.06456 0.00061 0.00063 -0.00174 -0.00111 2.06345 R21 2.96763 -0.00102 -0.00806 -0.01378 -0.02184 2.94579 R22 2.87679 -0.00285 -0.00367 -0.00400 -0.00767 2.86911 R23 2.88719 -0.00062 0.00031 0.00265 0.00296 2.89014 R24 2.83291 0.00044 -0.00033 0.00343 0.00311 2.83602 R25 2.06920 -0.00038 -0.00051 -0.00108 -0.00158 2.06761 R26 2.06469 -0.00024 -0.00065 0.00093 0.00028 2.06496 R27 2.06296 0.00059 0.00090 0.00093 0.00183 2.06479 R28 2.06544 -0.00003 0.00030 -0.00050 -0.00020 2.06524 R29 2.59951 -0.00034 0.00024 -0.00098 -0.00069 2.59882 R30 2.04172 0.00001 -0.00001 -0.00019 -0.00020 2.04152 R31 2.76743 -0.00064 -0.00129 0.00054 -0.00075 2.76668 R32 2.68964 0.00078 0.00048 0.00249 0.00297 2.69260 R33 2.65579 -0.00123 -0.00117 -0.00193 -0.00309 2.65270 R34 2.65604 -0.00203 -0.00257 -0.00315 -0.00571 2.65033 R35 2.61297 0.00102 0.00070 0.00277 0.00347 2.61645 R36 2.05058 0.00029 0.00049 0.00009 0.00058 2.05116 R37 2.65639 -0.00131 -0.00170 -0.00206 -0.00377 2.65262 R38 2.05011 -0.00017 -0.00002 -0.00102 -0.00104 2.04907 R39 2.65295 -0.00089 -0.00116 -0.00129 -0.00246 2.65050 R40 2.61537 0.00105 0.00110 0.00269 0.00379 2.61916 R41 2.05081 -0.00037 -0.00033 -0.00138 -0.00172 2.04910 R42 2.04839 0.00049 0.00091 0.00043 0.00134 2.04973 R43 2.63673 -0.00060 -0.00053 0.00130 0.00077 2.63751 R44 2.63350 0.00155 0.00313 -0.00021 0.00290 2.63640 R45 2.62358 -0.00116 -0.00185 -0.00298 -0.00481 2.61877 R46 2.04561 0.00039 0.00055 0.00007 0.00062 2.04623 R47 2.62196 -0.00050 -0.00152 -0.00112 -0.00263 2.61933 R48 2.62883 -0.00005 -0.00013 -0.00053 -0.00066 2.62818 R49 2.04830 -0.00007 -0.00032 -0.00037 -0.00068 2.04761 R50 2.61576 0.00010 0.00067 0.00113 0.00179 2.61755 R51 2.04819 0.00003 0.00027 0.00010 0.00036 2.04855 A1 1.55765 0.00053 0.00113 0.00180 0.00262 1.56026 A2 1.86094 -0.00127 -0.00239 -0.01513 -0.01752 1.84342 A3 1.91705 -0.00059 -0.00078 -0.00213 -0.00303 1.91402 A4 2.12204 -0.00032 0.00024 0.01197 0.01178 2.13382 A5 2.23188 0.00089 0.00391 -0.00513 -0.00173 2.23016 A6 1.77263 0.00052 0.00008 0.00511 0.00526 1.77789 A7 1.78100 -0.00061 -0.00188 0.00018 -0.00164 1.77937 A8 1.95181 0.00082 0.00138 0.00136 0.00256 1.95437 A9 2.02449 -0.00013 0.00033 -0.00530 -0.00502 2.01947 A10 2.11268 0.00010 0.00022 0.00192 0.00220 2.11488 A11 2.14582 0.00004 -0.00044 0.00323 0.00283 2.14865 A12 1.92956 0.00083 0.00214 0.00221 0.00413 1.93369 A13 2.12524 0.00085 0.00737 0.00243 0.00920 2.13444 A14 2.22839 -0.00168 -0.00959 -0.00470 -0.01485 2.21354 A15 1.98041 -0.00151 -0.00547 -0.00431 -0.00997 1.97044 A16 1.87493 0.00046 0.00261 -0.01440 -0.01208 1.86285 A17 1.89617 0.00005 -0.01059 0.01620 0.00559 1.90176 A18 1.94120 -0.00048 -0.00607 -0.00969 -0.01598 1.92522 A19 1.89041 0.00121 0.01109 0.01195 0.02312 1.91352 A20 1.87776 0.00036 0.00886 0.00102 0.00999 1.88775 A21 1.92557 -0.00004 -0.00591 -0.00639 -0.01230 1.91327 A22 1.92228 -0.00017 0.00112 -0.00356 -0.00243 1.91984 A23 1.87005 -0.00050 -0.00601 0.00051 -0.00556 1.86449 A24 1.89307 0.00085 0.00882 -0.00166 0.00714 1.90020 A25 1.93471 -0.00073 -0.00357 -0.00348 -0.00716 1.92755 A26 1.91839 0.00058 0.00525 0.01468 0.01995 1.93834 A27 1.93896 -0.00007 -0.00010 0.00564 0.00557 1.94454 A28 1.91035 0.00179 0.00916 0.00419 0.01340 1.92375 A29 1.87864 -0.00060 0.00013 0.00786 0.00800 1.88664 A30 1.94173 -0.00178 -0.01128 -0.00882 -0.02016 1.92158 A31 1.90291 0.00069 0.00275 -0.00422 -0.00159 1.90132 A32 1.88947 -0.00001 -0.00036 -0.00442 -0.00492 1.88455 A33 1.93045 -0.00036 -0.00330 -0.00200 -0.00531 1.92515 A34 1.93017 0.00018 0.00164 -0.00191 -0.00029 1.92988 A35 1.92814 0.00013 0.00205 0.00460 0.00665 1.93479 A36 1.89439 0.00005 0.00022 -0.00284 -0.00263 1.89176 A37 1.89496 -0.00017 -0.00249 -0.00148 -0.00396 1.89100 A38 1.88453 0.00016 0.00189 0.00364 0.00552 1.89005 A39 1.98817 -0.00065 -0.00015 -0.00026 -0.00063 1.98754 A40 2.13169 0.00142 0.00503 0.00846 0.01356 2.14525 A41 2.16329 -0.00077 -0.00490 -0.00809 -0.01291 2.15038 A42 1.93275 -0.00023 -0.00050 -0.00039 -0.00103 1.93172 A43 2.10281 0.00018 -0.00042 -0.00148 -0.00188 2.10093 A44 2.24694 0.00008 0.00127 0.00218 0.00347 2.25041 A45 1.99351 -0.00039 -0.00127 -0.00132 -0.00278 1.99073 A46 2.08986 -0.00054 -0.00151 -0.00042 -0.00202 2.08784 A47 2.19981 0.00093 0.00279 0.00185 0.00454 2.20435 A48 2.11317 0.00102 0.00246 0.00014 0.00254 2.11570 A49 2.09809 -0.00069 -0.00102 -0.00103 -0.00210 2.09598 A50 2.07191 -0.00033 -0.00143 0.00098 -0.00046 2.07145 A51 2.11057 0.00014 0.00062 -0.00054 0.00009 2.11066 A52 2.09804 -0.00035 -0.00052 0.00149 0.00096 2.09900 A53 2.07451 0.00021 -0.00009 -0.00089 -0.00100 2.07351 A54 2.09034 0.00058 0.00206 -0.00104 0.00102 2.09136 A55 2.09799 0.00031 0.00157 -0.00049 0.00108 2.09907 A56 2.09483 -0.00090 -0.00363 0.00155 -0.00208 2.09275 A57 2.09566 0.00088 0.00166 -0.00283 -0.00117 2.09449 A58 2.09457 0.00032 0.00226 0.00082 0.00308 2.09765 A59 2.09295 -0.00120 -0.00392 0.00202 -0.00191 2.09104 A60 2.08991 0.00071 0.00285 -0.00205 0.00080 2.09071 A61 2.09402 -0.00084 -0.00325 0.00256 -0.00070 2.09332 A62 2.09926 0.00013 0.00040 -0.00051 -0.00012 2.09914 A63 2.11066 0.00009 -0.00016 0.00061 0.00046 2.11112 A64 2.08093 -0.00040 -0.00061 0.00279 0.00216 2.08309 A65 2.09159 0.00031 0.00076 -0.00342 -0.00267 2.08891 A66 2.11868 -0.00285 -0.01240 -0.00882 -0.02120 2.09748 A67 2.12371 0.00223 0.01076 0.01037 0.02114 2.14485 A68 2.04057 0.00062 0.00146 -0.00155 -0.00010 2.04047 A69 2.09262 -0.00030 -0.00031 0.00013 -0.00021 2.09241 A70 2.09032 0.00002 -0.00087 0.00104 0.00013 2.09045 A71 2.10020 0.00028 0.00119 -0.00104 0.00011 2.10031 A72 2.07005 -0.00020 -0.00012 -0.00264 -0.00277 2.06728 A73 2.07652 -0.00040 -0.00135 -0.00069 -0.00205 2.07447 A74 2.13662 0.00060 0.00147 0.00333 0.00482 2.14143 A75 2.06431 -0.00001 -0.00129 -0.00364 -0.00493 2.05939 A76 2.09796 0.00012 0.00152 0.00560 0.00712 2.10508 A77 2.12091 -0.00011 -0.00023 -0.00196 -0.00220 2.11871 A78 2.07609 0.00025 0.00271 0.00232 0.00500 2.08110 A79 2.12154 -0.00011 -0.00079 -0.00270 -0.00348 2.11806 A80 2.08554 -0.00013 -0.00192 0.00035 -0.00157 2.08397 A81 2.06806 0.00203 0.00857 0.00265 0.01131 2.07937 A82 2.05809 -0.00085 -0.00407 -0.00314 -0.00711 2.05098 A83 2.15595 -0.00114 -0.00391 -0.00052 -0.00439 2.15156 A84 3.17075 -0.00260 -0.01856 -0.00902 -0.02758 3.14317 A85 3.14134 0.00007 0.00471 -0.00780 -0.00310 3.13825 D1 0.03841 -0.00185 -0.02617 -0.02555 -0.05169 -0.01328 D2 -3.09493 -0.00163 -0.02519 -0.04017 -0.06546 3.12280 D3 -0.02959 0.00161 0.02342 0.02132 0.04478 0.01519 D4 -3.13481 0.00076 0.01116 0.01286 0.02414 -3.11068 D5 1.17289 0.00103 0.01432 0.05947 0.07381 1.24670 D6 -0.91642 0.00011 0.00643 0.06784 0.07424 -0.84218 D7 -3.00256 -0.00019 0.00306 0.05185 0.05491 -2.94765 D8 -0.00908 0.00155 0.01799 0.00734 0.02540 0.01633 D9 2.97761 0.00150 0.04223 0.03625 0.07887 3.05647 D10 0.00777 -0.00167 -0.01908 -0.01461 -0.03371 -0.02594 D11 -3.13251 -0.00066 -0.00982 0.03004 0.02041 -3.11211 D12 -2.96653 -0.00147 -0.04489 -0.04779 -0.09244 -3.05897 D13 0.17637 -0.00046 -0.03563 -0.00314 -0.03832 0.13805 D14 -1.19623 -0.00098 -0.12937 -0.02797 -0.15737 -1.35361 D15 2.93392 0.00030 -0.11995 -0.00230 -0.12243 2.81149 D16 0.90739 -0.00039 -0.12623 -0.00422 -0.13058 0.77681 D17 1.76044 -0.00120 -0.10086 0.00726 -0.09340 1.66704 D18 -0.39259 0.00008 -0.09143 0.03293 -0.05846 -0.45105 D19 -2.41912 -0.00061 -0.09772 0.03101 -0.06661 -2.48574 D20 0.00795 -0.00100 -0.01205 0.00198 -0.01012 -0.00217 D21 3.12900 -0.00047 -0.00330 -0.00613 -0.00944 3.11956 D22 -0.00358 0.00006 0.00127 -0.01034 -0.00902 -0.01260 D23 -3.12420 -0.00048 -0.00766 -0.00204 -0.00970 -3.13391 D24 -0.00264 0.00096 0.01066 0.01445 0.02516 0.02252 D25 3.13755 -0.00013 0.00090 -0.03350 -0.03197 3.10558 D26 -0.03574 0.00150 0.02107 0.02205 0.04315 0.00742 D27 3.09743 0.00129 0.02013 0.03708 0.05711 -3.12865 D28 0.01229 -0.00021 -0.00244 -0.00512 -0.00757 0.00472 D29 -3.12430 -0.00065 -0.00837 -0.02776 -0.03601 3.12287 D30 1.33859 -0.00041 -0.10880 0.04516 -0.06366 1.27493 D31 -2.83772 -0.00011 -0.10550 0.03585 -0.06967 -2.90739 D32 -0.73002 0.00070 -0.09551 0.05077 -0.04481 -0.77484 D33 -2.82833 -0.00126 -0.11372 0.01607 -0.09756 -2.92588 D34 -0.72144 -0.00096 -0.11043 0.00676 -0.10357 -0.82501 D35 1.38625 -0.00015 -0.10044 0.02168 -0.07871 1.30753 D36 -0.76829 -0.00035 -0.09958 0.01904 -0.08057 -0.84886 D37 1.33859 -0.00005 -0.09629 0.00973 -0.08658 1.25201 D38 -2.83690 0.00076 -0.08630 0.02465 -0.06172 -2.89862 D39 -0.97836 0.00066 -0.00184 0.00197 0.00011 -0.97826 D40 1.17278 -0.00040 -0.00988 -0.00248 -0.01238 1.16040 D41 -3.06050 0.00022 -0.00522 -0.00104 -0.00627 -3.06677 D42 -3.08728 0.00028 -0.00083 0.01301 0.01222 -3.07506 D43 -0.93613 -0.00078 -0.00887 0.00856 -0.00028 -0.93641 D44 1.11377 -0.00016 -0.00421 0.01000 0.00584 1.11961 D45 1.07814 0.00029 -0.00534 0.00934 0.00397 1.08211 D46 -3.05389 -0.00077 -0.01338 0.00489 -0.00852 -3.06242 D47 -1.00400 -0.00015 -0.00872 0.00633 -0.00241 -1.00640 D48 0.04151 0.00013 -0.02190 0.01858 -0.00334 0.03818 D49 -3.07661 0.00005 -0.01445 0.01857 0.00414 -3.07247 D50 2.14345 -0.00066 -0.03476 0.00909 -0.02567 2.11777 D51 -0.97467 -0.00074 -0.02730 0.00908 -0.01820 -0.99287 D52 -2.04711 0.00031 -0.02262 0.01431 -0.00832 -2.05544 D53 1.11795 0.00023 -0.01516 0.01431 -0.00085 1.11711 D54 1.02920 0.00033 -0.00742 -0.00407 -0.01151 1.01769 D55 3.12840 0.00029 -0.00824 -0.01019 -0.01844 3.10996 D56 -1.06940 0.00069 -0.00349 -0.00392 -0.00741 -1.07681 D57 -1.10384 -0.00066 -0.01118 -0.00723 -0.01838 -1.12222 D58 0.99536 -0.00071 -0.01200 -0.01335 -0.02531 0.97005 D59 3.08075 -0.00031 -0.00725 -0.00708 -0.01429 3.06647 D60 3.09676 -0.00001 -0.00560 0.00635 0.00072 3.09748 D61 -1.08722 -0.00006 -0.00642 0.00023 -0.00621 -1.09343 D62 0.99816 0.00034 -0.00167 0.00650 0.00482 1.00298 D63 2.25341 -0.00011 -0.01359 0.05150 0.03791 2.29133 D64 -0.87908 0.00013 -0.01255 0.03534 0.02279 -0.85629 D65 -1.88027 -0.00015 -0.01507 0.05562 0.04050 -1.83976 D66 1.27042 0.00009 -0.01402 0.03945 0.02538 1.29581 D67 0.21032 -0.00037 -0.01863 0.04229 0.02370 0.23402 D68 -2.92217 -0.00013 -0.01759 0.02613 0.00858 -2.91359 D69 0.01673 -0.00117 -0.01725 -0.01417 -0.03135 -0.01462 D70 -3.13023 -0.00071 -0.01088 0.01013 -0.00069 -3.13092 D71 3.11814 -0.00024 -0.00373 -0.00493 -0.00861 3.10953 D72 -0.02883 0.00023 0.00264 0.01937 0.02205 -0.00678 D73 2.97273 0.00039 0.02876 0.00318 0.03195 3.00467 D74 -0.16161 0.00018 0.02560 -0.01177 0.01383 -0.14779 D75 -0.16322 -0.00010 0.02207 -0.02233 -0.00026 -0.16348 D76 2.98563 -0.00031 0.01891 -0.03729 -0.01838 2.96725 D77 3.14112 -0.00013 0.00084 -0.01832 -0.01751 3.12362 D78 -0.01290 -0.00013 0.00156 -0.01308 -0.01153 -0.02443 D79 -0.00762 0.00007 0.00395 -0.00359 0.00036 -0.00726 D80 3.12155 0.00008 0.00468 0.00165 0.00633 3.12788 D81 3.13806 0.00022 0.00055 0.02104 0.02157 -3.12355 D82 -0.00670 0.00011 -0.00082 0.01400 0.01315 0.00645 D83 0.00355 0.00001 -0.00254 0.00644 0.00389 0.00745 D84 -3.14121 -0.00010 -0.00391 -0.00060 -0.00452 3.13745 D85 0.00637 -0.00009 -0.00247 -0.00173 -0.00421 0.00216 D86 3.14077 -0.00004 -0.00155 0.00289 0.00134 -3.14108 D87 -3.12295 -0.00010 -0.00319 -0.00692 -0.01011 -3.13306 D88 0.01144 -0.00004 -0.00227 -0.00229 -0.00456 0.00688 D89 3.13894 0.00005 -0.00046 0.00460 0.00414 -3.14011 D90 -0.00102 0.00004 -0.00044 0.00434 0.00390 0.00288 D91 0.00453 -0.00000 -0.00140 -0.00001 -0.00141 0.00312 D92 -3.13543 -0.00001 -0.00138 -0.00027 -0.00165 -3.13707 D93 3.14025 0.00002 0.00184 -0.00180 0.00005 3.14030 D94 0.00042 0.00002 0.00122 0.00299 0.00420 0.00462 D95 -0.00297 0.00003 0.00182 -0.00154 0.00028 -0.00269 D96 3.14038 0.00003 0.00120 0.00325 0.00444 -3.13837 D97 0.00166 -0.00006 -0.00030 -0.00390 -0.00420 -0.00254 D98 -3.13674 0.00005 0.00108 0.00317 0.00424 -3.13251 D99 3.14149 -0.00006 0.00032 -0.00869 -0.00837 3.13312 D100 0.00309 0.00005 0.00170 -0.00162 0.00007 0.00315 D101 -3.11300 -0.00032 -0.00081 -0.00474 -0.00555 -3.11855 D102 0.01891 -0.00029 -0.00076 0.01120 0.01043 0.02933 D103 0.00619 -0.00022 -0.00773 -0.00458 -0.01229 -0.00610 D104 3.13810 -0.00019 -0.00768 0.01136 0.00369 -3.14140 D105 0.00833 -0.00034 -0.00882 0.02892 0.02018 0.02851 D106 3.09883 0.00057 0.01042 0.00522 0.01559 3.11442 D107 -3.11079 -0.00037 -0.00141 0.02902 0.02771 -3.08308 D108 -0.02029 0.00054 0.01783 0.00532 0.02312 0.00284 D109 -3.13553 -0.00014 -0.00555 0.00021 -0.00535 -3.14088 D110 0.00862 -0.00018 -0.00530 0.00148 -0.00384 0.00478 D111 0.01580 -0.00017 -0.00559 -0.01583 -0.02141 -0.00561 D112 -3.12323 -0.00021 -0.00534 -0.01456 -0.01991 3.14005 D113 3.13413 0.00026 0.00919 0.00258 0.01176 -3.13730 D114 -0.00899 0.00013 0.00732 0.00268 0.01000 0.00101 D115 -0.01004 0.00030 0.00894 0.00131 0.01024 0.00020 D116 3.13003 0.00017 0.00707 0.00140 0.00849 3.13851 D117 -0.00347 -0.00002 0.00068 -0.00077 -0.00007 -0.00353 D118 3.13246 0.00003 0.00097 -0.00741 -0.00640 3.12606 D119 3.13968 0.00011 0.00257 -0.00088 0.00169 3.14137 D120 -0.00758 0.00016 0.00286 -0.00751 -0.00464 -0.01222 D121 3.10990 0.00055 0.00485 -0.02605 -0.02111 3.08879 D122 0.01913 -0.00043 -0.01444 -0.00264 -0.01710 0.00203 D123 -0.02615 0.00051 0.00457 -0.01954 -0.01489 -0.04104 D124 -3.11692 -0.00047 -0.01473 0.00387 -0.01088 -3.12780 Item Value Threshold Converged? Maximum Force 0.002848 0.000002 NO RMS Force 0.000767 0.000001 NO Maximum Displacement 0.637669 0.000006 NO RMS Displacement 0.104714 0.000004 NO Predicted change in Energy=-1.155870D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.887262 8.127681 6.742122 2 9 0 -1.725732 11.026968 3.009079 3 9 0 2.402792 9.285415 -0.050368 4 8 0 1.179971 8.290675 4.457876 5 7 0 1.076981 11.286981 4.925780 6 7 0 2.387148 11.096530 5.228321 7 7 0 2.101737 13.032269 4.066863 8 7 0 -0.455668 7.334189 6.545072 9 7 0 3.520011 3.902159 12.082164 10 6 0 2.950154 12.171233 4.691328 11 6 0 0.935027 12.428387 4.222512 12 6 0 0.063913 10.299066 5.225511 13 6 0 0.059469 9.115534 4.222494 14 6 0 -1.253937 8.297857 4.413198 15 6 0 -1.276241 7.059801 3.515546 16 6 0 -1.410525 7.895598 5.850537 17 6 0 -2.154571 7.401642 8.109454 18 6 0 -0.854744 7.047488 7.833229 19 6 0 2.774232 4.440578 11.361051 20 6 0 0.079109 6.393076 8.751459 21 6 0 -0.229970 6.232176 10.111269 22 6 0 0.648482 5.593566 10.970059 23 6 0 1.868168 5.100002 10.481024 24 6 0 2.191727 5.259622 9.125639 25 6 0 1.303597 5.901005 8.276610 26 6 0 0.181700 9.627072 2.798228 27 6 0 1.244046 9.213538 1.992988 28 6 0 1.364991 9.705424 0.703090 29 6 0 0.467900 10.611983 0.160300 30 6 0 -0.591973 11.036713 0.954352 31 6 0 -0.713665 10.541041 2.242039 32 1 0 4.014543 12.344775 4.771518 33 1 0 -0.030615 12.790808 3.898323 34 1 0 0.996545 7.832243 5.299025 35 1 0 -2.097283 8.943036 4.149302 36 1 0 -2.716449 7.264318 9.021889 37 1 0 -1.164867 6.614475 10.508717 38 1 0 0.398585 5.474758 12.018480 39 1 0 3.132005 4.876529 8.744981 40 1 0 1.551764 6.016036 7.226996 41 1 0 1.966570 8.504927 2.378122 42 1 0 0.596497 10.976874 -0.851826 43 1 0 -1.317299 11.755196 0.589886 44 1 0 -0.897747 10.817998 5.204125 45 1 0 0.224620 9.921808 6.237522 46 1 0 -0.416453 6.420413 3.730040 47 1 0 -2.187187 6.480239 3.683316 48 1 0 -1.239454 7.343303 2.460722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867302 0.000000 3 F 8.686941 5.425673 0.000000 4 O 4.667625 4.246106 4.775883 0.000000 5 N 5.384747 3.405370 5.525042 3.034368 0.000000 6 N 6.238994 4.673933 5.580766 3.150188 1.358065 7 N 7.490134 4.448557 5.575047 4.846159 2.198611 8 N 2.565367 5.268104 7.448349 2.818965 4.538247 9 N 9.350092 12.672868 13.320133 9.103001 10.569666 10 C 7.391312 5.099335 5.577745 4.271624 2.084621 11 C 6.281274 3.242843 5.503645 4.151633 1.348163 12 C 3.965407 2.940279 5.859414 2.422494 1.446417 13 C 4.000950 2.883209 4.876204 1.411142 2.499025 14 C 2.849666 3.105187 5.854089 2.434329 3.825021 15 C 3.761190 4.024545 5.586088 2.904481 5.039391 16 C 1.740557 4.240132 7.161959 2.967534 4.306314 17 C 1.712765 6.272218 9.534194 5.024298 5.972820 18 C 2.547245 6.314056 8.818784 4.132625 5.491642 19 C 8.184237 11.549270 12.402859 8.063420 9.548121 20 C 3.980659 7.596403 9.551821 4.821580 6.291413 21 C 4.690980 8.698761 10.932180 6.179499 7.358565 22 C 6.066190 9.926527 11.754027 7.068621 8.314559 23 C 6.764639 10.191909 11.345208 6.850718 8.352571 24 C 6.301035 9.274755 10.022508 5.656762 7.430380 25 C 4.987588 7.949793 9.055442 4.506500 6.347296 26 C 5.217375 2.375386 3.628289 2.353069 2.843115 27 C 6.387571 3.624990 2.350141 2.632765 3.595601 28 C 7.552538 4.076350 1.349495 4.016735 4.518338 29 C 7.794180 3.619360 2.355413 4.936058 4.851432 30 C 6.872343 2.346786 3.611804 4.791157 4.315122 31 C 5.549737 1.359689 4.067435 3.682382 3.311390 32 H 8.324787 6.147647 5.933634 4.956703 3.126020 33 H 6.163796 2.602942 5.813898 4.693593 2.131650 34 H 4.153765 4.781309 5.718850 0.975365 3.475773 35 H 2.830475 2.404357 6.164830 3.355768 4.021561 36 H 2.443749 7.161909 10.611188 6.088162 6.881137 37 H 4.409497 8.719474 11.461081 6.702282 7.617570 38 H 6.758309 10.793937 12.813862 8.105720 9.195029 39 H 7.128324 9.712162 9.865505 5.817741 7.739724 40 H 4.939544 7.324087 8.023285 3.602810 5.770952 41 H 6.538081 4.515738 2.587859 2.233835 3.875791 42 H 8.827374 4.505756 2.601167 5.979050 5.805838 43 H 7.312568 2.559224 4.510967 5.761997 4.975116 44 H 3.682582 2.355303 6.391562 3.355765 2.048651 45 H 3.627302 3.930407 6.684832 2.596233 2.076267 46 H 4.253504 4.842968 5.517958 2.564409 5.229113 47 H 3.544075 4.619554 6.548077 3.900689 5.941656 48 H 4.654128 3.755868 4.831493 3.277156 5.195669 6 7 8 9 10 6 N 0.000000 7 N 2.275419 0.000000 8 N 4.895982 6.719372 0.000000 9 N 10.000875 12.231740 7.631791 0.000000 10 C 1.326772 1.360571 6.199434 11.105258 0.000000 11 C 2.212273 1.322918 5.768810 11.880776 2.084863 12 C 2.456293 3.600777 3.286594 9.993934 3.481486 13 C 3.217782 4.419943 2.972024 10.046345 4.232394 14 C 4.664171 5.813360 2.471999 10.046182 5.723179 15 C 5.713947 6.883680 3.150659 10.313179 6.735845 16 C 5.005540 6.473243 1.307406 8.893307 6.216135 17 C 6.525360 8.134044 2.310436 7.760779 7.777583 18 C 5.804321 7.664457 1.378698 6.861852 7.113476 19 C 9.058802 11.290465 6.480656 1.168796 10.211717 20 C 6.313637 8.373491 2.457605 5.397969 7.623296 21 C 7.372545 9.392176 3.739403 4.834848 8.646464 22 C 8.140830 10.251847 4.881539 3.513305 9.380077 23 C 7.988653 10.203769 5.087586 2.593657 9.202911 24 C 7.021166 9.274339 4.239323 3.513983 8.246738 25 C 6.120427 8.319491 2.854340 4.836333 7.408181 26 C 3.595645 4.109908 4.438737 11.406595 4.209622 27 C 3.914041 4.429368 5.209841 11.626789 4.351988 28 C 4.843315 4.788075 6.562492 12.953969 4.949646 29 C 5.440876 4.877339 7.236174 14.016702 5.396578 30 C 5.210139 4.574499 6.706967 13.843354 5.272456 31 C 4.340678 4.178838 5.372761 12.602652 4.698948 32 H 2.101239 2.151282 6.945089 11.178903 1.081421 33 H 3.238063 2.152588 6.079526 12.593263 3.146064 34 H 3.548850 5.457100 1.977274 8.235557 4.797156 35 H 5.090377 5.861774 3.320090 10.949645 6.015951 36 H 7.424534 9.002025 3.354197 7.717696 8.656902 37 H 7.783842 9.662104 4.090407 5.637417 9.036202 38 H 9.036866 11.101573 5.843410 3.495772 10.248923 39 H 7.184018 9.458453 4.873509 3.498104 8.347327 40 H 5.523041 7.714690 2.496464 5.649347 6.802319 41 H 3.875168 4.833937 4.959973 10.852054 4.445240 42 H 6.339475 5.539305 8.312057 15.029525 6.139443 43 H 5.972592 5.040843 7.466723 14.735746 5.933471 44 H 3.296771 3.897854 3.759055 10.707606 4.111027 45 H 2.659884 4.232056 2.693167 9.014189 3.857351 46 H 5.654298 7.083175 2.959886 9.570544 6.732759 47 H 6.679949 7.840349 3.452106 10.476605 7.732772 48 H 5.907500 6.790256 4.158884 11.272361 6.770327 11 12 13 14 15 11 C 0.000000 12 C 2.509752 0.000000 13 C 3.426601 1.551389 0.000000 14 C 4.678590 2.530102 1.558846 0.000000 15 C 5.849036 3.900362 2.551457 1.529398 0.000000 16 C 5.357075 2.888128 2.509910 1.500758 2.483701 17 C 7.065557 4.651222 4.790393 3.908536 4.689596 18 C 6.722695 4.268124 4.260283 3.663249 4.338225 19 C 10.869522 8.905760 8.954561 8.909400 9.209702 20 C 7.594007 5.262062 5.284287 4.921962 5.449429 21 C 8.627150 6.363693 6.563171 6.146834 6.729280 22 C 9.608656 7.448710 7.634188 7.343352 7.837357 23 C 9.682198 7.609601 7.652784 7.536070 7.889614 24 C 8.775600 6.718228 6.592073 6.581078 6.836710 25 C 7.692742 5.494448 5.321364 5.216497 5.537698 26 C 3.231633 2.521339 1.518270 2.536926 3.038258 27 C 3.924477 3.608363 2.526564 3.596639 3.648097 28 C 4.470539 4.743153 3.799810 4.754464 4.678176 29 C 4.474270 5.090921 4.348286 5.138778 5.188226 30 C 3.866439 4.383732 3.846564 4.461293 4.779515 31 C 3.194140 3.092618 2.559689 3.168233 3.749312 32 H 3.129188 4.471970 5.135372 6.653032 7.582929 33 H 1.081163 2.824738 3.690642 4.684893 5.877290 34 H 4.720932 2.638260 1.919341 2.462957 2.990488 35 H 4.620383 2.769081 2.164876 1.094133 2.149960 36 H 7.939453 5.599339 5.845247 4.944409 5.695247 37 H 8.816320 6.557314 6.875383 6.324323 7.008221 38 H 10.460299 8.338488 8.610904 8.278952 8.810068 39 H 9.072486 7.155680 6.918276 7.050271 7.179575 40 H 7.108132 4.956207 4.567370 4.582154 4.781414 41 H 4.456388 3.866091 2.722423 3.815243 3.727994 42 H 5.288705 6.138167 5.431547 6.190453 6.158290 43 H 4.326907 5.051443 4.696716 5.155087 5.532441 44 H 2.629825 1.092949 2.185919 2.665248 4.137463 45 H 3.293612 1.091933 2.176623 2.855084 4.225259 46 H 6.177765 4.184630 2.780772 2.166306 1.092730 47 H 6.739393 4.693533 3.504705 2.169658 1.092640 48 H 5.804339 4.251982 2.816353 2.173372 1.092877 16 17 18 19 20 16 C 0.000000 17 C 2.429054 0.000000 18 C 2.226938 1.375237 0.000000 19 C 7.734024 6.605595 5.693064 0.000000 20 C 3.590534 2.533516 1.464064 4.229173 0.000000 21 C 4.723825 3.013139 2.498908 3.714432 1.403746 22 C 5.978994 4.394236 3.770050 2.449708 2.426023 23 C 6.325077 5.206182 4.268228 1.424864 2.804313 24 C 5.536325 4.950878 3.761353 2.450961 2.426496 25 C 4.150987 3.773431 2.483837 3.716099 1.402493 26 C 3.853540 6.214485 5.751496 10.341319 6.775707 27 C 4.864606 7.228051 6.573059 10.624652 7.415457 28 C 6.121696 8.517568 7.926584 11.970660 8.797805 29 C 6.579211 8.965082 8.563226 12.994700 9.579057 30 C 5.874458 8.176242 7.956250 12.772616 9.099922 31 C 4.528271 6.808715 6.594409 11.512492 7.759295 32 H 7.098650 8.581046 7.819545 10.365166 8.170085 33 H 5.447786 7.161559 7.010592 11.544948 8.030937 34 H 2.470256 4.244227 3.235012 7.170197 3.851258 35 H 2.112572 4.249939 4.325312 9.798628 5.693753 36 H 3.487324 1.080325 2.219431 6.602482 2.940637 37 H 4.837382 2.712122 2.727986 4.579170 2.164359 38 H 6.868543 5.050938 4.643344 2.673095 3.408637 39 H 6.174720 5.893045 4.630176 2.676168 3.408831 40 H 3.768627 4.054080 2.687508 4.589870 2.152872 41 H 4.881979 7.144873 6.312063 9.892637 6.974371 42 H 7.644872 10.032706 9.642425 14.022128 10.653730 43 H 6.525307 8.729167 8.651155 13.647793 9.864763 44 H 3.036645 4.657471 4.596823 9.594929 5.754803 45 H 2.632296 3.939025 3.460206 7.924326 4.335089 46 H 2.767825 4.812809 4.173905 8.504854 5.045887 47 H 2.702460 4.521144 4.395333 9.366083 5.552456 48 H 3.438770 5.722676 5.394381 10.185841 6.497300 21 22 23 24 25 21 C 0.000000 22 C 1.384565 0.000000 23 C 2.412617 1.403707 0.000000 24 C 2.789614 2.427964 1.402583 0.000000 25 C 2.414016 2.788971 2.412424 1.386001 0.000000 26 C 8.073126 9.125013 9.075456 7.946758 6.719740 27 C 8.773125 9.697767 9.452908 8.210132 7.103543 28 C 10.154860 11.082933 10.819940 9.559707 8.475587 29 C 10.894563 11.919228 11.783889 10.582847 9.421581 30 C 10.347161 11.466514 11.491489 10.387190 9.142436 31 C 8.984713 10.124786 10.205472 9.149790 7.874982 32 H 9.159296 9.763765 9.470593 8.513544 7.820299 33 H 9.036377 10.112908 10.299798 9.433049 8.271573 34 H 5.217494 6.106835 5.922667 4.763383 3.562299 35 H 6.810336 8.079659 8.401453 7.531738 6.152610 36 H 2.904246 4.231966 5.275610 5.302808 4.309853 37 H 1.085426 2.131508 3.390235 3.874952 3.403623 38 H 2.146210 1.084321 2.159603 3.410304 3.873284 39 H 3.873938 3.410718 2.158951 1.084335 2.147556 40 H 3.397106 3.873618 3.395281 2.141626 1.084670 41 H 8.354146 9.167047 8.789780 7.490774 6.481675 42 H 11.974333 12.989983 12.829196 11.609546 10.468657 43 H 11.060867 12.230207 12.339912 11.285603 10.011312 44 H 6.749500 7.932938 8.257811 7.471190 6.201847 45 H 5.368981 6.427304 6.630111 5.826381 4.635615 46 H 6.386728 7.364485 7.248363 6.104305 4.888727 47 H 6.723899 7.869170 8.034911 7.091099 5.798227 48 H 7.796444 8.890146 8.889037 7.780480 6.509369 26 27 28 29 30 26 C 0.000000 27 C 1.395708 0.000000 28 C 2.407472 1.385791 0.000000 29 C 2.830304 2.432447 1.386089 0.000000 30 C 2.446535 2.788135 2.380162 1.390771 0.000000 31 C 1.395121 2.378429 2.717982 2.394736 1.385148 32 H 5.096123 5.020013 5.526156 6.069973 6.123869 33 H 3.356265 4.248755 4.655837 4.355296 3.472598 34 H 3.184238 3.591534 4.976664 5.866252 5.627451 35 H 2.736251 3.985893 4.944184 5.027692 4.105745 36 H 7.260567 8.300026 9.582253 9.993733 9.155846 37 H 8.386931 9.223645 10.587939 11.213194 10.543731 38 H 10.114436 10.733302 12.119015 12.923325 12.423022 39 H 8.163078 8.243995 9.545291 10.662534 10.607063 40 H 5.876278 6.141136 7.497187 8.499157 8.315580 41 H 2.149758 1.082819 2.146816 3.406527 3.870814 42 H 3.913683 3.409053 2.150566 1.083551 2.162943 43 H 3.413603 3.871590 3.377730 2.162965 1.084044 44 H 2.893415 4.180068 5.159178 5.229493 4.266368 45 H 3.452166 4.422323 5.654839 6.121123 5.460926 46 H 3.392451 3.684584 4.809082 5.576234 5.389385 47 H 4.037024 4.701223 5.648144 6.044207 5.545575 48 H 2.710939 3.143935 3.930906 4.346408 4.040997 31 32 33 34 35 31 C 0.000000 32 H 5.657532 0.000000 33 H 2.875984 4.162298 0.000000 34 H 4.428044 5.454312 5.253988 0.000000 35 H 2.847047 7.022350 4.374867 3.482455 0.000000 36 H 7.791947 9.443673 8.000421 5.288533 5.190719 37 H 9.162940 9.621750 9.117616 5.770229 6.836209 38 H 11.067210 10.620299 10.938271 7.146074 8.954456 39 H 9.442676 8.505409 9.804493 5.017076 8.062394 40 H 7.103354 7.221329 7.712427 2.706279 5.599560 41 H 3.368670 4.966586 4.966743 3.150418 4.454651 42 H 3.387989 6.721324 5.123235 6.919662 6.033592 43 H 2.137324 6.801632 3.697810 6.551292 4.602832 44 H 2.980695 5.162247 2.519725 3.537242 2.463132 45 H 4.150628 4.731116 3.710547 2.417214 3.272597 46 H 4.391134 7.471042 6.384287 2.539989 3.060163 47 H 4.553972 8.604559 6.672354 3.817667 2.508105 48 H 3.248046 7.613080 5.762230 3.646193 2.479177 36 37 38 39 40 36 H 0.000000 37 H 2.245075 0.000000 38 H 4.678197 2.454124 0.000000 39 H 6.323182 4.959267 4.306421 0.000000 40 H 4.795571 4.302082 4.957936 2.469801 0.000000 41 H 8.222495 8.915508 10.226291 7.420270 5.466098 42 H 11.056624 12.296132 13.998473 11.650825 9.528369 43 H 9.655272 11.172889 13.152982 11.559323 9.231507 44 H 5.523735 6.773452 8.755920 8.004850 5.757687 45 H 4.844052 5.577834 7.295615 6.339959 4.242101 46 H 5.831451 6.822627 8.381933 6.334412 4.033125 47 H 5.421740 6.902844 8.784770 7.515727 5.172322 48 H 6.725821 8.081273 9.875494 8.042795 5.680661 41 42 43 44 45 41 H 0.000000 42 H 4.291874 0.000000 43 H 4.954375 2.519313 0.000000 44 H 4.641218 6.239595 4.727109 0.000000 45 H 4.465076 7.177068 6.134706 1.769400 0.000000 46 H 3.442627 6.540711 6.255558 4.662974 4.354102 47 H 4.801728 6.966788 6.176665 4.774062 4.917843 48 H 3.410980 5.248478 4.792795 4.440330 4.801710 46 47 48 46 H 0.000000 47 H 1.772361 0.000000 48 H 1.772068 1.771388 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2432225 0.0693335 0.0646343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2349946290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.114418 0.014384 -0.005407 Rot= 0.999995 -0.000352 -0.001847 0.002429 Ang= -0.35 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 3.55D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3380 1966. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3201 387. Error on total polarization charges = 0.00824 SCF Done: E(RM06L) = -1795.28450719 A.U. after 12 cycles NFock= 12 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 -0.000852346 -0.000649882 -0.000296623 2 9 -0.001972782 -0.001548872 0.001285203 3 9 -0.001201209 0.000473058 0.000656546 4 8 -0.000679713 -0.000641671 0.001166123 5 7 0.000696851 -0.000688594 0.000824152 6 7 0.000779675 -0.001920910 0.001027262 7 7 0.000838623 -0.001062843 -0.001353455 8 7 -0.001022904 -0.001161493 -0.000135293 9 7 0.000197354 -0.000354668 0.000362610 10 6 -0.002712725 0.000454508 0.000211925 11 6 0.000463514 0.003678822 0.002189813 12 6 -0.001363958 0.002418090 -0.002151731 13 6 0.002062546 0.000447049 0.001551212 14 6 -0.002002179 -0.000697122 -0.000687575 15 6 -0.000047388 -0.000106036 0.000792866 16 6 0.001111231 0.000183713 0.000015370 17 6 0.000280685 0.000743052 0.000215368 18 6 0.000125396 -0.000679838 -0.000076210 19 6 -0.000187081 0.000555806 -0.000620842 20 6 -0.000823750 0.000317586 -0.000104865 21 6 0.000628936 -0.000690532 0.000828163 22 6 -0.001078160 0.000706134 -0.001175446 23 6 0.000995852 -0.000699074 0.000967039 24 6 -0.001421306 0.000808851 -0.000578238 25 6 0.001450819 -0.000872341 0.000114600 26 6 0.000066671 -0.000987612 -0.001064801 27 6 -0.000735641 -0.000968093 -0.000476120 28 6 0.002198855 -0.000454663 -0.001566663 29 6 -0.000876093 -0.000294916 0.000253419 30 6 0.000159246 0.000019843 -0.000300438 31 6 0.001696695 0.001147284 0.000040190 32 1 -0.000083063 -0.000150373 -0.000239475 33 1 -0.000171304 -0.000251665 -0.001025249 34 1 0.001760046 0.000485680 -0.000387055 35 1 -0.000177822 0.001320056 -0.000688241 36 1 0.000182101 0.000107921 0.000231135 37 1 -0.000122214 0.000263867 -0.000205504 38 1 0.000209880 -0.000086756 0.000274292 39 1 0.000361494 -0.000038952 0.000181656 40 1 -0.000294358 0.000152705 0.000061240 41 1 -0.000003422 0.000627908 -0.000001446 42 1 0.000344588 -0.000108824 -0.000063274 43 1 -0.000127900 -0.000038685 0.000233574 44 1 0.000004588 -0.000393219 0.000361517 45 1 0.001308314 0.000000540 -0.000259208 46 1 -0.000129464 0.000191537 -0.000129971 47 1 0.000072125 0.000098693 -0.000276541 48 1 0.000090696 0.000344927 0.000018985 ------------------------------------------------------------------- Cartesian Forces: Max 0.003678822 RMS 0.000919642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003891249 RMS 0.000785992 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 13 14 16 17 19 20 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 DE= -4.98D-04 DEPred=-1.16D-03 R= 4.31D-01 Trust test= 4.31D-01 RLast= 4.51D-01 DXMaxT set to 5.00D-02 ITU= 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 ITU= 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00000 0.00001 0.00070 0.00351 0.00504 Eigenvalues --- 0.00716 0.00759 0.00972 0.01123 0.01349 Eigenvalues --- 0.01580 0.01715 0.01785 0.01842 0.01993 Eigenvalues --- 0.02047 0.02106 0.02129 0.02132 0.02152 Eigenvalues --- 0.02173 0.02176 0.02192 0.02208 0.02218 Eigenvalues --- 0.02228 0.02231 0.02241 0.02249 0.02284 Eigenvalues --- 0.02440 0.02529 0.02694 0.03351 0.03567 Eigenvalues --- 0.04018 0.04410 0.04850 0.04902 0.05286 Eigenvalues --- 0.05411 0.05465 0.05648 0.05921 0.06006 Eigenvalues --- 0.07157 0.07542 0.08814 0.09157 0.11778 Eigenvalues --- 0.12772 0.14246 0.15182 0.15564 0.15764 Eigenvalues --- 0.15963 0.15994 0.15997 0.16002 0.16005 Eigenvalues --- 0.16009 0.16057 0.16113 0.16198 0.17059 Eigenvalues --- 0.17465 0.18845 0.19117 0.20224 0.21300 Eigenvalues --- 0.22064 0.22518 0.23028 0.23133 0.23358 Eigenvalues --- 0.23392 0.24062 0.24401 0.24664 0.24938 Eigenvalues --- 0.25003 0.25170 0.25225 0.25741 0.26029 Eigenvalues --- 0.28149 0.29392 0.29474 0.30190 0.30372 Eigenvalues --- 0.31541 0.33091 0.33402 0.34369 0.34409 Eigenvalues --- 0.34503 0.34545 0.34659 0.35181 0.35264 Eigenvalues --- 0.35344 0.35395 0.35464 0.35493 0.35517 Eigenvalues --- 0.35849 0.35998 0.36022 0.36717 0.37313 Eigenvalues --- 0.38180 0.38866 0.39438 0.40955 0.41592 Eigenvalues --- 0.42295 0.43190 0.43872 0.44392 0.45264 Eigenvalues --- 0.45754 0.46670 0.46886 0.47109 0.47187 Eigenvalues --- 0.48022 0.48691 0.49249 0.50338 0.50832 Eigenvalues --- 0.51784 0.52957 0.53193 0.55278 0.56921 Eigenvalues --- 0.62185 0.63133 1.27370 Eigenvalue 1 is 7.30D-07 Eigenvector: D65 D63 D67 D66 D64 1 0.38317 0.36376 0.35611 0.32207 0.30265 D68 D7 D5 D6 D13 1 0.29500 -0.16742 -0.16064 -0.15240 0.14417 Eigenvalue 2 is 1.04D-05 Eigenvector: D15 D16 D14 D18 D19 1 0.34187 0.30689 0.29327 0.27923 0.24426 D17 D59 D65 D62 D56 1 0.23064 0.17330 -0.17061 0.16303 0.16269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 RFO step: Lambda=-1.59595866D-03. RFO-DIIS uses 4 points instead of 5 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 9 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.34264 0.00000 0.38332 0.00000 0.27404 Iteration 1 RMS(Cart)= 0.05299207 RMS(Int)= 0.00096388 Iteration 2 RMS(Cart)= 0.00190477 RMS(Int)= 0.00001041 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00001039 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28918 0.00049 0.00328 0.00000 0.00328 3.29246 R2 3.23666 0.00018 0.00008 0.00000 0.00008 3.23673 R3 2.56944 0.00164 0.00167 0.00000 0.00167 2.57111 R4 2.55018 -0.00144 -0.00388 0.00000 -0.00388 2.54630 R5 2.66667 0.00108 -0.00242 0.00000 -0.00242 2.66425 R6 1.84317 -0.00089 -0.00252 0.00000 -0.00252 1.84065 R7 2.56637 -0.00032 0.00025 0.00000 0.00025 2.56662 R8 2.54766 0.00187 0.00273 0.00000 0.00272 2.55038 R9 2.73333 -0.00043 -0.00190 0.00000 -0.00190 2.73143 R10 2.50724 -0.00017 -0.00016 0.00000 -0.00015 2.50709 R11 2.57111 -0.00061 -0.00163 0.00000 -0.00162 2.56948 R12 2.49995 -0.00082 -0.00235 0.00000 -0.00236 2.49760 R13 2.47064 0.00002 -0.00068 0.00000 -0.00068 2.46996 R14 2.60536 0.00012 0.00022 0.00000 0.00021 2.60558 R15 2.20870 0.00051 0.00089 0.00000 0.00089 2.20959 R16 2.04359 -0.00012 -0.00002 0.00000 -0.00002 2.04357 R17 2.04310 0.00038 0.00125 0.00000 0.00125 2.04435 R18 2.93170 0.00133 -0.00108 0.00000 -0.00108 2.93063 R19 2.06538 -0.00020 -0.00203 0.00000 -0.00203 2.06334 R20 2.06345 -0.00005 0.00134 0.00000 0.00134 2.06479 R21 2.94579 0.00210 0.00666 0.00000 0.00666 2.95245 R22 2.86911 0.00019 0.00159 0.00000 0.00159 2.87070 R23 2.89014 -0.00066 -0.00161 0.00000 -0.00161 2.88854 R24 2.83602 0.00045 -0.00232 0.00000 -0.00232 2.83370 R25 2.06761 0.00108 0.00056 0.00000 0.00056 2.06817 R26 2.06496 -0.00024 -0.00080 0.00000 -0.00080 2.06416 R27 2.06479 -0.00016 -0.00036 0.00000 -0.00036 2.06443 R28 2.06524 0.00008 0.00042 0.00000 0.00042 2.06566 R29 2.59882 -0.00007 0.00069 0.00000 0.00069 2.59951 R30 2.04152 0.00009 0.00012 0.00000 0.00012 2.04164 R31 2.76668 -0.00003 -0.00076 0.00000 -0.00076 2.76592 R32 2.69260 -0.00025 -0.00152 0.00000 -0.00152 2.69108 R33 2.65270 0.00010 0.00092 0.00000 0.00092 2.65361 R34 2.65033 0.00056 0.00130 0.00000 0.00130 2.65163 R35 2.61645 -0.00071 -0.00163 0.00000 -0.00163 2.61482 R36 2.05116 0.00012 0.00008 0.00000 0.00008 2.05124 R37 2.65262 0.00038 0.00085 0.00000 0.00085 2.65347 R38 2.04907 0.00023 0.00067 0.00000 0.00067 2.04974 R39 2.65050 0.00020 0.00049 0.00000 0.00049 2.65099 R40 2.61916 -0.00066 -0.00144 0.00000 -0.00144 2.61772 R41 2.04910 0.00026 0.00082 0.00000 0.00082 2.04992 R42 2.04973 -0.00011 -0.00001 0.00000 -0.00001 2.04972 R43 2.63751 0.00036 -0.00103 0.00000 -0.00103 2.63648 R44 2.63640 -0.00107 0.00106 0.00000 0.00106 2.63745 R45 2.61877 0.00068 0.00142 0.00000 0.00143 2.62019 R46 2.04623 -0.00041 0.00012 0.00000 0.00012 2.04635 R47 2.61933 0.00045 0.00024 0.00000 0.00025 2.61958 R48 2.62818 0.00035 0.00035 0.00000 0.00035 2.62852 R49 2.04761 0.00006 0.00015 0.00000 0.00015 2.04776 R50 2.61755 -0.00005 -0.00056 0.00000 -0.00056 2.61699 R51 2.04855 -0.00002 0.00002 0.00000 0.00002 2.04856 A1 1.56026 -0.00002 -0.00062 0.00000 -0.00061 1.55965 A2 1.84342 0.00247 0.00929 0.00000 0.00929 1.85272 A3 1.91402 0.00060 0.00125 0.00000 0.00124 1.91526 A4 2.13382 -0.00267 -0.00742 0.00000 -0.00739 2.12643 A5 2.23016 0.00208 0.00478 0.00000 0.00481 2.23496 A6 1.77789 -0.00138 -0.00336 0.00000 -0.00336 1.77453 A7 1.77937 -0.00037 -0.00063 0.00000 -0.00065 1.77872 A8 1.95437 0.00024 -0.00034 0.00000 -0.00034 1.95403 A9 2.01947 0.00170 0.00354 0.00000 0.00355 2.02302 A10 2.11488 -0.00084 -0.00121 0.00000 -0.00120 2.11368 A11 2.14865 -0.00085 -0.00223 0.00000 -0.00223 2.14643 A12 1.93369 -0.00053 -0.00071 0.00000 -0.00067 1.93302 A13 2.13444 0.00044 0.00096 0.00000 0.00104 2.13547 A14 2.21354 0.00016 0.00067 0.00000 0.00075 2.21429 A15 1.97044 0.00137 0.00134 0.00000 0.00137 1.97181 A16 1.86285 0.00045 0.01046 0.00000 0.01047 1.87332 A17 1.90176 -0.00155 -0.01378 0.00000 -0.01377 1.88798 A18 1.92522 0.00000 0.00473 0.00000 0.00476 1.92998 A19 1.91352 -0.00069 -0.00466 0.00000 -0.00464 1.90888 A20 1.88775 0.00040 0.00188 0.00000 0.00185 1.88960 A21 1.91327 -0.00129 0.00243 0.00000 0.00244 1.91570 A22 1.91984 0.00177 0.00279 0.00000 0.00280 1.92265 A23 1.86449 0.00065 -0.00210 0.00000 -0.00210 1.86239 A24 1.90020 0.00089 0.00363 0.00000 0.00363 1.90384 A25 1.92755 0.00128 0.00130 0.00000 0.00130 1.92885 A26 1.93834 -0.00330 -0.00809 0.00000 -0.00809 1.93025 A27 1.94454 -0.00053 -0.00378 0.00000 -0.00378 1.94076 A28 1.92375 0.00189 0.00004 0.00000 0.00004 1.92379 A29 1.88664 -0.00104 -0.00516 0.00000 -0.00517 1.88147 A30 1.92158 -0.00095 0.00246 0.00000 0.00246 1.92403 A31 1.90132 0.00054 0.00369 0.00000 0.00370 1.90502 A32 1.88455 0.00010 0.00284 0.00000 0.00285 1.88740 A33 1.92515 0.00008 0.00032 0.00000 0.00032 1.92547 A34 1.92988 0.00034 0.00174 0.00000 0.00174 1.93162 A35 1.93479 -0.00060 -0.00239 0.00000 -0.00239 1.93240 A36 1.89176 -0.00000 0.00194 0.00000 0.00195 1.89370 A37 1.89100 0.00013 0.00025 0.00000 0.00025 1.89125 A38 1.89005 0.00007 -0.00184 0.00000 -0.00184 1.88821 A39 1.98754 -0.00022 0.00024 0.00000 0.00026 1.98779 A40 2.14525 -0.00068 -0.00415 0.00000 -0.00414 2.14111 A41 2.15038 0.00090 0.00388 0.00000 0.00389 2.15427 A42 1.93172 0.00010 0.00017 0.00000 0.00018 1.93190 A43 2.10093 0.00015 0.00084 0.00000 0.00085 2.10177 A44 2.25041 -0.00026 -0.00105 0.00000 -0.00105 2.24935 A45 1.99073 -0.00009 0.00061 0.00000 0.00062 1.99135 A46 2.08784 0.00051 -0.00009 0.00000 -0.00007 2.08776 A47 2.20435 -0.00041 -0.00035 0.00000 -0.00033 2.20401 A48 2.11570 -0.00025 0.00065 0.00000 0.00066 2.11636 A49 2.09598 0.00043 0.00044 0.00000 0.00044 2.09642 A50 2.07145 -0.00018 -0.00105 0.00000 -0.00105 2.07040 A51 2.11066 0.00013 0.00053 0.00000 0.00053 2.11119 A52 2.09900 -0.00038 -0.00111 0.00000 -0.00111 2.09789 A53 2.07351 0.00025 0.00056 0.00000 0.00056 2.07407 A54 2.09136 0.00025 0.00129 0.00000 0.00129 2.09266 A55 2.09907 0.00014 0.00077 0.00000 0.00077 2.09984 A56 2.09275 -0.00040 -0.00207 0.00000 -0.00207 2.09068 A57 2.09449 0.00037 0.00237 0.00000 0.00237 2.09687 A58 2.09765 0.00014 0.00011 0.00000 0.00011 2.09776 A59 2.09104 -0.00051 -0.00248 0.00000 -0.00248 2.08856 A60 2.09071 0.00044 0.00219 0.00000 0.00219 2.09290 A61 2.09332 -0.00049 -0.00262 0.00000 -0.00262 2.09071 A62 2.09914 0.00005 0.00044 0.00000 0.00044 2.09958 A63 2.11112 -0.00014 -0.00046 0.00000 -0.00046 2.11066 A64 2.08309 -0.00026 -0.00197 0.00000 -0.00197 2.08113 A65 2.08891 0.00040 0.00246 0.00000 0.00246 2.09137 A66 2.09748 0.00332 0.00211 0.00000 0.00211 2.09959 A67 2.14485 -0.00389 -0.00362 0.00000 -0.00361 2.14123 A68 2.04047 0.00058 0.00146 0.00000 0.00145 2.04191 A69 2.09241 -0.00029 -0.00015 0.00000 -0.00014 2.09226 A70 2.09045 0.00016 -0.00093 0.00000 -0.00092 2.08953 A71 2.10031 0.00012 0.00106 0.00000 0.00107 2.10138 A72 2.06728 0.00047 0.00171 0.00000 0.00171 2.06899 A73 2.07447 0.00008 0.00007 0.00000 0.00007 2.07454 A74 2.14143 -0.00055 -0.00178 0.00000 -0.00178 2.13965 A75 2.05939 0.00039 0.00201 0.00000 0.00201 2.06140 A76 2.10508 -0.00055 -0.00324 0.00000 -0.00324 2.10184 A77 2.11871 0.00017 0.00122 0.00000 0.00123 2.11994 A78 2.08110 -0.00024 -0.00070 0.00000 -0.00071 2.08039 A79 2.11806 0.00040 0.00154 0.00000 0.00154 2.11960 A80 2.08397 -0.00016 -0.00080 0.00000 -0.00080 2.08318 A81 2.07937 -0.00164 0.00073 0.00000 0.00077 2.08014 A82 2.05098 0.00160 0.00080 0.00000 0.00084 2.05182 A83 2.15156 0.00011 -0.00084 0.00000 -0.00082 2.15074 A84 3.14317 -0.00023 0.00090 0.00000 0.00090 3.14407 A85 3.13825 0.00027 0.00627 0.00000 0.00627 3.14452 D1 -0.01328 0.00071 0.00892 0.00000 0.00892 -0.00436 D2 3.12280 0.00038 0.01916 0.00000 0.01917 -3.14121 D3 0.01519 -0.00058 -0.00699 0.00000 -0.00699 0.00820 D4 -3.11068 -0.00041 -0.00522 0.00000 -0.00522 -3.11590 D5 1.24670 -0.00050 -0.03451 0.00000 -0.03451 1.21219 D6 -0.84218 -0.00188 -0.04227 0.00000 -0.04227 -0.88445 D7 -2.94765 0.00070 -0.03284 0.00000 -0.03284 -2.98049 D8 0.01633 -0.00040 0.00046 0.00000 0.00047 0.01679 D9 3.05647 -0.00025 -0.01144 0.00000 -0.01147 3.04500 D10 -0.02594 0.00086 0.00403 0.00000 0.00403 -0.02191 D11 -3.11211 -0.00061 -0.02270 0.00000 -0.02269 -3.13480 D12 -3.05897 0.00106 0.01787 0.00000 0.01784 -3.04113 D13 0.13805 -0.00040 -0.00886 0.00000 -0.00888 0.12917 D14 -1.35361 0.00089 -0.01982 0.00000 -0.01981 -1.37342 D15 2.81149 -0.00026 -0.03384 0.00000 -0.03382 2.77768 D16 0.77681 -0.00017 -0.03448 0.00000 -0.03449 0.74231 D17 1.66704 0.00090 -0.03452 0.00000 -0.03452 1.63252 D18 -0.45105 -0.00025 -0.04854 0.00000 -0.04853 -0.49958 D19 -2.48574 -0.00017 -0.04918 0.00000 -0.04920 -2.53494 D20 -0.00217 -0.00018 -0.00491 0.00000 -0.00491 -0.00709 D21 3.11956 0.00047 0.00313 0.00000 0.00312 3.12269 D22 -0.01260 0.00066 0.00725 0.00000 0.00725 -0.00535 D23 -3.13391 -0.00000 -0.00097 0.00000 -0.00097 -3.13488 D24 0.02252 -0.00090 -0.00647 0.00000 -0.00648 0.01604 D25 3.10558 0.00065 0.02176 0.00000 0.02175 3.12733 D26 0.00742 -0.00063 -0.00822 0.00000 -0.00822 -0.00080 D27 -3.12865 -0.00029 -0.01854 0.00000 -0.01853 3.13601 D28 0.00472 0.00017 0.00267 0.00000 0.00268 0.00740 D29 3.12287 0.00049 0.01573 0.00000 0.01573 3.13860 D30 1.27493 -0.00164 -0.06182 0.00000 -0.06182 1.21311 D31 -2.90739 0.00029 -0.05465 0.00000 -0.05465 -2.96204 D32 -0.77484 -0.00242 -0.06151 0.00000 -0.06151 -0.83634 D33 -2.92588 -0.00016 -0.04419 0.00000 -0.04419 -2.97008 D34 -0.82501 0.00177 -0.03701 0.00000 -0.03702 -0.86203 D35 1.30753 -0.00094 -0.04387 0.00000 -0.04388 1.26366 D36 -0.84886 -0.00010 -0.04189 0.00000 -0.04189 -0.89075 D37 1.25201 0.00183 -0.03472 0.00000 -0.03472 1.21730 D38 -2.89862 -0.00088 -0.04158 0.00000 -0.04157 -2.94020 D39 -0.97826 -0.00022 -0.00187 0.00000 -0.00187 -0.98013 D40 1.16040 -0.00047 -0.00130 0.00000 -0.00130 1.15910 D41 -3.06677 0.00010 -0.00089 0.00000 -0.00089 -3.06766 D42 -3.07506 -0.00026 -0.00885 0.00000 -0.00885 -3.08392 D43 -0.93641 -0.00051 -0.00829 0.00000 -0.00829 -0.94469 D44 1.11961 0.00006 -0.00788 0.00000 -0.00787 1.11174 D45 1.08211 -0.00033 -0.00769 0.00000 -0.00769 1.07442 D46 -3.06242 -0.00059 -0.00712 0.00000 -0.00712 -3.06954 D47 -1.00640 -0.00001 -0.00671 0.00000 -0.00671 -1.01311 D48 0.03818 -0.00005 -0.01877 0.00000 -0.01878 0.01940 D49 -3.07247 -0.00048 -0.01670 0.00000 -0.01671 -3.08918 D50 2.11777 -0.00051 -0.01638 0.00000 -0.01638 2.10140 D51 -0.99287 -0.00094 -0.01431 0.00000 -0.01431 -1.00718 D52 -2.05544 -0.00072 -0.01631 0.00000 -0.01631 -2.07174 D53 1.11711 -0.00115 -0.01424 0.00000 -0.01424 1.10287 D54 1.01769 0.00077 0.00074 0.00000 0.00074 1.01843 D55 3.10996 0.00104 0.00450 0.00000 0.00450 3.11446 D56 -1.07681 0.00095 0.00177 0.00000 0.00177 -1.07504 D57 -1.12222 -0.00061 0.00157 0.00000 0.00157 -1.12066 D58 0.97005 -0.00034 0.00533 0.00000 0.00532 0.97538 D59 3.06647 -0.00043 0.00259 0.00000 0.00259 3.06906 D60 3.09748 -0.00049 -0.00560 0.00000 -0.00559 3.09189 D61 -1.09343 -0.00023 -0.00184 0.00000 -0.00183 -1.09526 D62 1.00298 -0.00032 -0.00457 0.00000 -0.00457 0.99841 D63 2.29133 -0.00006 -0.03780 0.00000 -0.03780 2.25352 D64 -0.85629 -0.00044 -0.02658 0.00000 -0.02659 -0.88288 D65 -1.83976 -0.00010 -0.04088 0.00000 -0.04088 -1.88064 D66 1.29581 -0.00047 -0.02966 0.00000 -0.02966 1.26614 D67 0.23402 0.00007 -0.03327 0.00000 -0.03327 0.20075 D68 -2.91359 -0.00030 -0.02205 0.00000 -0.02205 -2.93565 D69 -0.01462 0.00037 0.00405 0.00000 0.00405 -0.01057 D70 -3.13092 0.00000 -0.01004 0.00000 -0.01004 -3.14096 D71 3.10953 0.00018 0.00212 0.00000 0.00211 3.11164 D72 -0.00678 -0.00019 -0.01197 0.00000 -0.01197 -0.01875 D73 3.00467 -0.00025 0.00634 0.00000 0.00634 3.01101 D74 -0.14779 -0.00005 0.01528 0.00000 0.01528 -0.13251 D75 -0.16348 0.00013 0.02114 0.00000 0.02114 -0.14234 D76 2.96725 0.00033 0.03008 0.00000 0.03008 2.99732 D77 3.12362 0.00024 0.01235 0.00000 0.01235 3.13597 D78 -0.02443 0.00010 0.00914 0.00000 0.00914 -0.01530 D79 -0.00726 0.00004 0.00354 0.00000 0.00354 -0.00372 D80 3.12788 -0.00010 0.00032 0.00000 0.00032 3.12820 D81 -3.12355 -0.00028 -0.01371 0.00000 -0.01372 -3.13727 D82 0.00645 -0.00012 -0.00946 0.00000 -0.00946 -0.00301 D83 0.00745 -0.00008 -0.00500 0.00000 -0.00500 0.00245 D84 3.13745 0.00007 -0.00075 0.00000 -0.00074 3.13671 D85 0.00216 0.00003 0.00042 0.00000 0.00042 0.00258 D86 -3.14108 -0.00008 -0.00236 0.00000 -0.00236 3.13975 D87 -3.13306 0.00017 0.00360 0.00000 0.00359 -3.12947 D88 0.00688 0.00006 0.00082 0.00000 0.00082 0.00770 D89 -3.14011 -0.00007 -0.00317 0.00000 -0.00317 3.13991 D90 0.00288 -0.00006 -0.00299 0.00000 -0.00299 -0.00011 D91 0.00312 0.00004 -0.00041 0.00000 -0.00040 0.00272 D92 -3.13707 0.00006 -0.00023 0.00000 -0.00023 -3.13731 D93 3.14030 0.00003 0.00172 0.00000 0.00172 -3.14116 D94 0.00462 -0.00006 -0.00159 0.00000 -0.00159 0.00303 D95 -0.00269 0.00001 0.00155 0.00000 0.00155 -0.00114 D96 -3.13837 -0.00008 -0.00177 0.00000 -0.00177 -3.14014 D97 -0.00254 0.00006 0.00249 0.00000 0.00249 -0.00005 D98 -3.13251 -0.00009 -0.00177 0.00000 -0.00177 -3.13427 D99 3.13312 0.00015 0.00581 0.00000 0.00581 3.13893 D100 0.00315 0.00000 0.00156 0.00000 0.00156 0.00471 D101 -3.11855 -0.00012 0.00276 0.00000 0.00276 -3.11579 D102 0.02933 -0.00043 -0.00759 0.00000 -0.00760 0.02174 D103 -0.00610 0.00020 0.00071 0.00000 0.00072 -0.00538 D104 -3.14140 -0.00010 -0.00964 0.00000 -0.00964 3.13214 D105 0.02851 -0.00092 -0.02155 0.00000 -0.02156 0.00695 D106 3.11442 0.00040 -0.00020 0.00000 -0.00020 3.11422 D107 -3.08308 -0.00139 -0.01957 0.00000 -0.01957 -3.10265 D108 0.00284 -0.00007 0.00179 0.00000 0.00179 0.00462 D109 -3.14088 -0.00009 -0.00180 0.00000 -0.00180 3.14050 D110 0.00478 -0.00022 -0.00254 0.00000 -0.00254 0.00224 D111 -0.00561 0.00022 0.00862 0.00000 0.00862 0.00301 D112 3.14005 0.00009 0.00788 0.00000 0.00788 -3.13525 D113 -3.13730 -0.00005 0.00106 0.00000 0.00106 -3.13624 D114 0.00101 -0.00000 0.00043 0.00000 0.00043 0.00144 D115 0.00020 0.00008 0.00181 0.00000 0.00181 0.00201 D116 3.13851 0.00013 0.00117 0.00000 0.00117 3.13969 D117 -0.00353 0.00006 0.00068 0.00000 0.00068 -0.00285 D118 3.12606 0.00032 0.00512 0.00000 0.00512 3.13118 D119 3.14137 0.00001 0.00133 0.00000 0.00133 -3.14049 D120 -0.01222 0.00027 0.00577 0.00000 0.00577 -0.00645 D121 3.08879 0.00114 0.01851 0.00000 0.01851 3.10731 D122 0.00203 -0.00007 -0.00252 0.00000 -0.00252 -0.00049 D123 -0.04104 0.00088 0.01415 0.00000 0.01415 -0.02689 D124 -3.12780 -0.00032 -0.00688 0.00000 -0.00688 -3.13468 Item Value Threshold Converged? Maximum Force 0.003891 0.000002 NO RMS Force 0.000786 0.000001 NO Maximum Displacement 0.336827 0.000006 NO RMS Displacement 0.053588 0.000004 NO Predicted change in Energy=-5.216128D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.880482 8.146979 6.739542 2 9 0 -1.803963 10.958968 2.983954 3 9 0 2.394866 9.348164 -0.053522 4 8 0 1.177768 8.318797 4.450572 5 7 0 1.084792 11.276153 4.957944 6 7 0 2.368025 11.056196 5.344766 7 7 0 2.210596 12.963565 4.110838 8 7 0 -0.465756 7.303090 6.526113 9 7 0 3.545101 3.951222 12.085846 10 6 0 2.991274 12.099756 4.813113 11 6 0 1.019022 12.401477 4.215824 12 6 0 0.035961 10.315054 5.213789 13 6 0 0.046775 9.127388 4.216605 14 6 0 -1.260264 8.291993 4.403060 15 6 0 -1.262570 7.060000 3.498267 16 6 0 -1.413582 7.882479 5.837418 17 6 0 -2.147315 7.422211 8.107343 18 6 0 -0.858322 7.036691 7.820734 19 6 0 2.793298 4.480149 11.363205 20 6 0 0.075338 6.384486 8.740092 21 6 0 -0.227881 6.236638 10.103200 22 6 0 0.656467 5.613135 10.965643 23 6 0 1.878454 5.120874 10.479758 24 6 0 2.193963 5.265215 9.120498 25 6 0 1.300028 5.889883 8.266361 26 6 0 0.158952 9.632469 2.788316 27 6 0 1.234549 9.246795 1.987798 28 6 0 1.344636 9.737318 0.695598 29 6 0 0.420173 10.613233 0.148105 30 6 0 -0.654310 11.009729 0.937430 31 6 0 -0.762815 10.517682 2.227363 32 1 0 4.054164 12.244814 4.949759 33 1 0 0.088502 12.771393 3.806392 34 1 0 1.025748 7.881684 5.307637 35 1 0 -2.107372 8.932761 4.139236 36 1 0 -2.701004 7.306318 9.027798 37 1 0 -1.162559 6.620836 10.499443 38 1 0 0.412247 5.506153 12.017039 39 1 0 3.136854 4.884455 8.742733 40 1 0 1.542440 5.994654 7.214337 41 1 0 1.980899 8.568310 2.381818 42 1 0 0.541599 10.976241 -0.865666 43 1 0 -1.403639 11.700078 0.567168 44 1 0 -0.914657 10.849824 5.163444 45 1 0 0.162031 9.935646 6.230656 46 1 0 -0.395220 6.431182 3.711415 47 1 0 -2.167061 6.467823 3.655330 48 1 0 -1.225114 7.353046 2.445846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813587 0.000000 3 F 8.684346 5.426888 0.000000 4 O 4.662435 4.244077 4.777843 0.000000 5 N 5.356232 3.513140 5.527045 3.002003 0.000000 6 N 6.160826 4.794619 5.662121 3.116030 1.358197 7 N 7.485230 4.626549 5.517879 4.770327 2.198268 8 N 2.566828 5.263377 7.460367 2.835613 4.544071 9 N 9.352832 12.671442 13.334702 9.109193 10.512598 10 C 7.335741 5.257520 5.622375 4.209025 2.081819 11 C 6.298892 3.401115 5.426139 4.092503 1.349601 12 C 3.941334 2.961775 5.851827 2.423069 1.445412 13 C 3.986885 2.880859 4.878141 1.409860 2.498851 14 C 2.846979 3.069565 5.859743 2.438642 3.835674 15 C 3.782199 3.969834 5.588178 2.906321 5.041499 16 C 1.742293 4.214195 7.166288 2.971331 4.304924 17 C 1.712805 6.235035 9.536269 5.023149 5.934484 18 C 2.547714 6.298646 8.827799 4.140948 5.472138 19 C 8.186311 11.546504 12.417648 8.070295 9.493789 20 C 3.980635 7.588859 9.565105 4.832897 6.265145 21 C 4.690404 8.687238 10.941636 6.185745 7.320757 22 C 6.065501 9.916603 11.764118 7.073790 8.267144 23 C 6.767127 10.189731 11.361631 6.860667 8.307093 24 C 6.302660 9.276822 10.043579 5.671440 7.395167 25 C 4.990223 7.951994 9.076279 4.524911 6.324860 26 C 5.201637 2.377165 3.627146 2.350917 2.875093 27 C 6.381391 3.627177 2.350234 2.632425 3.600346 28 C 7.543876 4.079543 1.347444 4.017446 4.539066 29 C 7.773273 3.620546 2.353820 4.934532 4.900585 30 C 6.842199 2.347880 3.611129 4.789550 4.388621 31 C 5.519466 1.360571 4.067082 3.680165 3.383046 32 H 8.251357 6.311532 6.014705 4.892489 3.123386 33 H 6.229241 2.746400 5.651261 4.628939 2.134106 34 H 4.168857 4.782932 5.724253 0.974032 3.412944 35 H 2.824313 2.352074 6.166192 3.356490 4.043721 36 H 2.444389 7.118609 10.611663 6.084487 6.830487 37 H 4.406498 8.701343 11.465542 6.704405 7.578309 38 H 6.757810 10.781531 12.821476 8.108539 9.141993 39 H 7.131982 9.719820 9.891882 5.835697 7.706451 40 H 4.941677 7.330687 8.049499 3.629466 5.761509 41 H 6.542195 4.516968 2.590448 2.233164 3.843416 42 H 8.806506 4.507941 2.597077 5.977383 5.856572 43 H 7.273499 2.559366 4.510587 5.759996 5.064673 44 H 3.695122 2.356471 6.358039 3.360436 2.054698 45 H 3.565836 3.931080 6.694892 2.610483 2.065972 46 H 4.276687 4.797354 5.519792 2.565879 5.217089 47 H 3.583420 4.555543 6.546993 3.904663 5.949066 48 H 4.669733 3.691517 4.830278 3.274972 5.199718 6 7 8 9 10 6 N 0.000000 7 N 2.277152 0.000000 8 N 4.848886 6.710990 0.000000 9 N 9.864498 12.108013 7.631031 0.000000 10 C 1.326693 1.359711 6.155764 10.936086 0.000000 11 C 2.214521 1.321670 5.790989 11.820539 2.082683 12 C 2.450504 3.600021 3.323528 10.001879 3.475569 13 C 3.221994 4.405629 2.987403 10.047683 4.226212 14 C 4.657479 5.827165 2.473161 10.047837 5.722131 15 C 5.706168 6.876787 3.140359 10.321081 6.724816 16 C 4.961424 6.475583 1.307045 8.893041 6.183638 17 C 6.420745 8.103705 2.311304 7.764011 7.690025 18 C 5.718054 7.636060 1.378811 6.863049 7.035609 19 C 8.924509 11.176078 6.479807 1.169266 10.049941 20 C 6.213656 8.323076 2.457299 5.399454 7.522510 21 C 7.253244 9.333066 3.740248 4.836260 8.527845 22 C 8.009406 10.170176 4.881061 3.515824 9.240195 23 C 7.863578 10.108475 5.088094 2.593322 9.058368 24 C 6.915339 9.184856 4.237674 3.513608 8.117896 25 C 6.030516 8.254362 2.853702 4.836034 7.303955 26 C 3.666393 4.129711 4.448301 11.409936 4.267242 27 C 3.978434 4.390256 5.221621 11.634102 4.382679 28 C 4.939790 4.777282 6.572510 12.963746 5.024585 29 C 5.567372 4.942968 7.240228 14.023453 5.530155 30 C 5.344276 4.700605 6.708808 13.847193 5.431332 31 C 4.450883 4.286140 5.375974 12.604215 4.825168 32 H 2.100455 2.149217 6.880058 10.952925 1.081410 33 H 3.241099 2.152417 6.132407 12.581449 3.144944 34 H 3.446826 5.353662 2.010979 8.230419 4.679741 35 H 5.098182 5.907033 3.323840 10.950561 6.039881 36 H 7.302148 8.961292 3.354814 7.721539 8.552348 37 H 7.662123 9.613670 4.091254 5.639644 8.922289 38 H 8.896474 11.016127 5.843812 3.498188 10.100669 39 H 7.087147 9.358655 4.872575 3.494853 8.217279 40 H 5.458579 7.657928 2.493693 5.649590 6.718428 41 H 3.888252 4.728693 4.976152 10.859669 4.404902 42 H 6.473924 5.612539 8.315359 15.037074 6.285835 43 H 6.120905 5.216961 7.464727 14.738207 6.123973 44 H 3.294157 3.917025 3.825925 10.742431 4.115989 45 H 2.628087 4.225936 2.722456 9.030047 3.833721 46 H 5.629752 7.044277 2.947494 9.581620 6.694387 47 H 6.668910 7.846402 3.439986 10.489789 7.724477 48 H 5.918420 6.786326 4.150626 11.280823 6.775923 11 12 13 14 15 11 C 0.000000 12 C 2.513067 0.000000 13 C 3.415395 1.550820 0.000000 14 C 4.702984 2.535795 1.562370 0.000000 15 C 5.852515 3.901868 2.550389 1.528549 0.000000 16 C 5.382237 2.899570 2.511867 1.499531 2.484131 17 C 7.068430 4.637660 4.781161 3.907057 4.707181 18 C 6.730581 4.282939 4.263796 3.663036 4.341391 19 C 10.815755 8.914278 8.956233 8.910956 9.217535 20 C 7.587076 5.280694 5.290204 4.922627 5.451884 21 C 8.615173 6.372553 6.563831 6.146698 6.735996 22 C 9.579827 7.454991 7.633558 7.342863 7.844605 23 C 9.642753 7.622645 7.657303 7.538820 7.897307 24 C 8.738567 6.739453 6.601134 6.583866 6.839471 25 C 7.673765 5.522518 5.334099 5.220184 5.538123 26 C 3.231858 2.522690 1.519111 2.533465 3.023632 27 C 3.868148 3.603444 2.528368 3.601281 3.646806 28 C 4.426709 4.739246 3.801834 4.756021 4.671243 29 C 4.483611 5.088977 4.347396 5.129977 5.165334 30 C 3.935082 4.387060 3.845480 4.445657 4.746391 31 C 3.267660 3.098038 2.558405 3.151953 3.717596 32 H 3.126546 4.465383 5.129817 6.645812 7.566821 33 H 1.081823 2.831454 3.667259 4.715953 5.877104 34 H 4.649798 2.628645 1.923672 2.492481 3.030739 35 H 4.670353 2.767539 2.164305 1.094431 2.152154 36 H 7.934377 5.575853 5.832166 4.943226 5.718870 37 H 8.812433 6.559103 6.871633 6.322040 7.015649 38 H 10.429411 8.339744 8.607768 8.278337 8.819802 39 H 9.026834 7.180556 6.930865 7.055403 7.182780 40 H 7.093126 4.993749 4.586658 4.586523 4.776214 41 H 4.356828 3.854084 2.723940 3.829740 3.747206 42 H 5.299129 6.136172 5.430707 6.181535 6.134809 43 H 4.435531 5.057848 4.694766 5.133193 5.490134 44 H 2.654190 1.091874 2.188069 2.690749 4.154110 45 H 3.297621 1.092640 2.173239 2.839829 4.214828 46 H 6.156211 4.186587 2.778507 2.165477 1.092309 47 H 6.758219 4.699285 3.505622 2.170017 1.092449 48 H 5.801346 4.245622 2.810974 2.171069 1.093101 16 17 18 19 20 16 C 0.000000 17 C 2.429562 0.000000 18 C 2.226479 1.375600 0.000000 19 C 7.733564 6.608028 5.693798 0.000000 20 C 3.589760 2.533266 1.463664 4.230193 0.000000 21 C 4.723513 3.012185 2.499438 3.714888 1.404231 22 C 5.977768 4.393613 3.769821 2.451073 2.426061 23 C 6.325763 5.208774 4.269743 1.424060 2.806133 24 C 5.535618 4.952355 3.760846 2.450564 2.426118 25 C 4.151371 3.775910 2.484397 3.715864 1.403181 26 C 3.851279 6.204527 5.753098 10.344800 6.780856 27 C 4.867600 7.225991 6.579347 10.632445 7.424962 28 C 6.122623 8.513954 7.931832 11.980580 8.807183 29 C 6.571755 8.951206 8.561275 13.000959 9.582455 30 C 5.862258 8.155183 7.950253 12.775688 9.099824 31 C 4.516668 6.787705 6.588795 11.513529 7.758959 32 H 7.050826 8.466769 7.713596 10.149488 8.033749 33 H 5.502981 7.218781 7.063867 11.539761 8.070573 34 H 2.496197 4.256501 3.252597 7.166909 3.863499 35 H 2.113826 4.246084 4.325348 9.799390 5.694366 36 H 3.488257 1.080388 2.219275 6.605203 2.939494 37 H 4.836241 2.708152 2.727816 4.580113 2.164155 38 H 6.867917 5.050580 4.643906 2.673871 3.409305 39 H 6.175391 5.896301 4.630726 2.673644 3.409248 40 H 3.768004 4.055820 2.686487 4.590368 2.152274 41 H 4.892243 7.151038 6.323673 9.901433 6.987696 42 H 7.637109 10.018796 9.640195 14.029065 10.657025 43 H 6.507665 8.701002 8.640530 13.649032 9.861013 44 H 3.083554 4.683430 4.648048 9.631134 5.806182 45 H 2.617764 3.895176 3.460262 7.939086 4.349198 46 H 2.768252 4.834891 4.179427 8.516048 5.050861 47 H 2.707488 4.553204 4.403067 9.379091 5.557886 48 H 3.437816 5.736531 5.396669 10.194139 6.499755 21 22 23 24 25 21 C 0.000000 22 C 1.383704 0.000000 23 C 2.413167 1.404158 0.000000 24 C 2.788315 2.426830 1.402842 0.000000 25 C 2.414275 2.788706 2.413520 1.385237 0.000000 26 C 8.073960 9.125307 9.081269 7.956802 6.731863 27 C 8.778354 9.702544 9.463151 8.224894 7.119937 28 C 10.160243 11.088565 10.831727 9.576012 8.492420 29 C 10.893965 11.919561 11.791338 10.594880 9.433465 30 C 10.342900 11.463264 11.495631 10.395899 9.151257 31 C 8.980106 10.120596 10.208029 9.156760 7.882978 32 H 8.999558 9.576762 9.277130 8.340877 7.679210 33 H 9.080359 10.139927 10.308646 9.434798 8.289409 34 H 5.222565 6.107022 5.924527 4.769545 3.577227 35 H 6.809583 8.078276 8.403542 7.534279 6.156512 36 H 2.901213 4.230215 5.277859 5.304281 4.312114 37 H 1.085467 2.131117 3.390876 3.873686 3.403716 38 H 2.146195 1.084676 2.159036 3.409180 3.873368 39 H 3.873075 3.409490 2.157943 1.084770 2.147497 40 H 3.396781 3.873344 3.396965 2.142432 1.084663 41 H 8.362724 9.174379 8.801815 7.507706 6.501186 42 H 11.973803 12.990611 12.837100 11.621945 10.480466 43 H 11.052940 12.223878 12.341698 11.292018 10.017273 44 H 6.793698 7.972256 8.299732 7.517291 6.255713 45 H 5.369478 6.430294 6.647031 5.856012 4.669833 46 H 6.396935 7.375573 7.259268 6.109136 4.890236 47 H 6.737128 7.883113 8.046942 7.094566 5.797959 48 H 7.802301 8.896886 8.897104 7.784607 6.511189 26 27 28 29 30 26 C 0.000000 27 C 1.395164 0.000000 28 C 2.407552 1.386547 0.000000 29 C 2.828578 2.432042 1.386221 0.000000 30 C 2.446226 2.789085 2.381868 1.390954 0.000000 31 C 1.395681 2.379497 2.719673 2.394139 1.384851 32 H 5.164190 5.070657 5.632669 6.238896 6.308244 33 H 3.300649 4.128377 4.523330 4.260366 3.447633 34 H 3.188033 3.595616 4.981563 5.869314 5.630805 35 H 2.729616 3.986946 4.941894 5.014140 4.083718 36 H 7.247169 8.295519 9.576143 9.976291 9.130075 37 H 8.383185 9.224418 10.588383 11.206894 10.533413 38 H 10.112366 10.735653 12.122175 12.921065 12.417110 39 H 8.177200 8.263046 9.566540 10.680210 10.621424 40 H 5.893844 6.163435 7.519350 8.516008 8.329241 41 H 2.148759 1.082882 2.148196 3.406912 3.871835 42 H 3.911998 3.407846 2.148801 1.083628 2.163902 43 H 3.413239 3.872573 3.379635 2.164055 1.084053 44 H 2.876773 4.156142 5.128715 5.195322 4.237045 45 H 3.455666 4.430198 5.663457 6.125617 5.462445 46 H 3.377492 3.681668 4.801331 5.554421 5.359591 47 H 4.022068 4.698329 5.637519 6.014884 5.504935 48 H 2.688622 3.137839 3.918129 4.314557 3.996557 31 32 33 34 35 31 C 0.000000 32 H 5.796353 0.000000 33 H 2.880501 4.160655 0.000000 34 H 4.431199 5.323183 5.200136 0.000000 35 H 2.824016 7.042100 4.434833 3.505191 0.000000 36 H 7.766296 9.308676 8.056766 5.297105 5.186111 37 H 9.152732 9.467963 9.175589 5.773498 6.833000 38 H 11.060467 10.422071 10.968284 7.143921 8.952647 39 H 9.454665 8.330846 9.791001 5.023946 8.067395 40 H 7.116312 7.106446 7.723485 2.731915 5.604449 41 H 3.369254 4.940590 4.824571 3.153441 4.464897 42 H 3.388008 6.911335 5.025533 6.922452 6.020125 43 H 2.136578 7.020787 3.723811 6.553937 4.573069 44 H 2.958707 5.165350 2.557410 3.549059 2.479254 45 H 4.149754 4.703366 3.731477 2.411790 3.244997 46 H 4.363143 7.424879 6.359346 2.582834 3.061436 47 H 4.518003 8.587945 6.696669 3.863049 2.512697 48 H 3.205678 7.620351 5.738915 3.679087 2.478194 36 37 38 39 40 36 H 0.000000 37 H 2.236612 0.000000 38 H 4.676375 2.454716 0.000000 39 H 6.326710 4.958427 4.304772 0.000000 40 H 4.797490 4.301284 4.958014 2.471981 0.000000 41 H 8.226901 8.920192 10.231078 7.440985 5.492650 42 H 11.039177 12.289809 13.996523 11.669041 9.544860 43 H 9.621359 11.158266 13.143884 11.571890 9.242083 44 H 5.539017 6.813126 8.791317 8.050570 5.815167 45 H 4.788982 5.564625 7.291450 6.377667 4.290056 46 H 5.860583 6.833894 8.395896 6.338933 4.026854 47 H 5.463660 6.919127 8.803170 7.517994 5.162443 48 H 6.745556 8.087055 9.884315 8.048073 5.678300 41 42 43 44 45 41 H 0.000000 42 H 4.291371 0.000000 43 H 4.955403 2.522083 0.000000 44 H 4.618117 6.203775 4.699764 0.000000 45 H 4.471179 7.182248 6.135115 1.770288 0.000000 46 H 3.461371 6.518041 6.218076 4.680022 4.351824 47 H 4.820731 6.935566 6.123402 4.800506 4.907420 48 H 3.429211 5.216793 4.738986 4.439502 4.787356 46 47 48 46 H 0.000000 47 H 1.773107 0.000000 48 H 1.772067 1.770236 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2422693 0.0697037 0.0646809 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.3275157957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000139 0.003986 -0.004124 Rot= 1.000000 -0.000249 -0.000236 -0.000247 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= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2807 1553. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1278 227. Error on total polarization charges = 0.00824 SCF Done: E(RM06L) = -1795.28497662 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 -0.000238337 -0.000335460 -0.000020034 2 9 -0.000371455 -0.000721896 0.000807957 3 9 -0.000185998 -0.000009912 0.000022272 4 8 0.000016451 -0.000123453 0.001152512 5 7 -0.000263433 -0.000679795 -0.000847831 6 7 0.000133140 -0.000141110 0.000572424 7 7 0.000889214 -0.000234761 -0.000581007 8 7 -0.000223636 -0.000119932 0.000010444 9 7 -0.000338757 0.000306222 -0.000178894 10 6 -0.000241896 0.000100598 0.000001318 11 6 -0.000587660 0.001084298 0.000977066 12 6 -0.000287228 0.000664692 -0.000335107 13 6 0.000731431 -0.000143375 0.000166106 14 6 -0.000705293 -0.000177691 -0.000437894 15 6 -0.000325880 0.000209062 0.000108076 16 6 0.000253888 0.000045688 0.000207994 17 6 0.000240322 0.000118600 0.000000087 18 6 -0.000240967 -0.000194003 -0.000000554 19 6 0.000393985 -0.000448850 0.000151472 20 6 -0.000199131 0.000009782 0.000184103 21 6 0.000241329 -0.000197403 0.000059466 22 6 -0.000314682 0.000176345 -0.000164742 23 6 0.000173703 0.000006315 0.000183868 24 6 -0.000285083 0.000197655 -0.000286156 25 6 0.000420915 -0.000273523 0.000034111 26 6 -0.000153129 0.000280058 0.000103776 27 6 0.000234646 -0.000227821 -0.000602557 28 6 0.000742312 -0.000167232 -0.000266745 29 6 -0.000535200 0.000008622 0.000082478 30 6 0.000194244 -0.000029063 -0.000363918 31 6 0.000478651 -0.000012597 0.000139517 32 1 -0.000020398 -0.000063615 -0.000064738 33 1 -0.000013803 -0.000024607 -0.000070813 34 1 0.000440746 -0.000054180 -0.000366776 35 1 -0.000173926 0.000495813 -0.000305057 36 1 0.000081565 0.000065838 0.000112541 37 1 -0.000074659 0.000136066 -0.000105987 38 1 0.000089242 -0.000024595 0.000048398 39 1 0.000069712 -0.000007440 0.000084227 40 1 -0.000113167 0.000092924 0.000072812 41 1 -0.000162737 0.000349010 -0.000227746 42 1 0.000130072 -0.000010202 -0.000048630 43 1 -0.000024922 -0.000020186 0.000099734 44 1 -0.000430477 -0.000025989 0.000052474 45 1 0.000369628 -0.000057619 -0.000193825 46 1 0.000013262 0.000044941 -0.000005075 47 1 0.000042915 0.000025335 -0.000032567 48 1 0.000130482 0.000108444 0.000071421 ------------------------------------------------------------------- Cartesian Forces: Max 0.001152512 RMS 0.000328353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002492964 RMS 0.000352267 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 10 11 12 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 DE= -4.69D-04 DEPred=-5.22D-04 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 8.4090D-02 6.6994D-01 Trust test= 9.00D-01 RLast= 2.23D-01 DXMaxT set to 8.41D-02 ITU= 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 ITU= 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00000 0.00009 0.00104 0.00397 0.00483 Eigenvalues --- 0.00619 0.00778 0.01007 0.01100 0.01138 Eigenvalues --- 0.01505 0.01673 0.01785 0.01835 0.01928 Eigenvalues --- 0.02009 0.02047 0.02111 0.02131 0.02136 Eigenvalues --- 0.02163 0.02175 0.02187 0.02198 0.02208 Eigenvalues --- 0.02219 0.02230 0.02233 0.02241 0.02248 Eigenvalues --- 0.02277 0.02445 0.02623 0.03298 0.03449 Eigenvalues --- 0.04099 0.04364 0.04816 0.04894 0.05149 Eigenvalues --- 0.05393 0.05421 0.05629 0.05903 0.05941 Eigenvalues --- 0.06973 0.07352 0.08861 0.09084 0.11188 Eigenvalues --- 0.12643 0.13859 0.15250 0.15667 0.15732 Eigenvalues --- 0.15965 0.15993 0.15997 0.16000 0.16006 Eigenvalues --- 0.16008 0.16069 0.16129 0.16187 0.17116 Eigenvalues --- 0.17319 0.18791 0.19081 0.19803 0.20634 Eigenvalues --- 0.21321 0.22109 0.22591 0.23108 0.23372 Eigenvalues --- 0.23592 0.24085 0.24382 0.24686 0.24841 Eigenvalues --- 0.25002 0.25013 0.25248 0.25747 0.25897 Eigenvalues --- 0.26210 0.28648 0.29418 0.30267 0.30403 Eigenvalues --- 0.31227 0.32827 0.33149 0.34341 0.34362 Eigenvalues --- 0.34416 0.34532 0.34616 0.34962 0.35176 Eigenvalues --- 0.35275 0.35325 0.35396 0.35481 0.35493 Eigenvalues --- 0.35516 0.35888 0.36005 0.36038 0.36964 Eigenvalues --- 0.37233 0.37724 0.38857 0.40747 0.41576 Eigenvalues --- 0.42277 0.43143 0.43870 0.44429 0.45282 Eigenvalues --- 0.45690 0.46670 0.46883 0.47025 0.47120 Eigenvalues --- 0.47992 0.48351 0.48850 0.49743 0.50529 Eigenvalues --- 0.51597 0.52506 0.53146 0.55212 0.56078 Eigenvalues --- 0.61884 0.63177 1.26939 Eigenvalue 1 is 2.16D-06 Eigenvector: D65 D63 D67 D66 D64 1 0.33938 0.32346 0.31547 0.29478 0.27887 D68 D15 D7 D16 D5 1 0.27087 0.20630 -0.20060 0.19878 -0.19137 Eigenvalue 2 is 8.96D-05 Eigenvector: D15 D18 D16 D19 D14 1 -0.28371 -0.27834 -0.25331 -0.24793 -0.23864 D17 D65 D67 D63 D59 1 -0.23327 0.22718 0.21085 0.20369 -0.20339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 RFO step: Lambda=-1.94290166D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.47236 -0.10768 0.24399 -2.00000 0.85623 RFO-DIIS coefs: 1.53510 Iteration 1 RMS(Cart)= 0.03620207 RMS(Int)= 0.00034666 Iteration 2 RMS(Cart)= 0.00063573 RMS(Int)= 0.00002181 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00002181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00016 0.00310 0.00042 0.00353 3.29599 R2 3.23673 0.00004 -0.00033 -0.00009 -0.00042 3.23631 R3 2.57111 0.00050 0.00219 -0.00108 0.00112 2.57222 R4 2.54630 -0.00015 -0.00214 0.00301 0.00087 2.54717 R5 2.66425 0.00060 -0.00029 0.00129 0.00100 2.66525 R6 1.84065 -0.00037 -0.00098 0.00022 -0.00076 1.83989 R7 2.56662 0.00020 0.00047 0.00107 0.00154 2.56816 R8 2.55038 0.00052 0.00212 -0.00084 0.00129 2.55166 R9 2.73143 -0.00004 -0.00043 0.00192 0.00149 2.73292 R10 2.50709 -0.00001 0.00046 -0.00061 -0.00016 2.50693 R11 2.56948 -0.00010 -0.00107 0.00026 -0.00082 2.56866 R12 2.49760 0.00061 -0.00096 0.00297 0.00201 2.49961 R13 2.46996 0.00007 -0.00050 -0.00039 -0.00089 2.46907 R14 2.60558 0.00011 0.00030 0.00005 0.00034 2.60592 R15 2.20959 -0.00047 0.00024 -0.00019 0.00004 2.20963 R16 2.04357 -0.00004 0.00013 -0.00012 0.00001 2.04358 R17 2.04435 0.00003 0.00050 -0.00029 0.00021 2.04456 R18 2.93063 0.00017 0.00260 -0.00167 0.00092 2.93155 R19 2.06334 0.00036 -0.00117 0.00287 0.00170 2.06504 R20 2.06479 -0.00012 0.00038 -0.00053 -0.00015 2.06464 R21 2.95245 0.00077 0.00571 0.00103 0.00674 2.95920 R22 2.87070 0.00008 0.00218 -0.00248 -0.00030 2.87041 R23 2.88854 -0.00040 -0.00061 -0.00016 -0.00077 2.88777 R24 2.83370 0.00051 -0.00074 0.00284 0.00209 2.83580 R25 2.06817 0.00050 0.00045 0.00027 0.00072 2.06890 R26 2.06416 -0.00002 -0.00008 0.00004 -0.00004 2.06412 R27 2.06443 -0.00005 -0.00054 0.00101 0.00047 2.06490 R28 2.06566 -0.00003 0.00010 -0.00021 -0.00011 2.06555 R29 2.59951 -0.00023 0.00022 -0.00070 -0.00049 2.59902 R30 2.04164 0.00005 0.00005 0.00013 0.00019 2.04183 R31 2.76592 0.00009 0.00001 0.00022 0.00023 2.76616 R32 2.69108 0.00008 -0.00097 0.00262 0.00165 2.69273 R33 2.65361 -0.00015 0.00080 -0.00078 0.00002 2.65363 R34 2.65163 0.00015 0.00146 -0.00118 0.00028 2.65191 R35 2.61482 -0.00016 -0.00102 0.00104 0.00002 2.61484 R36 2.05124 0.00008 -0.00016 0.00052 0.00036 2.05160 R37 2.65347 0.00013 0.00093 -0.00083 0.00010 2.65357 R38 2.04974 0.00003 0.00034 -0.00031 0.00003 2.04977 R39 2.65099 0.00012 0.00054 -0.00019 0.00034 2.65133 R40 2.61772 -0.00018 -0.00104 0.00081 -0.00023 2.61749 R41 2.04992 0.00003 0.00053 -0.00057 -0.00003 2.04989 R42 2.04972 -0.00009 -0.00033 0.00021 -0.00012 2.04960 R43 2.63648 0.00074 -0.00035 0.00046 0.00012 2.63659 R44 2.63745 -0.00107 -0.00070 0.00022 -0.00048 2.63698 R45 2.62019 0.00020 0.00138 -0.00065 0.00073 2.62092 R46 2.04635 -0.00041 -0.00012 -0.00052 -0.00065 2.04570 R47 2.61958 0.00036 0.00049 -0.00013 0.00036 2.61994 R48 2.62852 0.00006 0.00035 0.00018 0.00053 2.62906 R49 2.04776 0.00006 0.00017 -0.00018 -0.00001 2.04775 R50 2.61699 0.00019 -0.00058 0.00018 -0.00040 2.61659 R51 2.04856 -0.00003 -0.00008 0.00008 -0.00000 2.04856 A1 1.55965 0.00005 -0.00055 0.00077 0.00032 1.55997 A2 1.85272 0.00082 0.00516 -0.00346 0.00170 1.85442 A3 1.91526 -0.00004 0.00079 -0.00074 0.00010 1.91535 A4 2.12643 -0.00100 -0.00288 -0.00288 -0.00574 2.12069 A5 2.23496 0.00105 0.00029 0.00301 0.00333 2.23829 A6 1.77453 0.00005 -0.00140 -0.00024 -0.00162 1.77291 A7 1.77872 -0.00000 0.00083 -0.00247 -0.00163 1.77709 A8 1.95403 0.00011 -0.00050 0.00205 0.00162 1.95564 A9 2.02302 0.00021 0.00105 0.00186 0.00295 2.02596 A10 2.11368 -0.00012 -0.00052 -0.00046 -0.00095 2.11272 A11 2.14643 -0.00009 -0.00060 -0.00140 -0.00197 2.14445 A12 1.93302 -0.00021 -0.00123 0.00131 0.00011 1.93313 A13 2.13547 0.00011 -0.00230 0.00071 -0.00157 2.13390 A14 2.21429 0.00011 0.00387 -0.00268 0.00120 2.21548 A15 1.97181 -0.00022 0.00250 -0.00226 0.00025 1.97206 A16 1.87332 0.00035 0.00380 0.00051 0.00434 1.87766 A17 1.88798 -0.00014 -0.00238 0.00028 -0.00211 1.88588 A18 1.92998 0.00016 0.00425 -0.00453 -0.00026 1.92971 A19 1.90888 -0.00019 -0.00612 0.00340 -0.00272 1.90616 A20 1.88960 0.00007 -0.00227 0.00286 0.00058 1.89018 A21 1.91570 -0.00043 0.00305 0.00155 0.00460 1.92031 A22 1.92265 0.00056 0.00139 0.00017 0.00154 1.92419 A23 1.86239 0.00056 0.00104 0.00038 0.00146 1.86385 A24 1.90384 0.00028 -0.00190 0.00117 -0.00075 1.90308 A25 1.92885 0.00009 0.00183 -0.00361 -0.00174 1.92711 A26 1.93025 -0.00105 -0.00534 0.00031 -0.00502 1.92523 A27 1.94076 -0.00017 -0.00170 0.00046 -0.00127 1.93949 A28 1.92379 0.00052 -0.00263 0.00972 0.00708 1.93088 A29 1.88147 -0.00028 -0.00244 -0.00130 -0.00375 1.87772 A30 1.92403 -0.00023 0.00483 -0.00302 0.00181 1.92585 A31 1.90502 0.00008 0.00072 -0.00289 -0.00215 1.90286 A32 1.88740 0.00007 0.00113 -0.00316 -0.00201 1.88539 A33 1.92547 -0.00003 0.00123 0.00095 0.00218 1.92765 A34 1.93162 0.00009 0.00010 -0.00011 -0.00001 1.93161 A35 1.93240 -0.00019 -0.00166 -0.00065 -0.00231 1.93008 A36 1.89370 0.00001 0.00079 -0.00045 0.00035 1.89405 A37 1.89125 0.00004 0.00107 0.00076 0.00183 1.89308 A38 1.88821 0.00009 -0.00153 -0.00051 -0.00203 1.88618 A39 1.98779 -0.00019 -0.00003 -0.00195 -0.00192 1.98587 A40 2.14111 -0.00002 -0.00380 -0.00373 -0.00756 2.13355 A41 2.15427 0.00021 0.00361 0.00580 0.00936 2.16363 A42 1.93190 0.00004 0.00013 0.00007 0.00026 1.93216 A43 2.10177 0.00006 0.00055 0.00060 0.00116 2.10294 A44 2.24935 -0.00010 -0.00085 -0.00061 -0.00144 2.24791 A45 1.99135 -0.00001 0.00068 -0.00098 -0.00026 1.99110 A46 2.08776 0.00024 0.00060 0.00037 0.00096 2.08872 A47 2.20401 -0.00022 -0.00122 0.00052 -0.00071 2.20331 A48 2.11636 -0.00018 -0.00070 0.00001 -0.00069 2.11567 A49 2.09642 0.00018 0.00065 -0.00003 0.00062 2.09705 A50 2.07040 0.00000 0.00004 0.00002 0.00006 2.07046 A51 2.11119 0.00006 -0.00001 -0.00007 -0.00008 2.11111 A52 2.09789 -0.00020 -0.00024 -0.00062 -0.00086 2.09703 A53 2.07407 0.00013 0.00023 0.00070 0.00094 2.07501 A54 2.09266 0.00001 -0.00014 0.00007 -0.00007 2.09259 A55 2.09984 0.00009 -0.00031 -0.00022 -0.00053 2.09931 A56 2.09068 -0.00010 0.00045 0.00015 0.00060 2.09128 A57 2.09687 0.00000 0.00054 0.00040 0.00094 2.09781 A58 2.09776 0.00009 -0.00084 -0.00033 -0.00117 2.09659 A59 2.08856 -0.00009 0.00030 -0.00007 0.00023 2.08879 A60 2.09290 0.00004 -0.00004 -0.00025 -0.00030 2.09260 A61 2.09071 -0.00012 0.00008 0.00020 0.00028 2.09098 A62 2.09958 0.00008 -0.00004 0.00005 0.00002 2.09960 A63 2.11066 -0.00003 -0.00016 0.00031 0.00015 2.11081 A64 2.08113 -0.00012 -0.00051 0.00032 -0.00019 2.08094 A65 2.09137 0.00015 0.00068 -0.00064 0.00004 2.09141 A66 2.09959 0.00238 0.00519 0.00234 0.00754 2.10713 A67 2.14123 -0.00249 -0.00530 -0.00220 -0.00749 2.13374 A68 2.04191 0.00012 0.00012 0.00002 0.00015 2.04206 A69 2.09226 -0.00010 0.00010 -0.00082 -0.00071 2.09155 A70 2.08953 0.00019 -0.00017 0.00265 0.00248 2.09202 A71 2.10138 -0.00008 0.00004 -0.00181 -0.00176 2.09962 A72 2.06899 0.00018 0.00082 -0.00116 -0.00034 2.06865 A73 2.07454 0.00008 0.00054 -0.00047 0.00006 2.07460 A74 2.13965 -0.00026 -0.00136 0.00164 0.00028 2.13993 A75 2.06140 0.00011 0.00135 -0.00125 0.00011 2.06150 A76 2.10184 -0.00018 -0.00198 0.00192 -0.00006 2.10178 A77 2.11994 0.00007 0.00064 -0.00068 -0.00004 2.11990 A78 2.08039 -0.00008 -0.00127 0.00047 -0.00079 2.07960 A79 2.11960 0.00014 0.00095 -0.00075 0.00019 2.11979 A80 2.08318 -0.00006 0.00033 0.00027 0.00060 2.08377 A81 2.08014 -0.00127 -0.00273 -0.00105 -0.00379 2.07635 A82 2.05182 0.00105 0.00176 0.00119 0.00295 2.05477 A83 2.15074 0.00023 0.00102 -0.00007 0.00097 2.15171 A84 3.14407 -0.00028 0.00911 -0.01699 -0.00788 3.13619 A85 3.14452 -0.00015 -0.00010 -0.02010 -0.02021 3.12431 D1 -0.00436 0.00019 0.01255 -0.00700 0.00553 0.00117 D2 -3.14121 0.00006 0.01785 -0.03415 -0.01611 3.12586 D3 0.00820 -0.00019 -0.01069 0.00615 -0.00453 0.00367 D4 -3.11590 -0.00012 -0.00615 0.00273 -0.00345 -3.11935 D5 1.21219 0.00008 -0.01844 0.00488 -0.01355 1.19864 D6 -0.88445 -0.00034 -0.01887 0.00234 -0.01653 -0.90098 D7 -2.98049 0.00028 -0.01387 0.00164 -0.01223 -2.99272 D8 0.01679 -0.00035 -0.00604 0.00990 0.00384 0.02063 D9 3.04500 -0.00013 -0.01904 0.00480 -0.01426 3.03074 D10 -0.02191 0.00051 0.00871 -0.01279 -0.00407 -0.02598 D11 -3.13480 0.00003 -0.00621 0.01029 0.00405 -3.13075 D12 -3.04113 0.00045 0.02313 -0.00677 0.01636 -3.02476 D13 0.12917 -0.00004 0.00821 0.01631 0.02448 0.15365 D14 -1.37342 0.00033 0.03691 -0.00048 0.03644 -1.33698 D15 2.77768 0.00003 0.02726 0.00630 0.03357 2.81125 D16 0.74231 -0.00016 0.02916 0.00255 0.03171 0.77402 D17 1.63252 0.00048 0.02129 -0.00696 0.01433 1.64684 D18 -0.49958 0.00018 0.01164 -0.00017 0.01146 -0.48812 D19 -2.53494 -0.00001 0.01353 -0.00393 0.00960 -2.52534 D20 -0.00709 0.00010 0.00173 -0.00432 -0.00260 -0.00968 D21 3.12269 0.00022 0.00287 -0.00349 -0.00062 3.12207 D22 -0.00535 0.00019 0.00325 -0.00292 0.00031 -0.00505 D23 -3.13488 0.00007 0.00206 -0.00378 -0.00172 -3.13660 D24 0.01604 -0.00041 -0.00703 0.00926 0.00225 0.01829 D25 3.12733 0.00010 0.00871 -0.01504 -0.00640 3.12093 D26 -0.00080 -0.00014 -0.01066 0.00577 -0.00488 -0.00569 D27 3.13601 -0.00001 -0.01613 0.03312 0.01713 -3.13004 D28 0.00740 -0.00001 0.00216 -0.00088 0.00129 0.00869 D29 3.13860 0.00008 0.01002 -0.00984 0.00016 3.13876 D30 1.21311 -0.00034 0.01117 -0.01343 -0.00225 1.21085 D31 -2.96204 0.00025 0.01355 -0.01154 0.00203 -2.96001 D32 -0.83634 -0.00082 0.00686 -0.01268 -0.00581 -0.84215 D33 -2.97008 0.00006 0.02087 -0.01755 0.00331 -2.96677 D34 -0.86203 0.00066 0.02325 -0.01565 0.00759 -0.85445 D35 1.26366 -0.00041 0.01656 -0.01680 -0.00024 1.26342 D36 -0.89075 0.00012 0.01684 -0.01468 0.00215 -0.88859 D37 1.21730 0.00072 0.01922 -0.01278 0.00643 1.22373 D38 -2.94020 -0.00035 0.01253 -0.01393 -0.00140 -2.94159 D39 -0.98013 -0.00027 -0.00036 -0.01784 -0.01818 -0.99831 D40 1.15910 -0.00031 0.00280 -0.01461 -0.01179 1.14730 D41 -3.06766 -0.00010 0.00128 -0.01376 -0.01247 -3.08013 D42 -3.08392 -0.00026 -0.00374 -0.02059 -0.02434 -3.10826 D43 -0.94469 -0.00030 -0.00058 -0.01736 -0.01795 -0.96265 D44 1.11174 -0.00009 -0.00210 -0.01651 -0.01863 1.09311 D45 1.07442 0.00011 -0.00144 -0.01707 -0.01850 1.05592 D46 -3.06954 0.00007 0.00172 -0.01384 -0.01212 -3.08165 D47 -1.01311 0.00028 0.00020 -0.01299 -0.01279 -1.02590 D48 0.01940 0.00004 -0.00097 -0.00677 -0.00773 0.01167 D49 -3.08918 -0.00017 -0.00328 -0.01276 -0.01602 -3.10520 D50 2.10140 -0.00009 0.00441 -0.00668 -0.00228 2.09911 D51 -1.00718 -0.00031 0.00210 -0.01266 -0.01057 -1.01775 D52 -2.07174 -0.00037 -0.00027 -0.00739 -0.00766 -2.07940 D53 1.10287 -0.00059 -0.00258 -0.01337 -0.01595 1.08692 D54 1.01843 0.00023 0.00411 -0.00037 0.00373 1.02216 D55 3.11446 0.00029 0.00597 -0.00038 0.00558 3.12005 D56 -1.07504 0.00033 0.00305 -0.00152 0.00153 -1.07352 D57 -1.12066 -0.00016 0.00527 -0.01095 -0.00569 -1.12634 D58 0.97538 -0.00010 0.00713 -0.01097 -0.00383 0.97154 D59 3.06906 -0.00006 0.00421 -0.01210 -0.00789 3.06117 D60 3.09189 -0.00016 0.00052 -0.00353 -0.00300 3.08888 D61 -1.09526 -0.00010 0.00239 -0.00354 -0.00115 -1.09642 D62 0.99841 -0.00006 -0.00053 -0.00467 -0.00521 0.99320 D63 2.25352 0.00008 -0.01148 0.06647 0.05499 2.30851 D64 -0.88288 -0.00006 -0.00557 0.03675 0.03115 -0.85173 D65 -1.88064 0.00007 -0.01217 0.07161 0.05948 -1.82116 D66 1.26614 -0.00008 -0.00626 0.04189 0.03564 1.30179 D67 0.20075 0.00008 -0.00772 0.06443 0.05670 0.25745 D68 -2.93565 -0.00006 -0.00181 0.03471 0.03286 -2.90278 D69 -0.01057 0.00015 0.00730 -0.00438 0.00289 -0.00768 D70 -3.14096 0.00006 -0.00116 0.00528 0.00409 -3.13687 D71 3.11164 0.00008 0.00232 -0.00057 0.00173 3.11337 D72 -0.01875 -0.00001 -0.00615 0.00909 0.00293 -0.01582 D73 3.01101 -0.00006 -0.00767 -0.00364 -0.01130 2.99971 D74 -0.13251 -0.00003 -0.00244 -0.01070 -0.01313 -0.14564 D75 -0.14234 0.00003 0.00122 -0.01379 -0.01258 -0.15492 D76 2.99732 0.00006 0.00645 -0.02085 -0.01441 2.98292 D77 3.13597 0.00002 0.00535 -0.00774 -0.00238 3.13359 D78 -0.01530 -0.00001 0.00377 -0.00579 -0.00202 -0.01732 D79 -0.00372 -0.00001 0.00020 -0.00079 -0.00058 -0.00430 D80 3.12820 -0.00004 -0.00138 0.00117 -0.00022 3.12798 D81 -3.13727 -0.00002 -0.00648 0.00907 0.00260 -3.13467 D82 -0.00301 0.00001 -0.00401 0.00607 0.00207 -0.00094 D83 0.00245 0.00001 -0.00138 0.00219 0.00081 0.00326 D84 3.13671 0.00004 0.00109 -0.00080 0.00028 3.13699 D85 0.00258 0.00000 0.00107 -0.00123 -0.00015 0.00243 D86 3.13975 -0.00001 -0.00051 0.00026 -0.00025 3.13950 D87 -3.12947 0.00004 0.00264 -0.00315 -0.00051 -3.12997 D88 0.00770 0.00002 0.00106 -0.00166 -0.00060 0.00710 D89 3.13991 0.00001 -0.00125 0.00198 0.00072 3.14063 D90 -0.00011 0.00001 -0.00120 0.00187 0.00067 0.00056 D91 0.00272 0.00003 0.00032 0.00050 0.00082 0.00354 D92 -3.13731 0.00003 0.00038 0.00039 0.00077 -3.13654 D93 -3.14116 -0.00002 0.00010 -0.00060 -0.00050 3.14153 D94 0.00303 -0.00003 -0.00111 0.00127 0.00016 0.00319 D95 -0.00114 -0.00002 0.00004 -0.00049 -0.00045 -0.00158 D96 -3.14014 -0.00003 -0.00117 0.00138 0.00021 -3.13992 D97 -0.00005 0.00001 0.00125 -0.00156 -0.00030 -0.00036 D98 -3.13427 -0.00002 -0.00122 0.00145 0.00023 -3.13404 D99 3.13893 0.00002 0.00247 -0.00344 -0.00097 3.13797 D100 0.00471 -0.00001 -0.00000 -0.00043 -0.00043 0.00428 D101 -3.11579 -0.00011 0.00097 -0.00723 -0.00626 -3.12205 D102 0.02174 -0.00015 -0.00313 -0.00096 -0.00409 0.01765 D103 -0.00538 0.00004 0.00305 -0.00162 0.00145 -0.00393 D104 3.13214 0.00001 -0.00104 0.00465 0.00363 3.13577 D105 0.00695 -0.00015 -0.00583 0.00761 0.00179 0.00874 D106 3.11422 0.00023 -0.00316 0.01012 0.00694 3.12116 D107 -3.10265 -0.00040 -0.00814 0.00176 -0.00634 -3.10899 D108 0.00462 -0.00002 -0.00548 0.00427 -0.00120 0.00342 D109 3.14050 0.00004 0.00103 0.00028 0.00130 -3.14138 D110 0.00224 -0.00005 0.00068 -0.00207 -0.00140 0.00085 D111 0.00301 0.00007 0.00515 -0.00604 -0.00089 0.00212 D112 -3.13525 -0.00001 0.00480 -0.00839 -0.00359 -3.13884 D113 -3.13624 -0.00006 -0.00261 0.00085 -0.00176 -3.13800 D114 0.00144 -0.00005 -0.00226 -0.00014 -0.00240 -0.00096 D115 0.00201 0.00003 -0.00226 0.00321 0.00095 0.00296 D116 3.13969 0.00003 -0.00191 0.00222 0.00031 3.14000 D117 -0.00285 -0.00000 -0.00001 -0.00061 -0.00062 -0.00348 D118 3.13118 0.00008 0.00186 -0.00201 -0.00015 3.13103 D119 -3.14049 -0.00001 -0.00035 0.00038 0.00002 -3.14047 D120 -0.00645 0.00007 0.00151 -0.00102 0.00049 -0.00596 D121 3.10731 0.00033 0.00649 -0.00075 0.00576 3.11307 D122 -0.00049 0.00000 0.00399 -0.00318 0.00080 0.00031 D123 -0.02689 0.00025 0.00466 0.00062 0.00530 -0.02159 D124 -3.13468 -0.00008 0.00216 -0.00181 0.00034 -3.13434 Item Value Threshold Converged? Maximum Force 0.002493 0.000002 NO RMS Force 0.000352 0.000001 NO Maximum Displacement 0.187552 0.000006 NO RMS Displacement 0.036284 0.000004 NO Predicted change in Energy=-9.805348D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.896447 8.080302 6.719764 2 9 0 -1.808038 10.936831 3.004647 3 9 0 2.371686 9.359562 -0.077762 4 8 0 1.193864 8.326650 4.452846 5 7 0 1.108682 11.290945 4.949690 6 7 0 2.397697 11.045000 5.303062 7 7 0 2.244229 12.964855 4.085039 8 7 0 -0.452434 7.317171 6.541946 9 7 0 3.535534 3.981067 12.132194 10 6 0 3.024277 12.082490 4.763710 11 6 0 1.045210 12.421376 4.213919 12 6 0 0.057252 10.333209 5.211851 13 6 0 0.064514 9.139201 4.221470 14 6 0 -1.249120 8.308639 4.413032 15 6 0 -1.269902 7.090423 3.490681 16 6 0 -1.401261 7.882360 5.843786 17 6 0 -2.167880 7.356129 8.090058 18 6 0 -0.862589 7.014634 7.823298 19 6 0 2.783040 4.486901 11.393872 20 6 0 0.070444 6.371858 8.750099 21 6 0 -0.251781 6.202093 10.106286 22 6 0 0.630439 5.585263 10.975692 23 6 0 1.869221 5.121974 10.503898 24 6 0 2.204144 5.288951 9.151707 25 6 0 1.312259 5.906868 8.290740 26 6 0 0.168733 9.638264 2.790633 27 6 0 1.238367 9.258544 1.979247 28 6 0 1.327446 9.743772 0.683023 29 6 0 0.386828 10.606703 0.141982 30 6 0 -0.682219 10.996592 0.942397 31 6 0 -0.769036 10.510042 2.235827 32 1 0 4.092517 12.208539 4.875239 33 1 0 0.110343 12.811252 3.833655 34 1 0 1.051643 7.902276 5.317504 35 1 0 -2.092178 8.960562 4.162304 36 1 0 -2.734671 7.207069 8.997794 37 1 0 -1.200444 6.563817 10.490795 38 1 0 0.371088 5.461602 12.021636 39 1 0 3.159911 4.930441 8.784733 40 1 0 1.569372 6.029075 7.244165 41 1 0 1.995846 8.588057 2.364691 42 1 0 0.492153 10.965416 -0.875107 43 1 0 -1.443382 11.676860 0.577662 44 1 0 -0.895100 10.866844 5.162761 45 1 0 0.187744 9.957212 6.229341 46 1 0 -0.406878 6.449769 3.685214 47 1 0 -2.179107 6.504539 3.645854 48 1 0 -1.241374 7.401011 2.443083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.811080 0.000000 3 F 8.694602 5.427626 0.000000 4 O 4.682975 4.233408 4.793806 0.000000 5 N 5.429774 3.523613 5.531790 3.006851 0.000000 6 N 6.230926 4.794019 5.638674 3.092168 1.359014 7 N 7.564865 4.658433 5.508475 4.769852 2.199787 8 N 2.566552 5.239475 7.481146 2.844940 4.556670 9 N 9.352460 12.658932 13.392751 9.129070 10.531491 10 C 7.409361 5.268597 5.592859 4.189676 2.081019 11 C 6.376585 3.436166 5.436246 4.104383 1.350282 12 C 4.009206 2.952189 5.855305 2.427808 1.446199 13 C 4.016221 2.866808 4.884158 1.410391 2.500119 14 C 2.843736 3.033700 5.863609 2.443375 3.839451 15 C 3.748665 3.914164 5.580675 2.919616 5.042892 16 C 1.744162 4.189985 7.175095 2.977714 4.326393 17 C 1.712583 6.229954 9.556919 5.047034 6.006709 18 C 2.547551 6.284656 8.853585 4.160569 5.516372 19 C 8.186354 11.535108 12.470382 8.089932 9.519767 20 C 3.980388 7.574820 9.599647 4.852800 6.302259 21 C 4.689399 8.675999 10.980302 6.210074 7.371415 22 C 6.064410 9.905707 11.809154 7.097900 8.312414 23 C 6.766312 10.177111 11.409696 6.880501 8.335698 24 C 6.302541 9.261885 10.088660 5.685735 7.408166 25 C 4.990489 7.935967 9.114566 4.538590 6.339743 26 C 5.221172 2.374806 3.627447 2.352482 2.876871 27 C 6.399800 3.626111 2.350724 2.643689 3.601528 28 C 7.553188 4.079778 1.347905 4.029595 4.543793 29 C 7.773662 3.622330 2.354424 4.943025 4.909513 30 C 6.839994 2.350301 3.612053 4.792862 4.399133 31 C 5.525867 1.361161 4.066993 3.679042 3.391267 32 H 8.324076 6.319249 5.967424 4.863092 3.122626 33 H 6.304943 2.807293 5.685685 4.655004 2.133905 34 H 4.193500 4.768188 5.742394 0.973629 3.409050 35 H 2.821757 2.307931 6.169557 3.359215 4.036851 36 H 2.445021 7.119522 10.633618 6.110925 6.916397 37 H 4.404183 8.691078 11.500900 6.730314 7.640788 38 H 6.756051 10.771853 12.868252 8.134620 9.194438 39 H 7.131984 9.703950 9.938925 5.845069 7.705265 40 H 4.942274 7.312078 8.083716 3.634738 5.758830 41 H 6.569551 4.516173 2.588833 2.252087 3.843811 42 H 8.802759 4.510453 2.597531 5.986866 5.866374 43 H 7.264437 2.563371 4.511562 5.761598 5.077065 44 H 3.767554 2.344315 6.356640 3.364570 2.059224 45 H 3.643562 3.916817 6.701219 2.612842 2.065061 46 H 4.250305 4.749753 5.508838 2.583470 5.228079 47 H 3.527964 4.493779 6.536527 3.917685 5.951406 48 H 4.635807 3.624705 4.821284 3.290340 5.190128 6 7 8 9 10 6 N 0.000000 7 N 2.278810 0.000000 8 N 4.853328 6.723446 0.000000 9 N 9.890949 12.129824 7.634419 0.000000 10 C 1.326608 1.359279 6.160999 10.963075 0.000000 11 C 2.215821 1.322734 5.806510 11.838058 2.081783 12 C 2.447989 3.602518 3.335479 10.016951 3.473335 13 C 3.200883 4.405156 2.995269 10.061505 4.209178 14 C 4.645331 5.830216 2.479918 10.060132 5.711992 15 C 5.689875 6.871050 3.167000 10.365137 6.706811 16 C 4.972601 6.497272 1.306575 8.895848 6.196213 17 C 6.497662 8.183196 2.311044 7.762657 7.769272 18 C 5.764105 7.683230 1.378991 6.863862 7.081806 19 C 8.958522 11.206474 6.482276 1.169288 10.085148 20 C 6.255911 8.363955 2.458243 5.400120 7.564902 21 C 7.317407 9.392574 3.740077 4.835392 8.593879 22 C 8.069118 10.224666 4.881621 3.514330 9.302319 23 C 7.900014 10.141656 5.089797 2.594150 9.095752 24 C 6.926878 9.197404 4.240512 3.516598 8.128919 25 C 6.041920 8.268717 2.856812 4.838226 7.315002 26 C 3.641357 4.129090 4.454848 11.428210 4.245163 27 C 3.947558 4.379824 5.238889 11.670950 4.349411 28 C 4.917660 4.773843 6.586603 13.006457 5.000084 29 C 5.556297 4.955655 7.244648 14.056265 5.522179 30 C 5.338878 4.723807 6.704169 13.864292 5.433206 31 C 4.440981 4.304122 5.370040 12.613284 4.822035 32 H 2.099826 2.147696 6.881858 10.984759 1.081417 33 H 3.242035 2.154125 6.151137 12.592453 3.144378 34 H 3.418886 5.345179 2.025797 8.245338 4.655338 35 H 5.079880 5.902945 3.324483 10.953797 6.023806 36 H 7.397429 9.059620 3.354388 7.716672 8.652323 37 H 7.742105 9.688796 4.089067 5.638642 9.005750 38 H 8.967759 11.081382 5.843657 3.495415 10.176102 39 H 7.077488 9.352936 4.876024 3.499700 8.206024 40 H 5.441829 7.651180 2.497999 5.652695 6.701734 41 H 3.851243 4.709315 5.005865 10.908671 4.361654 42 H 6.465849 5.627661 8.319532 15.074256 6.281382 43 H 6.122298 5.249676 7.453962 14.748629 6.135757 44 H 3.300596 3.926643 3.833834 10.752555 4.122931 45 H 2.631571 4.227656 2.734478 9.042438 3.835466 46 H 5.621318 7.045181 2.985864 9.643058 6.683078 47 H 6.656520 7.841841 3.468302 10.537695 7.709627 48 H 5.890753 6.767703 4.174941 11.331096 6.745171 11 12 13 14 15 11 C 0.000000 12 C 2.516420 0.000000 13 C 3.425565 1.551310 0.000000 14 C 4.713619 2.538425 1.565939 0.000000 15 C 5.856780 3.903770 2.551903 1.528141 0.000000 16 C 5.407805 2.921175 2.521915 1.500639 2.486267 17 C 7.141788 4.700883 4.809252 3.907930 4.693744 18 C 6.774966 4.321886 4.283278 3.667937 4.352381 19 C 10.841018 8.934575 8.970932 8.921666 9.255544 20 C 7.623894 5.311467 5.307231 4.929759 5.474883 21 C 8.664967 6.412263 6.584657 6.151858 6.752180 22 C 9.624243 7.489553 7.653121 7.349696 7.867795 23 C 9.670786 7.644996 7.672287 7.548346 7.931841 24 C 8.751935 6.751012 6.611330 6.595346 6.881971 25 C 7.689642 5.535982 5.344511 5.231231 5.577537 26 C 3.246486 2.521442 1.518953 2.531874 3.008526 27 C 3.877445 3.605504 2.533720 3.607384 3.643706 28 C 4.440320 4.740370 3.805405 4.755131 4.655042 29 C 4.506348 5.087925 4.347375 5.118525 5.130571 30 C 3.964452 4.383506 3.841852 4.426260 4.700774 31 C 3.295078 3.093661 2.552801 3.133190 3.676862 32 H 3.125496 4.462458 5.106178 6.629928 7.541064 33 H 1.081934 2.836008 3.692758 4.738918 5.894963 34 H 4.651904 2.628576 1.925019 2.505336 3.063651 35 H 4.671520 2.757853 2.164886 1.094812 2.150496 36 H 8.022590 5.648093 5.863603 4.943719 5.699777 37 H 8.874296 6.607372 6.894720 6.323447 7.020238 38 H 10.481094 8.378796 8.629096 8.283812 8.838727 39 H 9.026539 7.182053 6.936751 7.068490 7.232963 40 H 7.093564 4.994234 4.590660 4.599524 4.824580 41 H 4.360927 3.861349 2.735220 3.847542 3.765085 42 H 5.322018 6.135135 5.430749 6.168867 6.097583 43 H 4.468753 5.053019 4.689435 5.108103 5.436099 44 H 2.661142 1.092772 2.188981 2.689207 4.147009 45 H 3.296858 1.092561 2.171607 2.842772 4.224154 46 H 6.168321 4.198469 2.782593 2.166677 1.092287 47 H 6.762239 4.702378 3.508078 2.169842 1.092700 48 H 5.793823 4.236778 2.808791 2.168997 1.093042 16 17 18 19 20 16 C 0.000000 17 C 2.431123 0.000000 18 C 2.227461 1.375342 0.000000 19 C 7.735695 6.607516 5.694651 0.000000 20 C 3.590848 2.532694 1.463787 4.230931 0.000000 21 C 4.723717 3.011380 2.499069 3.716168 1.404241 22 C 5.978371 4.392430 3.769592 2.452543 2.426024 23 C 6.327118 5.207328 4.269727 1.424934 2.805997 24 C 5.537785 4.951255 3.761317 2.450654 2.426243 25 C 4.153714 3.775182 2.485077 3.716037 1.403328 26 C 3.856141 6.225095 5.768428 10.362763 6.796639 27 C 4.878133 7.250084 6.603186 10.667228 7.452612 28 C 6.127330 8.531255 7.951601 12.019806 8.833322 29 C 6.567334 8.959056 8.571267 13.030688 9.598630 30 C 5.851416 8.157770 7.952063 12.791303 9.105760 31 C 4.507970 6.795289 6.591393 11.522381 7.763056 32 H 7.059427 8.548305 7.760204 10.189750 8.078271 33 H 5.533494 7.284617 7.103846 11.558331 8.101779 34 H 2.508806 4.283768 3.275850 7.182254 3.884281 35 H 2.113591 4.243488 4.324511 9.801886 5.694400 36 H 3.490238 1.080488 2.218370 6.601943 2.937278 37 H 4.834623 2.706886 2.726339 4.582279 2.163800 38 H 6.867832 5.049049 4.643265 2.676124 3.409091 39 H 6.177968 5.895074 4.631277 2.673269 3.409353 40 H 3.770992 4.055078 2.687221 4.590356 2.152237 41 H 4.913496 7.185686 6.359457 9.948128 7.027954 42 H 7.631106 10.023818 9.649158 14.062260 10.673482 43 H 6.490922 8.696534 8.635560 13.658278 9.860195 44 H 3.102763 4.744909 4.681776 9.646716 5.831481 45 H 2.641705 3.972011 3.507515 7.958156 4.384375 46 H 2.774987 4.829624 4.201248 8.570405 5.087924 47 H 2.708199 4.525072 4.409587 9.419425 5.579552 48 H 3.438320 5.722653 5.407354 10.237411 6.523686 21 22 23 24 25 21 C 0.000000 22 C 1.383712 0.000000 23 C 2.413173 1.404211 0.000000 24 C 2.788659 2.427194 1.403024 0.000000 25 C 2.414453 2.788777 2.413366 1.385116 0.000000 26 C 8.093385 9.145227 9.098516 7.970112 6.744045 27 C 8.809721 9.736457 9.496255 8.254367 7.146616 28 C 10.189962 11.122862 10.867572 9.608988 8.520529 29 C 10.913101 11.943345 11.817320 10.618676 9.452361 30 C 10.351297 11.474866 11.508401 10.406778 9.158677 31 C 8.987219 10.129029 10.215316 9.161277 7.885618 32 H 9.072716 9.647243 9.319027 8.350739 7.688078 33 H 9.119102 10.173206 10.330092 9.447259 8.305464 34 H 5.246139 6.128708 5.941145 4.781093 3.590224 35 H 6.806404 8.076357 8.404954 7.538784 6.161105 36 H 2.898875 4.226855 5.273689 5.300450 4.309070 37 H 1.085658 2.131860 3.391449 3.874231 3.403748 38 H 2.145893 1.084690 2.159462 3.409750 3.873454 39 H 3.873402 3.409886 2.158262 1.084753 2.147384 40 H 3.396803 3.873353 3.396852 2.142298 1.084602 41 H 8.406958 9.221195 8.847398 7.549243 6.540192 42 H 11.993068 13.015630 12.865609 11.648613 10.501154 43 H 11.053853 12.228136 12.347875 11.297083 10.018879 44 H 6.827313 8.000783 8.317016 7.525284 6.265624 45 H 5.415238 6.468212 6.669238 5.865046 4.681793 46 H 6.427718 7.414477 7.310138 6.168264 4.945810 47 H 6.748573 7.903490 8.082897 7.141777 5.841388 48 H 7.819295 8.922222 8.935690 7.831860 6.553518 26 27 28 29 30 26 C 0.000000 27 C 1.395225 0.000000 28 C 2.407440 1.386931 0.000000 29 C 2.828567 2.432735 1.386412 0.000000 30 C 2.446457 2.790076 2.382349 1.391237 0.000000 31 C 1.395428 2.379443 2.719119 2.393648 1.384640 32 H 5.133028 5.023486 5.594226 6.221071 6.303504 33 H 3.340533 4.163292 4.562593 4.308703 3.504357 34 H 3.190338 3.608086 4.994555 5.877238 5.632284 35 H 2.729922 3.993377 4.940915 5.001823 4.062167 36 H 7.271128 8.321874 9.595367 9.986324 9.135779 37 H 8.403533 9.255042 10.615778 11.223292 10.539922 38 H 10.133946 10.771188 12.157949 12.945983 12.429605 39 H 8.187794 8.290925 9.600197 10.705470 10.633080 40 H 5.901015 6.185336 7.543612 8.531945 8.334156 41 H 2.150047 1.082540 2.147194 3.406509 3.872466 42 H 3.911980 3.408458 2.148930 1.083623 2.164127 43 H 3.413507 3.873561 3.380151 2.164422 1.084050 44 H 2.875437 4.156088 5.125334 5.188375 4.227721 45 H 3.453520 4.433423 5.666226 6.125146 5.457923 46 H 3.361265 3.675101 4.782414 5.519471 5.317185 47 H 4.007990 4.694811 5.618444 5.974018 5.452328 48 H 2.667300 3.132840 3.896816 4.268790 3.936103 31 32 33 34 35 31 C 0.000000 32 H 5.786717 0.000000 33 H 2.936313 4.160032 0.000000 34 H 4.428549 5.290219 5.214010 0.000000 35 H 2.804087 7.021971 4.448249 3.512558 0.000000 36 H 7.778017 9.413855 8.134452 5.325789 5.183580 37 H 9.159875 9.561004 9.223130 5.798820 6.825641 38 H 11.070171 10.509100 11.005834 7.166968 8.948715 39 H 9.458158 8.314121 9.793887 5.029739 8.074228 40 H 7.115523 7.082644 7.730348 2.736594 5.612346 41 H 3.369748 4.879218 4.852664 3.175046 4.481306 42 H 3.387606 6.897423 5.072014 6.931398 6.006140 43 H 2.136753 7.028373 3.781850 6.552765 4.544102 44 H 2.951295 5.172924 2.560891 3.549988 2.463294 45 H 4.143574 4.706306 3.727043 2.408430 3.234811 46 H 4.326396 7.404333 6.384201 2.627057 3.061361 47 H 4.474430 8.566228 6.712040 3.896899 2.511239 48 H 3.151528 7.581431 5.747307 3.710995 2.472203 36 37 38 39 40 36 H 0.000000 37 H 2.235325 0.000000 38 H 4.672902 2.455212 0.000000 39 H 6.322542 4.958958 4.305485 0.000000 40 H 4.794546 4.300981 4.958038 2.471875 0.000000 41 H 8.263351 8.963670 10.279646 7.479983 5.526258 42 H 11.045893 12.305393 14.022575 11.698306 9.562972 43 H 9.620035 11.156721 13.148622 11.578449 9.242100 44 H 5.611190 6.855452 8.824060 8.050011 5.814625 45 H 4.875257 5.621582 7.334494 6.374342 4.285910 46 H 5.849413 6.852641 8.430755 6.405891 4.092514 47 H 5.426367 6.914804 8.817309 7.575684 5.217758 48 H 6.725458 8.091245 9.905050 8.105033 5.729999 41 42 43 44 45 41 H 0.000000 42 H 4.290597 0.000000 43 H 4.956053 2.522497 0.000000 44 H 4.623811 6.195970 4.688269 0.000000 45 H 4.480997 7.182084 6.128559 1.771320 0.000000 46 H 3.476943 6.480421 6.168768 4.683167 4.373593 47 H 4.838663 6.890148 6.058712 4.793681 4.919079 48 H 3.448886 5.169186 4.669420 4.419112 4.786679 46 47 48 46 H 0.000000 47 H 1.773513 0.000000 48 H 1.773171 1.769086 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2422742 0.0695005 0.0642563 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.2872150000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.037693 -0.016284 0.010592 Rot= 0.999999 0.000358 0.000480 -0.000845 Ang= 0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1453. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1106 594. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1453. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2409 619. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28498601 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 -0.000065392 0.000166085 0.000079290 2 9 -0.000129669 0.000184935 -0.000189822 3 9 -0.000472925 0.000166959 0.000283335 4 8 -0.000596316 0.000305826 0.000587386 5 7 -0.000313480 -0.001346512 -0.001623981 6 7 -0.000427173 0.000933395 0.000410199 7 7 -0.000555602 -0.000945057 -0.000310553 8 7 0.000673988 0.000173162 -0.000571990 9 7 -0.000466726 -0.000394853 -0.000618501 10 6 0.001035431 0.000010891 0.000040407 11 6 -0.000380397 0.000933640 0.001541103 12 6 -0.000194026 0.000348458 0.000194469 13 6 -0.000258232 -0.001109691 0.000246871 14 6 0.000692968 0.000946753 -0.000036413 15 6 -0.000702578 -0.000092282 0.000191163 16 6 -0.000390718 -0.000223663 -0.000016714 17 6 0.000028319 -0.000072672 -0.000000385 18 6 -0.000052758 0.000007941 -0.000239581 19 6 0.000088183 0.001224798 0.000725389 20 6 -0.000141390 0.000010336 0.000076148 21 6 0.000190355 -0.000147749 -0.000047347 22 6 -0.000274042 0.000059471 -0.000071438 23 6 0.000629396 -0.000846697 -0.000030102 24 6 -0.000480254 0.000141989 -0.000126394 25 6 0.000249768 -0.000057994 -0.000037158 26 6 -0.000360564 0.000219304 0.000012553 27 6 0.000083144 -0.000029047 -0.000387969 28 6 0.000730127 -0.000300769 -0.000367348 29 6 -0.000388692 0.000053292 0.000320214 30 6 0.000169709 0.000076812 -0.000355928 31 6 0.000273180 0.000093145 0.000395966 32 1 0.000046128 -0.000067884 0.000004519 33 1 0.000054296 -0.000130649 -0.000390488 34 1 0.000133806 -0.000062497 -0.000334794 35 1 0.000043446 -0.000114799 -0.000018483 36 1 0.000023683 0.000060461 0.000008224 37 1 0.000089303 0.000101426 -0.000040753 38 1 0.000150229 -0.000086116 0.000052802 39 1 0.000068013 -0.000020344 0.000092888 40 1 -0.000100679 0.000116718 0.000010632 41 1 -0.000000193 0.000105928 0.000276818 42 1 0.000112152 -0.000033926 -0.000052149 43 1 -0.000038927 -0.000064341 0.000062283 44 1 0.000499254 -0.000110660 0.000095264 45 1 0.000091891 -0.000194023 0.000067120 46 1 0.000177805 0.000100912 0.000011871 47 1 0.000187723 -0.000022676 0.000066304 48 1 0.000268437 -0.000067736 0.000015072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623981 RMS 0.000412619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001371129 RMS 0.000274685 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 DE= -9.39D-06 DEPred=-9.81D-05 R= 9.58D-02 Trust test= 9.58D-02 RLast= 1.59D-01 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 ITU= 0 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00000 0.00016 0.00158 0.00417 0.00532 Eigenvalues --- 0.00683 0.00833 0.00882 0.01048 0.01325 Eigenvalues --- 0.01591 0.01756 0.01807 0.01888 0.01952 Eigenvalues --- 0.02045 0.02099 0.02123 0.02133 0.02141 Eigenvalues --- 0.02170 0.02177 0.02184 0.02208 0.02214 Eigenvalues --- 0.02224 0.02231 0.02240 0.02247 0.02269 Eigenvalues --- 0.02445 0.02447 0.02762 0.03245 0.03878 Eigenvalues --- 0.04226 0.04416 0.04788 0.04908 0.05382 Eigenvalues --- 0.05393 0.05562 0.05681 0.05764 0.05925 Eigenvalues --- 0.07085 0.07355 0.08752 0.08941 0.11843 Eigenvalues --- 0.12618 0.13955 0.15167 0.15735 0.15839 Eigenvalues --- 0.15970 0.15994 0.15997 0.15999 0.16007 Eigenvalues --- 0.16009 0.16061 0.16120 0.16269 0.16950 Eigenvalues --- 0.17881 0.18533 0.18711 0.20026 0.21125 Eigenvalues --- 0.22062 0.22447 0.22579 0.23275 0.23380 Eigenvalues --- 0.23572 0.24015 0.24398 0.24695 0.24965 Eigenvalues --- 0.25012 0.25291 0.25329 0.25706 0.25920 Eigenvalues --- 0.26765 0.28873 0.29399 0.29955 0.30339 Eigenvalues --- 0.31362 0.32606 0.33192 0.34340 0.34392 Eigenvalues --- 0.34459 0.34522 0.34635 0.35041 0.35192 Eigenvalues --- 0.35302 0.35339 0.35397 0.35483 0.35496 Eigenvalues --- 0.35525 0.35926 0.36009 0.36177 0.36819 Eigenvalues --- 0.37179 0.38119 0.38791 0.40741 0.41580 Eigenvalues --- 0.42270 0.43094 0.43844 0.44658 0.45314 Eigenvalues --- 0.45642 0.46677 0.46914 0.47001 0.47196 Eigenvalues --- 0.47982 0.48349 0.48839 0.49634 0.50678 Eigenvalues --- 0.51548 0.52478 0.53265 0.55181 0.56097 Eigenvalues --- 0.61661 0.63256 1.27290 Eigenvalue 1 is 4.77D-06 Eigenvector: D66 D65 D64 D63 D68 1 0.26840 0.26425 0.26327 0.25912 0.24964 D67 D7 D33 D34 D62 1 0.24549 -0.18784 -0.17560 -0.16780 0.16487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 RFO step: Lambda=-1.57922229D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.43474 0.78051 -0.15847 0.08548 2.82141 RFO-DIIS coefs: -0.96366 -2.00000 Iteration 1 RMS(Cart)= 0.01922819 RMS(Int)= 0.00010500 Iteration 2 RMS(Cart)= 0.00017452 RMS(Int)= 0.00001447 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29599 -0.00003 -0.00111 -0.00037 -0.00148 3.29450 R2 3.23631 0.00004 0.00023 0.00029 0.00051 3.23683 R3 2.57222 0.00005 0.00025 0.00013 0.00037 2.57260 R4 2.54717 -0.00057 -0.00150 -0.00022 -0.00172 2.54545 R5 2.66525 -0.00047 -0.00055 -0.00104 -0.00159 2.66366 R6 1.83989 -0.00029 0.00057 -0.00040 0.00018 1.84007 R7 2.56816 0.00008 -0.00090 0.00045 -0.00045 2.56771 R8 2.55166 -0.00028 0.00006 -0.00048 -0.00042 2.55124 R9 2.73292 -0.00074 -0.00157 -0.00082 -0.00239 2.73053 R10 2.50693 -0.00009 0.00040 -0.00021 0.00018 2.50711 R11 2.56866 0.00012 -0.00012 0.00030 0.00018 2.56884 R12 2.49961 -0.00019 -0.00233 0.00156 -0.00077 2.49883 R13 2.46907 -0.00018 0.00034 0.00001 0.00036 2.46943 R14 2.60592 -0.00016 -0.00005 -0.00001 -0.00006 2.60586 R15 2.20963 -0.00052 0.00034 -0.00083 -0.00049 2.20914 R16 2.04358 0.00004 0.00011 -0.00011 0.00000 2.04358 R17 2.04456 0.00004 0.00008 -0.00019 -0.00010 2.04446 R18 2.93155 -0.00042 0.00020 0.00063 0.00083 2.93238 R19 2.06504 -0.00049 -0.00157 0.00049 -0.00107 2.06397 R20 2.06464 0.00014 0.00021 0.00002 0.00023 2.06487 R21 2.95920 -0.00130 -0.00208 -0.00226 -0.00434 2.95485 R22 2.87041 0.00016 0.00120 0.00005 0.00125 2.87166 R23 2.88777 -0.00010 0.00059 -0.00045 0.00014 2.88791 R24 2.83580 -0.00079 -0.00112 0.00042 -0.00071 2.83509 R25 2.06890 -0.00010 -0.00022 0.00018 -0.00004 2.06886 R26 2.06412 0.00008 0.00008 0.00042 0.00050 2.06463 R27 2.06490 -0.00014 -0.00056 -0.00009 -0.00064 2.06426 R28 2.06555 -0.00003 0.00012 -0.00023 -0.00010 2.06545 R29 2.59902 0.00010 0.00038 -0.00041 -0.00004 2.59898 R30 2.04183 -0.00001 -0.00009 0.00002 -0.00008 2.04175 R31 2.76616 -0.00007 -0.00029 0.00014 -0.00016 2.76600 R32 2.69273 -0.00055 -0.00145 0.00003 -0.00142 2.69131 R33 2.65363 -0.00012 0.00021 -0.00043 -0.00022 2.65341 R34 2.65191 -0.00003 0.00028 -0.00018 0.00010 2.65201 R35 2.61484 -0.00013 -0.00043 -0.00004 -0.00046 2.61437 R36 2.05160 -0.00006 -0.00031 0.00017 -0.00014 2.05146 R37 2.65357 -0.00006 0.00018 0.00009 0.00027 2.65384 R38 2.04977 0.00002 0.00015 -0.00005 0.00010 2.04986 R39 2.65133 0.00002 -0.00016 0.00015 -0.00002 2.65131 R40 2.61749 -0.00008 -0.00022 -0.00001 -0.00023 2.61726 R41 2.04989 0.00003 0.00027 -0.00010 0.00017 2.05005 R42 2.04960 -0.00002 -0.00005 -0.00002 -0.00007 2.04953 R43 2.63659 0.00018 -0.00030 0.00101 0.00071 2.63731 R44 2.63698 0.00008 -0.00010 -0.00066 -0.00076 2.63621 R45 2.62092 -0.00012 0.00020 -0.00031 -0.00011 2.62081 R46 2.04570 0.00003 0.00035 -0.00035 0.00000 2.04571 R47 2.61994 0.00004 -0.00029 0.00072 0.00043 2.62037 R48 2.62906 -0.00015 0.00008 -0.00060 -0.00052 2.62853 R49 2.04775 0.00005 0.00006 0.00014 0.00020 2.04795 R50 2.61659 0.00020 -0.00013 0.00060 0.00047 2.61706 R51 2.04856 -0.00004 -0.00003 -0.00003 -0.00005 2.04851 A1 1.55997 -0.00034 -0.00015 -0.00032 -0.00046 1.55951 A2 1.85442 0.00032 0.00101 0.00243 0.00344 1.85786 A3 1.91535 -0.00007 0.00020 0.00015 0.00032 1.91567 A4 2.12069 0.00022 0.00325 -0.00217 0.00103 2.12173 A5 2.23829 -0.00012 -0.00246 0.00319 0.00068 2.23897 A6 1.77291 0.00043 0.00066 0.00040 0.00106 1.77397 A7 1.77709 0.00056 0.00191 -0.00004 0.00188 1.77897 A8 1.95564 -0.00040 -0.00089 0.00020 -0.00068 1.95496 A9 2.02596 -0.00072 -0.00194 -0.00013 -0.00211 2.02386 A10 2.11272 0.00030 0.00061 -0.00002 0.00057 2.11330 A11 2.14445 0.00042 0.00141 0.00014 0.00152 2.14598 A12 1.93313 -0.00019 -0.00070 -0.00016 -0.00089 1.93224 A13 2.13390 0.00019 -0.00004 0.00131 0.00122 2.13512 A14 2.21548 0.00002 0.00105 -0.00083 0.00017 2.21565 A15 1.97206 -0.00047 0.00071 -0.00379 -0.00309 1.96897 A16 1.87766 -0.00004 -0.00114 0.00070 -0.00043 1.87723 A17 1.88588 0.00030 0.00059 0.00082 0.00140 1.88728 A18 1.92971 0.00023 0.00161 0.00103 0.00263 1.93234 A19 1.90616 0.00003 -0.00070 -0.00045 -0.00116 1.90500 A20 1.89018 -0.00003 -0.00114 0.00193 0.00079 1.89097 A21 1.92031 0.00005 -0.00180 -0.00039 -0.00217 1.91814 A22 1.92419 -0.00012 0.00048 0.00228 0.00274 1.92693 A23 1.86385 -0.00011 -0.00062 0.00050 -0.00014 1.86371 A24 1.90308 -0.00025 -0.00096 -0.00072 -0.00167 1.90142 A25 1.92711 -0.00007 0.00160 -0.00276 -0.00115 1.92595 A26 1.92523 0.00050 0.00132 0.00113 0.00243 1.92766 A27 1.93949 0.00046 0.00009 0.00056 0.00064 1.94013 A28 1.93088 -0.00102 -0.00398 -0.00075 -0.00473 1.92614 A29 1.87772 0.00027 0.00116 0.00054 0.00171 1.87944 A30 1.92585 0.00012 0.00025 -0.00232 -0.00208 1.92377 A31 1.90286 -0.00017 0.00154 0.00079 0.00232 1.90518 A32 1.88539 0.00035 0.00107 0.00132 0.00239 1.88778 A33 1.92765 -0.00027 -0.00093 -0.00217 -0.00311 1.92455 A34 1.93161 0.00011 -0.00013 0.00202 0.00189 1.93350 A35 1.93008 0.00011 0.00097 0.00015 0.00112 1.93121 A36 1.89405 0.00005 0.00007 -0.00009 -0.00003 1.89402 A37 1.89308 -0.00007 -0.00054 -0.00198 -0.00252 1.89056 A38 1.88618 0.00007 0.00057 0.00207 0.00264 1.88882 A39 1.98587 0.00052 0.00092 0.00013 0.00103 1.98690 A40 2.13355 0.00086 0.00295 0.00164 0.00455 2.13810 A41 2.16363 -0.00137 -0.00360 -0.00182 -0.00546 2.15817 A42 1.93216 0.00008 -0.00022 0.00045 0.00021 1.93237 A43 2.10294 -0.00004 -0.00042 0.00009 -0.00034 2.10260 A44 2.24791 -0.00003 0.00067 -0.00049 0.00018 2.24808 A45 1.99110 0.00014 0.00035 -0.00045 -0.00010 1.99099 A46 2.08872 -0.00009 -0.00016 0.00027 0.00011 2.08883 A47 2.20331 -0.00005 -0.00016 0.00018 0.00002 2.20333 A48 2.11567 0.00004 -0.00005 0.00003 -0.00002 2.11565 A49 2.09705 -0.00003 0.00004 0.00025 0.00029 2.09734 A50 2.07046 -0.00000 0.00002 -0.00028 -0.00027 2.07020 A51 2.11111 0.00009 -0.00000 0.00041 0.00041 2.11152 A52 2.09703 -0.00010 0.00053 -0.00113 -0.00059 2.09644 A53 2.07501 0.00001 -0.00053 0.00070 0.00017 2.07518 A54 2.09259 -0.00001 -0.00001 0.00022 0.00020 2.09279 A55 2.09931 0.00018 0.00002 0.00137 0.00139 2.10069 A56 2.09128 -0.00017 -0.00001 -0.00159 -0.00160 2.08969 A57 2.09781 -0.00031 -0.00026 -0.00074 -0.00100 2.09681 A58 2.09659 0.00040 0.00021 0.00164 0.00186 2.09844 A59 2.08879 -0.00009 0.00005 -0.00090 -0.00085 2.08794 A60 2.09260 0.00011 0.00011 0.00072 0.00082 2.09343 A61 2.09098 -0.00017 0.00007 -0.00144 -0.00137 2.08962 A62 2.09960 0.00006 -0.00018 0.00072 0.00055 2.10014 A63 2.11081 -0.00009 -0.00015 -0.00017 -0.00032 2.11049 A64 2.08094 -0.00010 0.00021 -0.00084 -0.00063 2.08031 A65 2.09141 0.00019 -0.00005 0.00101 0.00096 2.09237 A66 2.10713 -0.00079 -0.00262 0.00101 -0.00163 2.10550 A67 2.13374 0.00082 0.00268 -0.00111 0.00155 2.13529 A68 2.04206 -0.00004 -0.00008 0.00012 0.00004 2.04211 A69 2.09155 0.00019 0.00053 0.00021 0.00074 2.09229 A70 2.09202 -0.00034 -0.00151 -0.00119 -0.00272 2.08930 A71 2.09962 0.00015 0.00102 0.00098 0.00198 2.10160 A72 2.06865 0.00015 0.00049 0.00067 0.00116 2.06981 A73 2.07460 0.00005 0.00021 -0.00000 0.00020 2.07480 A74 2.13993 -0.00020 -0.00070 -0.00067 -0.00136 2.13857 A75 2.06150 0.00015 0.00038 0.00050 0.00088 2.06238 A76 2.10178 -0.00020 -0.00062 -0.00102 -0.00164 2.10014 A77 2.11990 0.00005 0.00024 0.00051 0.00075 2.12065 A78 2.07960 0.00008 0.00001 0.00006 0.00007 2.07967 A79 2.11979 0.00004 0.00019 0.00062 0.00080 2.12059 A80 2.08377 -0.00012 -0.00019 -0.00068 -0.00087 2.08290 A81 2.07635 0.00046 0.00118 -0.00041 0.00076 2.07711 A82 2.05477 -0.00029 -0.00107 0.00062 -0.00046 2.05431 A83 2.15171 -0.00017 -0.00015 -0.00023 -0.00038 2.15133 A84 3.13619 0.00047 0.01113 -0.00465 0.00648 3.14268 A85 3.12431 0.00118 0.00928 0.01638 0.02567 3.14998 D1 0.00117 -0.00004 0.00002 -0.00298 -0.00295 -0.00178 D2 3.12586 0.00016 0.01595 -0.00618 0.00968 3.13554 D3 0.00367 0.00005 0.00007 0.00252 0.00258 0.00624 D4 -3.11935 -0.00006 0.00003 -0.00026 -0.00022 -3.11957 D5 1.19864 0.00000 0.00495 0.01099 0.01594 1.21458 D6 -0.90098 0.00036 0.00697 0.01068 0.01765 -0.88333 D7 -2.99272 -0.00011 0.00552 0.00775 0.01327 -2.97945 D8 0.02063 -0.00041 -0.00411 -0.00714 -0.01126 0.00937 D9 3.03074 -0.00018 0.00291 0.00182 0.00478 3.03552 D10 -0.02598 0.00057 0.00560 0.00850 0.01409 -0.01189 D11 -3.13075 -0.00007 -0.00335 -0.00051 -0.00391 -3.13467 D12 -3.02476 0.00028 -0.00272 -0.00069 -0.00336 -3.02813 D13 0.15365 -0.00036 -0.01168 -0.00970 -0.02136 0.13228 D14 -1.33698 -0.00022 -0.00737 -0.00432 -0.01169 -1.34866 D15 2.81125 -0.00018 -0.00903 -0.00367 -0.01271 2.79854 D16 0.77402 -0.00027 -0.00742 -0.00672 -0.01414 0.75988 D17 1.64684 0.00008 0.00147 0.00607 0.00754 1.65438 D18 -0.48812 0.00012 -0.00019 0.00672 0.00652 -0.48160 D19 -2.52534 0.00002 0.00142 0.00366 0.00509 -2.52026 D20 -0.00968 0.00015 0.00148 0.00387 0.00539 -0.00429 D21 3.12207 0.00019 0.00181 0.00244 0.00425 3.12632 D22 -0.00505 0.00017 0.00166 0.00094 0.00259 -0.00245 D23 -3.13660 0.00013 0.00135 0.00241 0.00376 -3.13284 D24 0.01829 -0.00043 -0.00424 -0.00559 -0.00983 0.00845 D25 3.12093 0.00025 0.00526 0.00400 0.00922 3.13015 D26 -0.00569 0.00002 -0.00010 0.00255 0.00244 -0.00324 D27 -3.13004 -0.00021 -0.01619 0.00578 -0.01046 -3.14050 D28 0.00869 0.00002 0.00016 -0.00056 -0.00040 0.00829 D29 3.13876 0.00010 0.00326 -0.00135 0.00190 3.14066 D30 1.21085 0.00022 0.00646 0.00003 0.00649 1.21735 D31 -2.96001 -0.00005 0.00533 0.00214 0.00748 -2.95254 D32 -0.84215 0.00036 0.00734 0.00133 0.00869 -0.83346 D33 -2.96677 0.00000 0.00663 -0.00094 0.00569 -2.96108 D34 -0.85445 -0.00027 0.00550 0.00117 0.00667 -0.84778 D35 1.26342 0.00014 0.00751 0.00037 0.00788 1.27129 D36 -0.88859 0.00013 0.00577 0.00178 0.00753 -0.88106 D37 1.22373 -0.00014 0.00463 0.00388 0.00851 1.23224 D38 -2.94159 0.00027 0.00664 0.00308 0.00972 -2.93187 D39 -0.99831 0.00008 0.00992 -0.00470 0.00521 -0.99310 D40 1.14730 -0.00016 0.00750 -0.00781 -0.00032 1.14698 D41 -3.08013 -0.00015 0.00727 -0.00632 0.00094 -3.07919 D42 -3.10826 0.00025 0.01241 -0.00517 0.00724 -3.10102 D43 -0.96265 0.00001 0.00999 -0.00829 0.00171 -0.96094 D44 1.09311 0.00002 0.00976 -0.00679 0.00297 1.09608 D45 1.05592 0.00018 0.01020 -0.00200 0.00821 1.06413 D46 -3.08165 -0.00006 0.00778 -0.00511 0.00268 -3.07897 D47 -1.02590 -0.00005 0.00755 -0.00362 0.00394 -1.02196 D48 0.01167 0.00005 0.00373 0.00212 0.00585 0.01752 D49 -3.10520 0.00013 0.00662 0.00107 0.00768 -3.09752 D50 2.09911 0.00001 0.00210 0.00040 0.00251 2.10163 D51 -1.01775 0.00009 0.00499 -0.00065 0.00435 -1.01340 D52 -2.07940 -0.00002 0.00281 -0.00155 0.00126 -2.07814 D53 1.08692 0.00005 0.00570 -0.00260 0.00309 1.09001 D54 1.02216 -0.00052 0.00120 -0.00128 -0.00008 1.02209 D55 3.12005 -0.00056 0.00059 -0.00150 -0.00092 3.11913 D56 -1.07352 -0.00033 0.00186 0.00250 0.00436 -1.06916 D57 -1.12634 0.00037 0.00604 0.00093 0.00697 -1.11937 D58 0.97154 0.00034 0.00543 0.00071 0.00613 0.97768 D59 3.06117 0.00057 0.00670 0.00471 0.01140 3.07257 D60 3.08888 -0.00002 0.00366 0.00021 0.00387 3.09276 D61 -1.09642 -0.00005 0.00304 -0.00001 0.00303 -1.09338 D62 0.99320 0.00017 0.00431 0.00399 0.00831 1.00151 D63 2.30851 -0.00007 -0.03364 0.00617 -0.02749 2.28102 D64 -0.85173 0.00017 -0.01621 0.00266 -0.01354 -0.86527 D65 -1.82116 -0.00011 -0.03610 0.00475 -0.03136 -1.85252 D66 1.30179 0.00013 -0.01866 0.00124 -0.01742 1.28437 D67 0.25745 -0.00003 -0.03346 0.00516 -0.02831 0.22915 D68 -2.90278 0.00021 -0.01602 0.00165 -0.01436 -2.91714 D69 -0.00768 -0.00005 -0.00016 -0.00168 -0.00182 -0.00951 D70 -3.13687 -0.00013 -0.00348 -0.00083 -0.00431 -3.14118 D71 3.11337 0.00007 -0.00013 0.00139 0.00127 3.11464 D72 -0.01582 -0.00002 -0.00346 0.00225 -0.00121 -0.01703 D73 2.99971 -0.00005 0.00309 0.00102 0.00410 3.00381 D74 -0.14564 0.00001 0.00604 0.00060 0.00663 -0.13901 D75 -0.15492 0.00004 0.00659 0.00012 0.00671 -0.14821 D76 2.98292 0.00010 0.00954 -0.00031 0.00924 2.99215 D77 3.13359 0.00005 0.00330 -0.00179 0.00151 3.13510 D78 -0.01732 -0.00001 0.00275 -0.00273 0.00002 -0.01729 D79 -0.00430 -0.00002 0.00039 -0.00137 -0.00098 -0.00529 D80 3.12798 -0.00008 -0.00016 -0.00231 -0.00247 3.12551 D81 -3.13467 -0.00005 -0.00383 0.00199 -0.00183 -3.13651 D82 -0.00094 -0.00001 -0.00258 0.00224 -0.00034 -0.00128 D83 0.00326 0.00001 -0.00095 0.00158 0.00063 0.00389 D84 3.13699 0.00005 0.00029 0.00183 0.00212 3.13911 D85 0.00243 0.00003 0.00048 0.00031 0.00079 0.00322 D86 3.13950 -0.00002 -0.00001 0.00004 0.00003 3.13953 D87 -3.12997 0.00009 0.00101 0.00125 0.00227 -3.12771 D88 0.00710 0.00004 0.00052 0.00098 0.00150 0.00861 D89 3.14063 -0.00006 -0.00082 0.00039 -0.00043 3.14021 D90 0.00056 -0.00003 -0.00080 0.00056 -0.00023 0.00032 D91 0.00354 -0.00001 -0.00033 0.00065 0.00032 0.00386 D92 -3.13654 0.00002 -0.00031 0.00082 0.00051 -3.13602 D93 3.14153 0.00006 0.00026 -0.00018 0.00008 -3.14158 D94 0.00319 0.00000 -0.00041 -0.00086 -0.00127 0.00192 D95 -0.00158 0.00003 0.00024 -0.00035 -0.00011 -0.00170 D96 -3.13992 -0.00003 -0.00043 -0.00103 -0.00146 -3.14138 D97 -0.00036 -0.00002 0.00064 -0.00074 -0.00010 -0.00045 D98 -3.13404 -0.00006 -0.00061 -0.00098 -0.00159 -3.13563 D99 3.13797 0.00004 0.00132 -0.00006 0.00126 3.13922 D100 0.00428 -0.00001 0.00006 -0.00030 -0.00024 0.00404 D101 -3.12205 -0.00002 0.00291 -0.00302 -0.00008 -3.12213 D102 0.01765 -0.00006 0.00127 -0.00319 -0.00190 0.01575 D103 -0.00393 -0.00008 0.00024 -0.00204 -0.00180 -0.00573 D104 3.13577 -0.00012 -0.00140 -0.00221 -0.00361 3.13215 D105 0.00874 -0.00003 -0.00170 0.00367 0.00199 0.01074 D106 3.12116 0.00001 -0.00406 0.00309 -0.00095 3.12021 D107 -3.10899 0.00006 0.00114 0.00264 0.00378 -3.10521 D108 0.00342 0.00010 -0.00122 0.00206 0.00084 0.00427 D109 -3.14138 0.00002 -0.00057 0.00322 0.00265 -3.13873 D110 0.00085 0.00001 0.00095 0.00050 0.00145 0.00230 D111 0.00212 0.00007 0.00108 0.00339 0.00448 0.00660 D112 -3.13884 0.00006 0.00260 0.00067 0.00329 -3.13556 D113 -3.13800 0.00003 0.00034 -0.00157 -0.00123 -3.13923 D114 -0.00096 -0.00000 0.00077 -0.00296 -0.00218 -0.00314 D115 0.00296 0.00004 -0.00119 0.00116 -0.00003 0.00293 D116 3.14000 0.00001 -0.00075 -0.00023 -0.00098 3.13902 D117 -0.00348 -0.00003 0.00023 -0.00117 -0.00095 -0.00442 D118 3.13103 -0.00001 0.00053 -0.00104 -0.00051 3.13052 D119 -3.14047 0.00001 -0.00021 0.00023 0.00002 -3.14045 D120 -0.00596 0.00003 0.00009 0.00037 0.00046 -0.00550 D121 3.11307 0.00001 -0.00132 -0.00104 -0.00235 3.11072 D122 0.00031 -0.00004 0.00099 -0.00045 0.00054 0.00085 D123 -0.02159 -0.00001 -0.00162 -0.00117 -0.00278 -0.02437 D124 -3.13434 -0.00006 0.00069 -0.00059 0.00010 -3.13424 Item Value Threshold Converged? Maximum Force 0.001371 0.000002 NO RMS Force 0.000275 0.000001 NO Maximum Displacement 0.096605 0.000006 NO RMS Displacement 0.019268 0.000004 NO Predicted change in Energy=-7.565646D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.888932 8.116504 6.732613 2 9 0 -1.801021 10.943867 2.997585 3 9 0 2.389719 9.350325 -0.061990 4 8 0 1.186772 8.323915 4.461247 5 7 0 1.090156 11.286780 4.949250 6 7 0 2.378709 11.053134 5.311611 7 7 0 2.216358 12.967424 4.088487 8 7 0 -0.460825 7.308447 6.532546 9 7 0 3.535271 3.952287 12.104296 10 6 0 3.001492 12.092301 4.770850 11 6 0 1.019718 12.420098 4.218982 12 6 0 0.043751 10.326347 5.214669 13 6 0 0.057099 9.132648 4.223290 14 6 0 -1.255682 8.303767 4.409131 15 6 0 -1.269286 7.079544 3.494509 16 6 0 -1.409084 7.883104 5.841021 17 6 0 -2.157164 7.389061 8.099805 18 6 0 -0.860925 7.023575 7.821071 19 6 0 2.788018 4.482596 11.378341 20 6 0 0.072889 6.375802 8.743466 21 6 0 -0.238761 6.218802 10.103536 22 6 0 0.644297 5.598945 10.969542 23 6 0 1.874581 5.119958 10.490818 24 6 0 2.198946 5.274822 9.134628 25 6 0 1.306209 5.895580 8.276790 26 6 0 0.170097 9.634521 2.793398 27 6 0 1.244305 9.252638 1.988447 28 6 0 1.344103 9.738447 0.693283 29 6 0 0.409723 10.605970 0.148209 30 6 0 -0.662503 10.999387 0.942136 31 6 0 -0.760197 10.510931 2.234336 32 1 0 4.068642 12.224990 4.885083 33 1 0 0.084670 12.800555 3.829880 34 1 0 1.037146 7.886566 5.318261 35 1 0 -2.098459 8.953600 4.152202 36 1 0 -2.715575 7.258191 9.015456 37 1 0 -1.179563 6.594525 10.493686 38 1 0 0.394065 5.484715 12.018826 39 1 0 3.148816 4.905223 8.763110 40 1 0 1.555584 6.009821 7.227482 41 1 0 1.996859 8.580892 2.381278 42 1 0 0.524115 10.965593 -0.867691 43 1 0 -1.418666 11.683492 0.574273 44 1 0 -0.909878 10.856736 5.167898 45 1 0 0.178083 9.949351 6.231422 46 1 0 -0.406471 6.442303 3.702235 47 1 0 -2.178282 6.492916 3.645646 48 1 0 -1.228276 7.382012 2.445009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.809155 0.000000 3 F 8.692129 5.427954 0.000000 4 O 4.670491 4.234780 4.791688 0.000000 5 N 5.391120 3.505066 5.527318 3.004338 0.000000 6 N 6.196055 4.778786 5.636955 3.097171 1.358774 7 N 7.522421 4.628627 5.508169 4.770867 2.198593 8 N 2.566844 5.244840 7.468787 2.834789 4.554064 9 N 9.352329 12.660584 13.359252 9.112781 10.534138 10 C 7.372420 5.246666 5.590084 4.194019 2.081802 11 C 6.333783 3.409933 5.443081 4.106740 1.350060 12 C 3.973436 2.949572 5.856562 2.425670 1.444936 13 C 4.001044 2.869752 4.883864 1.409550 2.496900 14 C 2.846251 3.043022 5.863034 2.443093 3.833151 15 C 3.766147 3.932260 5.585110 2.918092 5.038260 16 C 1.743377 4.196071 7.171415 2.972635 4.315839 17 C 1.712855 6.228654 9.546497 5.029409 5.971875 18 C 2.547950 6.286373 8.838728 4.143955 5.498089 19 C 8.186320 11.534486 12.439236 8.072540 9.513825 20 C 3.980698 7.575877 9.578703 4.834592 6.288768 21 C 4.689116 8.675335 10.956882 6.188624 7.349632 22 C 6.064106 9.904538 11.781937 7.076556 8.294225 23 C 6.767160 10.177255 11.380824 6.862518 8.327905 24 C 6.303280 9.262888 10.061009 5.671151 7.408808 25 C 4.991613 7.937889 9.090903 4.524317 6.339104 26 C 5.213392 2.375160 3.627772 2.352240 2.867780 27 C 6.393870 3.626656 2.350703 2.642078 3.595532 28 C 7.551344 4.081011 1.346993 4.027804 4.535975 29 C 7.773863 3.622225 2.353978 4.941040 4.896579 30 C 6.840879 2.350357 3.611611 4.791879 4.383077 31 C 5.522616 1.361359 4.067197 3.678703 3.375871 32 H 8.288599 6.297370 5.962886 4.868593 3.123418 33 H 6.261670 2.774137 5.688936 4.653338 2.134363 34 H 4.179396 4.773659 5.737521 0.973722 3.420590 35 H 2.825615 2.320080 6.169324 3.359279 4.030667 36 H 2.445020 7.115855 10.622668 6.091378 6.873656 37 H 4.402730 8.688758 11.478524 6.706762 7.609839 38 H 6.756363 10.770494 12.840238 8.112117 9.172100 39 H 7.133698 9.706049 9.910477 5.834646 7.714135 40 H 4.943353 7.314618 8.061710 3.625343 5.766564 41 H 6.559019 4.515239 2.591511 2.246898 3.839064 42 H 8.805159 4.510775 2.595905 5.984577 5.853235 43 H 7.267066 2.562359 4.511352 5.760524 5.058853 44 H 3.724763 2.347761 6.364617 3.363105 2.057396 45 H 3.607922 3.919645 6.697552 2.606341 2.065081 46 H 4.260136 4.765017 5.517669 2.579727 5.221484 47 H 3.559555 4.513676 6.540488 3.916804 5.946696 48 H 4.656266 3.649684 4.821742 3.284031 5.185900 6 7 8 9 10 6 N 0.000000 7 N 2.277476 0.000000 8 N 4.855545 6.720473 0.000000 9 N 9.894455 12.135296 7.633937 0.000000 10 C 1.326706 1.359373 6.162506 10.969238 0.000000 11 C 2.215690 1.322324 5.802892 11.841030 2.083131 12 C 2.447376 3.600527 3.331534 10.014305 3.473299 13 C 3.203527 4.402963 2.988079 10.052068 4.210561 14 C 4.645674 5.823021 2.476156 10.055057 5.710286 15 C 5.692025 6.868017 3.152091 10.343690 6.707930 16 C 4.967570 6.485794 1.306764 8.895312 6.189975 17 C 6.463250 8.144722 2.310922 7.762163 7.733960 18 C 5.747171 7.663628 1.378959 6.863334 7.064991 19 C 8.952358 11.200941 6.482449 1.169027 10.080284 20 C 6.242746 8.349417 2.458220 5.399693 7.552269 21 C 7.292768 9.367621 3.740135 4.835643 8.569410 22 C 8.047891 10.203665 4.881662 3.515235 9.281370 23 C 7.891826 10.133577 5.090337 2.593194 9.088539 24 C 6.930849 9.199998 4.240382 3.514796 8.134166 25 C 6.045073 8.269295 2.856745 4.836828 7.318809 26 C 3.637557 4.119792 4.448585 11.415121 4.238844 27 C 3.946147 4.376608 5.228402 11.647860 4.346627 28 C 4.912001 4.765976 6.577207 12.980449 4.991404 29 C 5.544148 4.936212 7.238182 14.035261 5.504113 30 C 5.323924 4.696865 6.701969 13.851958 5.410950 31 C 4.429033 4.281602 5.368439 12.604878 4.804679 32 H 2.100249 2.148658 6.884955 10.992686 1.081418 33 H 3.242163 2.153791 6.145341 12.596208 3.145616 34 H 3.439040 5.358919 2.013114 8.232220 4.674027 35 H 5.079105 5.893428 3.324817 10.953896 6.020272 36 H 7.353353 9.010790 3.354290 7.716411 8.606402 37 H 7.706777 9.652601 4.088631 5.639605 8.969817 38 H 8.940518 11.054500 5.844323 3.496114 10.148500 39 H 7.092441 9.365931 4.876516 3.495849 8.222770 40 H 5.457390 7.661472 2.497053 5.651187 6.717311 41 H 3.852874 4.712155 4.989224 10.877857 4.364554 42 H 6.452206 5.606667 8.313142 15.050780 6.260992 43 H 6.104079 5.216473 7.453825 14.739554 6.108698 44 H 3.297580 3.923453 3.828089 10.749158 4.121054 45 H 2.628145 4.225577 2.733724 9.040251 3.833686 46 H 5.622018 7.043127 2.960376 9.608961 6.684208 47 H 6.658618 7.837616 3.456724 10.518946 7.710335 48 H 5.891086 6.764862 4.159610 11.302930 6.744428 11 12 13 14 15 11 C 0.000000 12 C 2.515491 0.000000 13 C 3.425490 1.551750 0.000000 14 C 4.707206 2.535399 1.563641 0.000000 15 C 5.855418 3.901890 2.550618 1.528215 0.000000 16 C 5.395777 2.910753 2.515573 1.500266 2.484224 17 C 7.103851 4.668585 4.792747 3.907739 4.700306 18 C 6.755318 4.303496 4.270244 3.665523 4.346152 19 C 10.834539 8.925877 8.959668 8.917552 9.239083 20 C 7.609267 5.297175 5.294567 4.926318 5.463354 21 C 8.641054 6.391617 6.569271 6.148777 6.744042 22 C 9.604120 7.471784 7.638309 7.346085 7.856850 23 C 9.662234 7.635194 7.660733 7.544674 7.916579 24 C 8.752663 6.747507 6.602391 6.590848 6.862696 25 C 7.688772 5.531915 5.335705 5.226991 5.559241 26 C 3.242466 2.521337 1.519617 2.532656 3.015176 27 C 3.880532 3.605925 2.533453 3.606939 3.648109 28 C 4.441512 4.741252 3.805827 4.756545 4.663307 29 C 4.498261 5.087352 4.347564 5.121443 5.143197 30 C 3.947912 4.382501 3.842982 4.431510 4.716774 31 C 3.279000 3.092376 2.554129 3.137963 3.690748 32 H 3.126930 4.462423 5.108134 6.629552 7.543394 33 H 1.081880 2.835669 3.689048 4.727915 5.888602 34 H 4.664937 2.636304 1.926700 2.501526 3.049095 35 H 4.663057 2.757233 2.164149 1.094791 2.152249 36 H 7.975203 5.610120 5.845183 4.943960 5.710037 37 H 8.840025 6.579591 6.876719 6.320531 7.016536 38 H 10.456029 8.358270 8.613440 8.281074 8.830300 39 H 9.036343 7.184807 6.931075 7.064477 7.211480 40 H 7.101400 4.996945 4.585049 4.594400 4.802009 41 H 4.367088 3.858672 2.731321 3.842917 3.763115 42 H 5.313705 6.134696 5.431011 6.172346 6.111174 43 H 4.446596 5.051117 4.690418 5.114220 5.454029 44 H 2.658549 1.092203 2.190847 2.685695 4.146876 45 H 3.295885 1.092684 2.171229 2.843303 4.221535 46 H 6.167259 4.192369 2.779272 2.164697 1.092555 47 H 6.759246 4.700474 3.506962 2.171009 1.092360 48 H 5.795065 4.237710 2.806991 2.169830 1.092986 16 17 18 19 20 16 C 0.000000 17 C 2.430186 0.000000 18 C 2.227076 1.375321 0.000000 19 C 7.735699 6.606902 5.694342 0.000000 20 C 3.590598 2.532613 1.463704 4.230688 0.000000 21 C 4.723198 3.010767 2.498879 3.714960 1.404124 22 C 5.977916 4.391820 3.769367 2.451304 2.425990 23 C 6.327563 5.207758 4.270164 1.424182 2.806507 24 C 5.537947 4.951419 3.761167 2.451301 2.425960 25 C 4.154039 3.775812 2.485261 3.716436 1.403381 26 C 3.853476 6.214192 5.758258 10.348772 6.784689 27 C 4.874262 7.238205 6.589403 10.644550 7.434964 28 C 6.125483 8.522620 7.939650 11.994970 8.816395 29 C 6.567357 8.953507 8.562764 13.010298 9.585731 30 C 5.853860 8.154795 7.947717 12.778459 9.098301 31 C 4.509402 6.789795 6.586608 11.512753 7.756423 32 H 7.054877 8.513596 7.744377 10.185630 8.066360 33 H 5.518815 7.248610 7.085002 11.553173 8.088320 34 H 2.501466 4.264752 3.257527 7.167784 3.865777 35 H 2.115019 4.246739 4.326325 9.802276 5.695568 36 H 3.489193 1.080447 2.218405 6.601264 2.937365 37 H 4.833261 2.705117 2.725525 4.580891 2.163272 38 H 6.867962 5.049161 4.643731 2.673102 3.409571 39 H 6.179064 5.896003 4.631725 2.673616 3.409446 40 H 3.771038 4.055582 2.686924 4.591398 2.151868 41 H 4.904812 7.167839 6.339047 9.918120 7.002965 42 H 7.631895 10.019821 9.641184 14.039936 10.660400 43 H 6.494742 8.696042 8.633770 13.648333 9.855558 44 H 3.089464 4.709201 4.662065 9.637100 5.816295 45 H 2.634556 3.936917 3.488077 7.949084 4.369403 46 H 2.766866 4.826997 4.184402 8.542120 5.064408 47 H 2.709974 4.543462 4.410352 9.407449 5.573980 48 H 3.437540 5.730585 5.400507 10.214776 6.509690 21 22 23 24 25 21 C 0.000000 22 C 1.383466 0.000000 23 C 2.413226 1.404352 0.000000 24 C 2.787883 2.426705 1.403014 0.000000 25 C 2.414209 2.788733 2.413827 1.384993 0.000000 26 C 8.079135 9.130173 9.084978 7.958290 6.733351 27 C 8.789671 9.714399 9.474525 8.234212 7.128599 28 C 10.170852 11.100752 10.844517 9.587022 8.501684 29 C 10.898455 11.925878 11.798802 10.600857 9.437441 30 C 10.342379 11.463916 11.497035 10.395934 9.149963 31 C 8.978785 10.119488 10.206574 9.153545 7.879260 32 H 9.047667 9.625553 9.312339 8.358183 7.693903 33 H 9.098508 10.156335 10.322958 9.447072 8.303364 34 H 5.225728 6.109379 5.925434 4.768190 3.576215 35 H 6.808522 8.077904 8.405945 7.538279 6.160801 36 H 2.898078 4.226143 5.274302 5.300987 4.310114 37 H 1.085585 2.131686 3.391483 3.873368 3.403266 38 H 2.146553 1.084741 2.158653 3.408849 3.873455 39 H 3.872714 3.409136 2.157490 1.084842 2.147677 40 H 3.396326 3.873276 3.397496 2.142741 1.084567 41 H 8.379185 9.191284 8.818031 7.521879 6.514979 42 H 11.978391 12.997517 12.845659 11.629115 10.485144 43 H 11.048162 12.220440 12.339503 11.288837 10.012674 44 H 6.805980 7.982412 8.306463 7.520472 6.260138 45 H 5.392961 6.449276 6.659099 5.862056 4.678596 46 H 6.407397 7.391151 7.282628 6.136946 4.915154 47 H 6.748424 7.899720 8.072614 7.125503 5.826318 48 H 7.809305 8.908059 8.915137 7.806222 6.530143 26 27 28 29 30 26 C 0.000000 27 C 1.395602 0.000000 28 C 2.408231 1.386874 0.000000 29 C 2.828102 2.431977 1.386639 0.000000 30 C 2.446069 2.789591 2.382932 1.390959 0.000000 31 C 1.395024 2.379452 2.720230 2.393673 1.384888 32 H 5.126824 5.020185 5.583654 6.200556 6.279544 33 H 3.332471 4.162133 4.560802 4.298438 3.484471 34 H 3.190933 3.605098 4.991403 5.875224 5.632844 35 H 2.730632 3.993161 4.942807 5.005324 4.068383 36 H 7.258653 8.308870 9.585990 9.980139 9.131820 37 H 8.387943 9.234706 10.597218 11.209212 10.531015 38 H 10.118279 10.748426 12.135268 12.928228 12.418575 39 H 8.177804 8.271834 9.578055 10.687267 10.622270 40 H 5.892294 6.169299 7.526163 8.517846 8.325939 41 H 2.148729 1.082541 2.148337 3.406837 3.872009 42 H 3.911606 3.407406 2.148234 1.083728 2.164412 43 H 3.412766 3.873030 3.380867 2.164623 1.084023 44 H 2.880695 4.162036 5.133534 5.196298 4.235399 45 H 3.452418 4.430020 5.663485 6.122931 5.457628 46 H 3.368779 3.682406 4.794045 5.534745 5.333921 47 H 4.013838 4.698561 5.626466 5.987241 5.469445 48 H 2.674065 3.133903 3.903648 4.283951 3.957793 31 32 33 34 35 31 C 0.000000 32 H 5.769068 0.000000 33 H 2.915809 4.161342 0.000000 34 H 4.430387 5.310324 5.222048 0.000000 35 H 2.809704 7.019419 4.434975 3.511449 0.000000 36 H 7.770933 9.367747 8.090079 5.305376 5.187145 37 H 9.150463 9.523772 9.193444 5.776521 6.828179 38 H 11.060354 10.479701 10.985267 7.147029 8.951515 39 H 9.451414 8.334517 9.801123 5.021408 8.073644 40 H 7.110158 7.101452 7.734427 2.726917 5.610278 41 H 3.368679 4.882701 4.853913 3.166861 4.477356 42 H 3.388030 6.873439 5.062348 6.928897 6.010436 43 H 2.136420 6.999061 3.755906 6.553861 4.551484 44 H 2.957663 5.170858 2.560830 3.554634 2.462984 45 H 4.143964 4.704000 3.729007 2.413904 3.239956 46 H 4.339768 7.407108 6.378471 2.604125 3.061357 47 H 4.488564 8.568369 6.703820 3.883153 2.513551 48 H 3.170744 7.580617 5.744763 3.693547 2.478229 36 37 38 39 40 36 H 0.000000 37 H 2.232700 0.000000 38 H 4.672827 2.456428 0.000000 39 H 6.323861 4.958176 4.303970 0.000000 40 H 4.795630 4.300116 4.958008 2.473192 0.000000 41 H 8.244324 8.935686 10.248785 7.454215 5.503710 42 H 11.041604 12.291853 14.004259 11.677734 9.547536 43 H 9.618671 11.151212 13.141105 11.569956 9.235903 44 H 5.569001 6.826653 8.803074 8.051029 5.814893 45 H 4.833885 5.591507 7.312570 6.377925 4.290634 46 H 5.850466 6.837006 8.409728 6.373001 4.057594 47 H 5.450613 6.921230 8.817232 7.555606 5.196604 48 H 6.737816 8.087257 9.893923 8.075384 5.701302 41 42 43 44 45 41 H 0.000000 42 H 4.290872 0.000000 43 H 4.955523 2.523695 0.000000 44 H 4.625347 6.204556 4.695081 0.000000 45 H 4.472609 7.179826 6.128637 1.771466 0.000000 46 H 3.477713 6.496951 6.186983 4.678548 4.363241 47 H 4.836329 6.904926 6.078851 4.792601 4.917889 48 H 3.441348 5.185259 4.694532 4.425970 4.786021 46 47 48 46 H 0.000000 47 H 1.773437 0.000000 48 H 1.771732 1.770461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2424773 0.0696088 0.0644977 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.6061533674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.016255 0.007782 -0.005849 Rot= 1.000000 -0.000195 -0.000165 0.000392 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3591 3344. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2022 61. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28505393 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000018528 -0.000173209 0.000049459 2 9 -0.000164490 -0.000159045 -0.000167258 3 9 0.000066787 0.000065978 0.000016271 4 8 -0.000128934 -0.000113239 0.000156702 5 7 0.000038037 0.000105733 0.000128791 6 7 -0.000096620 0.000066580 -0.000268213 7 7 0.000019652 0.000157811 0.000027243 8 7 0.000231695 -0.000112329 -0.000118113 9 7 0.000128000 0.000226914 0.000164219 10 6 0.000028537 0.000045002 0.000098975 11 6 0.000126753 -0.000172898 0.000113735 12 6 -0.000016912 -0.000090448 0.000158457 13 6 0.000088710 0.000170438 0.000141580 14 6 0.000004595 -0.000136079 -0.000141205 15 6 0.000039340 0.000006586 0.000120788 16 6 -0.000143712 0.000182394 0.000059454 17 6 -0.000003807 0.000117982 0.000076526 18 6 -0.000092789 -0.000012747 -0.000186167 19 6 -0.000243629 -0.000450111 -0.000303607 20 6 0.000022464 0.000005353 0.000085221 21 6 -0.000051782 -0.000067325 -0.000022778 22 6 0.000025795 0.000021506 0.000074215 23 6 0.000043371 0.000237799 0.000048670 24 6 0.000067591 0.000032436 -0.000029731 25 6 0.000016719 -0.000044000 -0.000009572 26 6 -0.000100435 -0.000193869 0.000029147 27 6 -0.000048155 -0.000083989 -0.000113849 28 6 -0.000067973 -0.000121156 0.000123189 29 6 -0.000108378 0.000009371 0.000016410 30 6 0.000035561 0.000016722 -0.000112633 31 6 0.000172857 0.000284363 0.000232095 32 1 -0.000014678 -0.000012566 -0.000011317 33 1 0.000045540 -0.000002590 -0.000115856 34 1 -0.000128420 0.000176381 -0.000206380 35 1 0.000061449 -0.000031853 -0.000052105 36 1 -0.000008366 0.000029824 0.000009405 37 1 0.000011329 0.000008936 0.000003528 38 1 0.000002269 0.000021075 -0.000000372 39 1 0.000009320 0.000019880 0.000000205 40 1 -0.000024207 -0.000008526 -0.000006207 41 1 0.000023653 0.000035693 -0.000008242 42 1 -0.000016404 -0.000007631 -0.000013632 43 1 -0.000001599 -0.000022000 -0.000014863 44 1 0.000085859 -0.000074524 -0.000002405 45 1 0.000097919 -0.000022132 -0.000007397 46 1 -0.000039610 0.000034058 -0.000032898 47 1 0.000004200 0.000008432 0.000036914 48 1 0.000021423 0.000025018 -0.000026395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450111 RMS 0.000109343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000511469 RMS 0.000084263 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 DE= -6.79D-05 DEPred=-7.57D-05 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 9.17D-02 DXNew= 8.4090D-02 2.7519D-01 Trust test= 8.98D-01 RLast= 9.17D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 ITU= 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00000 0.00030 0.00137 0.00442 0.00542 Eigenvalues --- 0.00648 0.00837 0.01005 0.01135 0.01331 Eigenvalues --- 0.01498 0.01802 0.01875 0.01916 0.01949 Eigenvalues --- 0.02046 0.02094 0.02121 0.02132 0.02161 Eigenvalues --- 0.02171 0.02174 0.02183 0.02205 0.02210 Eigenvalues --- 0.02223 0.02231 0.02239 0.02246 0.02262 Eigenvalues --- 0.02446 0.02628 0.02991 0.03179 0.04104 Eigenvalues --- 0.04366 0.04567 0.04863 0.05214 0.05344 Eigenvalues --- 0.05498 0.05642 0.05844 0.06001 0.06100 Eigenvalues --- 0.07402 0.07582 0.08728 0.09053 0.11889 Eigenvalues --- 0.12694 0.14306 0.15364 0.15722 0.15872 Eigenvalues --- 0.15972 0.15988 0.15996 0.16000 0.16005 Eigenvalues --- 0.16011 0.16060 0.16086 0.16312 0.17185 Eigenvalues --- 0.17842 0.18836 0.19127 0.20134 0.21136 Eigenvalues --- 0.22075 0.22494 0.22600 0.23090 0.23396 Eigenvalues --- 0.23541 0.24139 0.24406 0.24722 0.24967 Eigenvalues --- 0.25001 0.25250 0.25338 0.25694 0.26028 Eigenvalues --- 0.27152 0.28778 0.29577 0.29925 0.30441 Eigenvalues --- 0.31493 0.33079 0.33269 0.34326 0.34428 Eigenvalues --- 0.34477 0.34529 0.34678 0.35151 0.35260 Eigenvalues --- 0.35306 0.35396 0.35464 0.35491 0.35513 Eigenvalues --- 0.35872 0.36004 0.36112 0.36210 0.37072 Eigenvalues --- 0.37293 0.38014 0.38797 0.40952 0.41547 Eigenvalues --- 0.42262 0.43064 0.43842 0.44622 0.45337 Eigenvalues --- 0.45561 0.46674 0.46861 0.47016 0.47257 Eigenvalues --- 0.47972 0.48247 0.49021 0.49646 0.50758 Eigenvalues --- 0.51538 0.52468 0.53174 0.55198 0.56190 Eigenvalues --- 0.61731 0.63166 1.27145 Eigenvalue 1 is 4.23D-06 Eigenvector: D65 D66 D63 D64 D67 1 0.27242 0.27181 0.26498 0.26437 0.24842 D68 D7 D62 D33 D34 1 0.24781 -0.18283 0.16750 -0.16699 -0.16107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.14117510D-04. RFO-DIIS uses 7 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: -0.08459 0.39597 0.98801 -0.32299 0.35025 RFO-DIIS coefs: 0.00000 0.51279 -0.83944 Iteration 1 RMS(Cart)= 0.02601414 RMS(Int)= 0.00037197 Iteration 2 RMS(Cart)= 0.00057212 RMS(Int)= 0.00002268 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00002268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29450 0.00003 0.00186 -0.00301 -0.00115 3.29335 R2 3.23683 -0.00007 -0.00006 -0.00070 -0.00074 3.23609 R3 2.57260 -0.00002 0.00253 -0.00323 -0.00070 2.57189 R4 2.54545 0.00003 -0.00319 0.00477 0.00158 2.54703 R5 2.66366 -0.00025 0.00177 -0.00143 0.00034 2.66400 R6 1.84007 -0.00024 0.00264 -0.00134 0.00130 1.84137 R7 2.56771 -0.00010 -0.00127 0.00110 -0.00018 2.56753 R8 2.55124 -0.00000 0.00258 -0.00407 -0.00149 2.54976 R9 2.73053 0.00024 -0.00289 0.00343 0.00054 2.73108 R10 2.50711 -0.00002 0.00162 -0.00184 -0.00022 2.50689 R11 2.56884 -0.00005 -0.00245 0.00233 -0.00011 2.56873 R12 2.49883 0.00006 -0.00771 0.00688 -0.00083 2.49800 R13 2.46943 0.00002 -0.00020 0.00108 0.00086 2.47029 R14 2.60586 -0.00003 0.00052 -0.00039 0.00013 2.60598 R15 2.20914 0.00008 0.00269 -0.00307 -0.00038 2.20876 R16 2.04358 -0.00002 0.00070 -0.00059 0.00011 2.04370 R17 2.04446 0.00000 0.00073 -0.00098 -0.00024 2.04421 R18 2.93238 0.00007 0.00099 -0.00154 -0.00055 2.93183 R19 2.06397 -0.00011 -0.00283 0.00125 -0.00158 2.06239 R20 2.06487 0.00001 0.00018 -0.00025 -0.00006 2.06481 R21 2.95485 -0.00002 0.00556 -0.00606 -0.00050 2.95435 R22 2.87166 -0.00006 0.00370 -0.00583 -0.00213 2.86953 R23 2.88791 -0.00012 0.00232 -0.00402 -0.00170 2.88620 R24 2.83509 -0.00010 0.00079 -0.00143 -0.00064 2.83445 R25 2.06886 -0.00005 0.00031 -0.00047 -0.00016 2.06870 R26 2.06463 -0.00006 0.00007 -0.00041 -0.00034 2.06429 R27 2.06426 -0.00000 -0.00106 0.00106 0.00000 2.06426 R28 2.06545 0.00003 0.00045 -0.00044 0.00001 2.06546 R29 2.59898 0.00004 0.00069 -0.00079 -0.00008 2.59890 R30 2.04175 0.00001 -0.00003 0.00002 -0.00001 2.04174 R31 2.76600 -0.00001 -0.00106 0.00029 -0.00077 2.76523 R32 2.69131 -0.00006 -0.00204 0.00084 -0.00120 2.69011 R33 2.65341 -0.00001 0.00088 -0.00160 -0.00072 2.65269 R34 2.65201 0.00000 0.00112 -0.00208 -0.00096 2.65104 R35 2.61437 -0.00001 -0.00119 0.00157 0.00038 2.61475 R36 2.05146 -0.00000 -0.00065 0.00044 -0.00021 2.05125 R37 2.65384 0.00002 0.00023 -0.00110 -0.00087 2.65297 R38 2.04986 -0.00000 0.00059 -0.00077 -0.00019 2.04968 R39 2.65131 0.00001 -0.00062 0.00025 -0.00037 2.65094 R40 2.61726 -0.00005 -0.00082 0.00118 0.00037 2.61762 R41 2.05005 -0.00000 0.00099 -0.00126 -0.00027 2.04979 R42 2.04953 -0.00000 -0.00031 0.00043 0.00012 2.04965 R43 2.63731 0.00001 -0.00202 0.00238 0.00036 2.63767 R44 2.63621 0.00011 -0.00086 0.00065 -0.00020 2.63602 R45 2.62081 -0.00012 0.00234 -0.00353 -0.00119 2.61962 R46 2.04571 -0.00001 0.00046 -0.00038 0.00008 2.04579 R47 2.62037 0.00003 -0.00185 0.00121 -0.00065 2.61972 R48 2.62853 -0.00009 0.00246 -0.00225 0.00020 2.62873 R49 2.04795 0.00001 -0.00003 0.00005 0.00002 2.04797 R50 2.61706 0.00008 -0.00207 0.00262 0.00055 2.61761 R51 2.04851 -0.00001 -0.00005 -0.00011 -0.00016 2.04835 A1 1.55951 -0.00001 0.00112 -0.00074 0.00044 1.55995 A2 1.85786 -0.00033 0.00254 -0.00703 -0.00448 1.85337 A3 1.91567 -0.00016 0.00018 -0.00163 -0.00136 1.91430 A4 2.12173 0.00001 0.00650 -0.00597 0.00062 2.12235 A5 2.23897 0.00015 -0.00831 0.00816 -0.00006 2.23891 A6 1.77397 0.00015 0.00004 0.00173 0.00176 1.77572 A7 1.77897 -0.00008 0.00533 -0.00463 0.00073 1.77969 A8 1.95496 -0.00014 0.00047 -0.00166 -0.00116 1.95380 A9 2.02386 -0.00004 -0.00339 0.00132 -0.00206 2.02180 A10 2.11330 0.00001 0.00099 0.00040 0.00140 2.11469 A11 2.14598 0.00002 0.00241 -0.00170 0.00071 2.14669 A12 1.93224 0.00013 -0.00228 0.00316 0.00085 1.93309 A13 2.13512 0.00001 -0.00465 0.00569 0.00101 2.13612 A14 2.21565 -0.00013 0.00696 -0.00865 -0.00173 2.21392 A15 1.96897 0.00031 0.00639 -0.00500 0.00138 1.97035 A16 1.87723 -0.00007 0.00153 -0.00223 -0.00067 1.87655 A17 1.88728 -0.00013 -0.00021 -0.00030 -0.00054 1.88674 A18 1.93234 -0.00010 0.00259 -0.00247 0.00012 1.93246 A19 1.90500 -0.00009 -0.00582 0.00296 -0.00288 1.90212 A20 1.89097 0.00007 -0.00485 0.00755 0.00271 1.89368 A21 1.91814 -0.00015 0.00154 -0.00155 0.00002 1.91816 A22 1.92693 -0.00006 0.00368 -0.00526 -0.00161 1.92533 A23 1.86371 0.00009 -0.00035 0.00048 0.00015 1.86386 A24 1.90142 0.00016 -0.00583 0.00722 0.00137 1.90279 A25 1.92595 0.00018 0.00471 -0.00171 0.00304 1.92899 A26 1.92766 -0.00022 -0.00354 0.00055 -0.00301 1.92465 A27 1.94013 0.00004 -0.00202 0.00244 0.00040 1.94053 A28 1.92614 -0.00009 0.00316 -0.00362 -0.00047 1.92568 A29 1.87944 0.00002 -0.00282 0.00271 -0.00010 1.87934 A30 1.92377 0.00001 0.00464 -0.00687 -0.00223 1.92154 A31 1.90518 -0.00003 -0.00004 0.00030 0.00027 1.90545 A32 1.88778 0.00006 -0.00319 0.00543 0.00225 1.89003 A33 1.92455 0.00003 0.00265 -0.00158 0.00107 1.92561 A34 1.93350 -0.00004 -0.00328 0.00267 -0.00061 1.93289 A35 1.93121 -0.00002 0.00001 -0.00090 -0.00088 1.93032 A36 1.89402 0.00001 0.00056 -0.00051 0.00005 1.89407 A37 1.89056 -0.00001 0.00382 -0.00426 -0.00044 1.89012 A38 1.88882 0.00004 -0.00372 0.00455 0.00084 1.88966 A39 1.98690 0.00008 -0.00145 0.00170 0.00039 1.98729 A40 2.13810 0.00021 -0.00532 0.00796 0.00275 2.14086 A41 2.15817 -0.00029 0.00648 -0.00974 -0.00314 2.15503 A42 1.93237 -0.00004 -0.00135 0.00076 -0.00050 1.93187 A43 2.10260 0.00000 0.00051 -0.00060 -0.00009 2.10251 A44 2.24808 0.00004 0.00073 -0.00012 0.00061 2.24869 A45 1.99099 0.00012 0.00086 -0.00007 0.00083 1.99183 A46 2.08883 -0.00010 0.00131 -0.00148 -0.00019 2.08863 A47 2.20333 -0.00002 -0.00212 0.00153 -0.00061 2.20271 A48 2.11565 0.00004 -0.00198 0.00174 -0.00023 2.11541 A49 2.09734 -0.00009 0.00129 -0.00149 -0.00020 2.09715 A50 2.07020 0.00006 0.00068 -0.00025 0.00043 2.07063 A51 2.11152 -0.00004 -0.00078 0.00063 -0.00015 2.11137 A52 2.09644 0.00002 0.00195 -0.00210 -0.00016 2.09628 A53 2.07518 0.00002 -0.00116 0.00145 0.00030 2.07548 A54 2.09279 -0.00004 -0.00054 0.00026 -0.00028 2.09251 A55 2.10069 0.00001 -0.00291 0.00304 0.00013 2.10083 A56 2.08969 0.00003 0.00345 -0.00331 0.00014 2.08983 A57 2.09681 -0.00005 0.00153 -0.00185 -0.00032 2.09648 A58 2.09844 -0.00003 -0.00351 0.00335 -0.00016 2.09828 A59 2.08794 0.00007 0.00199 -0.00151 0.00048 2.08842 A60 2.09343 -0.00005 -0.00132 0.00096 -0.00037 2.09306 A61 2.08962 0.00003 0.00313 -0.00300 0.00013 2.08975 A62 2.10014 0.00002 -0.00181 0.00204 0.00023 2.10038 A63 2.11049 -0.00000 -0.00002 -0.00009 -0.00011 2.11038 A64 2.08031 -0.00002 0.00230 -0.00235 -0.00005 2.08026 A65 2.09237 0.00002 -0.00227 0.00243 0.00016 2.09253 A66 2.10550 -0.00012 0.00236 -0.00247 -0.00014 2.10536 A67 2.13529 0.00015 -0.00173 0.00144 -0.00032 2.13497 A68 2.04211 -0.00003 -0.00046 0.00097 0.00054 2.04265 A69 2.09229 0.00002 0.00048 -0.00100 -0.00050 2.09178 A70 2.08930 0.00001 0.00065 -0.00007 0.00056 2.08985 A71 2.10160 -0.00003 -0.00109 0.00105 -0.00006 2.10154 A72 2.06981 -0.00002 -0.00000 -0.00053 -0.00054 2.06927 A73 2.07480 -0.00002 0.00086 -0.00111 -0.00025 2.07455 A74 2.13857 0.00004 -0.00086 0.00164 0.00079 2.13936 A75 2.06238 0.00000 0.00041 -0.00069 -0.00027 2.06211 A76 2.10014 0.00000 -0.00035 0.00086 0.00051 2.10066 A77 2.12065 -0.00001 -0.00006 -0.00019 -0.00025 2.12040 A78 2.07967 0.00000 -0.00121 0.00130 0.00012 2.07979 A79 2.12059 -0.00002 -0.00010 -0.00027 -0.00039 2.12020 A80 2.08290 0.00001 0.00132 -0.00102 0.00028 2.08319 A81 2.07711 0.00014 -0.00232 0.00293 0.00055 2.07766 A82 2.05431 -0.00010 0.00071 -0.00016 0.00048 2.05480 A83 2.15133 -0.00003 0.00157 -0.00227 -0.00070 2.15063 A84 3.14268 -0.00017 0.03591 -0.04791 -0.01201 3.13067 A85 3.14998 -0.00051 -0.02961 0.02323 -0.00638 3.14360 D1 -0.00178 0.00008 0.00760 -0.00506 0.00253 0.00076 D2 3.13554 0.00007 0.02751 -0.02401 0.00352 3.13906 D3 0.00624 -0.00008 -0.00539 0.00359 -0.00181 0.00443 D4 -3.11957 -0.00004 -0.00385 0.00130 -0.00258 -3.12216 D5 1.21458 -0.00003 -0.00393 0.01025 0.00633 1.22091 D6 -0.88333 -0.00009 0.00002 0.00563 0.00564 -0.87768 D7 -2.97945 0.00015 0.00246 0.00763 0.01008 -2.96937 D8 0.00937 0.00008 0.00209 0.00512 0.00719 0.01657 D9 3.03552 0.00010 -0.00990 0.01044 0.00057 3.03610 D10 -0.01189 -0.00009 0.00122 -0.00482 -0.00360 -0.01549 D11 -3.13467 -0.00007 0.00282 -0.01474 -0.01196 3.13656 D12 -3.02813 -0.00010 0.01284 -0.00933 0.00354 -3.02458 D13 0.13228 -0.00008 0.01444 -0.01925 -0.00483 0.12746 D14 -1.34866 0.00000 0.04497 -0.01595 0.02904 -1.31963 D15 2.79854 -0.00003 0.03654 -0.00807 0.02847 2.82701 D16 0.75988 -0.00000 0.04151 -0.01560 0.02592 0.78580 D17 1.65438 0.00001 0.03154 -0.01053 0.02101 1.67540 D18 -0.48160 -0.00003 0.02311 -0.00265 0.02044 -0.46115 D19 -2.52026 -0.00000 0.02808 -0.01018 0.01790 -2.50236 D20 -0.00429 -0.00006 -0.00485 -0.00404 -0.00887 -0.01317 D21 3.12632 -0.00002 0.00280 -0.00175 0.00105 3.12737 D22 -0.00245 0.00000 0.00558 0.00133 0.00689 0.00444 D23 -3.13284 -0.00004 -0.00223 -0.00102 -0.00324 -3.13608 D24 0.00845 0.00005 -0.00384 0.00215 -0.00168 0.00677 D25 3.13015 0.00003 -0.00559 0.01283 0.00719 3.13734 D26 -0.00324 -0.00006 -0.00754 0.00504 -0.00251 -0.00575 D27 -3.14050 -0.00005 -0.02771 0.02418 -0.00352 3.13916 D28 0.00829 0.00000 0.00329 -0.00220 0.00108 0.00937 D29 3.14066 0.00004 0.00923 -0.00394 0.00526 -3.13726 D30 1.21735 0.00004 0.02689 0.00596 0.03285 1.25020 D31 -2.95254 -0.00002 0.02867 0.00307 0.03175 -2.92079 D32 -0.83346 -0.00008 0.02346 0.00733 0.03082 -0.80264 D33 -2.96108 0.00010 0.03514 -0.00211 0.03302 -2.92806 D34 -0.84778 0.00003 0.03693 -0.00499 0.03192 -0.81586 D35 1.27129 -0.00002 0.03172 -0.00073 0.03100 1.30229 D36 -0.88106 0.00007 0.02712 0.00753 0.03463 -0.84643 D37 1.23224 0.00000 0.02890 0.00464 0.03352 1.26577 D38 -2.93187 -0.00005 0.02369 0.00890 0.03260 -2.89927 D39 -0.99310 -0.00000 0.00481 0.00352 0.00834 -0.98477 D40 1.14698 -0.00003 0.01153 -0.00608 0.00545 1.15243 D41 -3.07919 -0.00000 0.00781 0.00003 0.00783 -3.07136 D42 -3.10102 0.00012 0.00434 0.00410 0.00844 -3.09258 D43 -0.96094 0.00009 0.01106 -0.00550 0.00555 -0.95539 D44 1.09608 0.00012 0.00734 0.00060 0.00794 1.10401 D45 1.06413 -0.00007 0.00447 0.00120 0.00568 1.06981 D46 -3.07897 -0.00010 0.01118 -0.00840 0.00279 -3.07617 D47 -1.02196 -0.00007 0.00747 -0.00229 0.00518 -1.01678 D48 0.01752 -0.00010 -0.00231 0.00457 0.00226 0.01978 D49 -3.09752 -0.00013 -0.00915 0.00735 -0.00179 -3.09930 D50 2.10163 -0.00014 0.00203 0.00205 0.00407 2.10570 D51 -1.01340 -0.00017 -0.00480 0.00483 0.00002 -1.01339 D52 -2.07814 0.00004 -0.00451 0.01031 0.00580 -2.07234 D53 1.09001 0.00001 -0.01134 0.01310 0.00175 1.09176 D54 1.02209 -0.00005 0.01651 -0.01234 0.00417 1.02626 D55 3.11913 -0.00004 0.01681 -0.01229 0.00453 3.12366 D56 -1.06916 -0.00004 0.01002 -0.00543 0.00460 -1.06456 D57 -1.11937 0.00004 0.01065 -0.00461 0.00604 -1.11333 D58 0.97768 0.00004 0.01095 -0.00456 0.00640 0.98407 D59 3.07257 0.00005 0.00417 0.00230 0.00647 3.07904 D60 3.09276 -0.00002 0.01179 -0.00732 0.00446 3.09722 D61 -1.09338 -0.00002 0.01209 -0.00727 0.00482 -1.08856 D62 1.00151 -0.00001 0.00530 -0.00041 0.00489 1.00640 D63 2.28102 0.00002 -0.00981 0.01576 0.00594 2.28696 D64 -0.86527 0.00000 0.01207 -0.00502 0.00704 -0.85824 D65 -1.85252 0.00001 -0.00709 0.01168 0.00461 -1.84792 D66 1.28437 -0.00000 0.01479 -0.00910 0.00570 1.29007 D67 0.22915 0.00002 -0.00633 0.01133 0.00500 0.23415 D68 -2.91714 0.00000 0.01556 -0.00945 0.00609 -2.91105 D69 -0.00951 0.00006 0.00249 -0.00164 0.00083 -0.00867 D70 -3.14118 0.00002 -0.00391 0.00025 -0.00368 3.13833 D71 3.11464 0.00002 0.00079 0.00090 0.00168 3.11632 D72 -0.01703 -0.00002 -0.00560 0.00278 -0.00283 -0.01986 D73 3.00381 -0.00003 -0.01278 0.01009 -0.00269 3.00112 D74 -0.13901 -0.00001 -0.00723 0.00691 -0.00031 -0.13932 D75 -0.14821 0.00002 -0.00606 0.00812 0.00205 -0.14616 D76 2.99215 0.00003 -0.00051 0.00494 0.00443 2.99658 D77 3.13510 0.00003 0.00672 -0.00221 0.00452 3.13962 D78 -0.01729 0.00000 0.00772 -0.00440 0.00333 -0.01397 D79 -0.00529 0.00002 0.00125 0.00093 0.00218 -0.00311 D80 3.12551 -0.00001 0.00225 -0.00126 0.00098 3.12649 D81 -3.13651 -0.00003 -0.00812 0.00353 -0.00458 -3.14109 D82 -0.00128 -0.00002 -0.00576 0.00214 -0.00361 -0.00490 D83 0.00389 -0.00002 -0.00270 0.00043 -0.00226 0.00163 D84 3.13911 -0.00001 -0.00033 -0.00096 -0.00130 3.13782 D85 0.00322 -0.00002 0.00085 -0.00147 -0.00062 0.00260 D86 3.13953 -0.00001 -0.00011 -0.00138 -0.00149 3.13804 D87 -3.12771 0.00001 -0.00016 0.00072 0.00056 -3.12715 D88 0.00861 0.00001 -0.00112 0.00081 -0.00031 0.00830 D89 3.14021 0.00003 -0.00124 0.00026 -0.00097 3.13923 D90 0.00032 0.00002 -0.00155 0.00066 -0.00089 -0.00056 D91 0.00386 0.00002 -0.00026 0.00015 -0.00010 0.00375 D92 -3.13602 0.00001 -0.00057 0.00055 -0.00002 -3.13604 D93 -3.14158 -0.00003 -0.00019 0.00108 0.00088 -3.14069 D94 0.00192 -0.00002 0.00034 -0.00002 0.00032 0.00224 D95 -0.00170 -0.00002 0.00013 0.00068 0.00080 -0.00089 D96 -3.14138 -0.00001 0.00066 -0.00043 0.00024 -3.14115 D97 -0.00045 0.00002 0.00202 -0.00122 0.00080 0.00034 D98 -3.13563 0.00001 -0.00036 0.00019 -0.00018 -3.13581 D99 3.13922 0.00001 0.00148 -0.00012 0.00136 3.14059 D100 0.00404 0.00000 -0.00090 0.00130 0.00039 0.00444 D101 -3.12213 -0.00001 -0.00126 -0.00374 -0.00498 -3.12712 D102 0.01575 -0.00006 0.00175 -0.00859 -0.00682 0.00892 D103 -0.00573 0.00002 0.00520 -0.00637 -0.00116 -0.00688 D104 3.13215 -0.00003 0.00821 -0.01121 -0.00299 3.12916 D105 0.01074 -0.00015 0.00043 -0.00848 -0.00803 0.00270 D106 3.12021 0.00005 -0.00137 0.01049 0.00912 3.12933 D107 -3.10521 -0.00017 -0.00622 -0.00574 -0.01193 -3.11714 D108 0.00427 0.00002 -0.00802 0.01323 0.00522 0.00948 D109 -3.13873 -0.00007 -0.00345 -0.00046 -0.00392 3.14054 D110 0.00230 -0.00004 0.00013 -0.00345 -0.00331 -0.00101 D111 0.00660 -0.00002 -0.00649 0.00442 -0.00207 0.00454 D112 -3.13556 0.00001 -0.00291 0.00143 -0.00146 -3.13702 D113 -3.13923 0.00005 0.00049 0.00392 0.00441 -3.13482 D114 -0.00314 0.00006 0.00221 0.00152 0.00373 0.00059 D115 0.00293 0.00002 -0.00310 0.00691 0.00380 0.00673 D116 3.13902 0.00003 -0.00138 0.00451 0.00312 -3.14105 D117 -0.00442 0.00002 0.00052 -0.00034 0.00017 -0.00425 D118 3.13052 0.00005 0.00124 0.00095 0.00219 3.13271 D119 -3.14045 0.00001 -0.00122 0.00209 0.00086 -3.13958 D120 -0.00550 0.00004 -0.00050 0.00338 0.00288 -0.00262 D121 3.11072 0.00016 0.00331 0.00883 0.01217 3.12289 D122 0.00085 -0.00004 0.00520 -0.00996 -0.00477 -0.00392 D123 -0.02437 0.00013 0.00261 0.00757 0.01020 -0.01417 D124 -3.13424 -0.00007 0.00449 -0.01122 -0.00674 -3.14098 Item Value Threshold Converged? Maximum Force 0.000511 0.000002 NO RMS Force 0.000084 0.000001 NO Maximum Displacement 0.191415 0.000006 NO RMS Displacement 0.026048 0.000004 NO Predicted change in Energy=-2.271391D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.893051 8.111614 6.726849 2 9 0 -1.781298 10.952974 3.015679 3 9 0 2.389466 9.337018 -0.060450 4 8 0 1.188767 8.302719 4.460305 5 7 0 1.095062 11.285273 4.949668 6 7 0 2.399678 11.050241 5.247569 7 7 0 2.174757 12.993352 4.084263 8 7 0 -0.465300 7.301920 6.527432 9 7 0 3.528544 3.981019 12.121256 10 6 0 2.993630 12.109248 4.713187 11 6 0 0.988361 12.434851 4.251369 12 6 0 0.066363 10.310013 5.231298 13 6 0 0.067396 9.125293 4.229571 14 6 0 -1.252317 8.306281 4.407665 15 6 0 -1.271887 7.084922 3.490831 16 6 0 -1.412579 7.880426 5.836913 17 6 0 -2.163489 7.382157 8.093656 18 6 0 -0.867588 7.015569 7.815020 19 6 0 2.785922 4.497633 11.381137 20 6 0 0.065667 6.369848 8.738773 21 6 0 -0.247231 6.214517 10.098355 22 6 0 0.637867 5.601091 10.967174 23 6 0 1.870463 5.126920 10.490961 24 6 0 2.195420 5.278552 9.134748 25 6 0 1.300444 5.892791 8.274243 26 6 0 0.182543 9.634046 2.803486 27 6 0 1.249452 9.242965 1.992930 28 6 0 1.347991 9.730785 0.699102 29 6 0 0.418537 10.605822 0.158505 30 6 0 -0.645919 11.008940 0.958189 31 6 0 -0.740694 10.522203 2.251568 32 1 0 4.064165 12.245501 4.783790 33 1 0 0.037340 12.815672 3.903922 34 1 0 1.027966 7.856660 5.311567 35 1 0 -2.088817 8.963396 4.149108 36 1 0 -2.722679 7.251826 9.008904 37 1 0 -1.190007 6.587372 10.486173 38 1 0 0.387449 5.489177 12.016562 39 1 0 3.147258 4.912274 8.765396 40 1 0 1.549918 6.004951 7.224669 41 1 0 1.998035 8.564024 2.381071 42 1 0 0.530510 10.964524 -0.857999 43 1 0 -1.399026 11.697745 0.593090 44 1 0 -0.893015 10.829974 5.213437 45 1 0 0.232281 9.923070 6.239580 46 1 0 -0.417887 6.437575 3.702749 47 1 0 -2.188471 6.508200 3.634077 48 1 0 -1.219357 7.390065 2.442613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.804384 0.000000 3 F 8.687579 5.428550 0.000000 4 O 4.672792 4.234629 4.790478 0.000000 5 N 5.397734 3.481980 5.529236 3.023886 0.000000 6 N 6.231916 4.740396 5.577661 3.104025 1.358679 7 N 7.516469 4.577705 5.531141 4.807872 2.198227 8 N 2.566973 5.233971 7.462674 2.830291 4.559733 9 N 9.348707 12.637804 13.355829 9.101748 10.521674 10 C 7.395196 5.197926 5.553187 4.220326 2.083127 11 C 6.315357 3.375485 5.491033 4.142262 1.349272 12 C 3.978412 2.955709 5.860557 2.425582 1.445223 13 C 4.003522 2.869080 4.882736 1.409730 2.498030 14 C 2.847546 3.036846 5.855686 2.441654 3.831233 15 C 3.762192 3.930280 5.575755 2.911653 5.037222 16 C 1.742766 4.187585 7.166317 2.973277 4.320700 17 C 1.712463 6.219538 9.541505 5.028548 5.978054 18 C 2.547142 6.274687 8.832925 4.139984 5.503872 19 C 8.183764 11.511378 12.429270 8.057761 9.502361 20 C 3.979397 7.561093 9.572381 4.827280 6.291135 21 C 4.686832 8.658558 10.950046 6.181447 7.350054 22 C 6.062216 9.885407 11.774283 7.066939 8.290316 23 C 6.765206 10.156678 11.372183 6.849760 8.320606 24 C 6.302123 9.244260 10.052883 5.657681 7.403133 25 C 4.990291 7.921810 9.083819 4.512909 6.338284 26 C 5.212471 2.375135 3.627790 2.351589 2.857506 27 C 6.391422 3.627064 2.350500 2.641152 3.596825 28 C 7.545985 4.080776 1.347828 4.026335 4.532959 29 C 7.767292 3.622600 2.354223 4.939941 4.886162 30 C 6.835315 2.350635 3.611995 4.791087 4.363402 31 C 5.520119 1.360987 4.067922 3.677968 3.351421 32 H 8.322701 6.242297 5.893263 4.890613 3.124920 33 H 6.219668 2.750648 5.774927 4.690639 2.134123 34 H 4.176410 4.769720 5.736175 0.974409 3.448313 35 H 2.831444 2.310335 6.157515 3.357960 4.021081 36 H 2.444593 7.106577 10.617685 6.090446 6.879044 37 H 4.399567 8.672738 11.471897 6.701646 7.612142 38 H 6.754252 10.750462 12.832310 8.102787 9.167139 39 H 7.132797 9.687103 9.901927 5.819331 7.706257 40 H 4.942249 7.300378 8.054841 3.612737 5.767523 41 H 6.558443 4.515879 2.590707 2.246421 3.849447 42 H 8.797146 4.511094 2.596262 5.983549 5.843851 43 H 7.260541 2.563153 4.511410 5.760055 5.036902 44 H 3.698654 2.373671 6.388856 3.359768 2.056531 45 H 3.645065 3.938114 6.684855 2.589638 2.064912 46 H 4.251356 4.766527 5.518122 2.575653 5.229149 47 H 3.554239 4.506021 6.527576 3.912631 5.944140 48 H 4.655810 3.652192 4.804119 3.271556 5.178273 6 7 8 9 10 6 N 0.000000 7 N 2.275863 0.000000 8 N 4.888359 6.732858 0.000000 9 N 9.924505 12.151055 7.633481 0.000000 10 C 1.326589 1.359316 6.194036 11.010618 0.000000 11 C 2.213906 1.321887 5.800049 11.826027 2.083362 12 C 2.447971 3.600184 3.318320 9.975689 3.474849 13 C 3.190813 4.407263 2.981379 10.036024 4.207222 14 C 4.644548 5.815330 2.474176 10.053059 5.708237 15 C 5.682453 6.865935 3.149384 10.351936 6.703182 16 C 4.992830 6.487124 1.307219 8.894550 6.209699 17 C 6.509804 8.147461 2.311567 7.758127 7.769738 18 C 5.791840 7.675175 1.379027 6.861350 7.104642 19 C 8.983680 11.215844 6.480195 1.168825 10.121334 20 C 6.288258 8.365616 2.457787 5.398074 7.597304 21 C 7.343056 9.380188 3.739183 4.830850 8.616906 22 C 8.093892 10.216752 4.880687 3.508924 9.328348 23 C 7.928364 10.149834 5.088809 2.592331 9.132200 24 C 6.961628 9.220953 4.239286 3.518528 8.175925 25 C 6.080161 8.290858 2.855669 4.839298 7.361544 26 C 3.590939 4.110261 4.441428 11.400582 4.204259 27 C 3.896400 4.392637 5.222043 11.638956 4.319436 28 C 4.851347 4.773595 6.569386 12.972286 4.947535 29 C 5.479142 4.918962 7.229119 14.023821 5.443944 30 C 5.260813 4.654723 6.692614 13.835890 5.343875 31 C 4.372275 4.238538 5.359951 12.586668 4.745889 32 H 2.101012 2.149066 6.927866 11.064671 1.081478 33 H 3.240799 2.152358 6.126737 12.560421 3.145408 34 H 3.476298 5.404351 2.003973 8.224679 4.722965 35 H 5.070318 5.867096 3.324566 10.951437 6.003819 36 H 7.403657 9.011220 3.354992 7.711206 8.644300 37 H 7.761830 9.661401 4.087470 5.633053 9.017832 38 H 8.988535 11.064741 5.843267 3.485969 10.195921 39 H 7.113973 9.389494 4.875394 3.503485 8.260777 40 H 5.485067 7.687023 2.495870 5.655778 6.756795 41 H 3.815678 4.748794 4.985301 10.872791 4.358738 42 H 6.385852 5.589781 8.303667 15.040565 6.198022 43 H 6.042648 5.161280 7.443893 14.721665 6.036552 44 H 3.300229 3.920008 3.789022 10.685332 4.122232 45 H 2.636705 4.224363 2.727619 8.987070 3.838528 46 H 5.621550 7.060140 2.954348 9.616664 6.695320 47 H 6.654668 7.829280 3.459887 10.540546 7.706516 48 H 5.861918 6.753655 4.154771 11.306648 6.721269 11 12 13 14 15 11 C 0.000000 12 C 2.515010 0.000000 13 C 3.435379 1.551457 0.000000 14 C 4.700017 2.536184 1.563375 0.000000 15 C 5.857378 3.901455 2.550006 1.527314 0.000000 16 C 5.387137 2.908080 2.514670 1.499928 2.481275 17 C 7.087104 4.662368 4.790253 3.907783 4.697798 18 C 6.746315 4.289667 4.263869 3.663880 4.343602 19 C 10.819623 8.888210 8.941506 8.913051 9.242121 20 C 7.600817 5.275157 5.284448 4.923957 5.462718 21 C 8.625919 6.368647 6.558524 6.145699 6.742915 22 C 9.587761 7.443174 7.625007 7.342888 7.857775 23 C 9.649687 7.601531 7.644805 7.540993 7.918962 24 C 8.747399 6.714566 6.586855 6.587817 6.865784 25 C 7.686316 5.504027 5.322485 5.224169 5.560494 26 C 3.254262 2.522836 1.518489 2.528868 3.014273 27 C 3.918782 3.609060 2.532521 3.600996 3.641155 28 C 4.478830 4.745406 3.804045 4.748079 4.653827 29 C 4.519025 5.093600 4.346129 5.112241 5.134069 30 C 3.943238 4.388087 3.841729 4.423909 4.712115 31 C 3.262983 3.094375 2.552815 3.133819 3.692267 32 H 3.127283 4.464168 5.100688 6.627511 7.535036 33 H 1.081751 2.835683 3.704842 4.717158 5.892896 34 H 4.699513 2.636297 1.924276 2.493770 3.033147 35 H 4.640095 2.762121 2.163779 1.094708 2.151598 36 H 7.954225 5.603710 5.842638 4.944212 5.708046 37 H 8.821058 6.561267 6.867836 6.317181 7.013492 38 H 10.435598 8.329668 8.600059 8.277694 8.831076 39 H 9.034735 7.149639 6.914390 7.061541 7.215974 40 H 7.106298 4.970716 4.572200 4.591747 4.803172 41 H 4.415966 3.860521 2.731179 3.839049 3.756554 42 H 5.336397 6.141934 5.429605 6.162138 6.100186 43 H 4.430118 5.058275 4.689552 5.106324 5.448964 44 H 2.653446 1.091368 2.190050 2.673461 4.139606 45 H 3.291456 1.092651 2.168818 2.859012 4.227674 46 H 6.184322 4.191269 2.781523 2.164542 1.092375 47 H 6.752666 4.699912 3.506098 2.169774 1.092362 48 H 5.796161 4.237445 2.803564 2.168402 1.092992 16 17 18 19 20 16 C 0.000000 17 C 2.430026 0.000000 18 C 2.226634 1.375276 0.000000 19 C 7.733635 6.604898 5.692568 0.000000 20 C 3.589965 2.531814 1.463297 4.229310 0.000000 21 C 4.721565 3.009028 2.498028 3.713925 1.403743 22 C 5.976560 4.390547 3.768716 2.450127 2.425731 23 C 6.326162 5.206336 4.269025 1.423545 2.805766 24 C 5.537429 4.950668 3.760442 2.450468 2.425608 25 C 4.153524 3.774872 2.484326 3.715630 1.402871 26 C 3.849841 6.209732 5.751059 10.331332 6.774680 27 C 4.870228 7.233922 6.583303 10.630962 7.427149 28 C 6.118961 8.516218 7.932054 11.981628 8.807756 29 C 6.559351 8.945697 8.553727 12.994689 9.575437 30 C 5.846137 8.146868 7.938027 12.759800 9.086529 31 C 4.503900 6.783378 6.577582 11.492672 7.744424 32 H 7.082208 8.566855 7.801457 10.256138 8.133460 33 H 5.495031 7.205595 7.053849 11.517518 8.057620 34 H 2.496560 4.260347 3.250821 7.156337 3.857768 35 H 2.116320 4.250335 4.327163 9.798386 5.695026 36 H 3.488986 1.080443 2.218679 6.599830 2.936959 37 H 4.830853 2.702497 2.724401 4.579954 2.162738 38 H 6.866312 5.047757 4.643054 2.672003 3.409256 39 H 6.178839 5.895388 4.630988 2.672937 3.409023 40 H 3.770896 4.054778 2.685926 4.590855 2.151433 41 H 4.903308 7.165802 6.335401 9.907446 6.997773 42 H 7.622933 10.011149 9.631728 14.025121 10.650125 43 H 6.486123 8.687186 8.623310 13.628550 9.842966 44 H 3.059167 4.668748 4.617204 9.574636 5.765396 45 H 2.653318 3.953928 3.485009 7.898864 4.347311 46 H 2.761501 4.818654 4.176970 8.543150 5.059639 47 H 2.708783 4.544477 4.413892 9.423583 5.581954 48 H 3.434976 5.729375 5.396920 10.213013 6.506441 21 22 23 24 25 21 C 0.000000 22 C 1.383668 0.000000 23 C 2.412807 1.403892 0.000000 24 C 2.787671 2.426477 1.402819 0.000000 25 C 2.413750 2.788544 2.413570 1.385186 0.000000 26 C 8.068023 9.116900 9.069759 7.943984 6.721300 27 C 8.781199 9.704346 9.462769 8.222955 7.119069 28 C 10.161438 11.090174 10.832777 9.576045 8.492068 29 C 10.887030 11.913134 11.784994 10.588203 9.426326 30 C 10.328992 11.448699 11.480595 10.381072 9.137174 31 C 8.965028 10.103443 10.188956 9.137549 7.865768 32 H 9.121705 9.701646 9.383939 8.423860 7.757470 33 H 9.056888 10.114363 10.289136 9.424809 8.283804 34 H 5.218822 6.101284 5.915015 4.756711 3.564895 35 H 6.807445 8.076257 8.403187 7.535872 6.158932 36 H 2.896680 4.225283 5.273393 5.300693 4.309550 37 H 1.085472 2.131956 3.391080 3.873044 3.402561 38 H 2.146732 1.084643 2.158246 3.408515 3.873167 39 H 3.872360 3.408715 2.157279 1.084701 2.147875 40 H 3.395840 3.873150 3.397404 2.143066 1.084630 41 H 8.373641 9.184236 8.809101 7.513018 6.507810 42 H 11.967002 12.985094 12.832458 11.617108 10.474403 43 H 11.033698 12.204087 12.322060 11.273243 9.999237 44 H 6.751437 7.924034 8.247054 7.465480 6.209313 45 H 5.373401 6.418267 6.615205 5.814418 4.639393 46 H 6.401769 7.388247 7.282457 6.138348 4.914062 47 H 6.755853 7.911091 8.087011 7.140582 5.838013 48 H 7.806236 8.906057 8.913177 7.804093 6.526801 26 27 28 29 30 26 C 0.000000 27 C 1.395793 0.000000 28 C 2.407501 1.386243 0.000000 29 C 2.827713 2.431649 1.386297 0.000000 30 C 2.445772 2.789585 2.382537 1.391066 0.000000 31 C 1.394920 2.379921 2.720129 2.394101 1.385180 32 H 5.080186 4.972597 5.512357 6.113298 6.192673 33 H 3.369687 4.229107 4.637372 4.365421 3.522566 34 H 3.188152 3.603366 4.988947 5.872251 5.629445 35 H 2.723885 3.983881 4.929816 4.990921 4.055634 36 H 7.254137 8.304598 9.579583 9.972266 9.123752 37 H 8.377935 9.227042 10.588165 11.198038 10.518021 38 H 10.104589 10.738118 12.124306 12.914896 12.402550 39 H 8.162661 8.259712 9.566635 10.674314 10.607073 40 H 5.881063 6.160040 7.517023 8.507567 8.314467 41 H 2.149277 1.082585 2.147768 3.406399 3.872040 42 H 3.911230 3.407116 2.148244 1.083737 2.164370 43 H 3.412633 3.872975 3.380278 2.164416 1.083938 44 H 2.897401 4.180960 5.158444 5.227116 4.266171 45 H 3.448587 4.419413 5.654970 6.122117 5.462915 46 H 3.374406 3.684252 4.794315 5.534939 5.336852 47 H 4.010299 4.689522 5.612993 5.972151 5.458617 48 H 2.670394 3.119371 3.887168 4.270941 3.953302 31 32 33 34 35 31 C 0.000000 32 H 5.698121 0.000000 33 H 2.931828 4.161079 0.000000 34 H 4.426835 5.362740 5.249248 0.000000 35 H 2.801423 7.002444 4.406891 3.505783 0.000000 36 H 7.764355 9.426008 8.039585 5.301270 5.191230 37 H 9.137477 9.598849 9.144623 5.771225 6.827279 38 H 11.043513 10.558369 10.936866 7.139482 8.949801 39 H 9.434905 8.394648 9.786175 5.008966 8.070823 40 H 7.098182 7.157079 7.726653 2.713156 5.608196 41 H 3.369254 4.857492 4.923405 3.166891 4.470773 42 H 3.388365 6.779189 5.132822 6.926025 5.994707 43 H 2.136785 6.907131 3.778163 6.550439 4.538474 44 H 2.981710 5.173194 2.554092 3.541242 2.459035 45 H 4.148480 4.711300 3.722962 2.400911 3.267804 46 H 4.346759 7.415487 6.397486 2.587003 3.061212 47 H 4.485488 8.563523 6.694121 3.870114 2.510613 48 H 3.174256 7.547978 5.757771 3.674108 2.478600 36 37 38 39 40 36 H 0.000000 37 H 2.230001 0.000000 38 H 4.671813 2.456927 0.000000 39 H 6.323682 4.957710 4.303423 0.000000 40 H 4.795130 4.299280 4.957782 2.473718 0.000000 41 H 8.242279 8.931037 10.241648 7.444165 5.496371 42 H 11.032821 12.280467 13.991219 11.665626 9.537613 43 H 9.609588 11.136996 13.123778 11.554129 9.223991 44 H 5.527783 6.774188 8.743353 7.997462 5.770080 45 H 4.851442 5.584204 7.284024 6.323362 4.249496 46 H 5.842118 6.828868 8.406397 6.377083 4.057504 47 H 5.452259 6.924913 8.828354 7.572808 5.207798 48 H 6.737601 8.083566 9.892205 8.073683 5.696971 41 42 43 44 45 41 H 0.000000 42 H 4.290409 0.000000 43 H 4.955513 2.523169 0.000000 44 H 4.638426 6.237536 4.728285 0.000000 45 H 4.455669 7.179777 6.139502 1.772494 0.000000 46 H 3.479266 6.495625 6.188862 4.669164 4.359691 47 H 4.829416 6.886975 6.066482 4.780201 4.930520 48 H 3.425431 5.170380 4.691388 4.429102 4.789606 46 47 48 46 H 0.000000 47 H 1.773322 0.000000 48 H 1.771309 1.771003 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2426764 0.0696695 0.0645898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.1718371134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.019341 -0.004940 0.006563 Rot= 1.000000 0.000251 0.000382 -0.000356 Ang= 0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3586 3337. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2803. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2899 910. Error on total polarization charges = 0.00824 SCF Done: E(RM06L) = -1795.28500550 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000156559 0.000140963 -0.000141502 2 9 0.000197488 0.000414588 0.000480515 3 9 -0.000404995 0.000086744 0.000199901 4 8 -0.000292880 -0.000317417 0.000804684 5 7 0.000524904 -0.000284655 -0.000378976 6 7 0.000184709 -0.000110209 0.001412459 7 7 0.000482130 0.000969506 0.000317068 8 7 -0.000425898 0.000099234 0.000180961 9 7 0.000645530 -0.000257979 0.000064103 10 6 -0.000652314 -0.000637276 -0.000982887 11 6 -0.000360727 0.000258521 -0.000685985 12 6 0.000817564 -0.000378149 0.000183430 13 6 0.000235108 -0.000330550 -0.000189297 14 6 -0.000253697 -0.000132928 0.000244462 15 6 -0.000073103 -0.000125965 -0.000392956 16 6 0.000244601 0.000172152 0.000218603 17 6 0.000057211 -0.000015644 -0.000029711 18 6 -0.000023219 0.000012317 -0.000094551 19 6 -0.000676312 0.000054394 0.000580059 20 6 -0.000099174 0.000025431 0.000020949 21 6 0.000117987 -0.000147563 0.000361775 22 6 -0.000424098 0.000210941 0.000057907 23 6 0.000401810 -0.000014797 -0.000622758 24 6 -0.000235475 0.000175136 -0.000300248 25 6 0.000553178 -0.000220300 -0.000072279 26 6 0.000100847 0.000101191 -0.000350375 27 6 -0.000071343 0.000180991 0.000395379 28 6 0.000677832 -0.000232325 -0.000520327 29 6 -0.000273595 0.000404881 0.000114486 30 6 0.000100174 -0.000000095 0.000047386 31 6 -0.000196650 -0.000686889 -0.000817738 32 1 -0.000108829 -0.000035310 0.000102953 33 1 -0.000101242 0.000141316 0.000166821 34 1 0.000368100 0.000292918 -0.000512469 35 1 0.000012206 -0.000134098 0.000127787 36 1 0.000012197 -0.000029849 -0.000015411 37 1 -0.000017243 0.000025976 0.000084341 38 1 -0.000028563 -0.000017352 0.000053945 39 1 0.000069660 -0.000030788 -0.000046479 40 1 0.000014601 -0.000003004 0.000063507 41 1 -0.000084533 0.000020484 0.000002780 42 1 0.000016760 -0.000010228 0.000006383 43 1 -0.000048748 0.000033676 -0.000005091 44 1 -0.000490929 0.000405824 -0.000100764 45 1 -0.000321594 0.000031065 0.000079634 46 1 0.000030639 0.000002611 0.000017274 47 1 0.000008834 -0.000015013 -0.000034909 48 1 -0.000052351 -0.000092475 -0.000094842 ------------------------------------------------------------------- Cartesian Forces: Max 0.001412459 RMS 0.000334334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000892725 RMS 0.000204400 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 13 14 16 17 18 19 20 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 DE= 4.84D-05 DEPred=-2.27D-05 R=-2.13D+00 Trust test=-2.13D+00 RLast= 1.26D-01 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 ITU= -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00001 0.00102 0.00262 0.00460 0.00580 Eigenvalues --- 0.00603 0.00845 0.00999 0.01215 0.01429 Eigenvalues --- 0.01613 0.01808 0.01890 0.01913 0.02044 Eigenvalues --- 0.02059 0.02118 0.02127 0.02133 0.02169 Eigenvalues --- 0.02173 0.02181 0.02202 0.02210 0.02222 Eigenvalues --- 0.02231 0.02238 0.02246 0.02258 0.02355 Eigenvalues --- 0.02469 0.02628 0.03028 0.04126 0.04408 Eigenvalues --- 0.04494 0.04649 0.04934 0.05000 0.05408 Eigenvalues --- 0.05563 0.05595 0.05699 0.05876 0.06213 Eigenvalues --- 0.07276 0.07653 0.08894 0.09195 0.12016 Eigenvalues --- 0.12683 0.14294 0.15220 0.15723 0.15939 Eigenvalues --- 0.15973 0.15988 0.15997 0.16000 0.16006 Eigenvalues --- 0.16010 0.16058 0.16109 0.16354 0.17092 Eigenvalues --- 0.18222 0.18747 0.18965 0.19997 0.21200 Eigenvalues --- 0.22081 0.22346 0.22603 0.23127 0.23245 Eigenvalues --- 0.23415 0.24202 0.24405 0.24853 0.24992 Eigenvalues --- 0.25010 0.25294 0.25422 0.25762 0.25918 Eigenvalues --- 0.27535 0.29418 0.29569 0.30277 0.30527 Eigenvalues --- 0.31355 0.32748 0.33271 0.34313 0.34400 Eigenvalues --- 0.34502 0.34524 0.34588 0.35176 0.35281 Eigenvalues --- 0.35321 0.35398 0.35467 0.35479 0.35511 Eigenvalues --- 0.35750 0.35907 0.36023 0.36371 0.36970 Eigenvalues --- 0.37248 0.38109 0.38767 0.40978 0.41535 Eigenvalues --- 0.42261 0.42941 0.43883 0.44735 0.45258 Eigenvalues --- 0.45570 0.46670 0.46907 0.47013 0.47376 Eigenvalues --- 0.48086 0.48654 0.48924 0.49552 0.50931 Eigenvalues --- 0.51567 0.52597 0.52927 0.55269 0.56386 Eigenvalues --- 0.61558 0.63175 1.27048 Eigenvalue 1 is 5.54D-06 Eigenvector: D66 D65 D64 D63 D68 1 -0.27897 -0.27559 -0.27248 -0.26910 -0.25453 D67 D15 D16 D7 D62 1 -0.25115 -0.19748 -0.19741 0.18437 -0.18227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.53687753D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 6 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31382 0.07944 0.24364 0.12042 0.00000 En-DIIS coefs: 0.00000 0.07835 0.00000 0.16433 Iteration 1 RMS(Cart)= 0.07934154 RMS(Int)= 0.00134258 Iteration 2 RMS(Cart)= 0.00306047 RMS(Int)= 0.00002974 Iteration 3 RMS(Cart)= 0.00000521 RMS(Int)= 0.00002966 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29335 0.00003 0.00086 -0.00052 0.00034 3.29369 R2 3.23609 0.00024 0.00033 -0.00056 -0.00023 3.23585 R3 2.57189 0.00025 0.00001 0.00159 0.00160 2.57349 R4 2.54703 -0.00045 -0.00073 -0.00249 -0.00322 2.54381 R5 2.66400 0.00012 0.00004 -0.00236 -0.00231 2.66169 R6 1.84137 -0.00064 -0.00117 -0.00237 -0.00354 1.83782 R7 2.56753 -0.00012 -0.00007 -0.00161 -0.00165 2.56588 R8 2.54976 0.00080 0.00112 0.00374 0.00490 2.55466 R9 2.73108 0.00019 0.00049 0.00043 0.00092 2.73200 R10 2.50689 0.00007 0.00003 0.00083 0.00084 2.50773 R11 2.56873 0.00020 0.00013 -0.00010 -0.00000 2.56873 R12 2.49800 0.00030 0.00030 0.00119 0.00149 2.49950 R13 2.47029 -0.00009 -0.00058 0.00025 -0.00032 2.46996 R14 2.60598 -0.00009 -0.00016 -0.00031 -0.00047 2.60552 R15 2.20876 0.00056 0.00056 -0.00002 0.00054 2.20930 R16 2.04370 -0.00011 -0.00011 -0.00045 -0.00056 2.04313 R17 2.04421 0.00009 0.00029 0.00046 0.00075 2.04496 R18 2.93183 0.00035 -0.00053 -0.00289 -0.00342 2.92841 R19 2.06239 0.00063 0.00094 0.00153 0.00247 2.06486 R20 2.06481 0.00001 0.00012 0.00085 0.00096 2.06577 R21 2.95435 0.00045 0.00141 0.00666 0.00807 2.96242 R22 2.86953 0.00053 0.00091 0.00444 0.00535 2.87488 R23 2.88620 0.00049 0.00106 -0.00106 -0.00000 2.88620 R24 2.83445 0.00030 -0.00027 -0.00207 -0.00234 2.83212 R25 2.06870 -0.00012 -0.00007 -0.00032 -0.00039 2.06831 R26 2.06429 0.00003 -0.00018 0.00008 -0.00010 2.06419 R27 2.06426 -0.00000 0.00020 -0.00023 -0.00003 2.06424 R28 2.06546 0.00006 0.00014 -0.00010 0.00004 2.06550 R29 2.59890 0.00005 0.00034 0.00056 0.00090 2.59980 R30 2.04174 -0.00002 -0.00000 0.00045 0.00045 2.04219 R31 2.76523 0.00044 0.00050 0.00004 0.00054 2.76577 R32 2.69011 0.00047 0.00096 0.00120 0.00217 2.69228 R33 2.65269 0.00036 0.00075 0.00064 0.00138 2.65407 R34 2.65104 0.00048 0.00068 0.00118 0.00186 2.65290 R35 2.61475 -0.00016 -0.00016 -0.00136 -0.00152 2.61323 R36 2.05125 0.00006 0.00012 0.00037 0.00050 2.05174 R37 2.65297 0.00040 0.00053 0.00118 0.00171 2.65468 R38 2.04968 0.00006 0.00013 0.00041 0.00053 2.05021 R39 2.65094 0.00022 0.00025 0.00114 0.00139 2.65233 R40 2.61762 -0.00019 -0.00020 -0.00138 -0.00158 2.61605 R41 2.04979 0.00009 0.00017 0.00050 0.00067 2.05046 R42 2.04965 -0.00006 -0.00000 -0.00010 -0.00010 2.04955 R43 2.63767 -0.00018 -0.00081 0.00165 0.00084 2.63850 R44 2.63602 -0.00004 0.00094 0.00035 0.00129 2.63731 R45 2.61962 0.00040 0.00075 0.00107 0.00181 2.62143 R46 2.04579 -0.00007 0.00018 -0.00138 -0.00120 2.04459 R47 2.61972 0.00034 0.00016 0.00147 0.00163 2.62135 R48 2.62873 -0.00017 -0.00005 -0.00092 -0.00097 2.62776 R49 2.04797 -0.00001 -0.00011 0.00020 0.00009 2.04806 R50 2.61761 -0.00015 -0.00054 0.00026 -0.00027 2.61734 R51 2.04835 0.00006 0.00014 -0.00004 0.00011 2.04845 A1 1.55995 -0.00005 -0.00028 0.00019 -0.00009 1.55986 A2 1.85337 0.00042 0.00143 0.00462 0.00604 1.85941 A3 1.91430 0.00032 0.00088 -0.00071 0.00001 1.91431 A4 2.12235 -0.00043 -0.00016 0.00015 -0.00030 2.12204 A5 2.23891 0.00013 -0.00079 0.00539 0.00432 2.24323 A6 1.77572 -0.00048 -0.00173 0.00013 -0.00155 1.77418 A7 1.77969 -0.00040 -0.00134 -0.00177 -0.00313 1.77656 A8 1.95380 0.00031 0.00052 -0.00240 -0.00188 1.95192 A9 2.02180 0.00074 0.00225 0.00193 0.00414 2.02594 A10 2.11469 -0.00045 -0.00117 -0.00121 -0.00239 2.11231 A11 2.14669 -0.00029 -0.00111 -0.00073 -0.00185 2.14484 A12 1.93309 -0.00017 -0.00011 0.00070 0.00067 1.93376 A13 2.13612 0.00008 -0.00071 -0.00261 -0.00333 2.13279 A14 2.21392 0.00009 0.00061 0.00193 0.00253 2.21644 A15 1.97035 0.00038 0.00100 -0.00086 0.00011 1.97046 A16 1.87655 -0.00013 0.00039 0.00843 0.00880 1.88536 A17 1.88674 -0.00009 -0.00143 -0.00495 -0.00638 1.88036 A18 1.93246 -0.00018 -0.00101 0.00528 0.00424 1.93670 A19 1.90212 0.00002 0.00315 -0.00760 -0.00447 1.89764 A20 1.89368 -0.00002 -0.00232 -0.00035 -0.00265 1.89104 A21 1.91816 0.00010 -0.00000 -0.00423 -0.00424 1.91392 A22 1.92533 -0.00006 -0.00106 -0.00019 -0.00126 1.92407 A23 1.86386 0.00015 -0.00074 0.00306 0.00232 1.86618 A24 1.90279 -0.00010 0.00100 0.00344 0.00445 1.90723 A25 1.92899 -0.00024 -0.00059 0.00503 0.00445 1.93345 A26 1.92465 0.00015 0.00135 -0.00720 -0.00586 1.91879 A27 1.94053 -0.00002 -0.00064 -0.00280 -0.00343 1.93709 A28 1.92568 -0.00008 0.00033 -0.00392 -0.00359 1.92209 A29 1.87934 0.00006 -0.00019 -0.00485 -0.00505 1.87429 A30 1.92154 0.00020 0.00256 0.00613 0.00869 1.93022 A31 1.90545 -0.00007 -0.00039 0.00054 0.00011 1.90556 A32 1.89003 -0.00009 -0.00178 0.00491 0.00310 1.89313 A33 1.92561 -0.00007 0.00044 0.00001 0.00045 1.92607 A34 1.93289 0.00003 -0.00046 0.00035 -0.00011 1.93278 A35 1.93032 0.00017 0.00041 -0.00061 -0.00020 1.93012 A36 1.89407 0.00000 0.00009 0.00024 0.00034 1.89441 A37 1.89012 -0.00004 0.00116 0.00170 0.00286 1.89298 A38 1.88966 -0.00010 -0.00165 -0.00169 -0.00334 1.88632 A39 1.98729 -0.00011 -0.00009 0.00136 0.00127 1.98856 A40 2.14086 -0.00005 -0.00237 0.00503 0.00267 2.14353 A41 2.15503 0.00016 0.00242 -0.00641 -0.00398 2.15105 A42 1.93187 0.00009 0.00019 -0.00136 -0.00117 1.93070 A43 2.10251 -0.00003 -0.00006 -0.00040 -0.00047 2.10204 A44 2.24869 -0.00006 -0.00017 0.00174 0.00157 2.25027 A45 1.99183 -0.00024 -0.00033 0.00221 0.00188 1.99370 A46 2.08863 0.00002 -0.00035 -0.00118 -0.00154 2.08709 A47 2.20271 0.00021 0.00066 -0.00106 -0.00040 2.20231 A48 2.11541 0.00011 0.00056 -0.00012 0.00044 2.11586 A49 2.09715 -0.00002 -0.00027 -0.00056 -0.00084 2.09631 A50 2.07063 -0.00008 -0.00029 0.00068 0.00038 2.07101 A51 2.11137 0.00002 -0.00004 -0.00009 -0.00013 2.11124 A52 2.09628 0.00005 0.00061 0.00029 0.00090 2.09718 A53 2.07548 -0.00008 -0.00055 -0.00019 -0.00075 2.07473 A54 2.09251 0.00002 0.00025 -0.00021 0.00004 2.09255 A55 2.10083 -0.00002 -0.00059 -0.00024 -0.00084 2.09999 A56 2.08983 0.00000 0.00035 0.00046 0.00081 2.09064 A57 2.09648 -0.00020 0.00074 0.00025 0.00099 2.09747 A58 2.09828 0.00021 -0.00053 -0.00026 -0.00079 2.09749 A59 2.08842 -0.00002 -0.00021 0.00002 -0.00020 2.08822 A60 2.09306 0.00004 0.00013 0.00036 0.00049 2.09355 A61 2.08975 -0.00000 0.00026 -0.00020 0.00006 2.08981 A62 2.10038 -0.00003 -0.00040 -0.00016 -0.00055 2.09982 A63 2.11038 0.00003 0.00017 -0.00076 -0.00060 2.10978 A64 2.08026 0.00001 0.00016 -0.00034 -0.00018 2.08008 A65 2.09253 -0.00004 -0.00033 0.00110 0.00077 2.09330 A66 2.10536 0.00049 -0.00134 0.00594 0.00461 2.10997 A67 2.13497 -0.00043 0.00148 -0.00425 -0.00276 2.13221 A68 2.04265 -0.00006 -0.00026 -0.00155 -0.00180 2.04085 A69 2.09178 -0.00004 0.00011 0.00118 0.00129 2.09308 A70 2.08985 -0.00002 0.00027 0.00075 0.00103 2.09088 A71 2.10154 0.00006 -0.00039 -0.00194 -0.00232 2.09921 A72 2.06927 0.00009 -0.00001 0.00124 0.00123 2.07050 A73 2.07455 0.00001 0.00002 0.00031 0.00033 2.07488 A74 2.13936 -0.00010 -0.00001 -0.00155 -0.00157 2.13779 A75 2.06211 0.00001 -0.00013 0.00106 0.00093 2.06304 A76 2.10066 -0.00003 0.00027 -0.00184 -0.00157 2.09908 A77 2.12040 0.00002 -0.00013 0.00077 0.00064 2.12105 A78 2.07979 -0.00008 0.00007 -0.00040 -0.00032 2.07947 A79 2.12020 0.00006 -0.00009 0.00073 0.00063 2.12083 A80 2.08319 0.00003 0.00001 -0.00033 -0.00032 2.08287 A81 2.07766 -0.00040 0.00062 -0.00151 -0.00092 2.07674 A82 2.05480 0.00012 -0.00103 0.00012 -0.00094 2.05386 A83 2.15063 0.00027 0.00024 0.00128 0.00150 2.15213 A84 3.13067 0.00089 0.00618 0.01118 0.01736 3.14803 A85 3.14360 -0.00010 -0.00245 -0.00794 -0.01039 3.13320 D1 0.00076 -0.00003 -0.00051 0.00159 0.00108 0.00184 D2 3.13906 -0.00010 -0.00033 -0.00519 -0.00555 3.13351 D3 0.00443 0.00001 0.00010 -0.00159 -0.00149 0.00294 D4 -3.12216 0.00005 0.00246 -0.00053 0.00193 -3.12022 D5 1.22091 -0.00007 -0.01437 0.05975 0.04538 1.26629 D6 -0.87768 0.00003 -0.01493 0.05830 0.04337 -0.83432 D7 -2.96937 -0.00021 -0.01552 0.06525 0.04973 -2.91963 D8 0.01657 -0.00032 0.00050 -0.01413 -0.01360 0.00297 D9 3.03610 -0.00013 0.00002 0.02469 0.02464 3.06074 D10 -0.01549 0.00005 -0.00420 0.01352 0.00932 -0.00617 D11 3.13656 0.00027 0.00608 0.01263 0.01872 -3.12791 D12 -3.02458 -0.00011 -0.00373 -0.02811 -0.03187 -3.05646 D13 0.12746 0.00011 0.00655 -0.02899 -0.02247 0.10499 D14 -1.31963 -0.00027 -0.02851 -0.05049 -0.07900 -1.39862 D15 2.82701 -0.00020 -0.02815 -0.06250 -0.09068 2.73633 D16 0.78580 -0.00007 -0.02490 -0.06396 -0.08886 0.69695 D17 1.67540 -0.00004 -0.02896 -0.00443 -0.03338 1.64202 D18 -0.46115 0.00003 -0.02860 -0.01645 -0.04506 -0.50621 D19 -2.50236 0.00016 -0.02535 -0.01790 -0.04323 -2.54559 D20 -0.01317 0.00050 0.00335 0.01088 0.01423 0.00106 D21 3.12737 -0.00006 -0.00285 0.00343 0.00058 3.12796 D22 0.00444 -0.00048 -0.00577 -0.00326 -0.00902 -0.00458 D23 -3.13608 0.00009 0.00056 0.00433 0.00490 -3.13118 D24 0.00677 0.00024 0.00570 -0.00625 -0.00055 0.00622 D25 3.13734 -0.00000 -0.00518 -0.00536 -0.01056 3.12678 D26 -0.00575 0.00005 0.00077 -0.00111 -0.00034 -0.00609 D27 3.13916 0.00011 0.00062 0.00571 0.00631 -3.13771 D28 0.00937 -0.00004 -0.00069 -0.00015 -0.00085 0.00852 D29 -3.13726 -0.00008 -0.00291 -0.00566 -0.00857 3.13736 D30 1.25020 -0.00001 -0.03340 0.02506 -0.00835 1.24185 D31 -2.92079 -0.00008 -0.03409 0.02436 -0.00973 -2.93052 D32 -0.80264 -0.00011 -0.03213 0.02084 -0.01128 -0.81393 D33 -2.92806 -0.00004 -0.03293 0.03908 0.00615 -2.92191 D34 -0.81586 -0.00011 -0.03361 0.03838 0.00477 -0.81109 D35 1.30229 -0.00014 -0.03166 0.03486 0.00322 1.30550 D36 -0.84643 -0.00015 -0.03442 0.03709 0.00266 -0.84377 D37 1.26577 -0.00023 -0.03511 0.03639 0.00128 1.26704 D38 -2.89927 -0.00026 -0.03316 0.03288 -0.00027 -2.89955 D39 -0.98477 -0.00019 -0.00242 -0.00157 -0.00399 -0.98876 D40 1.15243 -0.00001 0.00064 0.00159 0.00222 1.15465 D41 -3.07136 -0.00013 -0.00144 0.00245 0.00100 -3.07036 D42 -3.09258 -0.00021 -0.00238 0.00158 -0.00080 -3.09338 D43 -0.95539 -0.00003 0.00067 0.00474 0.00541 -0.94998 D44 1.10401 -0.00015 -0.00141 0.00560 0.00419 1.10820 D45 1.06981 0.00006 -0.00315 -0.00233 -0.00547 1.06434 D46 -3.07617 0.00023 -0.00010 0.00083 0.00074 -3.07544 D47 -1.01678 0.00012 -0.00218 0.00169 -0.00048 -1.01726 D48 0.01978 0.00008 -0.00442 -0.00208 -0.00651 0.01327 D49 -3.09930 0.00016 0.00081 -0.00989 -0.00908 -3.10839 D50 2.10570 0.00016 -0.00520 -0.00253 -0.00772 2.09798 D51 -1.01339 0.00024 0.00003 -0.01033 -0.01030 -1.02368 D52 -2.07234 -0.00003 -0.00345 0.00035 -0.00311 -2.07545 D53 1.09176 0.00005 0.00178 -0.00746 -0.00568 1.08608 D54 1.02626 0.00001 -0.00467 -0.04502 -0.04970 0.97656 D55 3.12366 -0.00002 -0.00457 -0.04448 -0.04905 3.07462 D56 -1.06456 -0.00002 -0.00666 -0.04676 -0.05343 -1.11799 D57 -1.11333 -0.00001 -0.00643 -0.04238 -0.04881 -1.16214 D58 0.98407 -0.00004 -0.00633 -0.04184 -0.04816 0.93592 D59 3.07904 -0.00003 -0.00842 -0.04412 -0.05254 3.02650 D60 3.09722 0.00002 -0.00554 -0.05237 -0.05791 3.03930 D61 -1.08856 -0.00000 -0.00544 -0.05182 -0.05726 -1.14583 D62 1.00640 0.00000 -0.00753 -0.05411 -0.06165 0.94475 D63 2.28696 -0.00003 -0.01230 -0.06072 -0.07303 2.21393 D64 -0.85824 -0.00010 -0.01213 -0.06814 -0.08027 -0.93851 D65 -1.84792 0.00002 -0.01114 -0.06275 -0.07390 -1.92182 D66 1.29007 -0.00006 -0.01096 -0.07017 -0.08114 1.20893 D67 0.23415 -0.00000 -0.01120 -0.05554 -0.06673 0.16742 D68 -2.91105 -0.00008 -0.01103 -0.06296 -0.07397 -2.98502 D69 -0.00867 0.00002 0.00030 0.00133 0.00164 -0.00703 D70 3.13833 0.00006 0.00269 0.00726 0.00997 -3.13488 D71 3.11632 -0.00002 -0.00231 0.00013 -0.00218 3.11413 D72 -0.01986 0.00002 0.00008 0.00606 0.00614 -0.01372 D73 3.00112 0.00004 0.00441 0.02561 0.03002 3.03114 D74 -0.13932 0.00001 0.00294 0.02063 0.02356 -0.11576 D75 -0.14616 -0.00001 0.00190 0.01939 0.02130 -0.12486 D76 2.99658 -0.00004 0.00043 0.01441 0.01484 3.01143 D77 3.13962 -0.00005 -0.00171 -0.00823 -0.00994 3.12968 D78 -0.01397 -0.00004 -0.00057 -0.00757 -0.00814 -0.02211 D79 -0.00311 -0.00003 -0.00026 -0.00332 -0.00358 -0.00669 D80 3.12649 -0.00001 0.00088 -0.00266 -0.00178 3.12471 D81 -3.14109 0.00006 0.00172 0.00841 0.01012 -3.13097 D82 -0.00490 0.00003 0.00082 0.00771 0.00853 0.00364 D83 0.00163 0.00003 0.00028 0.00355 0.00383 0.00546 D84 3.13782 0.00001 -0.00061 0.00286 0.00224 3.14006 D85 0.00260 0.00000 0.00005 0.00005 0.00009 0.00269 D86 3.13804 0.00002 0.00081 0.00219 0.00300 3.14104 D87 -3.12715 -0.00001 -0.00109 -0.00061 -0.00169 -3.12884 D88 0.00830 0.00001 -0.00033 0.00154 0.00121 0.00951 D89 3.13923 0.00002 0.00028 0.00555 0.00583 -3.13812 D90 -0.00056 0.00002 0.00015 0.00305 0.00320 0.00263 D91 0.00375 0.00000 -0.00048 0.00342 0.00294 0.00670 D92 -3.13604 -0.00000 -0.00060 0.00091 0.00031 -3.13573 D93 -3.14069 -0.00002 -0.00025 -0.00533 -0.00558 3.13691 D94 0.00224 -0.00001 0.00028 -0.00493 -0.00465 -0.00241 D95 -0.00089 -0.00002 -0.00013 -0.00282 -0.00295 -0.00384 D96 -3.14115 -0.00000 0.00041 -0.00242 -0.00201 3.14003 D97 0.00034 -0.00001 -0.00009 -0.00051 -0.00060 -0.00026 D98 -3.13581 0.00001 0.00081 0.00019 0.00100 -3.13481 D99 3.14059 -0.00002 -0.00063 -0.00091 -0.00154 3.13905 D100 0.00444 -0.00000 0.00027 -0.00021 0.00006 0.00450 D101 -3.12712 0.00007 0.00637 -0.00638 -0.00001 -3.12712 D102 0.00892 0.00010 0.00640 -0.00695 -0.00055 0.00837 D103 -0.00688 -0.00002 0.00144 0.00099 0.00242 -0.00446 D104 3.12916 0.00002 0.00147 0.00042 0.00188 3.13104 D105 0.00270 0.00030 0.00067 0.01378 0.01444 0.01715 D106 3.12933 -0.00013 -0.00853 0.00483 -0.00370 3.12563 D107 -3.11714 0.00037 0.00575 0.00614 0.01189 -3.10526 D108 0.00948 -0.00006 -0.00345 -0.00281 -0.00626 0.00323 D109 3.14054 0.00006 0.00045 0.00467 0.00512 -3.13753 D110 -0.00101 0.00008 0.00162 0.00114 0.00276 0.00174 D111 0.00454 0.00003 0.00043 0.00523 0.00565 0.01019 D112 -3.13702 0.00004 0.00160 0.00170 0.00329 -3.13373 D113 -3.13482 -0.00004 -0.00159 -0.00504 -0.00663 -3.14146 D114 0.00059 -0.00005 -0.00038 -0.00602 -0.00640 -0.00582 D115 0.00673 -0.00006 -0.00276 -0.00150 -0.00426 0.00247 D116 -3.14105 -0.00006 -0.00155 -0.00248 -0.00403 3.13811 D117 -0.00425 -0.00002 0.00080 -0.00027 0.00053 -0.00372 D118 3.13271 -0.00008 -0.00047 -0.00064 -0.00110 3.13161 D119 -3.13958 -0.00002 -0.00043 0.00073 0.00031 -3.13928 D120 -0.00262 -0.00008 -0.00170 0.00036 -0.00133 -0.00395 D121 3.12289 -0.00035 -0.00671 -0.00639 -0.01310 3.10979 D122 -0.00392 0.00008 0.00234 0.00247 0.00482 0.00090 D123 -0.01417 -0.00029 -0.00548 -0.00603 -0.01151 -0.02568 D124 -3.14098 0.00013 0.00358 0.00283 0.00641 -3.13457 Item Value Threshold Converged? Maximum Force 0.000893 0.000002 NO RMS Force 0.000204 0.000001 NO Maximum Displacement 0.384562 0.000006 NO RMS Displacement 0.079945 0.000004 NO Predicted change in Energy=-8.206621D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.830517 8.233065 6.777589 2 9 0 -1.810293 10.907086 2.976019 3 9 0 2.396813 9.324002 -0.066593 4 8 0 1.218631 8.369027 4.492582 5 7 0 1.071832 11.348821 4.915169 6 7 0 2.359908 11.179894 5.310082 7 7 0 2.145150 13.060247 4.040115 8 7 0 -0.446816 7.306171 6.546043 9 7 0 3.463257 3.777518 12.066564 10 6 0 2.950191 12.231437 4.756157 11 6 0 0.969678 12.465958 4.160775 12 6 0 0.054299 10.364996 5.209783 13 6 0 0.081337 9.159490 4.236424 14 6 0 -1.223004 8.311044 4.427066 15 6 0 -1.205716 7.072864 3.533037 16 6 0 -1.378496 7.920436 5.865581 17 6 0 -2.111590 7.488410 8.141676 18 6 0 -0.839924 7.056204 7.843739 19 6 0 2.724184 4.336305 11.353579 20 6 0 0.074869 6.368520 8.756054 21 6 0 -0.234723 6.212512 10.117070 22 6 0 0.627225 5.549535 10.971364 23 6 0 1.833713 5.024111 10.479663 24 6 0 2.156705 5.179492 9.122646 25 6 0 1.285437 5.843804 8.276471 26 6 0 0.186410 9.632475 2.794321 27 6 0 1.264356 9.252966 1.992150 28 6 0 1.348934 9.709934 0.685109 29 6 0 0.394162 10.545817 0.124828 30 6 0 -0.682263 10.935860 0.914009 31 6 0 -0.764136 10.476303 2.218013 32 1 0 4.008118 12.410722 4.888817 33 1 0 0.026080 12.799567 3.749227 34 1 0 1.051043 7.906537 5.331533 35 1 0 -2.069717 8.945333 4.146556 36 1 0 -2.660913 7.395402 9.067668 37 1 0 -1.157056 6.622455 10.517156 38 1 0 0.377843 5.435490 12.021060 39 1 0 3.088879 4.775518 8.741593 40 1 0 1.532323 5.958229 7.226585 41 1 0 2.033571 8.607646 2.395247 42 1 0 0.497724 10.884004 -0.899620 43 1 0 -1.454231 11.595003 0.533692 44 1 0 -0.916798 10.865322 5.185574 45 1 0 0.228127 9.999989 6.225437 46 1 0 -0.310423 6.477494 3.725798 47 1 0 -2.083675 6.449834 3.718085 48 1 0 -1.209864 7.360161 2.478466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.758485 0.000000 3 F 8.680896 5.428019 0.000000 4 O 4.651381 4.232739 4.804807 0.000000 5 N 5.329622 3.501725 5.538359 3.013188 0.000000 6 N 6.146372 4.786736 5.688087 3.141940 1.357804 7 N 7.453370 4.627519 5.557690 4.803198 2.201525 8 N 2.568030 5.250783 7.475616 2.849575 4.616173 9 N 9.350763 12.699570 13.383359 9.137041 10.685785 10 C 7.313670 5.252143 5.658474 4.240989 2.081473 11 C 6.261516 3.400289 5.457036 4.117877 1.351866 12 C 3.914755 2.959774 5.866105 2.419491 1.445712 13 C 3.974252 2.867224 4.889218 1.408505 2.496987 14 C 2.848708 3.031481 5.858510 2.443202 3.838307 15 C 3.809614 3.921358 5.568050 2.911739 5.037988 16 C 1.742946 4.178049 7.170331 2.971771 4.319862 17 C 1.712339 6.201785 9.543102 5.018142 5.953763 18 C 2.546397 6.282166 8.842666 4.146252 5.536957 19 C 8.184078 11.572388 12.466140 8.099557 9.662234 20 C 3.978960 7.586911 9.589859 4.846381 6.367867 21 C 4.687528 8.689997 10.968744 6.196585 7.426205 22 C 6.061770 9.928261 11.798921 7.090410 8.396837 23 C 6.764450 10.207490 11.403055 6.885632 8.458488 24 C 6.300475 9.291040 10.083489 5.700054 7.545888 25 C 4.989620 7.957083 9.107890 4.549619 6.453619 26 C 5.189087 2.375809 3.628481 2.354967 2.868416 27 C 6.380330 3.627338 2.350730 2.652470 3.601904 28 C 7.534405 4.081931 1.346125 4.038794 4.544903 29 C 7.746392 3.622075 2.353739 4.949286 4.904224 30 C 6.804532 2.350567 3.611147 4.796687 4.388242 31 C 5.485597 1.361834 4.066796 3.680440 3.377383 32 H 8.233299 6.306633 6.056421 4.926818 3.122515 33 H 6.179326 2.748017 5.679825 4.648057 2.134873 34 H 4.155021 4.768541 5.741087 0.972534 3.467435 35 H 2.829925 2.299116 6.151741 3.356351 4.029497 36 H 2.444363 7.082631 10.617666 6.077024 6.841503 37 H 4.402148 8.697903 11.486692 6.707451 7.660857 38 H 6.753814 10.795326 12.857221 8.123457 9.270534 39 H 7.131002 9.738575 9.937394 5.870709 7.868818 40 H 4.940734 7.330182 8.078751 3.658568 5.883296 41 H 6.557788 4.516637 2.589550 2.262716 3.845645 42 H 8.777482 4.510882 2.595011 5.993384 5.861521 43 H 7.223783 2.562221 4.510913 5.764020 5.063491 44 H 3.622929 2.383738 6.398511 3.357347 2.064349 45 H 3.575220 3.941662 6.689529 2.577580 2.061064 46 H 4.329704 4.736356 5.460217 2.550267 5.201448 47 H 3.619150 4.526864 6.531417 3.897226 5.948976 48 H 4.676637 3.631632 4.831369 3.312410 5.201256 6 7 8 9 10 6 N 0.000000 7 N 2.279181 0.000000 8 N 4.940751 6.790239 0.000000 9 N 10.082788 12.342219 7.629956 0.000000 10 C 1.327031 1.359313 6.245126 11.188121 0.000000 11 C 2.215311 1.322676 5.858272 12.008681 2.081324 12 C 2.447438 3.606129 3.375368 10.101055 3.474993 13 C 3.229033 4.417439 3.008002 10.085342 4.235246 14 C 4.674106 5.835162 2.470283 10.043697 5.735272 15 C 5.721823 6.879985 3.115858 10.270332 6.736355 16 C 4.990822 6.493540 1.307049 8.891487 6.209113 17 C 6.452850 8.123301 2.313164 7.762370 7.718788 18 C 5.801996 7.708876 1.378780 6.862901 7.119072 19 C 9.137356 11.398650 6.479796 1.169111 10.291267 20 C 6.343929 8.444250 2.456724 5.399440 7.657705 21 C 7.383368 9.459633 3.740763 4.837849 8.666633 22 C 8.170265 10.332333 4.880860 3.518891 9.416623 23 C 8.055750 10.302634 5.087434 2.593774 9.270955 24 C 7.112086 9.377556 4.235560 3.512729 8.332214 25 C 6.199017 8.412067 2.851947 4.835002 7.481035 26 C 3.667103 4.139841 4.459605 11.445206 4.271052 27 C 3.990233 4.411955 5.239853 11.675167 4.399212 28 C 4.957138 4.807767 6.584325 13.007746 5.049300 29 C 5.581493 4.971699 7.241170 14.065357 5.551919 30 C 5.351617 4.720151 6.704467 13.885485 5.443835 31 C 4.451469 4.296600 5.374223 12.638771 4.828964 32 H 2.099761 2.147749 6.974902 11.240513 1.081180 33 H 3.241352 2.154769 6.182492 12.743220 3.144377 34 H 3.525401 5.424533 2.019666 8.260038 4.758422 35 H 5.095942 5.891431 3.328392 10.956580 6.030719 36 H 7.324648 8.970229 3.356900 7.719322 8.570931 37 H 7.762274 9.710911 4.091656 5.642839 9.028802 38 H 9.053396 11.178363 5.844256 3.502959 10.275247 39 H 7.302239 9.572421 4.870911 3.491647 8.455392 40 H 5.623492 7.808188 2.489393 5.648842 6.889594 41 H 3.901181 4.748020 5.007521 10.904519 4.421080 42 H 6.489659 5.643671 8.314502 15.080400 6.310149 43 H 6.126489 5.234261 7.453679 14.775044 6.134590 44 H 3.294124 3.937677 3.839181 10.806011 4.123624 45 H 2.602794 4.220875 2.795530 9.127102 3.814155 46 H 5.634996 7.032871 2.942634 9.544575 6.693363 47 H 6.682316 7.853931 3.377865 10.373371 7.735913 48 H 5.945728 6.796017 4.138882 11.251890 6.798770 11 12 13 14 15 11 C 0.000000 12 C 2.520393 0.000000 13 C 3.424558 1.549646 0.000000 14 C 4.705536 2.542216 1.567645 0.000000 15 C 5.849091 3.903492 2.550543 1.527311 0.000000 16 C 5.392778 2.908409 2.514065 1.498692 2.487769 17 C 7.079391 4.643471 4.780422 3.906999 4.715172 18 C 6.790016 4.322669 4.276127 3.659922 4.326227 19 C 10.995726 9.012194 8.994535 8.908166 9.170265 20 C 7.687393 5.343059 5.311931 4.919147 5.423643 21 C 8.719726 6.434914 6.585330 6.144646 6.710628 22 C 9.712790 7.530784 7.660887 7.340103 7.810820 23 C 9.800816 7.711226 7.690918 7.535342 7.854371 24 C 8.895043 6.827888 6.634961 6.578566 6.792236 25 C 7.803306 5.600130 5.363359 5.215120 5.496963 26 C 3.241809 2.527547 1.521320 2.529523 3.005882 27 C 3.887555 3.613034 2.538708 3.605967 3.637092 28 C 4.451938 4.751616 3.810725 4.751210 4.646619 29 C 4.506331 5.099506 4.350285 5.110644 5.122197 30 C 3.951151 4.395689 3.844088 4.418555 4.696387 31 C 3.277066 3.103693 2.553977 3.127111 3.675280 32 H 3.124933 4.463261 5.139623 6.662222 7.583860 33 H 1.082148 2.839218 3.672951 4.708133 5.861672 34 H 4.708037 2.655624 1.926003 2.480519 3.003758 35 H 4.651121 2.767189 2.163555 1.094500 2.151522 36 H 7.935322 5.574418 5.828625 4.943801 5.731821 37 H 8.892306 6.606224 6.886056 6.320196 6.998797 38 H 10.562284 8.414167 8.634620 8.276489 8.788356 39 H 9.198791 7.274930 6.968577 7.050349 7.130946 40 H 7.215697 5.066718 4.614596 4.578741 4.730916 41 H 4.374417 3.863600 2.739650 3.849876 3.760732 42 H 5.322867 6.147422 5.433808 6.160731 6.088920 43 H 4.448554 5.065018 4.690407 5.098648 5.432088 44 H 2.677880 1.092676 2.192492 2.682057 4.146938 45 H 3.300565 1.093160 2.164292 2.862246 4.227646 46 H 6.139183 4.177069 2.758137 2.164830 1.092324 47 H 6.761116 4.703678 3.506878 2.169681 1.092346 48 H 5.800839 4.252909 2.827579 2.168270 1.093013 16 17 18 19 20 16 C 0.000000 17 C 2.429955 0.000000 18 C 2.224875 1.375755 0.000000 19 C 7.732794 6.605815 5.693830 0.000000 20 C 3.588251 2.532235 1.463583 4.230355 0.000000 21 C 4.722328 3.008775 2.499223 3.715405 1.404475 22 C 5.976044 4.389473 3.768901 2.452601 2.425578 23 C 6.324298 5.206185 4.269173 1.424691 2.805672 24 C 5.533434 4.950934 3.759979 2.451542 2.425329 25 C 4.149860 3.776598 2.484821 3.716334 1.403853 26 C 3.848720 6.202582 5.760830 10.380299 6.797654 27 C 4.874810 7.233764 6.595063 10.674316 7.448846 28 C 6.121966 8.515327 7.942252 12.024286 8.827708 29 C 6.556766 8.938477 8.560488 13.041161 9.594259 30 C 5.839142 8.134314 7.943409 12.811816 9.106673 31 C 4.496070 6.770002 6.584194 11.546710 7.766839 32 H 7.080419 8.500651 7.804226 10.422948 8.181330 33 H 5.500701 7.216068 7.106421 11.693278 8.150402 34 H 2.487580 4.251350 3.257300 7.197986 3.878885 35 H 2.117368 4.252689 4.330169 9.806417 5.699709 36 H 3.489071 1.080679 2.220148 6.601722 2.938723 37 H 4.834350 2.702576 2.726879 4.581496 2.164163 38 H 6.866557 5.045927 4.643241 2.675640 3.409194 39 H 6.174090 5.896147 4.630676 2.673646 3.409123 40 H 3.765030 4.056716 2.685886 4.591650 2.152158 41 H 4.915046 7.173319 6.352167 9.948519 7.022113 42 H 7.620425 10.004180 9.637826 14.070195 10.667729 43 H 6.475895 8.670505 8.626405 13.682756 9.862125 44 H 3.057438 4.644309 4.645550 9.691703 5.826916 45 H 2.652409 3.931193 3.524984 8.037752 4.428891 46 H 2.793123 4.875052 4.191983 8.483901 5.046167 47 H 2.696607 4.543961 4.351508 9.267323 5.481519 48 H 3.437280 5.735984 5.386595 10.167993 6.483981 21 22 23 24 25 21 C 0.000000 22 C 1.382863 0.000000 23 C 2.412923 1.404797 0.000000 24 C 2.788357 2.427756 1.403553 0.000000 25 C 2.415499 2.789674 2.413826 1.384351 0.000000 26 C 8.092969 9.150341 9.111263 7.984912 6.753952 27 C 8.803745 9.733839 9.499751 8.260355 7.149513 28 C 10.183409 11.119209 10.868543 9.610902 8.519376 29 C 10.909533 11.944224 11.823035 10.623781 9.452650 30 C 10.354064 11.483798 11.523048 10.420040 9.165518 31 C 8.991957 10.140516 10.233772 9.179405 7.897197 32 H 9.151728 9.772599 9.515651 8.581592 7.874872 33 H 9.165519 10.251029 10.441457 9.564452 8.394318 34 H 5.236819 6.127215 5.951823 4.799146 3.603120 35 H 6.817811 8.085971 8.409577 7.536954 6.158957 36 H 2.896010 4.224113 5.274317 5.303086 4.313599 37 H 1.085735 2.130990 3.391284 3.873992 3.404811 38 H 2.145735 1.084924 2.159790 3.410379 3.874583 39 H 3.873398 3.410384 2.158270 1.085055 2.147084 40 H 3.397354 3.874223 3.397930 2.142740 1.084577 41 H 8.396927 9.213014 8.845307 7.551511 6.541203 42 H 11.988610 13.015129 12.869005 11.650729 10.498798 43 H 11.058913 12.240308 12.365660 11.312285 10.026600 44 H 6.814215 8.007306 8.349397 7.568066 6.294373 45 H 5.450140 6.518408 6.740602 5.945623 4.753791 46 H 6.397211 7.364680 7.233556 6.074331 4.863842 47 H 6.664980 7.795484 7.943397 6.985977 5.700621 48 H 7.785646 8.875955 8.873537 7.761072 6.491744 26 27 28 29 30 26 C 0.000000 27 C 1.396236 0.000000 28 C 2.409614 1.387201 0.000000 29 C 2.829054 2.432199 1.387157 0.000000 30 C 2.447239 2.789954 2.383496 1.390550 0.000000 31 C 1.395605 2.379569 2.720695 2.393305 1.385035 32 H 5.168270 5.088254 5.660095 6.263716 6.322498 33 H 3.311800 4.147171 4.548032 4.283823 3.466066 34 H 3.188087 3.606918 4.993019 5.874272 5.629890 35 H 2.718605 3.981476 4.924774 4.980616 4.041854 36 H 7.243385 8.301882 9.576180 9.961575 9.106703 37 H 8.396863 9.244380 10.605737 11.216039 10.538089 38 H 10.138247 10.767454 12.153916 12.947434 12.439633 39 H 8.208800 8.302494 9.606393 10.714778 10.650933 40 H 5.912404 6.190833 7.543197 8.530904 8.338454 41 H 2.149776 1.081950 2.146703 3.405726 3.871743 42 H 3.912600 3.407395 2.148108 1.083785 2.164326 43 H 3.413746 3.873365 3.381442 2.164374 1.083995 44 H 2.907760 4.189878 5.169395 5.237542 4.278580 45 H 3.450994 4.421825 5.659997 6.127228 5.469546 46 H 3.326921 3.631627 4.737924 5.478565 5.284075 47 H 4.016944 4.695287 5.622277 5.985670 5.472771 48 H 2.685658 3.152932 3.909604 4.273279 3.938465 31 32 33 34 35 31 C 0.000000 32 H 5.800825 0.000000 33 H 2.892510 4.160107 0.000000 34 H 4.426350 5.406290 5.243661 0.000000 35 H 2.787057 7.035620 4.405151 3.496056 0.000000 36 H 7.746450 9.332320 8.044299 5.291368 5.193182 37 H 9.158728 9.584427 9.239123 5.780592 6.842021 38 H 11.082132 10.616103 11.080460 7.163033 8.961996 39 H 9.481654 8.601466 9.934274 5.058118 8.069252 40 H 7.125483 7.295846 7.820786 2.760209 5.602148 41 H 3.369043 4.957833 4.841020 3.174696 4.474158 42 H 3.387941 6.939721 5.050109 6.928112 5.984487 43 H 2.136506 7.033475 3.739246 6.549844 4.522429 44 H 2.996841 5.170214 2.587164 3.556418 2.468833 45 H 4.155828 4.678302 3.743004 2.420495 3.273245 46 H 4.297644 7.430047 6.331066 2.544433 3.059801 47 H 4.494870 8.603066 6.691125 3.814663 2.532054 48 H 3.158615 7.651489 5.720973 3.681063 2.456551 36 37 38 39 40 36 H 0.000000 37 H 2.227117 0.000000 38 H 4.668814 2.454899 0.000000 39 H 6.326944 4.959008 4.305831 0.000000 40 H 4.799821 4.301373 4.959140 2.473241 0.000000 41 H 8.247965 8.949106 10.269386 7.488323 5.532856 42 H 11.022439 12.298043 14.023004 11.703874 9.558706 43 H 9.587569 11.157245 13.162664 11.598054 9.245947 44 H 5.491169 6.818021 8.825137 8.110266 5.851793 45 H 4.817542 5.634299 7.378775 6.466068 4.363376 46 H 5.907871 6.845462 8.388734 6.293661 3.990095 47 H 5.463089 6.864094 8.719367 7.402315 5.062281 48 H 6.747175 8.072642 9.863381 8.024109 5.659474 41 42 43 44 45 41 H 0.000000 42 H 4.289146 0.000000 43 H 4.955245 2.523892 0.000000 44 H 4.646256 6.247464 4.739333 0.000000 45 H 4.457421 7.184748 6.145760 1.772278 0.000000 46 H 3.435436 6.439326 6.138953 4.663869 4.352724 47 H 4.832988 6.902803 6.083529 4.797047 4.922890 48 H 3.476063 5.171536 4.666449 4.438522 4.803780 46 47 48 46 H 0.000000 47 H 1.773485 0.000000 48 H 1.773115 1.768869 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2434740 0.0686426 0.0643775 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4294132369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.136246 0.032473 -0.027418 Rot= 0.999993 -0.000945 -0.001604 0.003137 Ang= -0.42 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= 39705132. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2027 91. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2645 49. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28484510 A.U. after 11 cycles NFock= 11 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 -0.000016508 0.000281347 -0.000342085 2 9 0.000300494 -0.000087440 0.000016679 3 9 0.000544470 -0.000028919 -0.000165273 4 8 0.001125436 0.000054118 -0.001053412 5 7 -0.000851015 0.002624995 0.000019617 6 7 0.000599565 -0.000157099 -0.001021233 7 7 -0.000725553 -0.001180391 0.000425020 8 7 -0.000376554 0.000630176 0.000392187 9 7 -0.000401057 -0.000213767 0.000069291 10 6 0.000724397 0.000005074 0.000670662 11 6 -0.000882549 -0.001105339 0.000499253 12 6 -0.000091578 -0.000394679 0.000597321 13 6 -0.001080140 -0.001381268 -0.002145115 14 6 0.000780191 0.002118477 -0.000404319 15 6 -0.000651161 -0.000119231 0.000097173 16 6 -0.000346263 -0.001057815 -0.000604502 17 6 0.000342128 -0.000103258 -0.000336060 18 6 0.000302842 -0.000316757 0.000664600 19 6 0.000449960 0.000771936 -0.000424308 20 6 0.000001652 -0.000173330 0.000159356 21 6 -0.000071562 0.000340519 -0.000516092 22 6 0.000519050 -0.000390868 0.000251699 23 6 -0.000188571 -0.000335106 0.000119782 24 6 0.000387215 -0.000314144 0.000564352 25 6 -0.000600954 0.000304976 0.000083097 26 6 -0.000152745 0.000369198 0.000139348 27 6 -0.000392323 0.000296329 0.000235119 28 6 -0.001098373 0.000205735 0.000555394 29 6 0.000442325 -0.000290965 -0.000167997 30 6 -0.000075138 -0.000017576 0.000233445 31 6 0.000380576 0.000286127 0.000435191 32 1 0.000206723 -0.000066056 -0.000020736 33 1 0.000325762 0.000061683 -0.000156164 34 1 0.000149044 -0.000167015 0.000998002 35 1 -0.000242616 -0.000244847 0.000578401 36 1 0.000203596 0.000029354 -0.000134639 37 1 0.000074966 -0.000082321 -0.000110143 38 1 0.000136199 -0.000042562 -0.000108053 39 1 -0.000106939 -0.000009527 0.000117489 40 1 -0.000069122 -0.000024564 0.000039081 41 1 0.000185546 -0.000432361 0.000410267 42 1 -0.000100378 -0.000038722 -0.000010429 43 1 0.000008296 0.000010357 -0.000005103 44 1 0.000406211 0.000337971 -0.000681235 45 1 -0.000457564 0.000258771 -0.000085637 46 1 -0.000055277 -0.000136731 0.000011930 47 1 0.000008742 -0.000030440 0.000037628 48 1 0.000428553 -0.000044042 0.000071151 ------------------------------------------------------------------- Cartesian Forces: Max 0.002624995 RMS 0.000553040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001722605 RMS 0.000351205 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 13 14 16 17 18 19 20 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 DE= 1.60D-04 DEPred=-8.21D-05 R=-1.95D+00 Trust test=-1.95D+00 RLast= 3.20D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 ITU= -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00001 0.00210 0.00256 0.00466 0.00586 Eigenvalues --- 0.00629 0.00917 0.01118 0.01247 0.01428 Eigenvalues --- 0.01627 0.01811 0.01891 0.01912 0.02044 Eigenvalues --- 0.02067 0.02118 0.02126 0.02133 0.02168 Eigenvalues --- 0.02174 0.02187 0.02201 0.02209 0.02221 Eigenvalues --- 0.02231 0.02239 0.02245 0.02256 0.02388 Eigenvalues --- 0.02484 0.02705 0.03032 0.04132 0.04278 Eigenvalues --- 0.04382 0.04604 0.04935 0.04982 0.05399 Eigenvalues --- 0.05516 0.05615 0.05846 0.05925 0.05941 Eigenvalues --- 0.07410 0.07513 0.08867 0.09103 0.11943 Eigenvalues --- 0.12721 0.14556 0.15160 0.15786 0.15922 Eigenvalues --- 0.15973 0.15981 0.15998 0.16000 0.16006 Eigenvalues --- 0.16011 0.16055 0.16108 0.16277 0.16887 Eigenvalues --- 0.18554 0.18818 0.18962 0.19706 0.21290 Eigenvalues --- 0.22073 0.22461 0.22815 0.23172 0.23281 Eigenvalues --- 0.23424 0.24284 0.24458 0.24768 0.24999 Eigenvalues --- 0.25029 0.25300 0.25444 0.25725 0.26056 Eigenvalues --- 0.27902 0.29404 0.29663 0.30227 0.30598 Eigenvalues --- 0.31633 0.33136 0.33167 0.34316 0.34406 Eigenvalues --- 0.34506 0.34528 0.34646 0.35178 0.35274 Eigenvalues --- 0.35328 0.35397 0.35462 0.35491 0.35515 Eigenvalues --- 0.35883 0.35988 0.36042 0.36772 0.37143 Eigenvalues --- 0.37311 0.38059 0.38852 0.40931 0.41562 Eigenvalues --- 0.42275 0.43465 0.43907 0.44636 0.45357 Eigenvalues --- 0.45551 0.46675 0.46988 0.47006 0.47227 Eigenvalues --- 0.48059 0.48756 0.49145 0.49326 0.51007 Eigenvalues --- 0.51646 0.52810 0.52960 0.55140 0.56876 Eigenvalues --- 0.61922 0.63144 1.27383 Eigenvalue 1 is 1.17D-05 Eigenvector: D65 D63 D67 D66 D64 1 0.40709 0.39502 0.39247 0.27451 0.26244 D68 D34 D37 D35 D38 1 0.25988 0.13018 0.13013 0.12805 0.12800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-4.94710076D-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 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.25025 0.25689 0.00276 0.23551 0.25459 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05663129 RMS(Int)= 0.00048098 Iteration 2 RMS(Cart)= 0.00125383 RMS(Int)= 0.00000715 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29369 -0.00036 0.00014 0.00000 0.00014 3.29383 R2 3.23585 0.00051 0.00040 0.00000 0.00040 3.23625 R3 2.57349 -0.00025 -0.00132 0.00000 -0.00132 2.57217 R4 2.54381 0.00053 0.00226 0.00000 0.00226 2.54607 R5 2.66169 0.00108 0.00209 0.00000 0.00209 2.66378 R6 1.83782 0.00091 0.00212 0.00000 0.00212 1.83995 R7 2.56588 0.00072 0.00116 0.00000 0.00115 2.56703 R8 2.55466 -0.00172 -0.00306 0.00000 -0.00307 2.55158 R9 2.73200 -0.00038 -0.00017 0.00000 -0.00017 2.73183 R10 2.50773 -0.00073 -0.00057 0.00000 -0.00056 2.50717 R11 2.56873 0.00009 0.00018 0.00000 0.00019 2.56892 R12 2.49950 -0.00025 -0.00084 0.00000 -0.00084 2.49865 R13 2.46996 0.00026 -0.00013 0.00000 -0.00013 2.46983 R14 2.60552 0.00005 0.00023 0.00000 0.00023 2.60575 R15 2.20930 -0.00011 0.00001 0.00000 0.00001 2.20931 R16 2.04313 0.00019 0.00036 0.00000 0.00036 2.04350 R17 2.04496 -0.00021 -0.00045 0.00000 -0.00045 2.04452 R18 2.92841 0.00046 0.00220 0.00000 0.00220 2.93060 R19 2.06486 -0.00019 -0.00098 0.00000 -0.00098 2.06388 R20 2.06577 -0.00024 -0.00077 0.00000 -0.00077 2.06501 R21 2.96242 -0.00084 -0.00539 0.00000 -0.00539 2.95703 R22 2.87488 -0.00150 -0.00350 0.00000 -0.00350 2.87138 R23 2.88620 0.00013 0.00097 0.00000 0.00097 2.88717 R24 2.83212 0.00006 0.00188 0.00000 0.00188 2.83400 R25 2.06831 -0.00010 0.00021 0.00000 0.00021 2.06851 R26 2.06419 0.00003 0.00000 0.00000 0.00000 2.06420 R27 2.06424 0.00002 0.00021 0.00000 0.00021 2.06445 R28 2.06550 -0.00008 0.00004 0.00000 0.00004 2.06554 R29 2.59980 -0.00023 -0.00049 0.00000 -0.00049 2.59931 R30 2.04219 -0.00022 -0.00034 0.00000 -0.00034 2.04185 R31 2.76577 0.00031 -0.00001 0.00000 -0.00001 2.76576 R32 2.69228 -0.00046 -0.00075 0.00000 -0.00075 2.69152 R33 2.65407 -0.00030 -0.00058 0.00000 -0.00058 2.65349 R34 2.65290 -0.00031 -0.00104 0.00000 -0.00104 2.65186 R35 2.61323 0.00058 0.00118 0.00000 0.00118 2.61441 R36 2.05174 -0.00013 -0.00029 0.00000 -0.00029 2.05145 R37 2.65468 -0.00041 -0.00101 0.00000 -0.00101 2.65367 R38 2.05021 -0.00013 -0.00036 0.00000 -0.00036 2.04985 R39 2.65233 -0.00051 -0.00094 0.00000 -0.00094 2.65139 R40 2.61605 0.00053 0.00117 0.00000 0.00117 2.61722 R41 2.05046 -0.00013 -0.00044 0.00000 -0.00044 2.05001 R42 2.04955 -0.00006 0.00008 0.00000 0.00008 2.04963 R43 2.63850 -0.00096 -0.00118 0.00000 -0.00118 2.63732 R44 2.63731 -0.00070 -0.00038 0.00000 -0.00038 2.63693 R45 2.62143 -0.00036 -0.00090 0.00000 -0.00090 2.62053 R46 2.04459 0.00054 0.00102 0.00000 0.00102 2.04561 R47 2.62135 -0.00024 -0.00120 0.00000 -0.00120 2.62015 R48 2.62776 0.00023 0.00075 0.00000 0.00075 2.62851 R49 2.04806 -0.00001 -0.00017 0.00000 -0.00017 2.04789 R50 2.61734 -0.00012 -0.00019 0.00000 -0.00020 2.61714 R51 2.04845 0.00000 0.00002 0.00000 0.00002 2.04848 A1 1.55986 -0.00014 -0.00000 0.00000 -0.00001 1.55985 A2 1.85941 0.00026 -0.00444 0.00000 -0.00444 1.85498 A3 1.91431 0.00050 0.00049 0.00000 0.00052 1.91483 A4 2.12204 -0.00051 0.00088 0.00000 0.00094 2.12298 A5 2.24323 -0.00002 -0.00439 0.00000 -0.00432 2.23890 A6 1.77418 0.00010 0.00019 0.00000 0.00018 1.77436 A7 1.77656 0.00099 0.00148 0.00000 0.00149 1.77805 A8 1.95192 0.00063 0.00190 0.00000 0.00190 1.95382 A9 2.02594 -0.00095 -0.00181 0.00000 -0.00180 2.02414 A10 2.11231 0.00042 0.00106 0.00000 0.00106 2.11337 A11 2.14484 0.00054 0.00079 0.00000 0.00079 2.14563 A12 1.93376 -0.00063 -0.00051 0.00000 -0.00051 1.93325 A13 2.13279 0.00059 0.00181 0.00000 0.00183 2.13462 A14 2.21644 0.00005 -0.00143 0.00000 -0.00140 2.21504 A15 1.97046 0.00021 0.00069 0.00000 0.00070 1.97116 A16 1.88536 -0.00034 -0.00716 0.00000 -0.00716 1.87820 A17 1.88036 -0.00002 0.00490 0.00000 0.00491 1.88527 A18 1.93670 -0.00002 -0.00446 0.00000 -0.00446 1.93225 A19 1.89764 0.00007 0.00603 0.00000 0.00604 1.90369 A20 1.89104 0.00010 0.00011 0.00000 0.00010 1.89114 A21 1.91392 0.00045 0.00306 0.00000 0.00306 1.91698 A22 1.92407 0.00024 -0.00000 0.00000 -0.00000 1.92407 A23 1.86618 -0.00053 -0.00212 0.00000 -0.00212 1.86407 A24 1.90723 -0.00095 -0.00300 0.00000 -0.00300 1.90423 A25 1.93345 -0.00024 -0.00383 0.00000 -0.00383 1.92962 A26 1.91879 0.00107 0.00596 0.00000 0.00596 1.92475 A27 1.93709 0.00050 0.00239 0.00000 0.00239 1.93948 A28 1.92209 -0.00057 0.00343 0.00000 0.00343 1.92552 A29 1.87429 0.00026 0.00395 0.00000 0.00395 1.87823 A30 1.93022 -0.00017 -0.00486 0.00000 -0.00485 1.92537 A31 1.90556 -0.00011 -0.00080 0.00000 -0.00080 1.90477 A32 1.89313 0.00011 -0.00409 0.00000 -0.00409 1.88904 A33 1.92607 0.00008 0.00010 0.00000 0.00010 1.92617 A34 1.93278 0.00000 -0.00054 0.00000 -0.00054 1.93224 A35 1.93012 0.00004 0.00063 0.00000 0.00063 1.93075 A36 1.89441 -0.00009 -0.00035 0.00000 -0.00035 1.89406 A37 1.89298 -0.00015 -0.00116 0.00000 -0.00116 1.89182 A38 1.88632 0.00012 0.00131 0.00000 0.00131 1.88763 A39 1.98856 -0.00023 -0.00116 0.00000 -0.00115 1.98741 A40 2.14353 0.00025 -0.00367 0.00000 -0.00365 2.13988 A41 2.15105 -0.00001 0.00482 0.00000 0.00483 2.15589 A42 1.93070 0.00047 0.00095 0.00000 0.00095 1.93166 A43 2.10204 -0.00015 0.00026 0.00000 0.00026 2.10230 A44 2.25027 -0.00033 -0.00120 0.00000 -0.00120 2.24907 A45 1.99370 -0.00074 -0.00170 0.00000 -0.00170 1.99200 A46 2.08709 0.00032 0.00095 0.00000 0.00095 2.08805 A47 2.20231 0.00041 0.00078 0.00000 0.00078 2.20309 A48 2.11586 0.00027 -0.00003 0.00000 -0.00003 2.11583 A49 2.09631 0.00001 0.00042 0.00000 0.00042 2.09673 A50 2.07101 -0.00028 -0.00039 0.00000 -0.00038 2.07063 A51 2.11124 0.00008 -0.00001 0.00000 -0.00001 2.11123 A52 2.09718 -0.00009 -0.00009 0.00000 -0.00009 2.09709 A53 2.07473 0.00002 0.00009 0.00000 0.00009 2.07482 A54 2.09255 0.00006 0.00003 0.00000 0.00003 2.09258 A55 2.09999 0.00009 0.00002 0.00000 0.00002 2.10001 A56 2.09064 -0.00015 -0.00005 0.00000 -0.00005 2.09059 A57 2.09747 0.00001 -0.00033 0.00000 -0.00033 2.09714 A58 2.09749 0.00003 0.00006 0.00000 0.00006 2.09755 A59 2.08822 -0.00004 0.00027 0.00000 0.00027 2.08849 A60 2.09355 -0.00003 -0.00051 0.00000 -0.00051 2.09304 A61 2.08981 -0.00007 0.00049 0.00000 0.00049 2.09030 A62 2.09982 0.00011 0.00003 0.00000 0.00003 2.09985 A63 2.10978 0.00022 0.00062 0.00000 0.00062 2.11040 A64 2.08008 -0.00015 0.00052 0.00000 0.00052 2.08059 A65 2.09330 -0.00006 -0.00114 0.00000 -0.00114 2.09217 A66 2.10997 -0.00107 -0.00450 0.00000 -0.00450 2.10547 A67 2.13221 0.00050 0.00338 0.00000 0.00338 2.13559 A68 2.04085 0.00057 0.00102 0.00000 0.00102 2.04187 A69 2.09308 -0.00020 -0.00090 0.00000 -0.00090 2.09218 A70 2.09088 -0.00019 -0.00034 0.00000 -0.00034 2.09054 A71 2.09921 0.00039 0.00125 0.00000 0.00125 2.10047 A72 2.07050 -0.00016 -0.00114 0.00000 -0.00114 2.06936 A73 2.07488 0.00005 -0.00024 0.00000 -0.00024 2.07464 A74 2.13779 0.00012 0.00138 0.00000 0.00138 2.13918 A75 2.06304 -0.00014 -0.00102 0.00000 -0.00102 2.06202 A76 2.09908 0.00014 0.00174 0.00000 0.00174 2.10083 A77 2.12105 0.00001 -0.00072 0.00000 -0.00072 2.12033 A78 2.07947 -0.00013 0.00035 0.00000 0.00035 2.07981 A79 2.12083 0.00006 -0.00072 0.00000 -0.00072 2.12011 A80 2.08287 0.00008 0.00037 0.00000 0.00038 2.08324 A81 2.07674 -0.00010 0.00101 0.00000 0.00102 2.07776 A82 2.05386 0.00032 -0.00006 0.00000 -0.00005 2.05381 A83 2.15213 -0.00022 -0.00084 0.00000 -0.00084 2.15130 A84 3.14803 -0.00060 -0.00827 0.00000 -0.00827 3.13976 A85 3.13320 0.00063 0.00350 0.00000 0.00350 3.13671 D1 0.00184 -0.00004 -0.00202 0.00000 -0.00202 -0.00019 D2 3.13351 0.00036 0.00179 0.00000 0.00177 3.13528 D3 0.00294 0.00005 0.00190 0.00000 0.00190 0.00484 D4 -3.12022 -0.00007 0.00081 0.00000 0.00081 -3.11941 D5 1.26629 -0.00039 -0.04151 0.00000 -0.04151 1.22478 D6 -0.83432 0.00036 -0.03974 0.00000 -0.03974 -0.87405 D7 -2.91963 -0.00074 -0.04565 0.00000 -0.04565 -2.96528 D8 0.00297 0.00024 0.01119 0.00000 0.01118 0.01415 D9 3.06074 -0.00007 -0.01747 0.00000 -0.01746 3.04328 D10 -0.00617 -0.00017 -0.01108 0.00000 -0.01108 -0.01725 D11 -3.12791 -0.00025 -0.00725 0.00000 -0.00725 -3.13516 D12 -3.05646 0.00019 0.01963 0.00000 0.01964 -3.03682 D13 0.10499 0.00011 0.02346 0.00000 0.02347 0.12846 D14 -1.39862 0.00024 0.04137 0.00000 0.04137 -1.35725 D15 2.73633 0.00038 0.05164 0.00000 0.05164 2.78797 D16 0.69695 0.00045 0.05270 0.00000 0.05270 0.74965 D17 1.64202 -0.00011 0.00732 0.00000 0.00732 1.64934 D18 -0.50621 0.00002 0.01759 0.00000 0.01759 -0.48862 D19 -2.54559 0.00010 0.01866 0.00000 0.01865 -2.52694 D20 0.00106 -0.00024 -0.00827 0.00000 -0.00827 -0.00721 D21 3.12796 0.00003 -0.00288 0.00000 -0.00288 3.12507 D22 -0.00458 0.00015 0.00202 0.00000 0.00202 -0.00257 D23 -3.13118 -0.00013 -0.00348 0.00000 -0.00348 -3.13466 D24 0.00622 0.00002 0.00549 0.00000 0.00549 0.01171 D25 3.12678 0.00011 0.00148 0.00000 0.00149 3.12827 D26 -0.00609 0.00002 0.00154 0.00000 0.00154 -0.00455 D27 -3.13771 -0.00038 -0.00223 0.00000 -0.00224 -3.13996 D28 0.00852 0.00002 -0.00003 0.00000 -0.00003 0.00849 D29 3.13736 0.00015 0.00286 0.00000 0.00286 3.14022 D30 1.24185 -0.00020 -0.01254 0.00000 -0.01254 1.22931 D31 -2.93052 -0.00023 -0.01253 0.00000 -0.01253 -2.94305 D32 -0.81393 0.00032 -0.00951 0.00000 -0.00951 -0.82344 D33 -2.92191 -0.00051 -0.02452 0.00000 -0.02452 -2.94643 D34 -0.81109 -0.00054 -0.02451 0.00000 -0.02451 -0.83560 D35 1.30550 0.00001 -0.02149 0.00000 -0.02149 1.28401 D36 -0.84377 -0.00037 -0.02330 0.00000 -0.02330 -0.86707 D37 1.26704 -0.00039 -0.02329 0.00000 -0.02328 1.24376 D38 -2.89955 0.00016 -0.02027 0.00000 -0.02027 -2.91981 D39 -0.98876 0.00010 0.00096 0.00000 0.00096 -0.98780 D40 1.15465 -0.00018 -0.00119 0.00000 -0.00119 1.15346 D41 -3.07036 -0.00021 -0.00190 0.00000 -0.00190 -3.07225 D42 -3.09338 -0.00000 -0.00091 0.00000 -0.00091 -3.09429 D43 -0.94998 -0.00028 -0.00306 0.00000 -0.00306 -0.95304 D44 1.10820 -0.00031 -0.00377 0.00000 -0.00377 1.10444 D45 1.06434 0.00023 0.00199 0.00000 0.00199 1.06633 D46 -3.07544 -0.00004 -0.00016 0.00000 -0.00016 -3.07560 D47 -1.01726 -0.00008 -0.00087 0.00000 -0.00087 -1.01813 D48 0.01327 0.00038 0.00286 0.00000 0.00287 0.01614 D49 -3.10839 0.00049 0.00800 0.00000 0.00801 -3.10038 D50 2.09798 0.00047 0.00313 0.00000 0.00313 2.10111 D51 -1.02368 0.00058 0.00827 0.00000 0.00827 -1.01541 D52 -2.07545 -0.00018 0.00080 0.00000 0.00080 -2.07464 D53 1.08608 -0.00007 0.00594 0.00000 0.00594 1.09202 D54 0.97656 -0.00026 0.03429 0.00000 0.03429 1.01085 D55 3.07462 -0.00032 0.03357 0.00000 0.03357 3.10818 D56 -1.11799 -0.00015 0.03527 0.00000 0.03527 -1.08272 D57 -1.16214 0.00024 0.03165 0.00000 0.03165 -1.13049 D58 0.93592 0.00018 0.03092 0.00000 0.03092 0.96684 D59 3.02650 0.00036 0.03263 0.00000 0.03262 3.05912 D60 3.03930 0.00028 0.04009 0.00000 0.04009 3.07939 D61 -1.14583 0.00022 0.03936 0.00000 0.03937 -1.10646 D62 0.94475 0.00040 0.04107 0.00000 0.04107 0.98582 D63 2.21393 -0.00009 0.05130 0.00000 0.05130 2.26523 D64 -0.93851 0.00035 0.05542 0.00000 0.05542 -0.88308 D65 -1.92182 0.00003 0.05336 0.00000 0.05337 -1.86845 D66 1.20893 0.00047 0.05749 0.00000 0.05749 1.26642 D67 0.16742 -0.00014 0.04700 0.00000 0.04700 0.21442 D68 -2.98502 0.00030 0.05112 0.00000 0.05112 -2.93389 D69 -0.00703 -0.00005 -0.00148 0.00000 -0.00148 -0.00851 D70 -3.13488 -0.00019 -0.00459 0.00000 -0.00459 -3.13948 D71 3.11413 0.00009 -0.00025 0.00000 -0.00025 3.11388 D72 -0.01372 -0.00005 -0.00336 0.00000 -0.00336 -0.01708 D73 3.03114 -0.00020 -0.02031 0.00000 -0.02031 3.01083 D74 -0.11576 -0.00009 -0.01742 0.00000 -0.01742 -0.13318 D75 -0.12486 -0.00006 -0.01706 0.00000 -0.01706 -0.14193 D76 3.01143 0.00005 -0.01417 0.00000 -0.01417 2.99726 D77 3.12968 0.00015 0.00509 0.00000 0.00509 3.13477 D78 -0.02211 0.00011 0.00497 0.00000 0.00497 -0.01714 D79 -0.00669 0.00004 0.00224 0.00000 0.00224 -0.00445 D80 3.12471 0.00001 0.00212 0.00000 0.00212 3.12683 D81 -3.13097 -0.00015 -0.00509 0.00000 -0.00509 -3.13606 D82 0.00364 -0.00011 -0.00497 0.00000 -0.00497 -0.00134 D83 0.00546 -0.00004 -0.00227 0.00000 -0.00227 0.00319 D84 3.14006 -0.00001 -0.00216 0.00000 -0.00216 3.13791 D85 0.00269 0.00001 -0.00011 0.00000 -0.00011 0.00258 D86 3.14104 -0.00005 -0.00146 0.00000 -0.00146 3.13957 D87 -3.12884 0.00004 0.00001 0.00000 0.00001 -3.12883 D88 0.00951 -0.00001 -0.00134 0.00000 -0.00134 0.00817 D89 -3.13812 -0.00010 -0.00387 0.00000 -0.00387 3.14120 D90 0.00263 -0.00005 -0.00202 0.00000 -0.00202 0.00062 D91 0.00670 -0.00005 -0.00252 0.00000 -0.00252 0.00418 D92 -3.13573 0.00000 -0.00067 0.00000 -0.00067 -3.13640 D93 3.13691 0.00010 0.00383 0.00000 0.00383 3.14075 D94 -0.00241 0.00007 0.00391 0.00000 0.00391 0.00150 D95 -0.00384 0.00005 0.00198 0.00000 0.00198 -0.00186 D96 3.14003 0.00002 0.00205 0.00000 0.00205 -3.14111 D97 -0.00026 -0.00000 0.00018 0.00000 0.00018 -0.00008 D98 -3.13481 -0.00004 0.00006 0.00000 0.00006 -3.13475 D99 3.13905 0.00003 0.00011 0.00000 0.00011 3.13916 D100 0.00450 -0.00000 -0.00001 0.00000 -0.00001 0.00448 D101 -3.12712 -0.00002 0.00410 0.00000 0.00411 -3.12302 D102 0.00837 0.00006 0.00575 0.00000 0.00575 0.01413 D103 -0.00446 -0.00013 -0.00074 0.00000 -0.00074 -0.00520 D104 3.13104 -0.00004 0.00091 0.00000 0.00091 3.13195 D105 0.01715 0.00001 -0.00830 0.00000 -0.00830 0.00885 D106 3.12563 0.00002 -0.00302 0.00000 -0.00301 3.12262 D107 -3.10526 0.00013 -0.00327 0.00000 -0.00327 -3.10853 D108 0.00323 0.00014 0.00201 0.00000 0.00201 0.00524 D109 -3.13753 -0.00006 -0.00354 0.00000 -0.00354 -3.14106 D110 0.00174 0.00002 -0.00079 0.00000 -0.00079 0.00095 D111 0.01019 -0.00014 -0.00519 0.00000 -0.00519 0.00500 D112 -3.13373 -0.00006 -0.00244 0.00000 -0.00244 -3.13617 D113 -3.14146 0.00016 0.00385 0.00000 0.00385 -3.13760 D114 -0.00582 0.00010 0.00464 0.00000 0.00464 -0.00117 D115 0.00247 0.00008 0.00110 0.00000 0.00110 0.00356 D116 3.13811 0.00002 0.00189 0.00000 0.00188 3.13999 D117 -0.00372 -0.00007 0.00014 0.00000 0.00014 -0.00358 D118 3.13161 -0.00007 0.00004 0.00000 0.00004 3.13165 D119 -3.13928 -0.00001 -0.00067 0.00000 -0.00067 -3.13995 D120 -0.00395 -0.00002 -0.00077 0.00000 -0.00077 -0.00472 D121 3.10979 -0.00004 0.00351 0.00000 0.00351 3.11330 D122 0.00090 -0.00004 -0.00173 0.00000 -0.00173 -0.00083 D123 -0.02568 -0.00004 0.00361 0.00000 0.00361 -0.02207 D124 -3.13457 -0.00004 -0.00162 0.00000 -0.00162 -3.13619 Item Value Threshold Converged? Maximum Force 0.001723 0.000002 NO RMS Force 0.000351 0.000001 NO Maximum Displacement 0.274319 0.000006 NO RMS Displacement 0.056419 0.000004 NO Predicted change in Energy=-1.961650D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.876005 8.143794 6.741324 2 9 0 -1.800877 10.939221 2.994514 3 9 0 2.388838 9.341681 -0.064087 4 8 0 1.194411 8.328876 4.464444 5 7 0 1.089720 11.300290 4.943234 6 7 0 2.381714 11.082606 5.301913 7 7 0 2.193385 12.995824 4.080353 8 7 0 -0.457932 7.306885 6.535074 9 7 0 3.519436 3.922681 12.100998 10 6 0 2.990167 12.130766 4.762128 11 6 0 1.004848 12.431271 4.210550 12 6 0 0.053089 10.330570 5.216846 13 6 0 0.064702 9.137551 4.226101 14 6 0 -1.246594 8.304279 4.412469 15 6 0 -1.252732 7.076562 3.503115 16 6 0 -1.402095 7.891376 5.845783 17 6 0 -2.148266 7.413086 8.108542 18 6 0 -0.857519 7.031067 7.825664 19 6 0 2.772631 4.450432 11.372575 20 6 0 0.071465 6.373921 8.746103 21 6 0 -0.240217 6.217030 10.106224 22 6 0 0.638544 5.587823 10.969885 23 6 0 1.863583 5.098675 10.488256 24 6 0 2.187848 5.252913 9.131925 25 6 0 1.299474 5.883221 8.276558 26 6 0 0.174147 9.634095 2.794232 27 6 0 1.246840 9.249906 1.988344 28 6 0 1.342744 9.730101 0.690955 29 6 0 0.405596 10.592797 0.143274 30 6 0 -0.665659 10.987907 0.937654 31 6 0 -0.758990 10.506639 2.232916 32 1 0 4.055574 12.277313 4.875249 33 1 0 0.064400 12.799932 3.823020 34 1 0 1.038165 7.886165 5.317441 35 1 0 -2.089919 8.950359 4.148734 36 1 0 -2.705623 7.291479 9.026172 37 1 0 -1.177367 6.599520 10.498574 38 1 0 0.387963 5.473935 12.019115 39 1 0 3.133563 4.875270 8.757969 40 1 0 1.548190 5.996356 7.226921 41 1 0 2.002135 8.581422 2.381340 42 1 0 0.516436 10.947469 -0.874722 43 1 0 -1.424425 11.667740 0.567284 44 1 0 -0.905528 10.852689 5.181440 45 1 0 0.202281 9.953513 6.231578 46 1 0 -0.382611 6.448400 3.706769 47 1 0 -2.155107 6.481898 3.662998 48 1 0 -1.223780 7.375702 2.452208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.796759 0.000000 3 F 8.687181 5.427788 0.000000 4 O 4.667626 4.236313 4.791661 0.000000 5 N 5.378064 3.504772 5.531467 3.011561 0.000000 6 N 6.192909 4.778987 5.641350 3.113530 1.358413 7 N 7.504777 4.621990 5.528775 4.788098 2.199426 8 N 2.567106 5.247182 7.469499 2.839404 4.569077 9 N 9.351233 12.667502 13.365369 9.117963 10.562491 10 C 7.363772 5.243886 5.606509 4.215177 2.081871 11 C 6.312551 3.402506 5.452845 4.114613 1.350240 12 C 3.960507 2.957432 5.858488 2.423944 1.445623 13 C 3.995205 2.871099 4.883542 1.409612 2.498476 14 C 2.846806 3.043148 5.859362 2.441683 3.836165 15 C 3.776241 3.934371 5.578237 2.912208 5.039931 16 C 1.743021 4.192627 7.169457 2.973441 4.317920 17 C 1.712549 6.221543 9.544457 5.029078 5.967754 18 C 2.547202 6.285189 8.838888 4.146388 5.506942 19 C 8.185139 11.541805 12.444631 8.078081 9.544065 20 C 3.979846 7.578153 9.581089 4.838953 6.306169 21 C 4.688534 8.678201 10.959498 6.192555 7.366460 22 C 6.063478 9.909327 11.785733 7.081181 8.316030 23 C 6.765792 10.183144 11.385558 6.867919 8.355008 24 C 6.301966 9.268864 10.066035 5.677486 7.437862 25 C 4.990166 7.941996 9.094724 4.530395 6.363936 26 C 5.206147 2.375751 3.627719 2.352475 2.869267 27 C 6.388439 3.626947 2.350544 2.642369 3.600019 28 C 7.544613 4.080528 1.347320 4.027984 4.539977 29 C 7.765358 3.621893 2.354047 4.941667 4.899815 30 C 6.830608 2.349844 3.611577 4.792552 4.384474 31 C 5.512761 1.361135 4.067206 3.679421 3.375416 32 H 8.283417 6.294892 5.982724 4.893379 3.123377 33 H 6.232344 2.761870 5.698431 4.656038 2.134265 34 H 4.173074 4.772557 5.736173 0.973658 3.434959 35 H 2.826659 2.317616 6.161189 3.357490 4.032804 36 H 2.444586 7.106721 10.620247 6.090634 6.866263 37 H 4.403076 8.690954 11.480725 6.710196 7.622251 38 H 6.755495 10.775147 12.843937 8.116286 9.192767 39 H 7.131971 9.712755 9.916254 5.841409 7.746636 40 H 4.941740 7.318568 8.065772 3.632780 5.792852 41 H 6.557227 4.516426 2.589912 2.248448 3.845523 42 H 8.796216 4.510100 2.596454 5.985263 5.856770 43 H 7.255622 2.562012 4.511114 5.761438 5.060127 44 H 3.695150 2.364695 6.375856 3.360574 2.058665 45 H 3.607045 3.932283 6.692591 2.597409 2.064264 46 H 4.277838 4.763010 5.501941 2.568513 5.218950 47 H 3.571790 4.521071 6.535821 3.908058 5.948513 48 H 4.660078 3.650453 4.821599 3.287139 5.192291 6 7 8 9 10 6 N 0.000000 7 N 2.277736 0.000000 8 N 4.882657 6.739374 0.000000 9 N 9.939138 12.182408 7.632287 0.000000 10 C 1.326735 1.359413 6.188906 11.023239 0.000000 11 C 2.214889 1.322230 5.813989 11.873433 2.082314 12 C 2.448528 3.602230 3.337894 10.023380 3.474752 13 C 3.210787 4.408946 2.992630 10.057040 4.219598 14 C 4.655624 5.827037 2.474314 10.051214 5.719652 15 C 5.700285 6.873616 3.142853 10.326864 6.718056 16 C 4.979653 6.488421 1.306979 8.893802 6.199895 17 C 6.470182 8.138993 2.311777 7.761796 7.736827 18 C 5.768614 7.675526 1.378902 6.862818 7.084975 19 C 8.999526 11.248811 6.480531 1.169118 10.135723 20 C 6.274663 8.373850 2.457506 5.399295 7.584995 21 C 7.323233 9.390718 3.740094 4.835095 8.600408 22 C 8.084378 10.235314 4.881084 3.514492 9.320755 23 C 7.935618 10.175213 5.088544 2.593404 9.138274 24 C 6.977958 9.245058 4.238231 3.515399 8.188023 25 C 6.087147 8.306403 2.854482 4.837177 7.364882 26 C 3.641428 4.127064 4.450767 11.420468 4.246875 27 C 3.953033 4.393672 5.230136 11.653745 4.362616 28 C 4.916265 4.782945 6.577852 12.986654 5.005161 29 C 5.545856 4.946850 7.238646 14.041851 5.511730 30 C 5.323740 4.699194 6.702550 13.858307 5.412743 31 C 4.428826 4.280839 5.370067 12.610807 4.805296 32 H 2.100280 2.148457 6.916061 11.058877 1.081372 33 H 3.241339 2.153409 6.148303 12.620134 3.144808 34 H 3.467362 5.382708 2.014076 8.239087 4.704820 35 H 5.086433 5.892127 3.325507 10.953579 6.024825 36 H 7.356884 9.000053 3.355282 7.717169 8.604812 37 H 7.731131 9.667897 4.089900 5.638544 8.992766 38 H 8.975134 11.084327 5.843796 3.495600 10.185712 39 H 7.144271 9.418462 4.873690 3.497451 8.284294 40 H 5.501850 7.701281 2.494127 5.651775 6.766498 41 H 3.863903 4.733938 4.992983 10.884751 4.386593 42 H 6.453553 5.617890 8.313141 15.057721 6.268461 43 H 6.102933 5.214788 7.454239 14.746330 6.107351 44 H 3.297474 3.925389 3.821700 10.746422 4.121376 45 H 2.624701 4.224680 2.744563 9.045691 3.830408 46 H 5.626885 7.045856 2.956683 9.595222 6.691689 47 H 6.665981 7.843137 3.436542 10.485698 7.719562 48 H 5.904366 6.775961 4.154642 11.292501 6.760452 11 12 13 14 15 11 C 0.000000 12 C 2.516232 0.000000 13 C 3.425304 1.550808 0.000000 14 C 4.705510 2.538121 1.564792 0.000000 15 C 5.854061 3.902641 2.550689 1.527825 0.000000 16 C 5.392402 2.909087 2.515515 1.499686 2.484818 17 C 7.093564 4.660427 4.790027 3.907454 4.703742 18 C 6.760152 4.303703 4.271372 3.663652 4.340817 19 C 10.868001 8.936718 8.965158 8.913438 9.221090 20 C 7.624561 5.301987 5.297935 4.923814 5.453084 21 C 8.655978 6.396347 6.572539 6.147215 6.735357 22 C 9.625776 7.478894 7.642544 7.343880 7.845120 23 C 9.690923 7.644500 7.665708 7.540841 7.900357 24 C 8.783408 6.757784 6.607970 6.586311 6.844472 25 C 7.713377 5.540237 5.340555 5.222563 5.542885 26 C 3.243488 2.523647 1.519468 2.530930 3.013216 27 C 3.888167 3.607784 2.533304 3.603860 3.642226 28 C 4.449499 4.744203 3.805491 4.752611 4.656824 29 C 4.503535 5.092559 4.347807 5.117917 5.138335 30 C 3.947878 4.388642 3.843323 4.428734 4.714326 31 C 3.275113 3.097468 2.554536 3.136654 3.690882 32 H 3.126093 4.463898 5.119234 6.641698 7.557028 33 H 1.081912 2.835601 3.684496 4.719858 5.881678 34 H 4.678067 2.637350 1.924739 2.492773 3.032399 35 H 4.658128 2.763752 2.164121 1.094610 2.151469 36 H 7.960859 5.599779 5.841520 4.943762 5.715001 37 H 8.849329 6.582659 6.879553 6.320733 7.012110 38 H 10.476581 8.364801 8.617287 8.279111 8.819441 39 H 9.072133 7.196469 6.937058 7.058842 7.190185 40 H 7.127541 5.006110 4.590508 4.588950 4.783172 41 H 4.377434 3.859844 2.732411 3.841423 3.757279 42 H 5.319794 6.140233 5.431230 6.168397 6.105681 43 H 4.444968 5.058607 4.691087 5.111746 5.452293 44 H 2.661594 1.092157 2.189913 2.683662 4.146861 45 H 3.296658 1.092754 2.169484 2.851030 4.223555 46 H 6.162271 4.188247 2.775127 2.165356 1.092325 47 H 6.758710 4.701367 3.506727 2.169832 1.092460 48 H 5.798045 4.243214 2.812649 2.169193 1.093037 16 17 18 19 20 16 C 0.000000 17 C 2.430147 0.000000 18 C 2.226348 1.375495 0.000000 19 C 7.733942 6.606546 5.693702 0.000000 20 C 3.589695 2.532500 1.463578 4.230184 0.000000 21 C 4.722791 3.010305 2.498934 3.715073 1.404169 22 C 5.977205 4.391489 3.769255 2.451559 2.425846 23 C 6.325851 5.207156 4.269418 1.424292 2.805893 24 C 5.536055 4.951318 3.760640 2.450808 2.425818 25 C 4.152087 3.775663 2.484648 3.715965 1.403305 26 C 3.851438 6.210345 5.758072 10.354248 6.787050 27 C 4.872606 7.235847 6.589831 10.650201 7.437748 28 C 6.122687 8.519173 7.939145 12.000687 8.818476 29 C 6.563843 8.948647 8.561571 13.016478 9.587451 30 C 5.849835 8.148565 7.945947 12.784678 9.099676 31 C 4.506217 6.784036 6.585449 11.518826 7.758261 32 H 7.068559 8.520711 7.769590 10.252866 8.105965 33 H 5.507822 7.230471 7.081730 11.577757 8.095086 34 H 2.496806 4.262323 3.258220 7.174767 3.870028 35 H 2.115306 4.248140 4.326927 9.801918 5.696087 36 H 3.489117 1.080499 2.219126 6.602152 2.938123 37 H 4.834031 2.704956 2.726349 4.580932 2.163707 38 H 6.867194 5.048301 4.643373 2.674362 3.409215 39 H 6.176562 5.895760 4.630917 2.673374 3.409184 40 H 3.768663 4.055634 2.686365 4.590815 2.152019 41 H 4.905844 7.168799 6.342073 9.924770 7.007907 42 H 7.627952 10.014566 9.639641 14.046287 10.661877 43 H 6.490299 8.688878 8.631582 13.655004 9.856739 44 H 3.075273 4.684357 4.647475 9.635762 5.806953 45 H 2.641073 3.937237 3.493562 7.957414 4.376463 46 H 2.774330 4.839810 4.186924 8.527133 5.060298 47 H 2.705218 4.542028 4.394669 9.372675 5.550427 48 H 3.437160 5.731509 5.396939 10.203012 6.503410 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.413015 1.404262 0.000000 24 C 2.788240 2.427056 1.403057 0.000000 25 C 2.414489 2.788924 2.413574 1.384973 0.000000 26 C 8.081662 9.133963 9.089677 7.963423 6.737307 27 C 8.792590 9.718484 9.479535 8.239672 7.132949 28 C 10.173236 11.104538 10.849354 9.592153 8.505394 29 C 10.900678 11.929774 11.803802 10.605971 9.440838 30 C 10.344320 11.467672 11.501918 10.400901 9.153091 31 C 8.981027 10.123362 10.211493 9.158702 7.882821 32 H 9.085370 9.673156 9.372487 8.423176 7.749155 33 H 9.105276 10.169653 10.342717 9.468422 8.318672 34 H 5.229983 6.114916 5.932010 4.775571 3.582798 35 H 6.810592 8.079557 8.405663 7.536749 6.159078 36 H 2.898133 4.226572 5.274819 5.302169 4.311138 37 H 1.085581 2.131478 3.391168 3.873726 3.403701 38 H 2.146148 1.084733 2.159121 3.409443 3.873641 39 H 3.873049 3.409608 2.157928 1.084820 2.147465 40 H 3.396687 3.873517 3.397295 2.142641 1.084619 41 H 8.384052 9.196962 8.824444 7.528869 6.521320 42 H 11.980432 13.001362 12.850699 11.634199 10.488359 43 H 11.050067 12.224375 12.344606 11.293875 10.015647 44 H 6.795989 7.975529 8.302948 7.518830 6.255989 45 H 5.400925 6.457640 6.666984 5.869423 4.685408 46 H 6.405219 7.384862 7.270193 6.121173 4.902224 47 H 6.726970 7.873655 8.040356 7.090898 5.794608 48 H 7.803453 8.900313 8.904759 7.795131 6.520534 26 27 28 29 30 26 C 0.000000 27 C 1.395609 0.000000 28 C 2.408030 1.386725 0.000000 29 C 2.828472 2.432145 1.386522 0.000000 30 C 2.446419 2.789668 2.382565 1.390949 0.000000 31 C 1.395404 2.379610 2.719915 2.393802 1.384931 32 H 5.136410 5.038690 5.599647 6.208987 6.281501 33 H 3.330612 4.167360 4.568135 4.304462 3.484503 34 H 3.188788 3.603639 4.989713 5.873500 5.630839 35 H 2.725467 3.986348 4.934310 4.996890 4.060931 36 H 7.253826 8.305926 9.581857 9.974179 9.124098 37 H 8.390001 9.237171 10.599098 11.210899 10.532378 38 H 10.121813 10.752301 12.138936 12.932078 12.422270 39 H 8.183563 8.277981 9.584004 10.693216 10.628064 40 H 5.896598 6.174065 7.530067 8.521199 8.328961 41 H 2.149450 1.082491 2.147478 3.406391 3.872018 42 H 3.911948 3.407691 2.148514 1.083694 2.164183 43 H 3.413275 3.873111 3.380379 2.164317 1.084008 44 H 2.889539 4.171026 5.145812 5.212457 4.252710 45 H 3.452270 4.426195 5.661190 6.125151 5.463417 46 H 3.360261 3.668314 4.779283 5.522300 5.324964 47 H 4.014539 4.694632 5.623062 5.987082 5.472666 48 H 2.677969 3.135565 3.902852 4.282025 3.956437 31 32 33 34 35 31 C 0.000000 32 H 5.770375 0.000000 33 H 2.909569 4.160503 0.000000 34 H 4.428424 5.346258 5.227487 0.000000 35 H 2.804236 7.025918 4.423392 3.504752 0.000000 36 H 7.763695 9.370298 8.067768 5.303233 5.188484 37 H 9.152142 9.552108 9.195114 5.779981 6.832251 38 H 11.064054 10.524835 10.997768 7.152206 8.953675 39 H 9.457303 8.409272 9.827195 5.029256 8.070697 40 H 7.113776 7.160150 7.750924 2.734523 5.606889 41 H 3.369317 4.908747 4.860976 3.167540 4.472661 42 H 3.387987 6.881580 5.069984 6.927241 6.001387 43 H 2.136654 6.997180 3.754767 6.551996 4.544649 44 H 2.972376 5.170671 2.564727 3.549184 2.467412 45 H 4.149613 4.699738 3.731256 2.410037 3.255570 46 H 4.333960 7.418831 6.368304 2.584576 3.061051 47 H 4.493642 8.580731 6.698461 3.860846 2.516642 48 H 3.172835 7.600558 5.741150 3.685990 2.471425 36 37 38 39 40 36 H 0.000000 37 H 2.232116 0.000000 38 H 4.672413 2.455452 0.000000 39 H 6.325037 4.958514 4.304857 0.000000 40 H 4.796829 4.300718 4.958243 2.472721 0.000000 41 H 8.245042 8.940170 10.254205 7.461708 5.510743 42 H 11.035199 12.293310 14.008109 11.683736 9.550636 43 H 9.609678 11.152507 13.145052 11.575847 9.238604 44 H 5.541166 6.814342 8.795335 8.052040 5.812804 45 H 4.832399 5.599995 7.320975 6.384639 4.296658 46 H 5.865425 6.839816 8.404668 6.352388 4.040272 47 H 5.451800 6.906150 8.792490 7.517314 5.162529 48 H 6.739432 8.083849 9.886361 8.062333 5.690720 41 42 43 44 45 41 H 0.000000 42 H 4.290387 0.000000 43 H 4.955550 2.522918 0.000000 44 H 4.631816 6.221580 4.714234 0.000000 45 H 4.466144 7.182350 6.137506 1.771595 0.000000 46 H 3.463172 6.483824 6.179260 4.673956 4.359195 47 H 4.830456 6.904301 6.083609 4.792800 4.920060 48 H 3.444606 5.182117 4.691991 4.431640 4.791910 46 47 48 46 H 0.000000 47 H 1.773353 0.000000 48 H 1.772394 1.769822 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2426492 0.0693839 0.0644817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.8243890747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.090954 -0.020970 0.017781 Rot= 0.999997 0.000588 0.000967 -0.002153 Ang= 0.28 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3065 1505. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1281 229. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28504231 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 -0.000099766 0.000064757 -0.000110595 2 9 -0.000002874 -0.000065185 0.000279882 3 9 -0.000128530 0.000050626 0.000083643 4 8 0.000063534 0.000005921 0.000337654 5 7 -0.000204961 0.000105522 -0.000661274 6 7 0.000104033 0.000096296 0.000337446 7 7 0.000026170 -0.000335266 -0.000039006 8 7 -0.000109457 0.000187059 0.000013477 9 7 -0.000132905 -0.000133715 -0.000159118 10 6 0.000210989 -0.000140926 -0.000091024 11 6 -0.000537183 0.000278655 0.000579784 12 6 0.000061770 0.000053873 0.000154082 13 6 -0.000080151 -0.000724958 -0.000488603 14 6 0.000131667 0.000661488 -0.000166675 15 6 -0.000425402 -0.000023423 0.000002368 16 6 -0.000066478 -0.000232270 -0.000042995 17 6 0.000164132 -0.000013664 -0.000088350 18 6 0.000001166 -0.000125727 0.000081748 19 6 0.000057550 0.000381718 0.000247721 20 6 -0.000105889 -0.000033827 0.000110486 21 6 0.000113940 -0.000040297 -0.000033727 22 6 -0.000117842 0.000022304 0.000022093 23 6 0.000249108 -0.000287253 -0.000085264 24 6 -0.000145160 0.000058980 -0.000035005 25 6 0.000152553 -0.000071550 -0.000000258 26 6 -0.000139026 0.000243462 -0.000016997 27 6 -0.000031486 0.000058763 -0.000077817 28 6 0.000261144 -0.000121047 -0.000148615 29 6 -0.000188549 0.000045434 0.000084419 30 6 0.000097978 0.000005256 -0.000107128 31 6 0.000240465 -0.000079951 0.000048416 32 1 0.000025455 -0.000058165 0.000006741 33 1 0.000056666 -0.000004974 -0.000122116 34 1 0.000272384 0.000004222 -0.000042340 35 1 -0.000099568 -0.000007974 0.000097203 36 1 0.000077906 0.000033482 -0.000008520 37 1 0.000021635 0.000042093 -0.000042524 38 1 0.000085055 -0.000041609 0.000011573 39 1 0.000024619 -0.000017464 0.000061141 40 1 -0.000064384 0.000045376 0.000044900 41 1 -0.000018461 0.000011248 0.000115492 42 1 0.000038009 -0.000022755 -0.000026110 43 1 -0.000025683 -0.000008651 0.000037606 44 1 -0.000006621 0.000157514 -0.000166417 45 1 -0.000084197 0.000006640 -0.000032046 46 1 0.000035149 0.000003410 0.000010696 47 1 0.000053988 -0.000008373 0.000007456 48 1 0.000187510 -0.000025079 0.000016499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724958 RMS 0.000177310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000459597 RMS 0.000123377 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 DE= -1.97D-04 DEPred=-1.96D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 8.4090D-02 6.6492D-01 Trust test= 1.01D+00 RLast= 2.22D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 ITU= 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00007 0.00253 0.00287 0.00477 0.00508 Eigenvalues --- 0.00682 0.00785 0.00974 0.01190 0.01343 Eigenvalues --- 0.01620 0.01804 0.01860 0.01905 0.02009 Eigenvalues --- 0.02043 0.02116 0.02119 0.02132 0.02164 Eigenvalues --- 0.02174 0.02188 0.02201 0.02210 0.02221 Eigenvalues --- 0.02230 0.02236 0.02245 0.02256 0.02386 Eigenvalues --- 0.02487 0.02725 0.03062 0.04034 0.04336 Eigenvalues --- 0.04546 0.04640 0.04856 0.05048 0.05395 Eigenvalues --- 0.05509 0.05592 0.05835 0.05932 0.06126 Eigenvalues --- 0.07583 0.07710 0.08809 0.09124 0.11960 Eigenvalues --- 0.12793 0.14622 0.15140 0.15801 0.15900 Eigenvalues --- 0.15975 0.15980 0.15999 0.16001 0.16006 Eigenvalues --- 0.16011 0.16043 0.16094 0.16299 0.17196 Eigenvalues --- 0.18678 0.18936 0.19017 0.20103 0.21294 Eigenvalues --- 0.22069 0.22476 0.22647 0.23122 0.23330 Eigenvalues --- 0.23445 0.24271 0.24432 0.24815 0.25004 Eigenvalues --- 0.25031 0.25279 0.25518 0.25748 0.26061 Eigenvalues --- 0.27907 0.29060 0.29562 0.30524 0.30585 Eigenvalues --- 0.31726 0.33169 0.33342 0.34310 0.34417 Eigenvalues --- 0.34509 0.34528 0.34688 0.35168 0.35287 Eigenvalues --- 0.35327 0.35398 0.35470 0.35490 0.35514 Eigenvalues --- 0.35895 0.36003 0.36121 0.36599 0.37091 Eigenvalues --- 0.37169 0.37603 0.38897 0.41074 0.41596 Eigenvalues --- 0.42272 0.43320 0.43867 0.44733 0.45357 Eigenvalues --- 0.45545 0.46671 0.46994 0.47029 0.47340 Eigenvalues --- 0.48086 0.48770 0.48940 0.49648 0.51107 Eigenvalues --- 0.51639 0.52600 0.52854 0.55217 0.56826 Eigenvalues --- 0.61850 0.63071 1.26675 Eigenvalue 1 is 7.30D-05 Eigenvector: D65 D67 D63 D66 D68 1 -0.41819 -0.41347 -0.41188 -0.29439 -0.28967 D64 D19 D18 D16 D17 1 -0.28808 0.15243 0.13322 0.11773 0.11538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-4.40533427D-05. 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 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.01656 0.00000 0.31443 0.39712 0.27189 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02044197 RMS(Int)= 0.00009048 Iteration 2 RMS(Cart)= 0.00024195 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29383 -0.00006 0.00070 0.00000 0.00070 3.29453 R2 3.23625 0.00021 0.00020 0.00000 0.00020 3.23645 R3 2.57217 0.00014 0.00009 0.00000 0.00009 2.57227 R4 2.54607 -0.00016 0.00036 0.00000 0.00036 2.54642 R5 2.66378 0.00031 0.00042 0.00000 0.00042 2.66420 R6 1.83995 -0.00008 0.00048 0.00000 0.00048 1.84043 R7 2.56703 0.00021 0.00074 0.00000 0.00074 2.56777 R8 2.55158 -0.00019 -0.00069 0.00000 -0.00069 2.55089 R9 2.73183 -0.00027 -0.00046 0.00000 -0.00046 2.73137 R10 2.50717 -0.00019 -0.00017 0.00000 -0.00017 2.50700 R11 2.56892 0.00007 -0.00016 0.00000 -0.00015 2.56876 R12 2.49865 0.00012 0.00013 0.00000 0.00012 2.49878 R13 2.46983 0.00002 -0.00023 0.00000 -0.00023 2.46961 R14 2.60575 -0.00003 0.00016 0.00000 0.00016 2.60591 R15 2.20931 -0.00012 -0.00016 0.00000 -0.00016 2.20916 R16 2.04350 0.00002 0.00012 0.00000 0.00012 2.04362 R17 2.04452 -0.00001 -0.00011 0.00000 -0.00011 2.04441 R18 2.93060 0.00010 0.00135 0.00000 0.00135 2.93195 R19 2.06388 0.00009 -0.00012 0.00000 -0.00012 2.06376 R20 2.06501 -0.00004 -0.00021 0.00000 -0.00021 2.06479 R21 2.95703 -0.00022 -0.00112 0.00000 -0.00112 2.95591 R22 2.87138 -0.00021 -0.00073 0.00000 -0.00073 2.87064 R23 2.88717 0.00002 0.00015 0.00000 0.00015 2.88732 R24 2.83400 0.00003 0.00107 0.00000 0.00107 2.83506 R25 2.06851 0.00005 0.00030 0.00000 0.00030 2.06881 R26 2.06420 0.00003 0.00018 0.00000 0.00018 2.06438 R27 2.06445 -0.00004 -0.00001 0.00000 -0.00001 2.06444 R28 2.06554 -0.00002 -0.00006 0.00000 -0.00006 2.06548 R29 2.59931 -0.00007 -0.00034 0.00000 -0.00034 2.59897 R30 2.04185 -0.00005 -0.00008 0.00000 -0.00008 2.04177 R31 2.76576 0.00020 0.00003 0.00000 0.00003 2.76580 R32 2.69152 -0.00011 -0.00020 0.00000 -0.00020 2.69132 R33 2.65349 -0.00005 -0.00025 0.00000 -0.00025 2.65324 R34 2.65186 0.00008 -0.00019 0.00000 -0.00019 2.65167 R35 2.61441 0.00003 0.00021 0.00000 0.00021 2.61462 R36 2.05145 -0.00002 -0.00002 0.00000 -0.00002 2.05143 R37 2.65367 0.00002 -0.00018 0.00000 -0.00018 2.65349 R38 2.04985 -0.00000 -0.00007 0.00000 -0.00007 2.04978 R39 2.65139 -0.00004 -0.00019 0.00000 -0.00019 2.65120 R40 2.61722 0.00002 0.00021 0.00000 0.00021 2.61743 R41 2.05001 0.00000 -0.00009 0.00000 -0.00009 2.04992 R42 2.04963 -0.00005 -0.00004 0.00000 -0.00004 2.04959 R43 2.63732 -0.00006 -0.00009 0.00000 -0.00009 2.63723 R44 2.63693 -0.00045 -0.00056 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1.90477 -0.00008 -0.00014 0.00000 -0.00014 1.90463 A32 1.88904 0.00011 -0.00118 0.00000 -0.00118 1.88786 A33 1.92617 -0.00007 -0.00042 0.00000 -0.00042 1.92575 A34 1.93224 0.00006 0.00054 0.00000 0.00054 1.93277 A35 1.93075 0.00003 -0.00013 0.00000 -0.00013 1.93062 A36 1.89406 -0.00000 -0.00001 0.00000 -0.00001 1.89404 A37 1.89182 -0.00005 -0.00069 0.00000 -0.00069 1.89113 A38 1.88763 0.00004 0.00071 0.00000 0.00071 1.88835 A39 1.98741 -0.00001 -0.00066 0.00000 -0.00065 1.98675 A40 2.13988 0.00027 -0.00211 0.00000 -0.00211 2.13777 A41 2.15589 -0.00026 0.00274 0.00000 0.00275 2.15864 A42 1.93166 0.00017 0.00049 0.00000 0.00049 1.93215 A43 2.10230 -0.00004 0.00035 0.00000 0.00035 2.10266 A44 2.24907 -0.00013 -0.00082 0.00000 -0.00082 2.24824 A45 1.99200 -0.00022 -0.00070 0.00000 -0.00070 1.99130 A46 2.08805 0.00011 0.00067 0.00000 0.00068 2.08872 A47 2.20309 0.00011 0.00004 0.00000 0.00004 2.20312 A48 2.11583 0.00006 -0.00024 0.00000 -0.00024 2.11558 A49 2.09673 0.00003 0.00046 0.00000 0.00046 2.09719 A50 2.07063 -0.00009 -0.00021 0.00000 -0.00021 2.07041 A51 2.11123 0.00006 0.00013 0.00000 0.00013 2.11136 A52 2.09709 -0.00008 -0.00053 0.00000 -0.00053 2.09656 A53 2.07482 0.00002 0.00040 0.00000 0.00040 2.07522 A54 2.09258 0.00002 0.00007 0.00000 0.00007 2.09265 A55 2.10001 0.00009 0.00034 0.00000 0.00034 2.10035 A56 2.09059 -0.00010 -0.00041 0.00000 -0.00041 2.09018 A57 2.09714 -0.00012 -0.00016 0.00000 -0.00016 2.09698 A58 2.09755 0.00018 0.00032 0.00000 0.00032 2.09787 A59 2.08849 -0.00006 -0.00016 0.00000 -0.00016 2.08833 A60 2.09304 0.00004 0.00005 0.00000 0.00005 2.09308 A61 2.09030 -0.00009 -0.00026 0.00000 -0.00026 2.09004 A62 2.09985 0.00005 0.00021 0.00000 0.00021 2.10006 A63 2.11040 0.00003 0.00014 0.00000 0.00014 2.11054 A64 2.08059 -0.00009 -0.00013 0.00000 -0.00013 2.08047 A65 2.09217 0.00006 -0.00001 0.00000 -0.00001 2.09216 A66 2.10547 0.00026 0.00043 0.00000 0.00043 2.10590 A67 2.13559 -0.00042 -0.00082 0.00000 -0.00082 2.13477 A68 2.04187 0.00016 0.00039 0.00000 0.00039 2.04226 A69 2.09218 -0.00004 -0.00025 0.00000 -0.00025 2.09193 A70 2.09054 -0.00009 -0.00031 0.00000 -0.00030 2.09023 A71 2.10047 0.00013 0.00056 0.00000 0.00056 2.10102 A72 2.06936 0.00007 -0.00005 0.00000 -0.00005 2.06932 A73 2.07464 0.00005 0.00002 0.00000 0.00002 2.07467 A74 2.13918 -0.00011 0.00002 0.00000 0.00002 2.13920 A75 2.06202 0.00003 0.00003 0.00000 0.00003 2.06205 A76 2.10083 -0.00007 -0.00007 0.00000 -0.00007 2.10076 A77 2.12033 0.00003 0.00003 0.00000 0.00003 2.12036 A78 2.07981 -0.00006 -0.00012 0.00000 -0.00012 2.07969 A79 2.12011 0.00007 0.00013 0.00000 0.00013 2.12024 A80 2.08324 -0.00002 -0.00001 0.00000 -0.00001 2.08324 A81 2.07776 -0.00033 -0.00067 0.00000 -0.00066 2.07710 A82 2.05381 0.00031 0.00077 0.00000 0.00078 2.05459 A83 2.15130 0.00002 -0.00008 0.00000 -0.00008 2.15122 A84 3.13976 0.00012 -0.00267 0.00000 -0.00267 3.13709 A85 3.13671 0.00037 0.00407 0.00000 0.00407 3.14077 D1 -0.00019 0.00002 0.00003 0.00000 0.00003 -0.00015 D2 3.13528 0.00012 -0.00127 0.00000 -0.00128 3.13400 D3 0.00484 -0.00002 0.00011 0.00000 0.00011 0.00495 D4 -3.11941 -0.00005 -0.00091 0.00000 -0.00091 -3.12032 D5 1.22478 -0.00009 -0.01238 0.00000 -0.01238 1.21240 D6 -0.87405 0.00011 -0.01214 0.00000 -0.01214 -0.88620 D7 -2.96528 -0.00021 -0.01437 0.00000 -0.01437 -2.97965 D8 0.01415 -0.00020 0.00062 0.00000 0.00062 0.01478 D9 3.04328 -0.00013 -0.00875 0.00000 -0.00875 3.03453 D10 -0.01725 0.00023 0.00031 0.00000 0.00031 -0.01694 D11 -3.13516 -0.00002 -0.00221 0.00000 -0.00221 -3.13737 D12 -3.03682 0.00021 0.01058 0.00000 0.01058 -3.02624 D13 0.12846 -0.00004 0.00806 0.00000 0.00806 0.13651 D14 -1.35725 0.00003 0.02075 0.00000 0.02075 -1.33650 D15 2.78797 0.00002 0.02280 0.00000 0.02280 2.81077 D16 0.74965 -0.00002 0.02206 0.00000 0.02206 0.77171 D17 1.64934 0.00010 0.00952 0.00000 0.00952 1.65886 D18 -0.48862 0.00009 0.01156 0.00000 0.01156 -0.47706 D19 -2.52694 0.00005 0.01082 0.00000 0.01082 -2.51612 D20 -0.00721 0.00013 -0.00138 0.00000 -0.00139 -0.00860 D21 3.12507 0.00009 0.00040 0.00000 0.00040 3.12547 D22 -0.00257 0.00000 0.00157 0.00000 0.00157 -0.00099 D23 -3.13466 0.00004 -0.00025 0.00000 -0.00025 -3.13491 D24 0.01171 -0.00014 -0.00106 0.00000 -0.00106 0.01065 D25 3.12827 0.00013 0.00160 0.00000 0.00161 3.12988 D26 -0.00455 -0.00001 -0.00016 0.00000 -0.00016 -0.00472 D27 -3.13996 -0.00012 0.00120 0.00000 0.00119 -3.13877 D28 0.00849 0.00000 0.00025 0.00000 0.00025 0.00874 D29 3.14022 0.00007 0.00158 0.00000 0.00158 -3.14139 D30 1.22931 -0.00011 -0.00320 0.00000 -0.00320 1.22611 D31 -2.94305 -0.00005 -0.00138 0.00000 -0.00138 -2.94443 D32 -0.82344 -0.00007 -0.00253 0.00000 -0.00253 -0.82597 D33 -2.94643 -0.00014 -0.00558 0.00000 -0.00558 -2.95200 D34 -0.83560 -0.00008 -0.00375 0.00000 -0.00375 -0.83935 D35 1.28401 -0.00010 -0.00491 0.00000 -0.00491 1.27911 D36 -0.86707 -0.00008 -0.00492 0.00000 -0.00492 -0.87199 D37 1.24376 -0.00002 -0.00310 0.00000 -0.00310 1.24066 D38 -2.91981 -0.00004 -0.00425 0.00000 -0.00425 -2.92406 D39 -0.98780 -0.00008 -0.00401 0.00000 -0.00401 -0.99181 D40 1.15346 -0.00015 -0.00457 0.00000 -0.00457 1.14889 D41 -3.07225 -0.00015 -0.00462 0.00000 -0.00461 -3.07687 D42 -3.09429 -0.00006 -0.00593 0.00000 -0.00593 -3.10023 D43 -0.95304 -0.00014 -0.00649 0.00000 -0.00649 -0.95953 D44 1.10444 -0.00013 -0.00653 0.00000 -0.00653 1.09790 D45 1.06633 0.00015 -0.00261 0.00000 -0.00261 1.06372 D46 -3.07560 0.00007 -0.00316 0.00000 -0.00317 -3.07876 D47 -1.01813 0.00008 -0.00321 0.00000 -0.00321 -1.02134 D48 0.01614 0.00014 0.00048 0.00000 0.00048 0.01661 D49 -3.10038 0.00015 0.00017 0.00000 0.00017 -3.10021 D50 2.10111 0.00012 0.00111 0.00000 0.00111 2.10222 D51 -1.01541 0.00014 0.00080 0.00000 0.00080 -1.01461 D52 -2.07464 -0.00017 -0.00196 0.00000 -0.00196 -2.07660 D53 1.09202 -0.00016 -0.00227 0.00000 -0.00227 1.08975 D54 1.01085 -0.00014 0.01238 0.00000 0.01238 1.02323 D55 3.10818 -0.00016 0.01244 0.00000 0.01244 3.12063 D56 -1.08272 -0.00005 0.01360 0.00000 0.01360 -1.06912 D57 -1.13049 0.00012 0.01094 0.00000 0.01094 -1.11955 D58 0.96684 0.00011 0.01100 0.00000 0.01100 0.97784 D59 3.05912 0.00021 0.01216 0.00000 0.01216 3.07128 D60 3.07939 0.00004 0.01349 0.00000 0.01349 3.09288 D61 -1.10646 0.00002 0.01355 0.00000 0.01355 -1.09291 D62 0.98582 0.00013 0.01471 0.00000 0.01471 1.00053 D63 2.26523 -0.00003 0.02487 0.00000 0.02487 2.29010 D64 -0.88308 0.00009 0.02341 0.00000 0.02341 -0.85967 D65 -1.86845 0.00001 0.02564 0.00000 0.02564 -1.84281 D66 1.26642 0.00013 0.02418 0.00000 0.02418 1.29060 D67 0.21442 -0.00002 0.02375 0.00000 0.02375 0.23817 D68 -2.93389 0.00010 0.02229 0.00000 0.02229 -2.91160 D69 -0.00851 0.00001 -0.00022 0.00000 -0.00022 -0.00873 D70 -3.13948 -0.00006 -0.00166 0.00000 -0.00165 -3.14113 D71 3.11388 0.00005 0.00093 0.00000 0.00093 3.11481 D72 -0.01708 -0.00002 -0.00051 0.00000 -0.00051 -0.01759 D73 3.01083 -0.00007 -0.00886 0.00000 -0.00886 3.00197 D74 -0.13318 -0.00002 -0.00764 0.00000 -0.00764 -0.14081 D75 -0.14193 0.00000 -0.00736 0.00000 -0.00736 -0.14929 D76 2.99726 0.00005 -0.00614 0.00000 -0.00614 2.99112 D77 3.13477 0.00005 0.00133 0.00000 0.00133 3.13610 D78 -0.01714 0.00002 0.00089 0.00000 0.00089 -0.01625 D79 -0.00445 -0.00000 0.00013 0.00000 0.00013 -0.00432 D80 3.12683 -0.00003 -0.00032 0.00000 -0.00032 3.12651 D81 -3.13606 -0.00005 -0.00138 0.00000 -0.00138 -3.13744 D82 -0.00134 -0.00002 -0.00099 0.00000 -0.00099 -0.00233 D83 0.00319 -0.00000 -0.00019 0.00000 -0.00019 0.00300 D84 3.13791 0.00002 0.00020 0.00000 0.00020 3.13811 D85 0.00258 0.00001 0.00022 0.00000 0.00022 0.00280 D86 3.13957 -0.00002 -0.00052 0.00000 -0.00052 3.13905 D87 -3.12883 0.00004 0.00066 0.00000 0.00066 -3.12817 D88 0.00817 0.00001 -0.00008 0.00000 -0.00008 0.00809 D89 3.14120 -0.00003 -0.00116 0.00000 -0.00116 3.14003 D90 0.00062 -0.00001 -0.00050 0.00000 -0.00050 0.00011 D91 0.00418 -0.00001 -0.00043 0.00000 -0.00043 0.00374 D92 -3.13640 0.00001 0.00023 0.00000 0.00023 -3.13618 D93 3.14075 0.00003 0.00110 0.00000 0.00110 -3.14133 D94 0.00150 0.00001 0.00086 0.00000 0.00086 0.00236 D95 -0.00186 0.00001 0.00044 0.00000 0.00044 -0.00142 D96 -3.14111 -0.00001 0.00020 0.00000 0.00020 -3.14091 D97 -0.00008 -0.00000 -0.00010 0.00000 -0.00010 -0.00017 D98 -3.13475 -0.00003 -0.00049 0.00000 -0.00049 -3.13524 D99 3.13916 0.00002 0.00015 0.00000 0.00015 3.13931 D100 0.00448 -0.00001 -0.00025 0.00000 -0.00025 0.00424 D101 -3.12302 -0.00002 -0.00067 0.00000 -0.00067 -3.12369 D102 0.01413 -0.00001 -0.00004 0.00000 -0.00004 0.01409 D103 -0.00520 -0.00004 -0.00040 0.00000 -0.00040 -0.00559 D104 3.13195 -0.00004 0.00024 0.00000 0.00024 3.13219 D105 0.00885 0.00002 -0.00121 0.00000 -0.00121 0.00764 D106 3.12262 0.00002 0.00076 0.00000 0.00076 3.12338 D107 -3.10853 0.00004 -0.00151 0.00000 -0.00151 -3.11004 D108 0.00524 0.00004 0.00046 0.00000 0.00046 0.00569 D109 -3.14106 0.00002 0.00034 0.00000 0.00035 -3.14072 D110 0.00095 0.00002 -0.00011 0.00000 -0.00011 0.00084 D111 0.00500 0.00001 -0.00029 0.00000 -0.00029 0.00471 D112 -3.13617 0.00001 -0.00075 0.00000 -0.00075 -3.13692 D113 -3.13760 0.00002 0.00012 0.00000 0.00012 -3.13748 D114 -0.00117 0.00000 -0.00017 0.00000 -0.00017 -0.00134 D115 0.00356 0.00002 0.00058 0.00000 0.00058 0.00414 D116 3.13999 0.00000 0.00029 0.00000 0.00029 3.14028 D117 -0.00358 -0.00003 -0.00052 0.00000 -0.00052 -0.00410 D118 3.13165 -0.00002 -0.00028 0.00000 -0.00028 3.13137 D119 -3.13995 -0.00001 -0.00022 0.00000 -0.00022 -3.14017 D120 -0.00472 0.00000 0.00002 0.00000 0.00002 -0.00471 D121 3.11330 -0.00001 0.00193 0.00000 0.00193 3.11523 D122 -0.00083 -0.00000 0.00001 0.00000 0.00001 -0.00082 D123 -0.02207 -0.00002 0.00170 0.00000 0.00170 -0.02037 D124 -3.13619 -0.00001 -0.00023 0.00000 -0.00023 -3.13642 Item Value Threshold Converged? Maximum Force 0.000460 0.000002 NO RMS Force 0.000123 0.000001 NO Maximum Displacement 0.093800 0.000006 NO RMS Displacement 0.020403 0.000004 NO Predicted change in Energy=-1.101973D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.892155 8.105508 6.727488 2 9 0 -1.796822 10.944675 3.005088 3 9 0 2.384745 9.348488 -0.065823 4 8 0 1.189473 8.318068 4.458742 5 7 0 1.096755 11.287669 4.949279 6 7 0 2.390842 11.050359 5.288939 7 7 0 2.210511 12.975438 4.085676 8 7 0 -0.459869 7.308705 6.533559 9 7 0 3.533017 3.968820 12.117400 10 6 0 3.005305 12.095536 4.750398 11 6 0 1.016408 12.425416 4.227311 12 6 0 0.054648 10.323149 5.219168 13 6 0 0.062460 9.132169 4.224819 14 6 0 -1.252701 8.305813 4.409787 15 6 0 -1.269958 7.084052 3.492458 16 6 0 -1.407942 7.882118 5.840570 17 6 0 -2.162000 7.378322 8.095425 18 6 0 -0.863429 7.018749 7.819901 19 6 0 2.785746 4.488128 11.383540 20 6 0 0.069924 6.372870 8.743918 21 6 0 -0.245029 6.212966 10.102798 22 6 0 0.638373 5.595840 10.970609 23 6 0 1.871643 5.122470 10.494531 24 6 0 2.199097 5.279561 9.139399 25 6 0 1.305959 5.897614 8.279876 26 6 0 0.173670 9.635350 2.795818 27 6 0 1.244349 9.251134 1.987355 28 6 0 1.340770 9.737316 0.692273 29 6 0 0.406168 10.605852 0.149632 30 6 0 -0.662771 11.001383 0.947123 31 6 0 -0.756523 10.514117 2.240091 32 1 0 4.073990 12.227676 4.850168 33 1 0 0.076133 12.808422 3.853682 34 1 0 1.038240 7.881380 5.316027 35 1 0 -2.093621 8.958419 4.153906 36 1 0 -2.722969 7.242849 9.008854 37 1 0 -1.188559 6.584094 10.490708 38 1 0 0.385571 5.479812 12.019034 39 1 0 3.151145 4.913889 8.769775 40 1 0 1.557482 6.013318 7.231210 41 1 0 1.997065 8.577538 2.376726 42 1 0 0.517280 10.964847 -0.866826 43 1 0 -1.419396 11.685835 0.580916 44 1 0 -0.900626 10.851040 5.181047 45 1 0 0.198144 9.943264 6.233545 46 1 0 -0.409684 6.442865 3.697868 47 1 0 -2.181295 6.500570 3.642360 48 1 0 -1.228926 7.389534 2.443813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808002 0.000000 3 F 8.691360 5.428058 0.000000 4 O 4.674620 4.234399 4.791882 0.000000 5 N 5.403663 3.502900 5.529068 3.011271 0.000000 6 N 6.217043 4.771129 5.618708 3.098053 1.358803 7 N 7.532103 4.620647 5.515439 4.782551 2.198824 8 N 2.566812 5.240023 7.470234 2.836196 4.556882 9 N 9.351267 12.653220 13.367509 9.113901 10.530095 10 C 7.389807 5.237462 5.579190 4.201378 2.082010 11 C 6.339507 3.405978 5.456266 4.117502 1.349874 12 C 3.984546 2.952353 5.857512 2.426195 1.445381 13 C 4.005887 2.868772 4.883586 1.409836 2.498157 14 C 2.845991 3.038559 5.860825 2.442695 3.834378 15 C 3.760361 3.926771 5.580850 2.916385 5.039252 16 C 1.743392 4.191711 7.170787 2.974233 4.320380 17 C 1.712653 6.226055 9.547797 5.033980 5.983370 18 C 2.547576 6.282240 8.840982 4.147291 5.505131 19 C 8.185526 11.527593 12.444751 8.072754 9.512422 20 C 3.980194 7.571018 9.582496 4.837346 6.293562 21 C 4.688466 8.670330 10.961207 6.192302 7.356069 22 C 6.063592 9.898977 11.787070 7.079452 8.298400 23 C 6.766307 10.170913 11.386114 6.863523 8.328262 24 C 6.302710 9.256925 10.066119 5.671015 7.407404 25 C 4.990879 7.932431 9.095219 4.524735 6.339506 26 C 5.215144 2.375072 3.627690 2.352106 2.866991 27 C 6.394684 3.626649 2.350643 2.642230 3.597534 28 C 7.550117 4.080602 1.347509 4.027834 4.537096 29 C 7.771669 3.622375 2.354177 4.941251 4.896774 30 C 6.838776 2.350426 3.611853 4.791916 4.381226 31 C 5.522595 1.361185 4.067369 3.678579 3.372346 32 H 8.309259 6.286243 5.942242 4.874289 3.123678 33 H 6.259943 2.775180 5.715186 4.665716 2.134172 34 H 4.182160 4.770932 5.738448 0.973912 3.426475 35 H 2.826382 2.313674 6.165552 3.358821 4.029457 36 H 2.444879 7.113822 10.624133 6.096458 6.887017 37 H 4.402132 8.684420 11.482627 6.711654 7.619299 38 H 6.755607 10.764701 12.845510 8.115415 9.177060 39 H 7.132941 9.699710 9.915686 5.832803 7.709850 40 H 4.942699 7.309566 8.065632 3.624069 5.765263 41 H 6.561738 4.515723 2.590503 2.248182 3.843617 42 H 8.801913 4.510786 2.596468 5.984895 5.853809 43 H 7.264166 2.562885 4.511425 5.760694 5.056891 44 H 3.727682 2.355150 6.370319 3.362467 2.057642 45 H 3.629225 3.925003 6.694552 2.602676 2.065010 46 H 4.255073 4.761343 5.515147 2.579266 5.225659 47 H 3.549530 4.505997 6.535287 3.915591 5.947265 48 H 4.650680 3.643703 4.816055 3.281884 5.184748 6 7 8 9 10 6 N 0.000000 7 N 2.277343 0.000000 8 N 4.865759 6.725691 0.000000 9 N 9.903567 12.139885 7.633954 0.000000 10 C 1.326645 1.359331 6.172588 10.981563 0.000000 11 C 2.215153 1.322296 5.803353 11.836420 2.082823 12 C 2.447755 3.600998 3.328547 10.003107 3.473828 13 C 3.198932 4.405020 2.987998 10.049766 4.209289 14 C 4.645519 5.822738 2.476533 10.055839 5.710397 15 C 5.688620 6.868333 3.155157 10.351950 6.706360 16 C 4.977229 6.489588 1.306859 8.895256 6.198235 17 C 6.487572 8.156264 2.311173 7.761070 7.755150 18 C 5.766275 7.673049 1.378989 6.862894 7.082564 19 C 8.964541 11.208218 6.481665 1.169036 10.095516 20 C 6.261186 8.359141 2.458079 5.399338 7.570573 21 C 7.315833 9.379043 3.739821 4.834092 8.591710 22 C 8.068724 10.214323 4.881337 3.513017 9.302658 23 C 7.906177 10.141862 5.089683 2.593217 9.105158 24 C 6.940095 9.206887 4.240038 3.516515 8.146829 25 C 6.055861 8.276782 2.856387 4.838040 7.332068 26 C 3.624052 4.119300 4.448074 11.414319 4.229782 27 C 3.930918 4.382563 5.229280 11.651552 4.338894 28 C 4.894494 4.770437 6.577316 12.985185 4.979986 29 C 5.527114 4.935892 7.237108 14.037623 5.490148 30 C 5.308325 4.690752 6.699650 13.850512 5.396004 31 C 4.414627 4.274058 5.366241 12.601679 4.791020 32 H 2.100377 2.148523 6.898258 11.014265 1.081436 33 H 3.241701 2.153435 6.141329 12.584818 3.145211 34 H 3.445677 5.370047 2.013622 8.233512 4.684911 35 H 5.076901 5.887839 3.324674 10.953192 6.016340 36 H 7.381460 9.024382 3.354555 7.714901 8.631114 37 H 7.734212 9.665784 4.088407 5.637293 8.995312 38 H 8.963609 11.065848 5.843804 3.492734 10.171720 39 H 7.095812 9.370920 4.875984 3.499368 8.231204 40 H 5.462480 7.667591 2.496888 5.653102 6.726366 41 H 3.840688 4.723091 4.992567 10.884859 4.362015 42 H 6.435137 5.606851 8.311913 15.054209 6.246754 43 H 6.089928 5.207940 7.450767 14.736662 6.093473 44 H 3.299262 3.923273 3.817289 10.730105 4.121956 45 H 2.631703 4.225759 2.732013 9.024141 3.835642 46 H 5.621694 7.049136 2.965357 9.620515 6.687500 47 H 6.657044 7.836351 3.460552 10.530405 7.709229 48 H 5.882100 6.762230 4.162212 11.311749 6.737618 11 12 13 14 15 11 C 0.000000 12 C 2.515609 0.000000 13 C 3.428629 1.551523 0.000000 14 C 4.706727 2.536513 1.564201 0.000000 15 C 5.856420 3.902289 2.550779 1.527905 0.000000 16 C 5.396446 2.912720 2.517014 1.500252 2.483864 17 C 7.108990 4.675296 4.796436 3.907812 4.697834 18 C 6.758146 4.304153 4.271818 3.665643 4.346987 19 C 10.832484 8.916605 8.957159 8.917231 9.244282 20 C 7.611102 5.294223 5.294907 4.926489 5.466159 21 C 8.643327 6.390090 6.570155 6.148640 6.745804 22 C 9.605107 7.467748 7.638258 7.346053 7.859978 23 C 9.661392 7.627450 7.658990 7.544489 7.921269 24 C 8.751606 6.738297 6.600069 6.591080 6.868659 25 C 7.688908 5.524406 5.334053 5.227212 5.564383 26 C 3.247129 2.521876 1.519079 2.531225 3.013054 27 C 3.891713 3.606830 2.533231 3.605145 3.644629 28 C 4.452818 4.742372 3.805149 4.753441 4.657977 29 C 4.506736 5.089566 4.347071 5.117710 5.136824 30 C 3.950588 4.384639 3.842292 4.427658 4.710933 31 C 3.278016 3.093439 2.553362 3.135344 3.687463 32 H 3.126637 4.463014 5.105448 6.629373 7.540427 33 H 1.081854 2.835771 3.694965 4.727424 5.891592 34 H 4.672691 2.634211 1.925450 2.499965 3.047773 35 H 4.658083 2.759045 2.164233 1.094768 2.151555 36 H 7.981546 5.618284 5.849370 4.943985 5.706757 37 H 8.843814 6.581430 6.878888 6.320286 7.016558 38 H 10.457070 8.354975 8.613588 8.280752 8.832716 39 H 9.034053 7.173228 6.927517 7.064595 7.218437 40 H 7.101490 4.988132 4.582653 4.594898 4.808239 41 H 4.380926 3.860001 2.732354 3.842935 3.761489 42 H 5.322840 6.137192 5.430508 6.168140 6.103946 43 H 4.447058 5.054018 4.689897 5.110048 5.447552 44 H 2.657685 1.092095 2.190074 2.682719 4.144628 45 H 3.294785 1.092641 2.170545 2.848208 4.224214 46 H 6.172921 4.193633 2.780818 2.165198 1.092422 47 H 6.758052 4.700837 3.506994 2.170284 1.092454 48 H 5.795041 4.237482 2.806499 2.169145 1.093004 16 17 18 19 20 16 C 0.000000 17 C 2.430388 0.000000 18 C 2.227028 1.375316 0.000000 19 C 7.735032 6.606445 5.693860 0.000000 20 C 3.590453 2.532383 1.463597 4.230313 0.000000 21 C 4.722820 3.010378 2.498664 3.714965 1.404037 22 C 5.977607 4.391585 3.769223 2.451275 2.425915 23 C 6.326982 5.207193 4.269677 1.424188 2.806125 24 C 5.537717 4.951146 3.760973 2.450855 2.425924 25 C 4.153761 3.775349 2.484907 3.716067 1.403205 26 C 3.853029 6.215735 5.758783 10.347261 6.784868 27 C 4.874025 7.240108 6.591272 10.646616 7.437394 28 C 6.123899 8.522964 7.940540 11.997713 8.818363 29 C 6.564792 8.952546 8.562255 13.011135 9.586081 30 C 5.850718 8.153065 7.945861 12.776289 9.096702 31 C 4.507240 6.789221 6.585082 11.509252 7.754528 32 H 7.065150 8.540229 7.767261 10.210051 8.091514 33 H 5.515312 7.244833 7.080535 11.544178 8.082745 34 H 2.501790 4.268449 3.260347 7.168169 3.868291 35 H 2.115045 4.246994 4.326108 9.800987 5.695104 36 H 3.489410 1.080458 2.218494 6.601028 2.937228 37 H 4.832885 2.704766 2.725407 4.580975 2.163255 38 H 6.867400 5.048679 4.643387 2.673599 3.409336 39 H 6.178665 5.895565 4.631361 2.673304 3.409283 40 H 3.770946 4.055201 2.686682 4.590935 2.151834 41 H 4.906719 7.172131 6.343532 9.923104 7.008249 42 H 7.628817 10.018166 9.640398 14.041556 10.660806 43 H 6.490944 8.693330 8.630973 13.645032 9.852932 44 H 3.083316 4.705788 4.653105 9.620131 5.804311 45 H 2.642398 3.951684 3.492313 7.935783 4.366478 46 H 2.767515 4.825371 4.186727 8.549932 5.069274 47 H 2.709036 4.538789 4.411023 9.415269 5.577650 48 H 3.436952 5.728130 5.401240 10.220297 6.512445 21 22 23 24 25 21 C 0.000000 22 C 1.383597 0.000000 23 C 2.413076 1.404167 0.000000 24 C 2.788034 2.426772 1.402956 0.000000 25 C 2.414136 2.788689 2.413617 1.385087 0.000000 26 C 8.079602 9.130214 9.084018 7.957152 6.732580 27 C 8.792561 9.717368 9.476889 8.236302 7.130618 28 C 10.173189 11.103575 10.847253 9.589695 8.503896 29 C 10.898946 11.926764 11.799663 10.601881 9.438114 30 C 10.340687 11.462249 11.495124 10.394370 9.148421 31 C 8.976841 10.117170 10.203573 9.150777 7.876860 32 H 9.078589 9.656320 9.337726 8.377890 7.713273 33 H 9.091459 10.148305 10.314969 9.440843 8.298369 34 H 5.229107 6.112110 5.926470 4.768147 3.576507 35 H 6.807652 8.077015 8.404841 7.537677 6.160301 36 H 2.897854 4.226079 5.273870 5.300781 4.309678 37 H 1.085569 2.131815 3.391342 3.873507 3.403183 38 H 2.146423 1.084696 2.158753 3.408999 3.873368 39 H 3.872796 3.409216 2.157641 1.084773 2.147656 40 H 3.396310 3.873262 3.397289 2.142721 1.084597 41 H 8.385127 9.197358 8.823377 7.526700 6.519723 42 H 11.978904 12.998684 12.847105 11.630801 10.486230 43 H 11.045255 12.217536 12.336469 11.286340 10.010247 44 H 6.794496 7.968982 8.290664 7.504546 6.245653 45 H 5.392832 6.444663 6.648057 5.847900 4.667120 46 H 6.411169 7.396529 7.289892 6.145671 4.922959 47 H 6.750488 7.903942 8.079463 7.134153 5.833614 48 H 7.811044 8.911251 8.920043 7.812439 6.535373 26 27 28 29 30 26 C 0.000000 27 C 1.395560 0.000000 28 C 2.407784 1.386689 0.000000 29 C 2.828115 2.432084 1.386469 0.000000 30 C 2.446089 2.789724 2.382644 1.391068 0.000000 31 C 1.395107 2.379598 2.719889 2.393802 1.384912 32 H 5.114001 5.006234 5.564214 6.178857 6.258951 33 H 3.346188 4.183564 4.585358 4.322063 3.501350 34 H 3.189881 3.605380 4.991505 5.874853 5.631623 35 H 2.728232 3.990197 4.938079 4.999719 4.062571 36 H 7.260605 8.311093 9.586545 9.979334 9.130306 37 H 8.389109 9.237919 10.599511 11.209618 10.529430 38 H 10.118355 10.751510 12.138133 12.929015 12.416681 39 H 8.175922 8.273378 9.580655 10.688321 10.620613 40 H 5.891244 6.170861 7.528136 8.518547 8.324666 41 H 2.149272 1.082554 2.147834 3.406605 3.872146 42 H 3.911597 3.407608 2.148432 1.083702 2.164317 43 H 3.412937 3.873161 3.380480 2.164499 1.084003 44 H 2.884672 4.166568 5.139390 5.204130 4.243263 45 H 3.451576 4.427609 5.661600 6.123422 5.459583 46 H 3.368375 3.680768 4.790730 5.530466 5.330172 47 H 4.011152 4.694644 5.620007 5.978918 5.461459 48 H 2.671119 3.129057 3.896576 4.275688 3.950451 31 32 33 34 35 31 C 0.000000 32 H 5.751751 0.000000 33 H 2.925889 4.160902 0.000000 34 H 4.428754 5.321944 5.228751 0.000000 35 H 2.805480 7.015145 4.429502 3.509857 0.000000 36 H 7.770730 9.399033 8.086183 5.309556 5.187463 37 H 9.149011 9.558250 9.186501 5.780909 6.827270 38 H 11.057863 10.513361 10.976213 7.150092 8.950270 39 H 9.448238 8.349039 9.795270 5.019835 8.072920 40 H 7.107959 7.114803 7.731463 2.725288 5.610167 41 H 3.369162 4.873914 4.875628 3.169143 4.476287 42 H 3.388018 6.850470 5.086902 6.928697 6.004191 43 H 2.136630 6.978352 3.769325 6.552491 4.545287 44 H 2.963698 5.172177 2.558769 3.549127 2.461762 45 H 4.145472 4.706852 3.726629 2.408105 3.247616 46 H 4.338260 7.409127 6.385969 2.604659 3.061311 47 H 4.483848 8.566629 6.702957 3.882423 2.512049 48 H 3.166653 7.570937 5.749370 3.692095 2.476594 36 37 38 39 40 36 H 0.000000 37 H 2.232546 0.000000 38 H 4.672526 2.456238 0.000000 39 H 6.323482 4.958248 4.304225 0.000000 40 H 4.795208 4.300099 4.957949 2.472992 0.000000 41 H 8.248953 8.941963 10.255092 7.458237 5.507674 42 H 11.039997 12.292049 14.005297 11.679701 9.548709 43 H 9.616109 11.148319 13.137853 11.567476 9.233941 44 H 5.567053 6.817788 8.789907 8.034026 5.800778 45 H 4.850513 5.597357 7.309543 6.359818 4.276402 46 H 5.847891 6.838806 8.414375 6.382908 4.066788 47 H 5.444597 6.920431 8.820397 7.565901 5.205354 48 H 6.734496 8.087204 9.896388 8.082798 5.707645 41 42 43 44 45 41 H 0.000000 42 H 4.290645 0.000000 43 H 4.955668 2.523191 0.000000 44 H 4.629215 6.212904 4.703957 0.000000 45 H 4.469494 7.180582 6.132309 1.771752 0.000000 46 H 3.477741 6.491842 6.182527 4.676842 4.364849 47 H 4.834699 6.895277 6.069589 4.788973 4.922206 48 H 3.438440 5.176141 4.686670 4.425184 4.787498 46 47 48 46 H 0.000000 47 H 1.773420 0.000000 48 H 1.772002 1.770248 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2424888 0.0695937 0.0644592 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.4406774848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.036016 -0.009419 0.007019 Rot= 1.000000 0.000236 0.000412 -0.000835 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2345 81. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2381. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3564 3373. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28505300 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 -0.000075159 0.000021432 -0.000005173 2 9 -0.000040421 0.000118718 0.000029736 3 9 -0.000232335 0.000099800 0.000147596 4 8 -0.000305495 -0.000059720 0.000478890 5 7 0.000089758 -0.000409123 -0.000523353 6 7 -0.000110569 0.000253667 0.000464872 7 7 0.000002756 0.000099956 0.000025976 8 7 0.000141300 0.000036380 -0.000147073 9 7 0.000120717 -0.000095425 -0.000088688 10 6 0.000100379 -0.000182385 -0.000268030 11 6 -0.000160191 0.000257477 0.000254496 12 6 0.000195988 -0.000064168 0.000178968 13 6 0.000036392 -0.000349360 0.000056886 14 6 0.000116672 0.000172454 0.000011420 15 6 -0.000204851 -0.000062452 -0.000024232 16 6 -0.000087990 0.000067730 0.000085134 17 6 0.000025079 0.000021493 0.000020068 18 6 -0.000057581 -0.000001593 -0.000167326 19 6 -0.000282091 0.000174122 0.000263484 20 6 -0.000061848 0.000012747 0.000062892 21 6 0.000069682 -0.000114587 0.000091149 22 6 -0.000199462 0.000091645 0.000029272 23 6 0.000320116 -0.000146800 -0.000183669 24 6 -0.000179960 0.000108535 -0.000140751 25 6 0.000250741 -0.000104060 -0.000036945 26 6 -0.000110877 0.000019254 -0.000094083 27 6 -0.000017194 0.000018956 -0.000026001 28 6 0.000389777 -0.000204387 -0.000216645 29 6 -0.000238066 0.000145622 0.000131042 30 6 0.000093680 0.000027911 -0.000126761 31 6 0.000082116 -0.000085616 -0.000057154 32 1 -0.000028454 -0.000034680 0.000029930 33 1 0.000003905 0.000016947 -0.000096083 34 1 0.000101096 0.000144734 -0.000337772 35 1 0.000038260 -0.000088285 0.000017394 36 1 0.000008424 0.000019058 0.000000622 37 1 0.000024069 0.000040028 0.000016094 38 1 0.000034108 -0.000021397 0.000031165 39 1 0.000044582 -0.000007455 0.000011703 40 1 -0.000033113 0.000028615 0.000020633 41 1 -0.000017439 0.000049638 0.000076469 42 1 0.000029819 -0.000016013 -0.000017843 43 1 -0.000027186 -0.000015939 0.000009896 44 1 0.000022444 0.000070320 -0.000010059 45 1 -0.000038510 -0.000051497 0.000037903 46 1 0.000043337 0.000042666 -0.000003926 47 1 0.000055847 -0.000007193 0.000022832 48 1 0.000067745 -0.000037771 -0.000034956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523353 RMS 0.000145591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000447445 RMS 0.000085136 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 13 14 15 16 17 18 19 20 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 DE= -1.07D-05 DEPred=-1.10D-05 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 9.05D-02 DXNew= 1.4142D-01 2.7150D-01 Trust test= 9.70D-01 RLast= 9.05D-02 DXMaxT set to 1.41D-01 ITU= 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00018 0.00254 0.00297 0.00483 0.00573 Eigenvalues --- 0.00704 0.00853 0.01024 0.01267 0.01359 Eigenvalues --- 0.01628 0.01804 0.01855 0.01913 0.02011 Eigenvalues --- 0.02043 0.02116 0.02118 0.02132 0.02162 Eigenvalues --- 0.02175 0.02190 0.02201 0.02210 0.02221 Eigenvalues --- 0.02230 0.02236 0.02246 0.02258 0.02397 Eigenvalues --- 0.02493 0.02773 0.03067 0.04082 0.04347 Eigenvalues --- 0.04528 0.04653 0.04946 0.05194 0.05424 Eigenvalues --- 0.05532 0.05639 0.05889 0.06115 0.06194 Eigenvalues --- 0.07656 0.07744 0.08823 0.09199 0.11954 Eigenvalues --- 0.12790 0.14518 0.15045 0.15800 0.15899 Eigenvalues --- 0.15975 0.15977 0.15999 0.16001 0.16006 Eigenvalues --- 0.16011 0.16050 0.16094 0.16299 0.17210 Eigenvalues --- 0.18598 0.18927 0.19057 0.20164 0.21240 Eigenvalues --- 0.22077 0.22498 0.22733 0.23098 0.23354 Eigenvalues --- 0.23473 0.24255 0.24426 0.24843 0.25003 Eigenvalues --- 0.25033 0.25246 0.25576 0.25835 0.26118 Eigenvalues --- 0.28058 0.29245 0.29594 0.30536 0.30662 Eigenvalues --- 0.31810 0.33096 0.33377 0.34309 0.34425 Eigenvalues --- 0.34517 0.34531 0.34700 0.35162 0.35300 Eigenvalues --- 0.35327 0.35399 0.35471 0.35492 0.35515 Eigenvalues --- 0.35908 0.36008 0.36115 0.36784 0.37167 Eigenvalues --- 0.37266 0.37904 0.38936 0.41260 0.41662 Eigenvalues --- 0.42267 0.43176 0.43897 0.44789 0.45388 Eigenvalues --- 0.45565 0.46671 0.47001 0.47026 0.47390 Eigenvalues --- 0.48104 0.48883 0.48977 0.49629 0.51065 Eigenvalues --- 0.51671 0.52316 0.52943 0.55210 0.56800 Eigenvalues --- 0.61933 0.63060 1.26797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.08447402D-05. DidBck=T Rises=F RFO-DIIS coefs: -2.00000 1.42969 -0.33709 0.45119 1.46606 RFO-DIIS coefs: 0.23341 -0.46937 0.03998 -0.03236 0.21849 Iteration 1 RMS(Cart)= 0.01633217 RMS(Int)= 0.00011268 Iteration 2 RMS(Cart)= 0.00016735 RMS(Int)= 0.00000974 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29453 0.00001 -0.00054 -0.00001 -0.00055 3.29398 R2 3.23645 0.00006 0.00032 -0.00007 0.00025 3.23670 R3 2.57227 0.00008 0.00002 0.00011 0.00013 2.57240 R4 2.54642 -0.00029 -0.00094 0.00000 -0.00094 2.54549 R5 2.66420 -0.00019 -0.00062 -0.00033 -0.00094 2.66326 R6 1.84043 -0.00038 -0.00002 -0.00052 -0.00054 1.83989 R7 2.56777 -0.00005 -0.00037 0.00009 -0.00027 2.56750 R8 2.55089 0.00017 0.00012 0.00004 0.00018 2.55107 R9 2.73137 -0.00005 -0.00108 0.00079 -0.00029 2.73109 R10 2.50700 -0.00002 0.00007 -0.00008 -0.00001 2.50698 R11 2.56876 0.00008 -0.00005 0.00023 0.00017 2.56893 R12 2.49878 0.00007 -0.00085 0.00088 0.00003 2.49880 R13 2.46961 -0.00007 0.00003 0.00010 0.00013 2.46973 R14 2.60591 -0.00008 -0.00006 -0.00007 -0.00013 2.60578 R15 2.20916 0.00006 0.00021 -0.00015 0.00005 2.20921 R16 2.04362 -0.00003 -0.00000 -0.00007 -0.00007 2.04355 R17 2.04441 0.00004 0.00011 0.00011 0.00021 2.04462 R18 2.93195 0.00003 -0.00052 0.00072 0.00020 2.93215 R19 2.06376 0.00001 -0.00033 0.00024 -0.00009 2.06367 R20 2.06479 0.00005 0.00018 -0.00005 0.00013 2.06492 R21 2.95591 -0.00023 -0.00129 0.00088 -0.00041 2.95550 R22 2.87064 0.00018 0.00060 -0.00025 0.00035 2.87099 R23 2.88732 0.00008 0.00040 -0.00026 0.00014 2.88746 R24 2.83506 -0.00017 -0.00030 -0.00007 -0.00037 2.83469 R25 2.06881 -0.00009 -0.00004 -0.00021 -0.00025 2.06856 R26 2.06438 0.00001 0.00008 -0.00005 0.00003 2.06441 R27 2.06444 -0.00004 -0.00018 -0.00005 -0.00023 2.06421 R28 2.06548 0.00003 0.00005 0.00003 0.00008 2.06556 R29 2.59897 0.00006 0.00013 -0.00006 0.00007 2.59904 R30 2.04177 -0.00001 -0.00002 -0.00001 -0.00003 2.04174 R31 2.76580 0.00012 -0.00013 0.00045 0.00031 2.76611 R32 2.69132 -0.00003 -0.00038 0.00004 -0.00034 2.69098 R33 2.65324 0.00008 0.00005 0.00012 0.00017 2.65342 R34 2.65167 0.00014 0.00006 0.00036 0.00042 2.65209 R35 2.61462 -0.00009 -0.00024 -0.00007 -0.00031 2.61431 R36 2.05143 0.00000 -0.00002 -0.00001 -0.00003 2.05139 R37 2.65349 0.00012 0.00009 0.00029 0.00038 2.65387 R38 2.04978 0.00003 0.00010 -0.00001 0.00009 2.04987 R39 2.65120 0.00007 -0.00007 0.00019 0.00012 2.65132 R40 2.61743 -0.00010 -0.00011 -0.00019 -0.00031 2.61713 R41 2.04992 0.00004 0.00014 0.00000 0.00014 2.05007 R42 2.04959 -0.00003 0.00003 -0.00012 -0.00009 2.04950 R43 2.63723 -0.00001 -0.00009 0.00010 0.00001 2.63723 R44 2.63637 0.00005 0.00014 -0.00015 -0.00002 2.63635 R45 2.62046 0.00004 0.00014 -0.00008 0.00006 2.62053 R46 2.04573 -0.00001 0.00010 -0.00007 0.00002 2.04575 R47 2.62005 0.00013 -0.00005 0.00050 0.00045 2.62049 R48 2.62874 -0.00013 -0.00004 -0.00033 -0.00037 2.62837 R49 2.04790 0.00001 0.00002 0.00005 0.00007 2.04797 R50 2.61711 0.00004 -0.00004 0.00023 0.00020 2.61730 R51 2.04847 0.00000 0.00003 -0.00002 0.00001 2.04848 A1 1.55978 -0.00012 -0.00005 -0.00012 -0.00018 1.55960 A2 1.85546 0.00009 0.00156 -0.00055 0.00100 1.85647 A3 1.91514 0.00002 0.00027 -0.00001 0.00022 1.91536 A4 2.12167 -0.00009 0.00070 -0.00089 -0.00027 2.12140 A5 2.23877 0.00009 0.00001 0.00138 0.00131 2.24008 A6 1.77424 0.00003 -0.00004 0.00016 0.00014 1.77438 A7 1.77867 -0.00000 0.00055 -0.00028 0.00026 1.77893 A8 1.95476 -0.00006 0.00000 -0.00022 -0.00023 1.95453 A9 2.02380 0.00002 -0.00039 0.00015 -0.00024 2.02355 A10 2.11358 -0.00005 0.00001 -0.00016 -0.00014 2.11344 A11 2.14578 0.00004 0.00037 -0.00002 0.00035 2.14613 A12 1.93278 -0.00006 -0.00034 -0.00000 -0.00031 1.93247 A13 2.13511 0.00009 0.00049 -0.00011 0.00040 2.13551 A14 2.21507 -0.00002 -0.00015 0.00013 -0.00001 2.21507 A15 1.97028 0.00012 -0.00084 0.00013 -0.00072 1.96956 A16 1.87715 -0.00008 0.00046 0.00003 0.00048 1.87763 A17 1.88669 -0.00000 -0.00087 -0.00001 -0.00089 1.88580 A18 1.93166 -0.00002 0.00046 -0.00039 0.00006 1.93172 A19 1.90439 -0.00003 0.00061 0.00044 0.00105 1.90543 A20 1.89161 0.00002 0.00022 -0.00022 0.00001 1.89162 A21 1.91872 -0.00002 -0.00108 -0.00001 -0.00110 1.91762 A22 1.92564 -0.00007 0.00107 -0.00043 0.00065 1.92629 A23 1.86380 0.00005 -0.00069 0.00096 0.00027 1.86408 A24 1.90235 -0.00004 0.00003 0.00057 0.00060 1.90294 A25 1.92728 -0.00001 -0.00043 -0.00072 -0.00115 1.92613 A26 1.92600 0.00010 0.00109 -0.00039 0.00070 1.92671 A27 1.94007 0.00014 -0.00013 -0.00007 -0.00020 1.93987 A28 1.92727 -0.00035 -0.00058 -0.00170 -0.00227 1.92500 A29 1.87892 0.00011 0.00024 0.00077 0.00101 1.87993 A30 1.92366 0.00010 -0.00070 0.00094 0.00023 1.92389 A31 1.90463 -0.00008 0.00096 -0.00037 0.00058 1.90521 A32 1.88786 0.00009 0.00028 0.00045 0.00073 1.88859 A33 1.92575 -0.00009 -0.00103 0.00016 -0.00087 1.92488 A34 1.93277 0.00002 0.00048 -0.00002 0.00046 1.93323 A35 1.93062 0.00008 0.00057 -0.00013 0.00044 1.93106 A36 1.89404 0.00002 0.00009 -0.00009 -0.00000 1.89404 A37 1.89113 -0.00004 -0.00054 -0.00017 -0.00071 1.89041 A38 1.88835 0.00000 0.00042 0.00026 0.00068 1.88902 A39 1.98675 0.00014 0.00022 0.00017 0.00039 1.98715 A40 2.13777 0.00031 0.00106 0.00093 0.00201 2.13977 A41 2.15864 -0.00045 -0.00128 -0.00111 -0.00238 2.15626 A42 1.93215 0.00003 -0.00003 0.00007 0.00003 1.93218 A43 2.10266 -0.00002 -0.00011 -0.00013 -0.00024 2.10241 A44 2.24824 -0.00001 0.00017 0.00004 0.00021 2.24846 A45 1.99130 0.00001 -0.00012 0.00011 -0.00001 1.99129 A46 2.08872 -0.00006 -0.00008 -0.00011 -0.00018 2.08854 A47 2.20312 0.00005 0.00020 0.00000 0.00021 2.20333 A48 2.11558 0.00006 0.00017 0.00003 0.00020 2.11578 A49 2.09719 -0.00005 0.00005 -0.00022 -0.00017 2.09702 A50 2.07041 -0.00000 -0.00022 0.00020 -0.00003 2.07038 A51 2.11136 0.00002 0.00013 -0.00007 0.00006 2.11142 A52 2.09656 -0.00000 -0.00001 0.00003 0.00002 2.09658 A53 2.07522 -0.00002 -0.00013 0.00003 -0.00009 2.07513 A54 2.09265 -0.00001 0.00026 -0.00029 -0.00003 2.09261 A55 2.10035 0.00005 0.00029 0.00006 0.00035 2.10070 A56 2.09018 -0.00004 -0.00055 0.00023 -0.00032 2.08986 A57 2.09698 -0.00017 0.00008 -0.00062 -0.00054 2.09644 A58 2.09787 0.00017 0.00046 0.00012 0.00058 2.09845 A59 2.08833 -0.00000 -0.00054 0.00050 -0.00004 2.08829 A60 2.09308 0.00002 0.00047 -0.00037 0.00010 2.09318 A61 2.09004 -0.00004 -0.00049 0.00021 -0.00028 2.08976 A62 2.10006 0.00001 0.00002 0.00016 0.00018 2.10024 A63 2.11054 -0.00002 -0.00010 0.00003 -0.00007 2.11047 A64 2.08047 -0.00003 -0.00010 -0.00016 -0.00026 2.08021 A65 2.09216 0.00005 0.00020 0.00013 0.00034 2.09249 A66 2.10590 -0.00012 -0.00153 0.00093 -0.00061 2.10529 A67 2.13477 0.00016 0.00145 -0.00097 0.00047 2.13525 A68 2.04226 -0.00004 0.00006 0.00004 0.00009 2.04235 A69 2.09193 0.00005 0.00028 -0.00001 0.00027 2.09219 A70 2.09023 -0.00010 -0.00088 -0.00010 -0.00097 2.08926 A71 2.10102 0.00005 0.00059 0.00010 0.00070 2.10172 A72 2.06932 0.00006 0.00041 0.00008 0.00049 2.06980 A73 2.07467 0.00001 0.00003 0.00007 0.00009 2.07476 A74 2.13920 -0.00008 -0.00043 -0.00015 -0.00058 2.13862 A75 2.06205 0.00005 0.00022 0.00017 0.00039 2.06244 A76 2.10076 -0.00006 -0.00045 -0.00016 -0.00061 2.10015 A77 2.12036 0.00002 0.00022 -0.00001 0.00022 2.12058 A78 2.07969 -0.00000 0.00017 -0.00016 0.00000 2.07969 A79 2.12024 0.00002 0.00020 0.00009 0.00030 2.12054 A80 2.08324 -0.00002 -0.00037 0.00007 -0.00030 2.08294 A81 2.07710 0.00006 0.00087 -0.00043 0.00045 2.07755 A82 2.05459 -0.00009 -0.00063 0.00034 -0.00028 2.05431 A83 2.15122 0.00002 -0.00030 0.00011 -0.00018 2.15104 A84 3.13709 0.00034 0.00431 -0.00065 0.00366 3.14075 A85 3.14077 0.00009 0.00644 -0.00589 0.00054 3.14132 D1 -0.00015 0.00001 -0.00254 0.00262 0.00008 -0.00008 D2 3.13400 0.00005 0.00306 0.00165 0.00471 3.13871 D3 0.00495 -0.00001 0.00229 -0.00246 -0.00016 0.00479 D4 -3.12032 -0.00002 0.00097 -0.00123 -0.00026 -3.12058 D5 1.21240 -0.00004 0.00343 0.00212 0.00555 1.21795 D6 -0.88620 0.00008 0.00340 0.00170 0.00510 -0.88110 D7 -2.97965 -0.00004 0.00190 0.00182 0.00372 -2.97593 D8 0.01478 -0.00019 -0.00219 -0.00264 -0.00482 0.00996 D9 3.03453 -0.00005 0.00436 0.00136 0.00569 3.04022 D10 -0.01694 0.00014 0.00257 0.00116 0.00373 -0.01321 D11 -3.13737 0.00004 -0.00086 -0.00007 -0.00091 -3.13828 D12 -3.02624 0.00001 -0.00455 -0.00298 -0.00754 -3.03378 D13 0.13651 -0.00009 -0.00797 -0.00421 -0.01218 0.12433 D14 -1.33650 -0.00014 -0.01738 -0.00387 -0.02126 -1.35776 D15 2.81077 -0.00012 -0.01772 -0.00348 -0.02121 2.78956 D16 0.77171 -0.00010 -0.01777 -0.00324 -0.02101 0.75070 D17 1.65886 0.00002 -0.00954 0.00079 -0.00875 1.65011 D18 -0.47706 0.00003 -0.00988 0.00118 -0.00870 -0.48576 D19 -2.51612 0.00006 -0.00993 0.00142 -0.00850 -2.52462 D20 -0.00860 0.00018 0.00120 0.00343 0.00462 -0.00398 D21 3.12547 0.00003 0.00084 0.00015 0.00099 3.12646 D22 -0.00099 -0.00010 0.00025 -0.00279 -0.00253 -0.00353 D23 -3.13491 0.00005 0.00062 0.00056 0.00118 -3.13373 D24 0.01065 -0.00003 -0.00168 0.00086 -0.00082 0.00984 D25 3.12988 0.00008 0.00193 0.00216 0.00409 3.13398 D26 -0.00472 -0.00001 0.00203 -0.00200 0.00004 -0.00468 D27 -3.13877 -0.00004 -0.00363 -0.00103 -0.00467 3.13975 D28 0.00874 -0.00001 -0.00021 0.00004 -0.00017 0.00857 D29 -3.14139 0.00002 0.00013 0.00076 0.00089 -3.14050 D30 1.22611 0.00007 -0.01186 -0.00081 -0.01266 1.21345 D31 -2.94443 -0.00006 -0.01118 -0.00098 -0.01217 -2.95660 D32 -0.82597 0.00003 -0.01009 -0.00155 -0.01164 -0.83760 D33 -2.95200 0.00003 -0.01155 -0.00095 -0.01249 -2.96449 D34 -0.83935 -0.00010 -0.01087 -0.00113 -0.01200 -0.85135 D35 1.27911 -0.00001 -0.00977 -0.00169 -0.01147 1.26764 D36 -0.87199 0.00001 -0.01061 -0.00118 -0.01179 -0.88378 D37 1.24066 -0.00011 -0.00993 -0.00136 -0.01130 1.22936 D38 -2.92406 -0.00003 -0.00884 -0.00193 -0.01076 -2.93483 D39 -0.99181 -0.00004 0.00130 -0.00021 0.00109 -0.99072 D40 1.14889 -0.00006 -0.00009 -0.00026 -0.00034 1.14855 D41 -3.07687 -0.00009 0.00006 -0.00020 -0.00014 -3.07701 D42 -3.10023 0.00006 0.00195 -0.00029 0.00166 -3.09856 D43 -0.95953 0.00003 0.00056 -0.00034 0.00023 -0.95930 D44 1.09790 0.00001 0.00071 -0.00028 0.00043 1.09834 D45 1.06372 0.00004 0.00179 0.00047 0.00226 1.06598 D46 -3.07876 0.00002 0.00040 0.00043 0.00083 -3.07794 D47 -1.02134 -0.00001 0.00055 0.00048 0.00103 -1.02031 D48 0.01661 -0.00001 -0.00109 -0.00051 -0.00160 0.01501 D49 -3.10021 0.00003 0.00062 -0.00016 0.00046 -3.09976 D50 2.10222 -0.00001 -0.00305 -0.00035 -0.00340 2.09881 D51 -1.01461 0.00002 -0.00135 0.00000 -0.00134 -1.01596 D52 -2.07660 -0.00001 -0.00259 -0.00036 -0.00295 -2.07955 D53 1.08975 0.00003 -0.00088 -0.00000 -0.00089 1.08887 D54 1.02323 -0.00017 -0.00080 -0.00031 -0.00111 1.02213 D55 3.12063 -0.00018 -0.00105 -0.00033 -0.00138 3.11924 D56 -1.06912 -0.00011 0.00017 -0.00011 0.00006 -1.06906 D57 -1.11955 0.00012 0.00051 0.00126 0.00177 -1.11779 D58 0.97784 0.00010 0.00026 0.00124 0.00149 0.97933 D59 3.07128 0.00017 0.00147 0.00146 0.00293 3.07421 D60 3.09288 -0.00000 0.00002 0.00037 0.00039 3.09327 D61 -1.09291 -0.00002 -0.00023 0.00035 0.00011 -1.09279 D62 1.00053 0.00005 0.00099 0.00057 0.00155 1.00208 D63 2.29010 -0.00002 -0.01398 0.00033 -0.01364 2.27646 D64 -0.85967 0.00002 -0.00783 -0.00072 -0.00855 -0.86822 D65 -1.84281 -0.00002 -0.01500 -0.00029 -0.01529 -1.85811 D66 1.29060 0.00002 -0.00885 -0.00134 -0.01019 1.28041 D67 0.23817 -0.00000 -0.01411 0.00009 -0.01401 0.22416 D68 -2.91160 0.00004 -0.00796 -0.00096 -0.00891 -2.92051 D69 -0.00873 0.00001 -0.00170 0.00192 0.00022 -0.00851 D70 -3.14113 -0.00001 -0.00207 0.00115 -0.00092 3.14114 D71 3.11481 0.00002 -0.00024 0.00057 0.00032 3.11513 D72 -0.01759 -0.00001 -0.00061 -0.00020 -0.00082 -0.01841 D73 3.00197 -0.00002 0.00393 -0.00097 0.00296 3.00493 D74 -0.14081 0.00000 0.00465 -0.00070 0.00395 -0.13687 D75 -0.14929 0.00001 0.00432 -0.00016 0.00416 -0.14513 D76 2.99112 0.00003 0.00503 0.00011 0.00514 2.99626 D77 3.13610 0.00001 0.00073 0.00019 0.00092 3.13703 D78 -0.01625 -0.00001 0.00056 -0.00030 0.00026 -0.01599 D79 -0.00432 -0.00001 0.00003 -0.00008 -0.00005 -0.00437 D80 3.12651 -0.00003 -0.00015 -0.00056 -0.00071 3.12580 D81 -3.13744 -0.00001 -0.00083 -0.00028 -0.00112 -3.13856 D82 -0.00233 -0.00000 -0.00043 -0.00004 -0.00047 -0.00280 D83 0.00300 0.00000 -0.00014 -0.00002 -0.00016 0.00284 D84 3.13811 0.00002 0.00027 0.00022 0.00049 3.13860 D85 0.00280 0.00000 0.00014 -0.00006 0.00007 0.00287 D86 3.13905 -0.00000 0.00003 -0.00002 0.00001 3.13906 D87 -3.12817 0.00002 0.00031 0.00041 0.00072 -3.12744 D88 0.00809 0.00002 0.00020 0.00046 0.00066 0.00875 D89 3.14003 -0.00000 -0.00019 0.00047 0.00028 3.14032 D90 0.00011 0.00000 -0.00019 0.00030 0.00011 0.00022 D91 0.00374 0.00001 -0.00009 0.00043 0.00034 0.00409 D92 -3.13618 0.00001 -0.00009 0.00026 0.00017 -3.13600 D93 -3.14133 0.00000 0.00009 -0.00057 -0.00048 3.14137 D94 0.00236 -0.00001 -0.00031 -0.00043 -0.00074 0.00162 D95 -0.00142 -0.00000 0.00008 -0.00040 -0.00031 -0.00173 D96 -3.14091 -0.00001 -0.00031 -0.00026 -0.00057 -3.14148 D97 -0.00017 0.00000 0.00008 0.00026 0.00034 0.00017 D98 -3.13524 -0.00001 -0.00033 0.00001 -0.00031 -3.13555 D99 3.13931 0.00001 0.00047 0.00012 0.00059 3.13990 D100 0.00424 -0.00000 0.00007 -0.00012 -0.00006 0.00418 D101 -3.12369 0.00001 0.00103 0.00056 0.00158 -3.12212 D102 0.01409 -0.00001 0.00052 -0.00019 0.00032 0.01441 D103 -0.00559 -0.00002 -0.00057 0.00020 -0.00037 -0.00596 D104 3.13219 -0.00004 -0.00108 -0.00054 -0.00163 3.13056 D105 0.00764 0.00003 0.00001 -0.00145 -0.00145 0.00619 D106 3.12338 -0.00002 -0.00116 -0.00044 -0.00161 3.12176 D107 -3.11004 0.00006 0.00167 -0.00112 0.00055 -3.10949 D108 0.00569 0.00002 0.00050 -0.00011 0.00039 0.00608 D109 -3.14072 -0.00000 0.00033 -0.00080 -0.00047 -3.14119 D110 0.00084 0.00001 0.00036 -0.00005 0.00032 0.00116 D111 0.00471 0.00002 0.00085 -0.00005 0.00080 0.00550 D112 -3.13692 0.00003 0.00088 0.00071 0.00158 -3.13534 D113 -3.13748 0.00002 0.00001 0.00055 0.00055 -3.13693 D114 -0.00134 0.00001 -0.00013 0.00080 0.00067 -0.00067 D115 0.00414 0.00000 -0.00003 -0.00021 -0.00024 0.00390 D116 3.14028 -0.00000 -0.00016 0.00004 -0.00012 3.14016 D117 -0.00410 -0.00001 -0.00007 0.00030 0.00024 -0.00386 D118 3.13137 -0.00001 -0.00005 0.00057 0.00052 3.13189 D119 -3.14017 0.00000 0.00007 0.00005 0.00012 -3.14006 D120 -0.00471 0.00000 0.00009 0.00031 0.00040 -0.00431 D121 3.11523 -0.00005 -0.00131 0.00083 -0.00048 3.11475 D122 -0.00082 -0.00000 -0.00018 -0.00015 -0.00033 -0.00115 D123 -0.02037 -0.00004 -0.00133 0.00058 -0.00076 -0.02113 D124 -3.13642 -0.00000 -0.00020 -0.00041 -0.00061 -3.13702 Item Value Threshold Converged? Maximum Force 0.000447 0.000002 NO RMS Force 0.000085 0.000001 NO Maximum Displacement 0.132221 0.000006 NO RMS Displacement 0.016338 0.000004 NO Predicted change in Energy=-9.846462D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890913 8.120274 6.732517 2 9 0 -1.809020 10.936470 2.994359 3 9 0 2.391440 9.355889 -0.058801 4 8 0 1.182387 8.321548 4.460623 5 7 0 1.092436 11.281561 4.953988 6 7 0 2.376878 11.047367 5.329920 7 7 0 2.229114 12.960669 4.103842 8 7 0 -0.465422 7.305333 6.527682 9 7 0 3.544786 3.971007 12.101218 10 6 0 3.006445 12.085329 4.794898 11 6 0 1.030941 12.413803 4.221418 12 6 0 0.041701 10.324160 5.214796 13 6 0 0.053699 9.131269 4.222618 14 6 0 -1.259590 8.302043 4.406187 15 6 0 -1.270601 7.077525 3.492317 16 6 0 -1.413926 7.882140 5.837979 17 6 0 -2.157350 7.394509 8.099554 18 6 0 -0.863078 7.024310 7.817768 19 6 0 2.793684 4.491704 11.372222 20 6 0 0.072050 6.377188 8.739382 21 6 0 -0.236825 6.222629 10.100369 22 6 0 0.648578 5.605391 10.965796 23 6 0 1.878156 5.126393 10.485222 24 6 0 2.199622 5.278304 9.128002 25 6 0 1.304451 5.896306 8.270821 26 6 0 0.167111 9.633697 2.793330 27 6 0 1.242681 9.253626 1.989407 28 6 0 1.342963 9.739927 0.694627 29 6 0 0.407072 10.605195 0.148394 30 6 0 -0.666598 10.996660 0.941185 31 6 0 -0.763986 10.509135 2.233897 32 1 0 4.072462 12.217051 4.920136 33 1 0 0.101053 12.793344 3.819034 34 1 0 1.029443 7.882211 5.315924 35 1 0 -2.102186 8.951096 4.147364 36 1 0 -2.713721 7.267693 9.017009 37 1 0 -1.176923 6.598664 10.491820 38 1 0 0.400764 5.493373 12.015896 39 1 0 3.149027 4.908697 8.755284 40 1 0 1.551203 6.008373 7.220678 41 1 0 1.996496 8.583882 2.383303 42 1 0 0.521382 10.964482 -0.867645 43 1 0 -1.424568 11.677961 0.571883 44 1 0 -0.910061 10.857327 5.165355 45 1 0 0.172647 9.946434 6.231749 46 1 0 -0.408239 6.440547 3.702102 47 1 0 -2.179830 6.490880 3.641786 48 1 0 -1.227194 7.379631 2.442746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.803673 0.000000 3 F 8.692065 5.428065 0.000000 4 O 4.668382 4.235122 4.791332 0.000000 5 N 5.387390 3.518193 5.524824 3.002195 0.000000 6 N 6.187469 4.794672 5.647976 3.100415 1.358662 7 N 7.520241 4.651328 5.508937 4.769106 2.198678 8 N 2.566923 5.241639 7.466472 2.832085 4.551245 9 N 9.351876 12.653686 13.348903 9.104220 10.513853 10 C 7.365790 5.267876 5.602363 4.195828 2.082014 11 C 6.334110 3.428347 5.433422 4.102036 1.349967 12 C 3.969989 2.954730 5.854029 2.424953 1.445228 13 C 3.999055 2.870033 4.883241 1.409337 2.497526 14 C 2.847116 3.038970 5.863167 2.442662 3.835315 15 C 3.769832 3.928017 5.586764 2.915881 5.039281 16 C 1.743100 4.191802 7.171106 2.971705 4.315015 17 C 1.712787 6.223330 9.544489 5.025442 5.963629 18 C 2.547749 6.282124 8.835638 4.139708 5.490853 19 C 8.185844 11.528594 12.429417 8.064378 9.496849 20 C 3.980579 7.571708 9.573937 4.829200 6.278796 21 C 4.689101 8.671071 10.951431 6.182747 7.337913 22 C 6.064099 9.899697 11.774785 7.069635 8.279961 23 C 6.766841 10.171788 11.372270 6.854845 8.312520 24 C 6.303070 9.257733 10.052902 5.663968 7.395090 25 C 4.991342 7.933347 9.084760 4.518220 6.328294 26 C 5.211445 2.375442 3.627598 2.352103 2.870563 27 C 6.392823 3.626951 2.350587 2.641839 3.594974 28 C 7.550172 4.081113 1.347013 4.027445 4.536690 29 C 7.771886 3.622199 2.354020 4.940797 4.901115 30 C 6.838180 2.350378 3.611607 4.791807 4.390668 31 C 5.519788 1.361255 4.067327 3.678616 3.382579 32 H 8.279909 6.319836 5.983469 4.872230 3.123594 33 H 6.267202 2.788628 5.665648 4.645199 2.134584 34 H 4.175237 4.772320 5.737110 0.973627 3.419145 35 H 2.827608 2.314536 6.168336 3.359000 4.035756 36 H 2.444831 7.109903 10.620431 6.086947 6.863389 37 H 4.402887 8.684930 11.473932 6.701493 7.599151 38 H 6.756467 10.765620 12.832776 8.105039 9.157078 39 H 7.133491 9.700749 9.901493 5.827465 7.700183 40 H 4.942755 7.310199 8.056220 3.620043 5.758026 41 H 6.558762 4.515530 2.591496 2.246519 3.834478 42 H 8.803166 4.510724 2.595942 5.984351 5.858161 43 H 7.263657 2.562422 4.511286 5.760557 5.069052 44 H 3.724410 2.351087 6.359720 3.362314 2.057826 45 H 3.601532 3.922737 6.696478 2.607052 2.064280 46 H 4.262460 4.761976 5.521034 2.577520 5.220599 47 H 3.565554 4.507764 6.542105 3.914888 5.948128 48 H 4.660327 3.646081 4.822639 3.281024 5.187686 6 7 8 9 10 6 N 0.000000 7 N 2.277241 0.000000 8 N 4.849342 6.717019 0.000000 9 N 9.863536 12.103843 7.633072 0.000000 10 C 1.326638 1.359420 6.156685 10.932261 0.000000 11 C 2.215281 1.322310 5.801243 11.819114 2.083120 12 C 2.447312 3.601413 3.330789 10.002847 3.473866 13 C 3.208537 4.405774 2.986109 10.044317 4.215766 14 C 4.649084 5.827972 2.474848 10.052531 5.715191 15 C 5.695659 6.872652 3.148596 10.341740 6.713266 16 C 4.964572 6.486172 1.306926 8.894601 6.188255 17 C 6.447749 8.135657 2.311137 7.761960 7.719412 18 C 5.733384 7.654754 1.378922 6.862933 7.051586 19 C 8.925237 11.174590 6.481347 1.169065 10.048364 20 C 6.224728 8.335669 2.458037 5.399216 7.533426 21 C 7.270950 9.350956 3.740133 4.834643 8.546232 22 C 8.022793 10.182564 4.881358 3.514030 9.253600 23 C 7.866624 10.110443 5.089426 2.593071 9.059780 24 C 6.909336 9.179422 4.239454 3.515466 8.109399 25 C 6.027638 8.253723 2.855931 4.837129 7.299509 26 C 3.649086 4.127716 4.445983 11.406644 4.251893 27 C 3.957643 4.380188 5.225841 11.638491 4.358920 28 C 4.925883 4.772964 6.574348 12.970689 5.008024 29 C 5.560923 4.951127 7.235030 14.025965 5.526078 30 C 5.341004 4.716448 6.698905 13.843478 5.433926 31 C 4.442981 4.297134 5.365639 12.596692 4.822786 32 H 2.100259 2.148775 6.877614 10.947310 1.081400 33 H 3.242004 2.153545 6.146213 12.581235 3.145615 34 H 3.440057 5.357153 2.008923 8.225854 4.673993 35 H 5.084762 5.902434 3.324672 10.952322 6.028335 36 H 7.334490 8.998933 3.354550 7.716824 8.588139 37 H 7.685419 9.637554 4.089010 5.638198 8.947568 38 H 8.913705 11.031952 5.844140 3.494245 10.118610 39 H 7.071959 9.344325 4.875482 3.497307 8.198112 40 H 5.445013 7.649095 2.495822 5.651982 6.703099 41 H 3.859534 4.708570 4.987144 10.868011 4.369887 42 H 6.469895 5.622881 8.309874 15.041311 6.284602 43 H 6.122709 5.241132 7.450596 14.731503 6.134630 44 H 3.296538 3.924956 3.830182 10.741194 4.121195 45 H 2.623735 4.224057 2.733153 9.029269 3.830121 46 H 5.624007 7.044786 2.955508 9.605736 6.687139 47 H 6.661453 7.842860 3.454117 10.520597 7.715243 48 H 5.897236 6.771506 4.156022 11.299406 6.752771 11 12 13 14 15 11 C 0.000000 12 C 2.516348 0.000000 13 C 3.424913 1.551628 0.000000 14 C 4.710333 2.536959 1.563982 0.000000 15 C 5.857008 3.902526 2.550485 1.527980 0.000000 16 C 5.396908 2.910441 2.514684 1.500056 2.483965 17 C 7.099186 4.662671 4.789123 3.907755 4.702493 18 C 6.750384 4.299197 4.266715 3.664521 4.344933 19 C 10.816697 8.916549 8.952649 8.914783 9.235681 20 C 7.600802 5.291712 5.290223 4.924928 5.461216 21 C 8.631334 6.385057 6.564491 6.147659 6.742840 22 C 9.591002 7.463851 7.632571 7.344489 7.855147 23 C 9.646727 7.626711 7.654271 7.542205 7.913426 24 C 8.738176 6.740212 6.596447 6.588223 6.858615 25 C 7.677906 5.526275 5.330789 5.224679 5.555202 26 C 3.242627 2.521104 1.519264 2.531815 3.014899 27 C 3.874716 3.604377 2.532960 3.606618 3.648389 28 C 4.436803 4.739889 3.805180 4.755678 4.663279 29 C 4.499978 5.087329 4.347026 5.119675 5.142068 30 C 3.955991 4.383800 3.842697 4.429316 4.715158 31 C 3.286299 3.093398 2.553848 3.136196 3.690017 32 H 3.126942 4.462835 5.114590 6.634923 7.549948 33 H 1.081968 2.836996 3.684551 4.729469 5.887169 34 H 4.661896 2.636091 1.925498 2.498710 3.043562 35 H 4.670365 2.760610 2.164709 1.094636 2.151950 36 H 7.968854 5.602781 5.841036 4.944093 5.713228 37 H 8.832239 6.573533 6.872511 6.320068 7.016490 38 H 10.442383 8.349873 8.607550 8.279678 8.829179 39 H 9.020468 7.177588 6.925044 7.061540 7.206647 40 H 7.091951 4.992812 4.580760 4.591605 4.796492 41 H 4.356519 3.855794 2.730783 3.843642 3.764698 42 H 5.315895 6.134834 5.430486 6.170392 6.109738 43 H 4.459831 5.053649 4.690286 5.111353 5.451298 44 H 2.661038 1.092045 2.190174 2.688491 4.149210 45 H 3.296363 1.092711 2.171463 2.843941 4.221149 46 H 6.166093 4.192032 2.779264 2.164647 1.092438 47 H 6.762103 4.701446 3.506804 2.170590 1.092333 48 H 5.797045 4.238467 2.806576 2.169560 1.093046 16 17 18 19 20 16 C 0.000000 17 C 2.430058 0.000000 18 C 2.226852 1.375352 0.000000 19 C 7.734784 6.606768 5.693869 0.000000 20 C 3.590424 2.532696 1.463763 4.230152 0.000000 21 C 4.723082 3.010810 2.499030 3.714525 1.404128 22 C 5.977627 4.391984 3.769418 2.450910 2.425897 23 C 6.326832 5.207789 4.269866 1.424006 2.806147 24 C 5.537323 4.951690 3.761034 2.451158 2.425929 25 C 4.153532 3.775978 2.485121 3.716102 1.403428 26 C 3.851950 6.210724 5.754578 10.341005 6.780076 27 C 4.873402 7.235360 6.585884 10.635730 7.430104 28 C 6.124205 8.519749 7.936015 11.985804 8.811432 29 C 6.565245 8.950180 8.558933 13.001732 9.580886 30 C 5.851267 8.151079 7.943902 12.770848 9.093790 31 C 4.506988 6.785889 6.582815 11.505455 7.751986 32 H 7.052257 8.495655 7.727896 10.146215 8.043254 33 H 5.521886 7.250562 7.085279 11.542016 8.085649 34 H 2.498519 4.259355 3.252208 7.161483 3.860280 35 H 2.115312 4.248036 4.326634 9.800729 5.695519 36 H 3.489017 1.080441 2.218624 6.601867 2.937787 37 H 4.833395 2.705095 2.725844 4.580405 2.163336 38 H 6.867748 5.049357 4.643850 2.672774 3.409505 39 H 6.178396 5.896345 4.631602 2.673671 3.409473 40 H 3.770258 4.055510 2.686521 4.591227 2.151832 41 H 4.904917 7.165513 6.335838 9.908688 6.998052 42 H 7.629655 10.016534 9.637328 14.031199 10.655521 43 H 6.491544 8.691994 8.629867 13.641235 9.851198 44 H 3.091608 4.707054 4.661493 9.631411 5.814624 45 H 2.633169 3.928091 3.482383 7.940301 4.363240 46 H 2.766146 4.827734 4.181670 8.537039 5.060522 47 H 2.710254 4.548488 4.411033 9.407029 5.573991 48 H 3.437294 5.732790 5.399046 10.209952 6.506962 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.413087 1.404369 0.000000 24 C 2.788104 2.426976 1.403019 0.000000 25 C 2.414387 2.788852 2.413602 1.384925 0.000000 26 C 8.074117 9.124049 9.077922 7.951643 6.727893 27 C 8.784281 9.707633 9.466612 8.226692 7.122610 28 C 10.165388 11.093849 10.836368 9.579236 8.495506 29 C 10.893269 11.919420 11.791156 10.593506 9.431476 30 C 10.337637 11.458111 11.490189 10.389360 9.144518 31 C 8.974041 10.113759 10.199960 9.147309 7.874076 32 H 9.018750 9.590987 9.276992 8.328257 7.670775 33 H 9.096352 10.150993 10.313984 9.437423 8.296728 34 H 5.220015 6.103280 5.919162 4.762519 3.570835 35 H 6.808991 8.077837 8.404755 7.536690 6.159530 36 H 2.898420 4.226828 5.275049 5.301974 4.310824 37 H 1.085551 2.131596 3.391332 3.873553 3.403434 38 H 2.146527 1.084744 2.158778 3.409117 3.873576 39 H 3.872940 3.409397 2.157588 1.084849 2.147682 40 H 3.396405 3.873376 3.397357 2.142740 1.084549 41 H 8.373550 9.184088 8.809615 7.513925 6.508829 42 H 11.973194 12.991011 12.837900 11.621620 10.479082 43 H 11.043705 12.215051 12.333098 11.282621 10.007433 44 H 6.803531 7.978553 8.301730 7.516528 6.257772 45 H 5.385221 6.440680 6.650833 5.855625 4.673578 46 H 6.404271 7.387530 7.277727 6.131242 4.909449 47 H 6.749853 7.900956 8.072278 7.123798 5.824233 48 H 7.807603 8.905550 8.910762 7.800723 6.525023 26 27 28 29 30 26 C 0.000000 27 C 1.395563 0.000000 28 C 2.408001 1.386723 0.000000 29 C 2.827910 2.431935 1.386705 0.000000 30 C 2.446054 2.789675 2.382962 1.390874 0.000000 31 C 1.395098 2.379662 2.720343 2.393727 1.385016 32 H 5.142839 5.037729 5.607248 6.229180 6.307146 33 H 3.322619 4.144931 4.541763 4.284302 3.478416 34 H 3.189797 3.604437 4.990570 5.874126 5.631580 35 H 2.729297 3.992048 4.940922 5.002418 4.065075 36 H 7.254746 8.305675 9.582832 9.976503 9.127696 37 H 8.383591 9.230078 10.592561 11.204811 10.526986 38 H 10.112003 10.741453 12.128153 12.921624 12.412681 39 H 8.170823 8.263756 9.569580 10.679278 10.615199 40 H 5.887283 6.163850 7.520452 8.512168 8.320678 41 H 2.148694 1.082566 2.148296 3.406875 3.872116 42 H 3.911423 3.407351 2.148306 1.083738 2.164301 43 H 3.412812 3.873112 3.380868 2.164504 1.084008 44 H 2.878206 4.158461 5.129533 5.193102 4.233474 45 H 3.452617 4.429721 5.663216 6.123409 5.458698 46 H 3.369436 3.684057 4.795574 5.535149 5.333627 47 H 4.013142 4.698586 5.626023 5.985269 5.466733 48 H 2.673539 3.133315 3.902900 4.282423 3.956243 31 32 33 34 35 31 C 0.000000 32 H 5.789998 0.000000 33 H 2.911797 4.161325 0.000000 34 H 4.428997 5.311068 5.217453 0.000000 35 H 2.807067 7.027796 4.441276 3.509295 0.000000 36 H 7.766532 9.345201 8.091645 5.299711 5.188570 37 H 9.146343 9.495576 9.194202 5.771087 6.829506 38 H 11.054502 10.442174 10.980343 7.140827 8.951782 39 H 9.444844 8.305006 9.788992 5.016335 8.071502 40 H 7.105276 7.084979 7.727221 2.722423 5.608219 41 H 3.368855 4.893370 4.834625 3.166670 4.477271 42 H 3.388077 6.904889 5.048402 6.927845 6.007258 43 H 2.136542 7.029599 3.757072 6.552543 4.547420 44 H 2.955676 5.170543 2.565754 3.554668 2.468032 45 H 4.144483 4.699424 3.732454 2.415338 3.241948 46 H 4.339999 7.411361 6.374251 2.598026 3.061139 47 H 4.486997 8.574052 6.704841 3.877883 2.512827 48 H 3.170486 7.591077 5.741663 3.687838 2.478071 36 37 38 39 40 36 H 0.000000 37 H 2.232580 0.000000 38 H 4.673494 2.456334 0.000000 39 H 6.324964 4.958366 4.304228 0.000000 40 H 4.796067 4.300173 4.958110 2.473327 0.000000 41 H 8.241635 8.930830 10.241311 7.445633 5.498338 42 H 11.038048 12.287475 13.997614 11.669525 9.541724 43 H 9.614184 11.147454 13.135692 11.563251 9.230705 44 H 5.565420 6.824855 8.798873 8.046737 5.813306 45 H 4.823323 5.583646 7.303297 6.372273 4.287974 46 H 5.852149 6.834920 8.406592 6.366738 4.050501 47 H 5.457242 6.923900 8.819308 7.553005 5.192483 48 H 6.741158 8.087028 9.892088 8.068764 5.694599 41 42 43 44 45 41 H 0.000000 42 H 4.290907 0.000000 43 H 4.955629 2.523493 0.000000 44 H 4.621303 6.201419 4.694480 0.000000 45 H 4.471411 7.180490 6.130528 1.771773 0.000000 46 H 3.480785 6.497135 6.185605 4.679837 4.362085 47 H 4.837989 6.902509 6.074581 4.795772 4.917612 48 H 3.441792 5.183374 4.691986 4.428040 4.785873 46 47 48 46 H 0.000000 47 H 1.773333 0.000000 48 H 1.771593 1.770619 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2419926 0.0697569 0.0645827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.9144034207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.006984 0.004575 -0.003742 Rot= 1.000000 -0.000154 -0.000155 0.000111 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2920. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2427 2162. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2433 1660. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506097 A.U. after 10 cycles NFock= 10 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 -0.000013672 -0.000018576 0.000010762 2 9 0.000034413 0.000072903 -0.000026589 3 9 -0.000002064 -0.000013337 -0.000023100 4 8 -0.000014262 -0.000067450 0.000081483 5 7 0.000041130 -0.000061767 0.000018480 6 7 0.000008338 -0.000058366 -0.000099427 7 7 0.000085948 -0.000008273 -0.000165475 8 7 -0.000000573 0.000003610 0.000061442 9 7 -0.000007576 -0.000034906 -0.000001712 10 6 -0.000099407 0.000118013 0.000134961 11 6 -0.000040262 0.000004379 0.000056112 12 6 -0.000006595 -0.000064863 0.000046813 13 6 0.000053199 0.000069257 0.000027607 14 6 0.000012986 -0.000002932 0.000021745 15 6 0.000000064 0.000015528 -0.000018487 16 6 -0.000015165 0.000005171 0.000006137 17 6 0.000017556 0.000007241 0.000007174 18 6 -0.000022201 -0.000045262 -0.000019588 19 6 0.000069849 0.000028986 0.000062498 20 6 0.000010723 0.000005006 0.000027196 21 6 -0.000003390 -0.000000388 -0.000045136 22 6 0.000018959 -0.000015993 0.000018898 23 6 -0.000039600 -0.000007212 -0.000057101 24 6 0.000002033 -0.000014873 -0.000002935 25 6 -0.000016893 0.000028279 0.000002882 26 6 -0.000108357 0.000019661 -0.000011241 27 6 0.000042375 0.000011589 -0.000025411 28 6 0.000010247 0.000016368 0.000028912 29 6 -0.000018639 0.000017282 0.000007070 30 6 0.000003741 0.000004644 0.000000843 31 6 -0.000007459 -0.000098158 -0.000069143 32 1 -0.000013486 -0.000005988 -0.000000281 33 1 0.000025715 0.000009636 0.000037336 34 1 0.000016200 0.000042984 -0.000037545 35 1 0.000025232 -0.000001080 -0.000000660 36 1 0.000004127 0.000002900 0.000009848 37 1 -0.000010572 0.000016624 -0.000001373 38 1 0.000012143 -0.000004353 -0.000008409 39 1 -0.000005711 0.000001088 0.000009140 40 1 -0.000005228 0.000001613 -0.000006223 41 1 -0.000007162 0.000024249 -0.000026795 42 1 -0.000000929 -0.000000343 -0.000002958 43 1 -0.000003892 -0.000001246 -0.000007373 44 1 -0.000048133 0.000024916 0.000022758 45 1 0.000018402 -0.000019571 -0.000046489 46 1 0.000005303 -0.000000470 -0.000008661 47 1 -0.000008586 -0.000001561 0.000015640 48 1 0.000001129 -0.000004960 -0.000003622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165475 RMS 0.000038393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162251 RMS 0.000031620 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 11 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 DE= -7.97D-06 DEPred=-9.85D-06 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 6.59D-02 DXNew= 2.3784D-01 1.9760D-01 Trust test= 8.09D-01 RLast= 6.59D-02 DXMaxT set to 1.98D-01 ITU= 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00026 0.00174 0.00292 0.00355 0.00528 Eigenvalues --- 0.00683 0.00726 0.00955 0.01141 0.01376 Eigenvalues --- 0.01665 0.01798 0.01847 0.01903 0.01965 Eigenvalues --- 0.02043 0.02115 0.02118 0.02133 0.02163 Eigenvalues --- 0.02174 0.02187 0.02200 0.02211 0.02219 Eigenvalues --- 0.02230 0.02234 0.02247 0.02260 0.02378 Eigenvalues --- 0.02484 0.02835 0.03354 0.04123 0.04303 Eigenvalues --- 0.04400 0.04641 0.04917 0.05146 0.05439 Eigenvalues --- 0.05496 0.05624 0.05875 0.06080 0.06220 Eigenvalues --- 0.07548 0.07687 0.08789 0.08989 0.11763 Eigenvalues --- 0.12806 0.14455 0.15179 0.15791 0.15878 Eigenvalues --- 0.15962 0.15977 0.15998 0.16002 0.16006 Eigenvalues --- 0.16011 0.16050 0.16091 0.16304 0.17143 Eigenvalues --- 0.18653 0.18770 0.19097 0.20097 0.21355 Eigenvalues --- 0.22069 0.22509 0.22621 0.23079 0.23433 Eigenvalues --- 0.23533 0.24283 0.24492 0.24738 0.25000 Eigenvalues --- 0.25021 0.25222 0.25563 0.25859 0.26152 Eigenvalues --- 0.27632 0.29206 0.29688 0.30508 0.30905 Eigenvalues --- 0.31742 0.32980 0.33409 0.34335 0.34421 Eigenvalues --- 0.34507 0.34538 0.34663 0.35121 0.35287 Eigenvalues --- 0.35325 0.35399 0.35447 0.35474 0.35496 Eigenvalues --- 0.35533 0.35932 0.36010 0.36391 0.36878 Eigenvalues --- 0.37142 0.37372 0.38932 0.41393 0.41661 Eigenvalues --- 0.42269 0.43153 0.43777 0.44780 0.45316 Eigenvalues --- 0.45588 0.46672 0.47008 0.47045 0.47399 Eigenvalues --- 0.48115 0.48742 0.48936 0.49616 0.51011 Eigenvalues --- 0.51672 0.51810 0.52931 0.55231 0.56734 Eigenvalues --- 0.61883 0.63119 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.72142231D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.41673 -2.00000 0.81763 -0.17925 0.59443 RFO-DIIS coefs: 1.09318 0.43228 -0.15119 -0.01702 -0.00680 Iteration 1 RMS(Cart)= 0.00453861 RMS(Int)= 0.00000833 Iteration 2 RMS(Cart)= 0.00001167 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29398 0.00002 0.00015 0.00008 0.00023 3.29422 R2 3.23670 -0.00001 -0.00009 0.00006 -0.00003 3.23667 R3 2.57240 -0.00002 -0.00007 0.00005 -0.00002 2.57238 R4 2.54549 0.00002 0.00031 -0.00028 0.00003 2.54552 R5 2.66326 0.00002 0.00034 -0.00025 0.00008 2.66334 R6 1.83989 -0.00005 0.00026 -0.00059 -0.00033 1.83955 R7 2.56750 -0.00004 0.00005 -0.00016 -0.00010 2.56740 R8 2.55107 0.00002 -0.00007 0.00010 0.00003 2.55110 R9 2.73109 0.00001 -0.00006 -0.00007 -0.00013 2.73096 R10 2.50698 0.00002 0.00002 0.00002 0.00004 2.50703 R11 2.56893 -0.00002 -0.00008 0.00006 -0.00002 2.56891 R12 2.49880 0.00003 -0.00013 0.00031 0.00017 2.49897 R13 2.46973 0.00004 -0.00004 0.00001 -0.00003 2.46970 R14 2.60578 0.00001 0.00005 -0.00004 0.00001 2.60580 R15 2.20921 0.00001 -0.00003 0.00003 -0.00001 2.20921 R16 2.04355 -0.00001 0.00003 -0.00007 -0.00005 2.04350 R17 2.04462 -0.00003 -0.00011 0.00001 -0.00010 2.04453 R18 2.93215 -0.00004 -0.00023 -0.00014 -0.00037 2.93178 R19 2.06367 0.00005 -0.00003 0.00013 0.00009 2.06376 R20 2.06492 -0.00003 -0.00002 0.00001 -0.00001 2.06492 R21 2.95550 0.00003 -0.00006 -0.00047 -0.00053 2.95497 R22 2.87099 0.00016 -0.00004 0.00055 0.00051 2.87150 R23 2.88746 0.00000 -0.00007 0.00010 0.00003 2.88750 R24 2.83469 0.00009 0.00006 0.00017 0.00023 2.83493 R25 2.06856 -0.00002 0.00012 -0.00013 -0.00001 2.06855 R26 2.06441 0.00000 -0.00000 0.00001 0.00001 2.06441 R27 2.06421 0.00001 0.00008 -0.00008 0.00000 2.06421 R28 2.06556 0.00000 -0.00004 0.00008 0.00004 2.06560 R29 2.59904 -0.00002 -0.00001 0.00001 0.00000 2.59904 R30 2.04174 0.00001 0.00002 0.00001 0.00003 2.04177 R31 2.76611 -0.00000 -0.00021 0.00013 -0.00008 2.76603 R32 2.69098 0.00008 0.00009 -0.00005 0.00004 2.69102 R33 2.65342 -0.00003 -0.00009 0.00007 -0.00002 2.65340 R34 2.65209 -0.00002 -0.00022 0.00023 0.00001 2.65210 R35 2.61431 0.00003 0.00011 -0.00013 -0.00002 2.61429 R36 2.05139 0.00002 0.00002 0.00000 0.00002 2.05141 R37 2.65387 -0.00000 -0.00018 0.00024 0.00005 2.65393 R38 2.04987 -0.00001 -0.00003 0.00002 -0.00001 2.04986 R39 2.65132 0.00000 -0.00006 0.00013 0.00007 2.65139 R40 2.61713 0.00002 0.00013 -0.00018 -0.00004 2.61708 R41 2.05007 -0.00001 -0.00005 0.00006 0.00001 2.05008 R42 2.04950 0.00000 0.00006 -0.00004 0.00002 2.04952 R43 2.63723 0.00007 0.00003 0.00019 0.00023 2.63746 R44 2.63635 0.00004 0.00004 -0.00011 -0.00007 2.63628 R45 2.62053 -0.00000 -0.00003 0.00003 -0.00000 2.62053 R46 2.04575 -0.00003 -0.00001 -0.00011 -0.00012 2.04563 R47 2.62049 -0.00002 -0.00023 0.00020 -0.00002 2.62047 R48 2.62837 -0.00004 0.00016 -0.00027 -0.00011 2.62826 R49 2.04797 0.00000 -0.00003 0.00005 0.00002 2.04799 R50 2.61730 0.00001 -0.00008 0.00014 0.00005 2.61736 R51 2.04848 0.00000 -0.00000 -0.00000 -0.00000 2.04847 A1 1.55960 0.00002 0.00007 -0.00008 -0.00001 1.55959 A2 1.85647 -0.00000 -0.00019 0.00041 0.00022 1.85669 A3 1.91536 -0.00002 -0.00008 0.00004 -0.00005 1.91531 A4 2.12140 0.00007 0.00028 0.00000 0.00026 2.12165 A5 2.24008 -0.00005 -0.00060 0.00030 -0.00032 2.23976 A6 1.77438 -0.00001 -0.00006 0.00002 -0.00003 1.77435 A7 1.77893 -0.00007 -0.00006 -0.00018 -0.00024 1.77868 A8 1.95453 0.00001 0.00004 -0.00007 -0.00003 1.95450 A9 2.02355 0.00006 0.00005 0.00013 0.00018 2.02374 A10 2.11344 -0.00003 0.00008 -0.00021 -0.00013 2.11331 A11 2.14613 -0.00002 -0.00013 0.00007 -0.00005 2.14608 A12 1.93247 0.00004 0.00011 0.00001 0.00014 1.93261 A13 2.13551 -0.00002 -0.00012 0.00009 -0.00000 2.13551 A14 2.21507 -0.00003 -0.00008 -0.00009 -0.00015 2.21491 A15 1.96956 0.00002 0.00018 -0.00033 -0.00016 1.96940 A16 1.87763 -0.00003 -0.00010 -0.00005 -0.00015 1.87748 A17 1.88580 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0.00000 0.00007 0.00005 0.00012 2.09274 A55 2.10070 0.00001 -0.00009 0.00025 0.00016 2.10085 A56 2.08986 -0.00001 0.00002 -0.00029 -0.00028 2.08958 A57 2.09644 -0.00001 0.00029 -0.00017 0.00012 2.09656 A58 2.09845 0.00003 -0.00018 0.00032 0.00014 2.09859 A59 2.08829 -0.00001 -0.00012 -0.00014 -0.00026 2.08803 A60 2.09318 0.00000 0.00007 0.00012 0.00019 2.09337 A61 2.08976 -0.00001 0.00000 -0.00028 -0.00028 2.08948 A62 2.10024 0.00001 -0.00007 0.00016 0.00009 2.10033 A63 2.11047 0.00000 0.00000 -0.00003 -0.00003 2.11044 A64 2.08021 -0.00001 0.00008 -0.00019 -0.00011 2.08010 A65 2.09249 0.00001 -0.00008 0.00022 0.00014 2.09263 A66 2.10529 -0.00006 0.00005 -0.00005 -0.00000 2.10529 A67 2.13525 0.00015 0.00001 0.00022 0.00023 2.13548 A68 2.04235 -0.00009 -0.00005 -0.00017 -0.00022 2.04213 A69 2.09219 0.00004 -0.00008 0.00015 0.00008 2.09227 A70 2.08926 0.00000 0.00032 -0.00033 -0.00000 2.08926 A71 2.10172 -0.00004 -0.00025 0.00017 -0.00007 2.10165 A72 2.06980 0.00001 -0.00016 0.00021 0.00006 2.06986 A73 2.07476 -0.00001 -0.00005 -0.00002 -0.00006 2.07469 A74 2.13862 0.00001 0.00020 -0.00020 0.00001 2.13863 A75 2.06244 -0.00001 -0.00015 0.00012 -0.00002 2.06242 A76 2.10015 0.00000 0.00020 -0.00027 -0.00007 2.10008 A77 2.12058 0.00001 -0.00005 0.00014 0.00009 2.12067 A78 2.07969 0.00002 0.00003 -0.00003 0.00000 2.07970 A79 2.12054 -0.00002 -0.00010 0.00011 0.00001 2.12055 A80 2.08294 -0.00000 0.00007 -0.00008 -0.00002 2.08292 A81 2.07755 0.00005 -0.00007 -0.00002 -0.00007 2.07748 A82 2.05431 -0.00008 0.00001 -0.00012 -0.00010 2.05421 A83 2.15104 0.00004 0.00002 0.00011 0.00014 2.15119 A84 3.14075 -0.00001 -0.00140 0.00103 -0.00037 3.14038 A85 3.14132 0.00006 0.00181 -0.00110 0.00071 3.14203 D1 -0.00008 0.00000 -0.00049 0.00051 0.00002 -0.00006 D2 3.13871 -0.00002 -0.00182 -0.00033 -0.00217 3.13654 D3 0.00479 -0.00001 0.00049 -0.00050 -0.00001 0.00478 D4 -3.12058 0.00000 0.00029 -0.00063 -0.00033 -3.12092 D5 1.21795 -0.00005 -0.00157 -0.00185 -0.00343 1.21452 D6 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3.14141 D97 0.00017 -0.00000 -0.00018 0.00013 -0.00005 0.00012 D98 -3.13555 0.00000 0.00008 -0.00026 -0.00018 -3.13574 D99 3.13990 -0.00000 -0.00019 0.00029 0.00010 3.14001 D100 0.00418 0.00000 0.00006 -0.00010 -0.00003 0.00415 D101 -3.12212 -0.00000 -0.00073 -0.00066 -0.00139 -3.12351 D102 0.01441 -0.00000 -0.00031 -0.00084 -0.00115 0.01326 D103 -0.00596 -0.00001 0.00004 -0.00089 -0.00085 -0.00681 D104 3.13056 -0.00000 0.00047 -0.00107 -0.00060 3.12996 D105 0.00619 0.00004 0.00081 0.00213 0.00294 0.00913 D106 3.12176 -0.00000 0.00074 0.00087 0.00161 3.12337 D107 -3.10949 0.00004 0.00001 0.00237 0.00238 -3.10711 D108 0.00608 0.00000 -0.00006 0.00111 0.00105 0.00713 D109 -3.14119 0.00001 0.00043 -0.00002 0.00042 -3.14078 D110 0.00116 0.00000 -0.00009 0.00005 -0.00004 0.00111 D111 0.00550 0.00001 0.00000 0.00017 0.00017 0.00567 D112 -3.13534 -0.00000 -0.00052 0.00023 -0.00029 -3.13562 D113 -3.13693 -0.00001 -0.00037 0.00069 0.00032 -3.13662 D114 -0.00067 -0.00001 -0.00051 0.00016 -0.00035 -0.00102 D115 0.00390 0.00000 0.00015 0.00063 0.00078 0.00468 D116 3.14016 0.00000 0.00001 0.00009 0.00011 3.14027 D117 -0.00386 -0.00001 -0.00016 -0.00042 -0.00058 -0.00445 D118 3.13189 -0.00001 -0.00028 -0.00059 -0.00087 3.13102 D119 -3.14006 -0.00000 -0.00002 0.00012 0.00009 -3.13996 D120 -0.00431 -0.00001 -0.00014 -0.00005 -0.00019 -0.00450 D121 3.11475 -0.00004 0.00005 -0.00170 -0.00165 3.11310 D122 -0.00115 0.00000 0.00012 -0.00046 -0.00033 -0.00148 D123 -0.02113 -0.00003 0.00017 -0.00154 -0.00137 -0.02250 D124 -3.13702 0.00001 0.00024 -0.00030 -0.00006 -3.13708 Item Value Threshold Converged? Maximum Force 0.000162 0.000002 NO RMS Force 0.000032 0.000001 NO Maximum Displacement 0.030418 0.000006 NO RMS Displacement 0.004537 0.000004 NO Predicted change in Energy=-1.478136D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.892037 8.117282 6.731878 2 9 0 -1.803915 10.941410 2.996676 3 9 0 2.390109 9.351592 -0.060328 4 8 0 1.183728 8.320624 4.460793 5 7 0 1.093811 11.282764 4.952822 6 7 0 2.380647 11.049134 5.320635 7 7 0 2.223820 12.964899 4.099277 8 7 0 -0.464655 7.307160 6.529361 9 7 0 3.542624 3.969279 12.103042 10 6 0 3.005859 12.089173 4.784483 11 6 0 1.026925 12.416314 4.222721 12 6 0 0.045589 10.323591 5.216851 13 6 0 0.055819 9.131767 4.223680 14 6 0 -1.258153 8.304229 4.407584 15 6 0 -1.271684 7.080021 3.493302 16 6 0 -1.413050 7.883600 5.839230 17 6 0 -2.159366 7.390173 8.098660 18 6 0 -0.863961 7.022903 7.818235 19 6 0 2.792250 4.490543 11.373709 20 6 0 0.070997 6.376059 8.740149 21 6 0 -0.239589 6.218353 10.100376 22 6 0 0.645630 5.601109 10.965968 23 6 0 1.876908 5.125281 10.486516 24 6 0 2.200085 5.280650 9.130057 25 6 0 1.305131 5.898592 8.272644 26 6 0 0.168988 9.634163 2.794074 27 6 0 1.243588 9.252598 1.989355 28 6 0 1.342879 9.737428 0.693948 29 6 0 0.406955 10.602617 0.147676 30 6 0 -0.665165 10.996267 0.941380 31 6 0 -0.761452 10.510349 2.234810 32 1 0 4.072386 12.221841 4.904040 33 1 0 0.094264 12.796071 3.827155 34 1 0 1.032149 7.883162 5.317096 35 1 0 -2.099524 8.954984 4.149070 36 1 0 -2.716823 7.260759 9.015111 37 1 0 -1.180888 6.592206 10.491059 38 1 0 0.396639 5.486688 12.015526 39 1 0 3.150914 4.913741 8.758293 40 1 0 1.553337 6.013454 7.223136 41 1 0 1.997266 8.582693 2.383066 42 1 0 0.520499 10.960608 -0.868918 43 1 0 -1.422667 11.678246 0.572377 44 1 0 -0.907122 10.855530 5.171539 45 1 0 0.181102 9.944301 6.232620 46 1 0 -0.409628 6.442217 3.701850 47 1 0 -2.181335 6.494254 3.643650 48 1 0 -1.229246 7.382326 2.443726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807436 0.000000 3 F 8.692448 5.427949 0.000000 4 O 4.670229 4.235348 4.791533 0.000000 5 N 5.391873 3.512811 5.526435 3.004072 0.000000 6 N 6.195850 4.787791 5.642385 3.101082 1.358608 7 N 7.523428 4.640354 5.512345 4.773026 2.198872 8 N 2.567001 5.242257 7.466819 2.832534 4.551892 9 N 9.352016 12.653932 13.350849 9.105084 10.517100 10 C 7.372479 5.258093 5.598723 4.198441 2.081962 11 C 6.335283 3.419383 5.440157 4.105599 1.349984 12 C 3.974010 2.954918 5.855781 2.424636 1.445162 13 C 4.001262 2.870358 4.883642 1.409381 2.497170 14 C 2.847257 3.040271 5.862510 2.442515 3.834148 15 C 3.766939 3.929406 5.585432 2.916193 5.038731 16 C 1.743224 4.193220 7.171040 2.972261 4.315598 17 C 1.712772 6.226385 9.545364 5.027534 5.969231 18 C 2.547730 6.283761 8.836488 4.141199 5.494532 19 C 8.186022 11.528794 12.430958 8.065065 9.499829 20 C 3.980526 7.572662 9.574992 4.830361 6.282177 21 C 4.689157 8.672770 10.953191 6.184680 7.343263 22 C 6.064135 9.900945 11.776610 7.071253 8.284926 23 C 6.766994 10.172193 11.373697 6.855658 8.315623 24 C 6.302972 9.257137 10.053451 5.663608 7.395844 25 C 4.991269 7.932971 9.085088 4.517874 6.328916 26 C 5.213166 2.375350 3.627787 2.352240 2.869385 27 C 6.394049 3.626852 2.350641 2.642001 3.595295 28 C 7.550893 4.080986 1.347031 4.027628 4.537412 29 C 7.772513 3.622089 2.353981 4.941038 4.901408 30 C 6.839399 2.350320 3.611520 4.792050 4.389504 31 C 5.521755 1.361244 4.067273 3.678807 3.380269 32 H 8.288039 6.309394 5.976063 4.874455 3.123485 33 H 6.264700 2.780745 5.678720 4.649522 2.134553 34 H 4.177996 4.772891 5.737337 0.973450 3.419618 35 H 2.828554 2.315445 6.167101 3.358471 4.032613 36 H 2.444890 7.113520 10.621485 6.089288 6.870200 37 H 4.402878 8.687320 11.475976 6.703950 7.605765 38 H 6.756652 10.767362 12.835017 8.107076 9.163096 39 H 7.133463 9.699451 9.901587 5.826249 7.699203 40 H 4.942548 7.308820 8.055570 3.618036 5.755963 41 H 6.560034 4.515422 2.591469 2.246658 3.835395 42 H 8.803522 4.510664 2.595803 5.984581 5.858765 43 H 7.264913 2.562324 4.511196 5.760790 5.067284 44 H 3.724587 2.354069 6.364432 3.361928 2.057692 45 H 3.609909 3.925029 6.695686 2.604027 2.064558 46 H 4.260196 4.762777 5.518784 2.577439 5.220743 47 H 3.560403 4.509792 6.540790 3.914971 5.947297 48 H 4.657605 3.647338 4.821620 3.281982 5.187058 6 7 8 9 10 6 N 0.000000 7 N 2.277381 0.000000 8 N 4.853775 6.718871 0.000000 9 N 9.872972 12.112831 7.633194 0.000000 10 C 1.326662 1.359407 6.160903 10.944501 0.000000 11 C 2.215211 1.322400 5.800764 11.822885 2.082974 12 C 2.447382 3.601412 3.328947 10.001308 3.473819 13 C 3.206935 4.405519 2.986010 10.044573 4.214675 14 C 4.648551 5.825893 2.475020 10.052827 5.713988 15 C 5.694956 6.871502 3.149689 10.343206 6.712387 16 C 4.968066 6.486436 1.306911 8.894715 6.190807 17 C 6.458880 8.141558 2.311198 7.762106 7.729420 18 C 5.742476 7.659789 1.378928 6.863103 7.060189 19 C 8.934441 11.182807 6.481394 1.169061 10.059956 20 C 6.234195 8.341771 2.457937 5.399429 7.543234 21 C 7.283406 9.359351 3.740094 4.834681 8.559099 22 C 8.034989 10.191543 4.881273 3.514026 9.266953 23 C 7.876046 10.118141 5.089458 2.593089 9.071025 24 C 6.915179 9.184606 4.239246 3.515785 8.117221 25 C 6.033173 8.257947 2.855739 4.837414 7.306370 26 C 3.643774 4.125492 4.446214 11.407419 4.246957 27 C 3.951946 4.381073 5.226326 11.639832 4.354825 28 C 4.919733 4.773771 6.574605 12.972195 5.002868 29 C 5.554669 4.949396 7.235030 14.027273 5.519432 30 C 5.334570 4.711057 6.698899 13.844376 5.425892 31 C 4.436822 4.291026 5.365788 12.597328 4.815201 32 H 2.100185 2.148715 6.883350 10.964081 1.081376 33 H 3.241885 2.153500 6.143489 12.581484 3.145404 34 H 3.441197 5.359777 2.010420 8.226179 4.676509 35 H 5.082319 5.896881 3.324742 10.952478 6.024271 36 H 7.347458 9.006253 3.354604 7.716854 8.600052 37 H 7.699482 9.646665 4.088912 5.638245 8.961614 38 H 8.927410 11.042157 5.844138 3.493911 10.133549 39 H 7.074875 9.348106 4.875339 3.497541 8.203599 40 H 5.446285 7.650531 2.495454 5.652380 6.706058 41 H 3.854819 4.711734 4.987965 10.869666 4.368005 42 H 6.463634 5.621516 8.309799 15.042728 6.277868 43 H 6.116121 5.233676 7.450493 14.732228 6.125565 44 H 3.296837 3.924535 3.824969 10.736220 4.121057 45 H 2.624951 4.224673 2.731222 9.025662 3.831035 46 H 5.624037 7.045451 2.957360 9.608109 6.687733 47 H 6.661148 7.841061 3.454726 10.521431 7.714377 48 H 5.895203 6.769758 4.157243 11.301417 6.750531 11 12 13 14 15 11 C 0.000000 12 C 2.516109 0.000000 13 C 3.425098 1.551431 0.000000 14 C 4.707972 2.536234 1.563702 0.000000 15 C 5.855910 3.902125 2.550565 1.527998 0.000000 16 C 5.395561 2.910076 2.515055 1.500178 2.483768 17 C 7.101933 4.666004 4.791208 3.907906 4.700372 18 C 6.752189 4.299887 4.267802 3.664659 4.344485 19 C 10.819928 8.914903 8.952761 8.914979 9.236979 20 C 7.603002 5.291246 5.290808 4.924997 5.461480 21 C 8.635138 6.386166 6.565882 6.147864 6.742486 22 C 9.594988 7.464197 7.633602 7.344634 7.855190 23 C 9.649702 7.625321 7.654502 7.542395 7.914523 24 C 8.739334 6.736935 6.595568 6.588110 6.860316 25 C 7.678540 5.523128 5.329945 5.224577 5.556785 26 C 3.243062 2.521980 1.519533 2.531575 3.014647 27 C 3.878656 3.605407 2.533299 3.606375 3.648087 28 C 4.441678 4.741645 3.805569 4.755052 4.661989 29 C 4.503316 5.089693 4.347471 5.118788 5.140013 30 C 3.955617 4.386037 3.843133 4.428688 4.713508 31 C 3.283716 3.094958 2.554217 3.136020 3.689348 32 H 3.126795 4.462768 5.113145 6.633913 7.549012 33 H 1.081917 2.836685 3.685896 4.726793 5.886467 34 H 4.663384 2.634206 1.925563 2.499998 3.046130 35 H 4.664860 2.759484 2.163868 1.094632 2.151938 36 H 7.972603 5.607017 5.843461 4.944275 5.710646 37 H 8.836670 6.576075 6.874508 6.320258 7.015327 38 H 10.447238 8.351098 8.609043 8.279955 8.828947 39 H 9.020607 7.172959 6.923444 7.061441 7.209180 40 H 7.090572 4.987561 4.578556 4.591237 4.798955 41 H 4.361484 3.856177 2.731035 3.843691 3.765193 42 H 5.319806 6.137419 5.430943 6.169394 6.107360 43 H 4.457607 5.055888 4.690681 5.110761 5.449612 44 H 2.660233 1.092094 2.190217 2.686259 4.147753 45 H 3.296355 1.092708 2.170656 2.844653 4.221203 46 H 6.166428 4.191362 2.778962 2.164519 1.092440 47 H 6.760108 4.700848 3.506818 2.170684 1.092334 48 H 5.796220 4.238687 2.807165 2.169672 1.093069 16 17 18 19 20 16 C 0.000000 17 C 2.430120 0.000000 18 C 2.226827 1.375354 0.000000 19 C 7.734846 6.606989 5.694043 0.000000 20 C 3.590321 2.532678 1.463721 4.230369 0.000000 21 C 4.723073 3.010909 2.499061 3.714667 1.404119 22 C 5.977572 4.392062 3.769428 2.451038 2.425906 23 C 6.326879 5.207984 4.270018 1.424028 2.806342 24 C 5.537115 4.951635 3.760945 2.451306 2.425895 25 C 4.153344 3.775954 2.485060 3.716279 1.403432 26 C 3.852310 6.212516 5.755681 10.341589 6.780903 27 C 4.873748 7.236873 6.587044 10.636805 7.431196 28 C 6.124195 8.520863 7.936893 11.986984 8.812369 29 C 6.565003 8.951199 8.559618 13.002727 9.581611 30 C 5.851236 8.152497 7.944701 12.771517 9.094452 31 C 4.507354 6.787813 6.583876 11.505926 7.752726 32 H 7.055843 8.507958 7.738800 10.162103 8.056055 33 H 5.518407 7.249023 7.083529 11.541724 8.084219 34 H 2.500324 4.262148 3.254378 7.161730 3.861666 35 H 2.115598 4.248703 4.326930 9.800821 5.695615 36 H 3.489122 1.080458 2.218600 6.602042 2.937727 37 H 4.833333 2.705133 2.725790 4.580598 2.163244 38 H 6.867808 5.049580 4.643955 2.672674 3.409562 39 H 6.178249 5.896347 4.631576 2.673600 3.409485 40 H 3.769893 4.055374 2.686347 4.591451 2.151776 41 H 4.905513 7.167127 6.337241 9.910063 6.999446 42 H 7.629276 10.017342 9.637888 14.032267 10.656187 43 H 6.491470 8.693402 8.630576 13.641751 9.851737 44 H 3.087741 4.705832 4.657885 9.626283 5.810108 45 H 2.634875 3.934904 3.484380 7.936773 4.362589 46 H 2.766376 4.826194 4.181895 8.539232 5.061604 47 H 2.709450 4.544256 4.409319 9.407721 5.573264 48 H 3.437225 5.730922 5.398886 10.211731 6.507546 21 22 23 24 25 21 C 0.000000 22 C 1.383421 0.000000 23 C 2.413186 1.404397 0.000000 24 C 2.787977 2.426848 1.403054 0.000000 25 C 2.414334 2.788804 2.413745 1.384902 0.000000 26 C 8.075688 9.125380 9.078582 7.951297 6.727559 27 C 8.786075 9.709300 9.467713 8.226840 7.122701 28 C 10.167054 11.095481 10.837503 9.579437 8.495571 29 C 10.894771 11.920885 11.792098 10.593481 9.431314 30 C 10.339090 11.459419 11.490876 10.389051 9.144167 31 C 8.975561 10.115021 10.200517 9.146851 7.873659 32 H 9.035314 9.608524 9.292218 8.339357 7.680409 33 H 9.095665 10.150573 10.313385 9.435931 8.294805 34 H 5.221941 6.104663 5.919664 4.761913 3.570476 35 H 6.809299 8.078023 8.404871 7.536419 6.159308 36 H 2.898465 4.226863 5.275193 5.301889 4.310785 37 H 1.085562 2.131661 3.391461 3.873433 3.403345 38 H 2.146606 1.084739 2.158630 3.408929 3.873523 39 H 3.872817 3.409216 2.157451 1.084853 2.147720 40 H 3.396332 3.873339 3.397528 2.142810 1.084558 41 H 8.375589 9.186020 8.811020 7.514420 6.509269 42 H 11.974645 12.992476 12.838877 11.621637 10.478923 43 H 11.045038 12.216227 12.333641 11.282175 10.006968 44 H 6.800180 7.974672 8.296719 7.510252 6.251572 45 H 5.386948 6.440784 6.647882 5.849879 4.668287 46 H 6.404699 7.388400 7.279716 6.133945 4.912035 47 H 6.748022 7.899732 8.072684 7.125331 5.825619 48 H 7.807596 8.905982 8.912290 7.802845 6.526931 26 27 28 29 30 26 C 0.000000 27 C 1.395683 0.000000 28 C 2.408156 1.386722 0.000000 29 C 2.828066 2.431931 1.386694 0.000000 30 C 2.446143 2.789618 2.382885 1.390816 0.000000 31 C 1.395061 2.379573 2.720270 2.393704 1.385045 32 H 5.136589 5.031291 5.598874 6.219346 6.296752 33 H 3.327236 4.153872 4.553166 4.295065 3.484785 34 H 3.190093 3.604709 4.990828 5.874454 5.631979 35 H 2.728268 3.991158 4.939659 5.000829 4.063680 36 H 7.256876 8.307438 9.584197 9.977847 9.129538 37 H 8.385657 9.232267 10.594585 11.206705 10.528918 38 H 10.113780 10.743533 12.130222 12.923571 12.414491 39 H 8.169833 8.263298 9.569254 10.678734 10.614316 40 H 5.885792 6.162829 7.519480 8.510978 8.319293 41 H 2.148748 1.082503 2.148199 3.406781 3.871994 42 H 3.911589 3.407327 2.148262 1.083749 2.164313 43 H 3.412855 3.873049 3.380799 2.164455 1.084005 44 H 2.881334 4.161879 5.134343 5.199035 4.239410 45 H 3.452525 4.428615 5.662986 6.124617 5.460771 46 H 3.368587 3.682934 4.793451 5.532440 5.331498 47 H 4.013082 4.698431 5.624857 5.983288 5.465269 48 H 2.673681 3.133572 3.901801 4.280102 3.954213 31 32 33 34 35 31 C 0.000000 32 H 5.781002 0.000000 33 H 2.914162 4.161114 0.000000 34 H 4.429402 5.313924 5.218833 0.000000 35 H 2.806063 7.023874 4.435119 3.510052 0.000000 36 H 7.768900 9.359840 8.090536 5.302593 5.189395 37 H 9.148411 9.513384 9.193562 5.773560 6.829893 38 H 11.056254 10.461674 10.980342 7.142543 8.952153 39 H 9.443752 8.313405 9.787255 5.014824 8.071164 40 H 7.103781 7.089985 7.724343 2.720374 5.607662 41 H 3.368732 4.889257 4.843487 3.166911 4.476724 42 H 3.388105 6.894465 5.060010 6.928148 6.005602 43 H 2.136557 7.018148 3.760877 6.552950 4.546100 44 H 2.960532 5.170480 2.564340 3.552031 2.465632 45 H 4.146240 4.700468 3.731808 2.410551 3.243638 46 H 4.338857 7.412002 6.375035 2.600782 3.061005 47 H 4.486638 8.573381 6.702606 3.880202 2.513431 48 H 3.169700 7.588237 5.742315 3.690664 2.477667 36 37 38 39 40 36 H 0.000000 37 H 2.232595 0.000000 38 H 4.673699 2.456575 0.000000 39 H 6.324934 4.958249 4.303936 0.000000 40 H 4.795957 4.300030 4.958067 2.473526 0.000000 41 H 8.243431 8.933211 10.243609 7.445510 5.497666 42 H 11.039166 12.289294 13.999573 11.669057 9.540568 43 H 9.616070 11.149284 13.137386 11.562240 9.229251 44 H 5.565110 6.822623 8.795704 8.039734 5.805911 45 H 4.831317 5.588011 7.304709 6.364381 4.279686 46 H 5.850120 6.834523 8.407158 6.370347 4.054199 47 H 5.452235 6.920802 8.817564 7.555823 5.195349 48 H 6.738752 8.086174 9.892235 8.071770 5.697310 41 42 43 44 45 41 H 0.000000 42 H 4.290772 0.000000 43 H 4.955501 2.523535 0.000000 44 H 4.623509 6.207758 4.700526 0.000000 45 H 4.468947 7.181916 6.133269 1.772135 0.000000 46 H 3.480512 6.494068 6.183514 4.678121 4.361004 47 H 4.838528 6.900109 6.073062 4.793620 4.917998 48 H 3.443100 5.180667 4.689806 4.428078 4.786284 46 47 48 46 H 0.000000 47 H 1.773426 0.000000 48 H 1.771569 1.770584 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420380 0.0697230 0.0645593 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7926245912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000727 -0.001019 0.000869 Rot= 1.000000 0.000039 0.000014 0.000032 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 892 636. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1377 32. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506182 A.U. after 9 cycles NFock= 9 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 0.000004372 -0.000013900 -0.000017311 2 9 -0.000039192 -0.000013866 0.000005081 3 9 0.000003949 -0.000004974 -0.000001941 4 8 0.000081008 -0.000009220 -0.000067803 5 7 0.000047032 0.000050159 -0.000046134 6 7 0.000024776 -0.000006632 -0.000011768 7 7 -0.000013851 -0.000081349 -0.000051101 8 7 -0.000026194 0.000016867 0.000051513 9 7 0.000017601 -0.000017054 -0.000002887 10 6 -0.000021177 0.000049521 0.000056921 11 6 -0.000017107 0.000070921 0.000077897 12 6 0.000021775 -0.000028526 -0.000008514 13 6 0.000098743 0.000002959 -0.000063208 14 6 -0.000069760 -0.000005896 0.000013121 15 6 0.000025396 0.000022506 -0.000043611 16 6 -0.000023091 -0.000013347 -0.000042157 17 6 0.000032760 0.000003248 0.000012448 18 6 -0.000009722 0.000002070 -0.000008667 19 6 0.000002604 0.000009567 0.000048949 20 6 0.000042388 -0.000019713 0.000038909 21 6 -0.000025963 0.000018532 -0.000048699 22 6 0.000070267 -0.000036168 0.000069884 23 6 -0.000077272 0.000046663 -0.000122553 24 6 0.000074568 -0.000046001 0.000033745 25 6 -0.000035325 0.000034752 0.000001302 26 6 -0.000012768 -0.000009486 0.000022067 27 6 -0.000053094 0.000004647 0.000008821 28 6 -0.000005181 -0.000019190 0.000027299 29 6 0.000015788 0.000031861 -0.000015393 30 6 -0.000011193 0.000009603 0.000033241 31 6 0.000035509 -0.000007307 -0.000027680 32 1 0.000009420 -0.000007106 -0.000002663 33 1 0.000010671 0.000004323 -0.000001160 34 1 -0.000056301 -0.000021706 0.000040878 35 1 -0.000040975 -0.000030227 0.000029384 36 1 0.000004222 0.000006214 -0.000003051 37 1 -0.000007548 -0.000005358 0.000010458 38 1 -0.000016419 0.000003076 -0.000006445 39 1 -0.000011663 0.000003158 -0.000015978 40 1 0.000005890 -0.000019111 0.000005236 41 1 0.000014689 -0.000016785 -0.000010967 42 1 -0.000012163 -0.000004853 0.000001979 43 1 -0.000004515 0.000000698 -0.000002794 44 1 -0.000030811 0.000012537 0.000025674 45 1 -0.000016379 0.000050623 -0.000024602 46 1 -0.000001172 -0.000015126 -0.000004114 47 1 -0.000006005 -0.000003876 0.000023784 48 1 0.000001416 0.000002274 0.000012608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122553 RMS 0.000033531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115322 RMS 0.000023000 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 DE= -8.55D-07 DEPred=-1.48D-06 R= 5.79D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 3.3233D-01 5.7912D-02 Trust test= 5.79D-01 RLast= 1.93D-02 DXMaxT set to 1.98D-01 ITU= 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00060 0.00221 0.00296 0.00425 0.00606 Eigenvalues --- 0.00701 0.00895 0.01030 0.01107 0.01301 Eigenvalues --- 0.01558 0.01784 0.01823 0.01876 0.01965 Eigenvalues --- 0.02044 0.02118 0.02126 0.02134 0.02169 Eigenvalues --- 0.02175 0.02184 0.02200 0.02212 0.02217 Eigenvalues --- 0.02230 0.02233 0.02246 0.02259 0.02369 Eigenvalues --- 0.02464 0.02719 0.03163 0.04178 0.04275 Eigenvalues --- 0.04424 0.04701 0.04936 0.05258 0.05376 Eigenvalues --- 0.05506 0.05638 0.05850 0.06017 0.06256 Eigenvalues --- 0.07515 0.07628 0.08960 0.09071 0.12289 Eigenvalues --- 0.12773 0.14568 0.15359 0.15776 0.15893 Eigenvalues --- 0.15961 0.15988 0.16000 0.16004 0.16010 Eigenvalues --- 0.16036 0.16046 0.16092 0.16483 0.17307 Eigenvalues --- 0.18664 0.18878 0.19253 0.20288 0.21349 Eigenvalues --- 0.22075 0.22437 0.22757 0.23086 0.23414 Eigenvalues --- 0.23548 0.24371 0.24593 0.24728 0.24989 Eigenvalues --- 0.25046 0.25336 0.25571 0.25824 0.26174 Eigenvalues --- 0.27676 0.29484 0.29814 0.30507 0.31052 Eigenvalues --- 0.31762 0.33095 0.33396 0.34322 0.34377 Eigenvalues --- 0.34433 0.34527 0.34582 0.35141 0.35313 Eigenvalues --- 0.35326 0.35399 0.35475 0.35494 0.35505 Eigenvalues --- 0.35631 0.35949 0.36006 0.36374 0.37149 Eigenvalues --- 0.37358 0.37411 0.38909 0.41451 0.41746 Eigenvalues --- 0.42260 0.43247 0.43739 0.44865 0.45329 Eigenvalues --- 0.45595 0.46675 0.47006 0.47049 0.47576 Eigenvalues --- 0.48125 0.48781 0.48960 0.49597 0.50994 Eigenvalues --- 0.51613 0.51942 0.52850 0.55251 0.56814 Eigenvalues --- 0.61976 0.63069 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.33169175D-06. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31997 0.42799 0.88812 0.12382 -0.01752 RFO-DIIS coefs: -0.27465 -0.14181 -0.28805 -0.03786 0.00000 Iteration 1 RMS(Cart)= 0.00290593 RMS(Int)= 0.00000347 Iteration 2 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29422 -0.00002 -0.00010 -0.00005 -0.00016 3.29406 R2 3.23667 0.00000 0.00001 0.00001 0.00002 3.23669 R3 2.57238 0.00003 0.00006 0.00002 0.00008 2.57246 R4 2.54552 0.00001 -0.00002 0.00006 0.00004 2.54556 R5 2.66334 0.00003 0.00000 0.00002 0.00002 2.66337 R6 1.83955 0.00005 0.00029 -0.00006 0.00023 1.83979 R7 2.56740 0.00002 0.00008 -0.00001 0.00007 2.56747 R8 2.55110 -0.00000 0.00001 -0.00004 -0.00003 2.55107 R9 2.73096 0.00008 -0.00004 0.00028 0.00023 2.73119 R10 2.50703 -0.00002 0.00001 -0.00004 -0.00003 2.50700 R11 2.56891 -0.00001 -0.00001 -0.00005 -0.00006 2.56884 R12 2.49897 -0.00003 -0.00014 0.00004 -0.00010 2.49888 R13 2.46970 0.00003 -0.00001 0.00010 0.00009 2.46979 R14 2.60580 0.00001 0.00001 -0.00002 -0.00001 2.60579 R15 2.20921 0.00002 -0.00003 0.00006 0.00003 2.20923 R16 2.04350 0.00001 0.00004 -0.00000 0.00003 2.04354 R17 2.04453 -0.00001 0.00002 -0.00001 0.00001 2.04454 R18 2.93178 0.00010 0.00024 0.00016 0.00039 2.93217 R19 2.06376 0.00003 -0.00005 0.00022 0.00017 2.06393 R20 2.06492 -0.00004 0.00001 -0.00012 -0.00011 2.06481 R21 2.95497 0.00012 0.00025 0.00027 0.00053 2.95549 R22 2.87150 -0.00005 -0.00019 0.00009 -0.00010 2.87140 R23 2.88750 0.00000 -0.00001 0.00002 0.00002 2.88751 R24 2.83493 0.00002 -0.00014 0.00016 0.00002 2.83495 R25 2.06855 0.00001 0.00006 -0.00010 -0.00004 2.06852 R26 2.06441 0.00001 0.00004 -0.00002 0.00002 2.06444 R27 2.06421 0.00001 0.00000 0.00004 0.00004 2.06425 R28 2.06560 -0.00001 -0.00006 0.00002 -0.00004 2.06556 R29 2.59904 -0.00002 -0.00001 -0.00006 -0.00007 2.59897 R30 2.04177 -0.00001 -0.00001 -0.00001 -0.00002 2.04175 R31 2.76603 0.00003 -0.00001 0.00015 0.00014 2.76618 R32 2.69102 0.00004 0.00000 0.00019 0.00020 2.69122 R33 2.65340 -0.00001 -0.00001 -0.00007 -0.00008 2.65332 R34 2.65210 -0.00001 -0.00005 -0.00001 -0.00006 2.65204 R35 2.61429 0.00003 0.00002 0.00008 0.00010 2.61439 R36 2.05141 0.00001 -0.00000 0.00004 0.00004 2.05146 R37 2.65393 -0.00002 -0.00006 -0.00003 -0.00009 2.65384 R38 2.04986 -0.00000 0.00000 -0.00002 -0.00001 2.04985 R39 2.65139 -0.00002 -0.00004 -0.00005 -0.00009 2.65129 R40 2.61708 0.00002 0.00005 0.00003 0.00008 2.61717 R41 2.05008 -0.00001 -0.00001 -0.00003 -0.00004 2.05004 R42 2.04952 -0.00001 -0.00000 -0.00002 -0.00002 2.04949 R43 2.63746 -0.00003 -0.00009 0.00001 -0.00008 2.63738 R44 2.63628 -0.00000 0.00001 0.00001 0.00002 2.63631 R45 2.62053 -0.00002 0.00004 -0.00007 -0.00003 2.62049 R46 2.04563 0.00002 0.00005 -0.00002 0.00003 2.04566 R47 2.62047 0.00002 -0.00002 0.00003 0.00001 2.62048 R48 2.62826 0.00001 0.00010 -0.00006 0.00004 2.62830 R49 2.04799 -0.00000 -0.00001 -0.00000 -0.00002 2.04797 R50 2.61736 -0.00002 -0.00007 0.00003 -0.00004 2.61732 R51 2.04847 0.00000 0.00000 0.00001 0.00002 2.04849 A1 1.55959 0.00001 0.00000 0.00006 0.00006 1.55965 A2 1.85669 -0.00008 0.00010 -0.00069 -0.00058 1.85611 A3 1.91531 0.00000 0.00005 -0.00005 -0.00001 1.91530 A4 2.12165 -0.00002 -0.00004 -0.00005 -0.00010 2.12155 A5 2.23976 0.00002 0.00004 0.00020 0.00023 2.23999 A6 1.77435 -0.00000 0.00001 0.00001 0.00002 1.77437 A7 1.77868 0.00002 0.00019 -0.00007 0.00012 1.77880 A8 1.95450 0.00002 0.00002 0.00011 0.00013 1.95463 A9 2.02374 -0.00001 -0.00012 0.00005 -0.00007 2.02367 A10 2.11331 -0.00000 0.00010 -0.00010 0.00000 2.11331 A11 2.14608 0.00001 0.00003 0.00006 0.00009 2.14617 A12 1.93261 -0.00001 -0.00010 0.00007 -0.00004 1.93257 A13 2.13551 0.00002 -0.00006 0.00007 -0.00001 2.13550 A14 2.21491 -0.00000 0.00022 -0.00012 0.00008 2.21499 A15 1.96940 0.00011 -0.00001 0.00057 0.00056 1.96996 A16 1.87748 -0.00003 0.00012 -0.00004 0.00008 1.87756 A17 1.88627 -0.00006 -0.00006 -0.00020 -0.00026 1.88600 A18 1.93197 -0.00002 0.00011 -0.00011 0.00000 1.93197 A19 1.90458 -0.00001 0.00020 -0.00025 -0.00005 1.90453 A20 1.89213 -0.00000 -0.00038 0.00001 -0.00037 1.89175 A21 1.91740 0.00002 0.00019 -0.00013 0.00006 1.91746 A22 1.92635 -0.00002 0.00006 -0.00025 -0.00019 1.92616 A23 1.86394 0.00001 0.00005 0.00027 0.00032 1.86426 A24 1.90257 0.00001 -0.00001 -0.00019 -0.00020 1.90237 A25 1.92707 -0.00001 -0.00045 0.00035 -0.00010 1.92696 A26 1.92645 -0.00001 0.00017 -0.00005 0.00012 1.92657 A27 1.94021 -0.00005 -0.00019 0.00010 -0.00009 1.94012 A28 1.92558 0.00005 -0.00025 0.00023 -0.00002 1.92556 A29 1.87915 0.00003 0.00034 0.00017 0.00051 1.87966 A30 1.92353 0.00001 0.00021 0.00012 0.00032 1.92385 A31 1.90518 0.00001 0.00007 -0.00032 -0.00026 1.90492 A32 1.88883 -0.00004 -0.00015 -0.00032 -0.00047 1.88836 A33 1.92468 0.00002 0.00008 0.00014 0.00021 1.92489 A34 1.93334 -0.00002 -0.00001 -0.00021 -0.00022 1.93312 A35 1.93117 -0.00000 -0.00008 0.00007 -0.00001 1.93116 A36 1.89418 -0.00000 -0.00009 -0.00007 -0.00016 1.89402 A37 1.89034 -0.00000 0.00007 -0.00011 -0.00004 1.89031 A38 1.88894 0.00002 0.00004 0.00017 0.00021 1.88915 A39 1.98712 -0.00003 0.00002 -0.00012 -0.00011 1.98701 A40 2.13968 -0.00006 -0.00009 0.00010 0.00001 2.13968 A41 2.15637 0.00008 0.00010 0.00002 0.00011 2.15648 A42 1.93217 0.00001 0.00001 0.00002 0.00003 1.93220 A43 2.10250 -0.00001 -0.00003 -0.00003 -0.00006 2.10244 A44 2.24838 -0.00000 0.00002 0.00001 0.00003 2.24841 A45 1.99136 -0.00001 -0.00004 -0.00006 -0.00010 1.99126 A46 2.08845 0.00005 0.00011 0.00012 0.00023 2.08867 A47 2.20336 -0.00004 -0.00006 -0.00007 -0.00013 2.20323 A48 2.11589 -0.00003 -0.00012 -0.00004 -0.00016 2.11573 A49 2.09698 0.00002 0.00009 -0.00003 0.00006 2.09704 A50 2.07032 0.00001 0.00003 0.00008 0.00010 2.07042 A51 2.11146 -0.00001 -0.00001 -0.00005 -0.00006 2.11140 A52 2.09643 0.00001 0.00006 0.00004 0.00010 2.09653 A53 2.07524 -0.00000 -0.00005 0.00001 -0.00004 2.07520 A54 2.09274 -0.00002 -0.00005 -0.00009 -0.00014 2.09259 A55 2.10085 -0.00001 -0.00009 -0.00002 -0.00011 2.10075 A56 2.08958 0.00003 0.00014 0.00011 0.00025 2.08983 A57 2.09656 -0.00005 -0.00000 -0.00029 -0.00029 2.09627 A58 2.09859 0.00000 -0.00009 0.00009 -0.00001 2.09858 A59 2.08803 0.00005 0.00010 0.00020 0.00030 2.08833 A60 2.09337 -0.00004 -0.00007 -0.00018 -0.00024 2.09313 A61 2.08948 0.00004 0.00014 0.00013 0.00027 2.08975 A62 2.10033 0.00000 -0.00007 0.00005 -0.00003 2.10030 A63 2.11044 0.00001 0.00000 0.00005 0.00005 2.11049 A64 2.08010 0.00001 0.00008 -0.00000 0.00008 2.08018 A65 2.09263 -0.00002 -0.00009 -0.00004 -0.00013 2.09250 A66 2.10529 -0.00000 0.00012 -0.00008 0.00004 2.10533 A67 2.13548 -0.00000 -0.00020 0.00022 0.00001 2.13549 A68 2.04213 0.00001 0.00009 -0.00015 -0.00006 2.04207 A69 2.09227 -0.00000 -0.00002 0.00007 0.00005 2.09231 A70 2.08926 0.00002 0.00002 0.00004 0.00006 2.08932 A71 2.10165 -0.00002 0.00000 -0.00011 -0.00010 2.10154 A72 2.06986 -0.00001 -0.00003 -0.00000 -0.00003 2.06983 A73 2.07469 0.00000 0.00005 -0.00005 0.00000 2.07470 A74 2.13863 0.00000 -0.00002 0.00005 0.00003 2.13866 A75 2.06242 -0.00001 0.00002 -0.00007 -0.00005 2.06237 A76 2.10008 0.00001 0.00002 0.00006 0.00009 2.10016 A77 2.12067 0.00000 -0.00004 0.00000 -0.00003 2.12064 A78 2.07970 -0.00001 -0.00001 -0.00001 -0.00001 2.07968 A79 2.12055 0.00000 0.00001 -0.00006 -0.00005 2.12050 A80 2.08292 0.00001 0.00000 0.00007 0.00007 2.08299 A81 2.07748 -0.00000 -0.00003 0.00003 -0.00001 2.07747 A82 2.05421 -0.00001 0.00009 -0.00014 -0.00006 2.05415 A83 2.15119 0.00001 -0.00004 0.00010 0.00006 2.15125 A84 3.14038 0.00003 0.00043 -0.00060 -0.00017 3.14021 A85 3.14203 0.00002 0.00153 -0.00092 0.00061 3.14264 D1 -0.00006 0.00001 -0.00031 0.00020 -0.00011 -0.00017 D2 3.13654 0.00001 0.00089 -0.00005 0.00085 3.13739 D3 0.00478 -0.00001 0.00027 -0.00050 -0.00023 0.00455 D4 -3.12092 0.00000 0.00035 -0.00024 0.00012 -3.12080 D5 1.21452 0.00002 0.00285 -0.00053 0.00232 1.21684 D6 -0.88397 0.00000 0.00271 -0.00005 0.00265 -0.88131 D7 -2.97844 0.00002 0.00244 -0.00002 0.00242 -2.97602 D8 0.01062 -0.00000 -0.00060 0.00082 0.00022 0.01084 D9 3.03987 0.00001 -0.00044 0.00171 0.00126 3.04113 D10 -0.01354 0.00003 0.00073 0.00018 0.00091 -0.01262 D11 -3.13754 0.00000 -0.00000 -0.00060 -0.00061 -3.13816 D12 -3.03306 0.00001 0.00058 -0.00076 -0.00018 -3.03324 D13 0.12612 -0.00001 -0.00016 -0.00155 -0.00171 0.12441 D14 -1.35494 0.00000 0.00059 -0.00035 0.00024 -1.35470 D15 2.79227 -0.00003 0.00037 -0.00055 -0.00018 2.79209 D16 0.75266 0.00002 0.00079 -0.00044 0.00035 0.75301 D17 1.65173 0.00002 0.00077 0.00069 0.00146 1.65319 D18 -0.48424 -0.00001 0.00055 0.00049 0.00104 -0.48319 D19 -2.52385 0.00004 0.00097 0.00061 0.00158 -2.52228 D20 -0.00480 -0.00002 0.00030 -0.00161 -0.00131 -0.00611 D21 3.12623 0.00001 0.00026 0.00010 0.00036 3.12659 D22 -0.00288 0.00004 0.00012 0.00172 0.00184 -0.00104 D23 -3.13369 0.00000 0.00015 -0.00002 0.00014 -3.13356 D24 0.00968 -0.00004 -0.00050 -0.00107 -0.00157 0.00811 D25 3.13269 -0.00001 0.00028 -0.00023 0.00004 3.13273 D26 -0.00470 0.00000 0.00026 0.00016 0.00042 -0.00429 D27 -3.14125 0.00000 -0.00098 0.00042 -0.00055 3.14138 D28 0.00859 -0.00001 -0.00004 -0.00056 -0.00060 0.00798 D29 -3.14017 -0.00002 -0.00055 -0.00037 -0.00092 -3.14109 D30 1.21788 -0.00000 -0.00019 0.00008 -0.00011 1.21776 D31 -2.95245 -0.00001 -0.00001 -0.00043 -0.00044 -2.95289 D32 -0.83343 -0.00002 -0.00009 -0.00039 -0.00048 -0.83391 D33 -2.96019 0.00002 0.00004 0.00034 0.00038 -2.95982 D34 -0.84734 0.00002 0.00022 -0.00017 0.00005 -0.84729 D35 1.27168 0.00000 0.00014 -0.00013 0.00001 1.27169 D36 -0.87924 -0.00000 -0.00024 0.00013 -0.00011 -0.87935 D37 1.23361 -0.00000 -0.00006 -0.00038 -0.00044 1.23317 D38 -2.93055 -0.00002 -0.00014 -0.00034 -0.00048 -2.93103 D39 -0.99086 0.00000 -0.00006 -0.00053 -0.00059 -0.99144 D40 1.14859 0.00001 -0.00011 -0.00015 -0.00025 1.14834 D41 -3.07681 0.00001 -0.00023 -0.00030 -0.00054 -3.07734 D42 -3.09823 -0.00001 -0.00032 -0.00009 -0.00041 -3.09864 D43 -0.95879 -0.00000 -0.00037 0.00029 -0.00008 -0.95886 D44 1.09900 -0.00001 -0.00049 0.00013 -0.00036 1.09864 D45 1.06556 -0.00000 0.00014 -0.00037 -0.00023 1.06533 D46 -3.07818 0.00001 0.00009 0.00001 0.00010 -3.07808 D47 -1.02039 0.00000 -0.00004 -0.00015 -0.00018 -1.02058 D48 0.01513 -0.00001 0.00064 -0.00053 0.00012 0.01525 D49 -3.10021 -0.00001 0.00070 -0.00000 0.00070 -3.09951 D50 2.09911 0.00001 0.00064 -0.00033 0.00032 2.09943 D51 -1.01623 0.00001 0.00070 0.00020 0.00090 -1.01533 D52 -2.07928 0.00001 0.00045 -0.00037 0.00008 -2.07920 D53 1.08856 0.00001 0.00051 0.00016 0.00067 1.08923 D54 1.02138 0.00001 -0.00011 0.00018 0.00007 1.02145 D55 3.11861 0.00000 -0.00018 0.00005 -0.00013 3.11848 D56 -1.06966 0.00001 -0.00020 0.00018 -0.00002 -1.06967 D57 -1.11925 -0.00002 0.00020 -0.00027 -0.00006 -1.11931 D58 0.97799 -0.00003 0.00013 -0.00040 -0.00027 0.97772 D59 3.07290 -0.00003 0.00012 -0.00027 -0.00015 3.07275 D60 3.09174 0.00002 0.00023 0.00025 0.00048 3.09222 D61 -1.09421 0.00001 0.00015 0.00012 0.00028 -1.09393 D62 1.00071 0.00001 0.00014 0.00025 0.00039 1.00110 D63 2.28096 0.00001 -0.00314 0.00029 -0.00285 2.27812 D64 -0.86611 0.00002 -0.00181 0.00001 -0.00180 -0.86790 D65 -1.85302 -0.00001 -0.00342 0.00066 -0.00276 -1.85578 D66 1.28309 -0.00001 -0.00209 0.00038 -0.00171 1.28138 D67 0.22914 -0.00002 -0.00331 0.00014 -0.00317 0.22597 D68 -2.91793 -0.00002 -0.00198 -0.00014 -0.00212 -2.92005 D69 -0.00852 0.00002 -0.00019 0.00071 0.00051 -0.00800 D70 3.14079 0.00002 0.00035 0.00050 0.00086 -3.14154 D71 3.11549 0.00000 -0.00028 0.00042 0.00013 3.11562 D72 -0.01839 0.00001 0.00026 0.00021 0.00048 -0.01791 D73 3.00478 0.00001 0.00021 -0.00008 0.00014 3.00492 D74 -0.13698 -0.00001 -0.00000 -0.00049 -0.00049 -0.13747 D75 -0.14491 -0.00000 -0.00036 0.00014 -0.00023 -0.14514 D76 2.99651 -0.00001 -0.00058 -0.00027 -0.00085 2.99566 D77 3.13678 -0.00001 -0.00021 -0.00031 -0.00052 3.13625 D78 -0.01651 -0.00001 0.00007 -0.00048 -0.00041 -0.01692 D79 -0.00464 0.00000 0.00000 0.00009 0.00009 -0.00456 D80 3.12525 0.00001 0.00028 -0.00008 0.00020 3.12546 D81 -3.13833 0.00001 0.00025 0.00042 0.00067 -3.13766 D82 -0.00243 0.00000 0.00007 0.00011 0.00018 -0.00226 D83 0.00310 0.00000 0.00004 0.00002 0.00006 0.00315 D84 3.13899 -0.00001 -0.00014 -0.00029 -0.00043 3.13856 D85 0.00295 -0.00000 0.00001 -0.00019 -0.00018 0.00277 D86 3.13894 0.00000 0.00017 -0.00003 0.00014 3.13908 D87 -3.12709 -0.00001 -0.00027 -0.00002 -0.00029 -3.12738 D88 0.00890 -0.00000 -0.00011 0.00014 0.00003 0.00893 D89 3.14035 0.00000 -0.00001 0.00018 0.00017 3.14052 D90 0.00035 0.00000 -0.00006 0.00018 0.00012 0.00047 D91 0.00433 -0.00000 -0.00017 0.00002 -0.00015 0.00418 D92 -3.13567 -0.00001 -0.00022 0.00002 -0.00019 -3.13587 D93 3.14131 0.00000 0.00005 -0.00008 -0.00002 3.14129 D94 0.00141 0.00000 0.00013 0.00002 0.00015 0.00156 D95 -0.00188 0.00000 0.00010 -0.00008 0.00003 -0.00185 D96 3.14141 0.00001 0.00018 0.00002 0.00020 -3.14158 D97 0.00012 -0.00000 -0.00009 -0.00002 -0.00011 0.00001 D98 -3.13574 0.00001 0.00009 0.00029 0.00038 -3.13536 D99 3.14001 -0.00001 -0.00017 -0.00012 -0.00029 3.13972 D100 0.00415 0.00001 0.00001 0.00020 0.00020 0.00435 D101 -3.12351 0.00001 0.00064 0.00057 0.00121 -3.12230 D102 0.01326 0.00001 0.00068 0.00019 0.00087 0.01413 D103 -0.00681 0.00001 0.00058 0.00008 0.00066 -0.00615 D104 3.12996 0.00001 0.00062 -0.00030 0.00032 3.13028 D105 0.00913 -0.00002 -0.00103 -0.00026 -0.00128 0.00785 D106 3.12337 -0.00002 -0.00102 -0.00060 -0.00162 3.12175 D107 -3.10711 -0.00002 -0.00098 0.00025 -0.00072 -3.10783 D108 0.00713 -0.00002 -0.00097 -0.00009 -0.00106 0.00607 D109 -3.14078 -0.00000 0.00025 -0.00032 -0.00007 -3.14085 D110 0.00111 0.00000 0.00019 0.00003 0.00023 0.00134 D111 0.00567 0.00000 0.00021 0.00006 0.00027 0.00594 D112 -3.13562 0.00000 0.00016 0.00042 0.00058 -3.13505 D113 -3.13662 -0.00001 -0.00068 0.00022 -0.00046 -3.13707 D114 -0.00102 0.00000 -0.00032 0.00051 0.00019 -0.00083 D115 0.00468 -0.00001 -0.00063 -0.00014 -0.00076 0.00392 D116 3.14027 0.00000 -0.00027 0.00015 -0.00011 3.14016 D117 -0.00445 0.00001 0.00026 0.00012 0.00038 -0.00407 D118 3.13102 0.00001 0.00034 0.00023 0.00057 3.13159 D119 -3.13996 -0.00001 -0.00011 -0.00017 -0.00028 -3.14024 D120 -0.00450 -0.00000 -0.00002 -0.00007 -0.00009 -0.00458 D121 3.11310 0.00001 0.00056 -0.00035 0.00021 3.11331 D122 -0.00148 0.00001 0.00055 -0.00001 0.00054 -0.00094 D123 -0.02250 0.00001 0.00047 -0.00045 0.00002 -0.02248 D124 -3.13708 0.00000 0.00047 -0.00011 0.00036 -3.13673 Item Value Threshold Converged? Maximum Force 0.000115 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.015293 0.000006 NO RMS Displacement 0.002906 0.000004 NO Predicted change in Energy=-8.135994D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889530 8.120707 6.733425 2 9 0 -1.804984 10.939343 2.994808 3 9 0 2.390949 9.351625 -0.060682 4 8 0 1.184567 8.321751 4.461058 5 7 0 1.092199 11.284887 4.951587 6 7 0 2.379050 11.052485 5.320258 7 7 0 2.221095 12.968274 4.099260 8 7 0 -0.463621 7.306872 6.529760 9 7 0 3.539188 3.962090 12.103120 10 6 0 3.003441 12.093769 4.785607 11 6 0 1.024585 12.418878 4.222263 12 6 0 0.044673 10.324684 5.215311 13 6 0 0.056148 9.131919 4.222958 14 6 0 -1.257376 8.303318 4.407643 15 6 0 -1.270040 7.078636 3.493972 16 6 0 -1.411837 7.883748 5.839659 17 6 0 -2.156663 7.394243 8.100461 18 6 0 -0.862192 7.024427 7.819255 19 6 0 2.790165 4.485384 11.373829 20 6 0 0.072195 6.376352 8.741003 21 6 0 -0.237869 6.220412 10.101507 22 6 0 0.646433 5.601472 10.966911 23 6 0 1.875962 5.122057 10.486681 24 6 0 2.198701 5.275507 9.129952 25 6 0 1.304676 5.895341 8.272866 26 6 0 0.168927 9.633414 2.793062 27 6 0 1.243715 9.252088 1.988554 28 6 0 1.343415 9.737242 0.693319 29 6 0 0.407830 10.602798 0.147034 30 6 0 -0.664884 10.995733 0.940329 31 6 0 -0.761760 10.509124 2.233433 32 1 0 4.069776 12.227443 4.905901 33 1 0 0.091868 12.797542 3.825761 34 1 0 1.031534 7.883394 5.316785 35 1 0 -2.099646 8.952840 4.149033 36 1 0 -2.713542 7.266757 9.017521 37 1 0 -1.177979 6.596839 10.492644 38 1 0 0.397758 5.488343 12.016677 39 1 0 3.148121 4.905648 8.757569 40 1 0 1.552273 6.008472 7.223040 41 1 0 1.997496 8.582320 2.382343 42 1 0 0.521691 10.961154 -0.869387 43 1 0 -1.422448 11.677547 0.571120 44 1 0 -0.908636 10.855688 5.169509 45 1 0 0.179989 9.946266 6.231370 46 1 0 -0.407513 6.441467 3.702575 47 1 0 -2.179203 6.492253 3.645037 48 1 0 -1.228058 7.380452 2.444257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806060 0.000000 3 F 8.692440 5.427957 0.000000 4 O 4.669297 4.235457 4.791882 0.000000 5 N 5.388984 3.513126 5.526942 3.004884 0.000000 6 N 6.192762 4.788179 5.643366 3.101922 1.358645 7 N 7.520388 4.641734 5.514900 4.774460 2.198786 8 N 2.566874 5.243089 7.467497 2.833025 4.553659 9 N 9.351798 12.657156 13.353787 9.107799 10.524046 10 C 7.369283 5.259336 5.601876 4.200209 2.081991 11 C 6.332496 3.420837 5.442298 4.107197 1.349970 12 C 3.971365 2.954602 5.855592 2.424870 1.445285 13 C 4.000252 2.870357 4.883558 1.409394 2.497914 14 C 2.847198 3.040494 5.863033 2.442597 3.834857 15 C 3.768649 3.929427 5.586133 2.916451 5.039580 16 C 1.743142 4.193376 7.171462 2.972154 4.315856 17 C 1.712784 6.225681 9.545489 5.026862 5.967212 18 C 2.547735 6.284164 8.836978 4.141227 5.494969 19 C 8.185833 11.531564 12.433331 8.067345 9.505868 20 C 3.980573 7.573867 9.575935 4.831137 6.284410 21 C 4.688967 8.673485 10.953779 6.184951 7.344363 22 C 6.063991 9.902361 11.777725 7.072174 8.287584 23 C 6.766739 10.174397 11.375470 6.857420 8.320579 24 C 6.303063 9.260050 10.055817 5.666273 7.402414 25 C 4.991342 7.935354 9.087019 4.520152 6.334291 26 C 5.212380 2.375390 3.627760 2.352487 2.870370 27 C 6.393554 3.626837 2.350621 2.642404 3.596498 28 C 7.550755 4.080970 1.347050 4.027990 4.537749 29 C 7.772638 3.622102 2.354005 4.941386 4.900749 30 C 6.839209 2.350295 3.611541 4.792304 4.388751 31 C 5.521039 1.361285 4.067227 3.679008 3.380433 32 H 8.284750 6.310648 5.979610 4.876141 3.123535 33 H 6.262270 2.782343 5.680190 4.650838 2.134542 34 H 4.175875 4.772446 5.737670 0.973573 3.421579 35 H 2.827622 2.316302 6.168158 3.358822 4.033659 36 H 2.444851 7.112415 10.621500 6.088482 6.867376 37 H 4.402648 8.687234 11.476009 6.703505 7.604921 38 H 6.756357 10.768454 12.835901 8.107691 9.165025 39 H 7.133512 9.702996 9.904624 5.829692 7.707594 40 H 4.942760 7.311813 8.058080 3.621465 5.762962 41 H 6.559575 4.515476 2.591333 2.247177 3.837245 42 H 8.803824 4.510642 2.595903 5.984939 5.857817 43 H 7.264808 2.562331 4.511217 5.761033 5.066174 44 H 3.721545 2.353670 6.364304 3.362178 2.057922 45 H 3.606476 3.924494 6.695659 2.604271 2.064432 46 H 4.262195 4.762851 5.519285 2.577883 5.221866 47 H 3.562944 4.509928 6.541762 3.915086 5.947982 48 H 4.658908 3.647143 4.822599 3.282421 5.187958 6 7 8 9 10 6 N 0.000000 7 N 2.277286 0.000000 8 N 4.855233 6.720603 0.000000 9 N 9.880629 12.120664 7.633636 0.000000 10 C 1.326645 1.359374 6.162546 10.952498 0.000000 11 C 2.215220 1.322348 5.802750 11.829979 2.083009 12 C 2.447452 3.601521 3.330665 10.006805 3.473991 13 C 3.207571 4.406804 2.987020 10.047668 4.216120 14 C 4.649127 5.827236 2.475143 10.053539 5.715324 15 C 5.695846 6.873299 3.149351 10.342097 6.714352 16 C 4.968047 6.486878 1.306958 8.895111 6.191121 17 C 6.456389 8.139054 2.311088 7.761680 7.726608 18 C 5.742463 7.659918 1.378924 6.863057 7.060054 19 C 8.941004 11.189397 6.481738 1.169075 10.066661 20 C 6.236129 8.343680 2.458163 5.399308 7.544947 21 C 7.284061 9.359867 3.740153 4.834525 8.559276 22 C 8.037425 10.193820 4.881488 3.513769 9.268977 23 C 7.881307 10.123309 5.089626 2.593206 9.076245 24 C 6.922411 9.191683 4.239741 3.515920 8.124632 25 C 6.038899 8.263485 2.856171 4.837494 7.312132 26 C 3.644877 4.127813 4.447002 11.410511 4.249477 27 C 3.953564 4.384107 5.226989 11.642926 4.358359 28 C 4.920464 4.776016 6.575418 12.975260 5.005570 29 C 5.554293 4.950102 7.236141 14.030410 5.520557 30 C 5.334091 4.711543 6.699995 13.847536 5.426643 31 C 4.437163 4.292570 5.366724 12.600497 4.816786 32 H 2.100184 2.148748 6.884812 10.972582 1.081393 33 H 3.241905 2.153500 6.145537 12.588244 3.145451 34 H 3.443682 5.362222 2.009770 8.229174 4.679510 35 H 5.083207 5.898728 3.324703 10.953152 6.025957 36 H 7.344112 9.002624 3.354506 7.716111 8.596105 37 H 7.697975 9.644908 4.088876 5.638014 8.959396 38 H 8.929010 11.043524 5.844252 3.493637 10.134575 39 H 7.084503 9.357626 4.875827 3.497992 8.213799 40 H 5.454009 7.657948 2.496059 5.652495 6.714001 41 H 3.857284 4.715337 4.988480 10.872757 4.372400 42 H 6.462958 5.621741 8.310956 15.045868 6.278604 43 H 6.115259 5.233465 7.451680 14.735438 6.125654 44 H 3.297019 3.924751 3.826541 10.741499 4.121234 45 H 2.624827 4.224280 2.733069 9.031723 3.830650 46 H 5.625239 7.047422 2.957203 9.606921 6.689999 47 H 6.661813 7.842691 3.453759 10.518598 7.716066 48 H 5.896307 6.771961 4.157056 11.300685 6.752989 11 12 13 14 15 11 C 0.000000 12 C 2.516350 0.000000 13 C 3.426656 1.551640 0.000000 14 C 4.709516 2.536450 1.563980 0.000000 15 C 5.857807 3.902347 2.550719 1.528006 0.000000 16 C 5.396251 2.910224 2.515280 1.500189 2.484062 17 C 7.099839 4.664489 4.790728 3.907945 4.701643 18 C 6.752657 4.300538 4.268280 3.664809 4.344808 19 C 10.826010 8.919781 8.955450 8.915546 9.235928 20 C 7.605142 5.293448 5.292083 4.925340 5.461331 21 C 8.635988 6.387471 6.566632 6.148006 6.742511 22 C 9.597412 7.466710 7.635011 7.344962 7.854916 23 C 9.654604 7.629436 7.656692 7.542741 7.913502 24 C 8.745954 6.742288 6.598563 6.588802 6.859133 25 C 7.683903 5.527687 5.332542 5.225171 5.555823 26 C 3.245547 2.522020 1.519480 2.531870 3.014763 27 C 3.881499 3.605569 2.533243 3.606607 3.648170 28 C 4.443678 4.741333 3.805500 4.755676 4.662831 29 C 4.504001 5.088877 4.347451 5.119893 5.141688 30 C 3.956101 4.385117 3.843091 4.429719 4.714972 31 C 3.285366 3.094503 2.554189 3.136623 3.689927 32 H 3.126851 4.462923 5.114479 6.635177 7.550987 33 H 1.081924 2.836917 3.687253 4.728328 5.888188 34 H 4.665687 2.635164 1.925265 2.498397 3.044261 35 H 4.666862 2.759893 2.164482 1.094612 2.151742 36 H 7.969469 5.604950 5.842760 4.944275 5.712152 37 H 8.835446 6.575861 6.874493 6.320254 7.015840 38 H 10.448834 8.353050 8.610133 8.280154 8.828765 39 H 9.029232 7.179480 6.927074 7.062182 7.207460 40 H 7.097635 4.993348 4.582008 4.592048 4.797567 41 H 4.364750 3.856820 2.731072 3.843680 3.764781 42 H 5.320034 6.136464 5.430913 6.170593 6.109267 43 H 4.457396 5.054819 4.690671 5.111905 5.451264 44 H 2.660485 1.092183 2.190468 2.686383 4.147791 45 H 3.296007 1.092651 2.170763 2.844516 4.221283 46 H 6.168502 4.191923 2.779264 2.164689 1.092452 47 H 6.761829 4.700949 3.506939 2.170551 1.092357 48 H 5.798400 4.238761 2.807241 2.169660 1.093049 16 17 18 19 20 16 C 0.000000 17 C 2.430145 0.000000 18 C 2.226958 1.375317 0.000000 19 C 7.735162 6.606626 5.693984 0.000000 20 C 3.590598 2.532629 1.463797 4.230235 0.000000 21 C 4.723160 3.010621 2.498979 3.714581 1.404075 22 C 5.977790 4.391801 3.769416 2.450882 2.425872 23 C 6.327036 5.207586 4.269855 1.424131 2.806105 24 C 5.537593 4.951575 3.761079 2.451348 2.425937 25 C 4.153757 3.775884 2.485139 3.716266 1.403400 26 C 3.852519 6.212145 5.756096 10.344209 6.782022 27 C 4.873943 7.236682 6.587442 10.639377 7.432220 28 C 6.124678 8.520912 7.937445 11.989512 8.813445 29 C 6.565851 8.951449 8.560413 13.005353 9.582891 30 C 5.851993 8.152522 7.945428 12.774190 9.095740 31 C 4.507778 6.787507 6.584421 11.508625 7.753951 32 H 7.056038 8.504916 7.738431 10.169119 8.057539 33 H 5.519264 7.247384 7.084283 11.547558 8.086512 34 H 2.498692 4.260602 3.253672 7.164289 3.862225 35 H 2.115244 4.248089 4.326731 9.801331 5.695733 36 H 3.489114 1.080447 2.218572 6.601440 2.937620 37 H 4.833331 2.704851 2.725722 4.580491 2.163283 38 H 6.867908 5.049186 4.643854 2.672600 3.409485 39 H 6.178713 5.896239 4.631659 2.673868 3.409481 40 H 3.770458 4.055421 2.686500 4.591430 2.151786 41 H 4.905567 7.166968 6.337575 9.912619 7.000403 42 H 7.630220 10.017714 9.638747 14.034882 10.657489 43 H 6.492343 8.693488 8.631388 13.644480 9.853102 44 H 3.087837 4.704216 4.658527 9.630965 5.812234 45 H 2.634639 3.932717 3.484919 7.942237 4.365108 46 H 2.766943 4.827910 4.182539 8.538123 5.061633 47 H 2.709516 4.545866 4.409289 9.405125 5.572352 48 H 3.437417 5.731940 5.399186 10.211013 6.507526 21 22 23 24 25 21 C 0.000000 22 C 1.383474 0.000000 23 C 2.413095 1.404351 0.000000 24 C 2.788124 2.426975 1.403004 0.000000 25 C 2.414341 2.788821 2.413569 1.384945 0.000000 26 C 8.076351 9.126686 9.080644 7.954088 6.729886 27 C 8.786703 9.710543 9.469691 8.229505 7.124888 28 C 10.167722 11.096715 10.839442 9.582034 8.497720 29 C 10.895585 11.922246 11.794161 10.596229 9.433643 30 C 10.339885 11.460801 11.492990 10.391873 9.146543 31 C 8.976308 10.116408 10.202655 9.149702 7.876033 32 H 9.035184 9.610340 9.297551 8.347033 7.686205 33 H 9.096832 10.153176 10.318135 9.442150 8.299880 34 H 5.222113 6.105686 5.921645 4.764830 3.572867 35 H 6.809136 8.078124 8.405126 7.537116 6.159846 36 H 2.898072 4.226432 5.274630 5.301683 4.310610 37 H 1.085584 2.131705 3.391397 3.873605 3.403394 38 H 2.146584 1.084733 2.158736 3.409087 3.873535 39 H 3.872945 3.409370 2.157556 1.084833 2.147724 40 H 3.396337 3.873341 3.397332 2.142760 1.084545 41 H 8.376214 9.187254 8.812972 7.517029 6.511383 42 H 11.975479 12.993834 12.840926 11.624359 10.481236 43 H 11.045896 12.217669 12.335814 11.285054 10.009395 44 H 6.801494 7.977149 8.300653 7.515257 6.255767 45 H 5.388372 6.443614 6.652593 5.856020 4.673608 46 H 6.404997 7.388300 7.278681 6.132556 4.910947 47 H 6.747495 7.898580 8.070310 7.122557 5.823274 48 H 7.807666 8.905848 8.911559 7.802051 6.526330 26 27 28 29 30 26 C 0.000000 27 C 1.395641 0.000000 28 C 2.408137 1.386705 0.000000 29 C 2.828117 2.431937 1.386698 0.000000 30 C 2.446175 2.789593 2.382872 1.390839 0.000000 31 C 1.395073 2.379503 2.720205 2.393695 1.385024 32 H 5.139037 5.034905 5.601785 6.220622 6.297609 33 H 3.329280 4.155999 4.554558 4.295319 3.484954 34 H 3.189959 3.604922 4.991038 5.874562 5.631860 35 H 2.729150 3.991902 4.940842 5.002579 4.065431 36 H 7.256279 8.307093 9.584077 9.977859 9.129254 37 H 8.385613 9.232253 10.594637 11.206879 10.529020 38 H 10.114794 10.744518 12.131194 12.924635 12.415556 39 H 8.173293 8.266672 9.572534 10.682136 10.617786 40 H 5.888850 6.165719 7.522274 8.513955 8.322320 41 H 2.148757 1.082518 2.148132 3.406755 3.871981 42 H 3.911632 3.407353 2.148311 1.083741 2.164308 43 H 3.412913 3.873035 3.380785 2.164452 1.084015 44 H 2.881423 4.162046 5.134096 5.198297 4.238513 45 H 3.452529 4.428869 5.662796 6.123895 5.459881 46 H 3.368683 3.682935 4.794111 5.533835 5.332690 47 H 4.013287 4.698616 5.625961 5.985427 5.467169 48 H 2.673775 3.133744 3.902912 4.282158 3.955910 31 32 33 34 35 31 C 0.000000 32 H 5.782598 0.000000 33 H 2.915655 4.161186 0.000000 34 H 4.429155 5.317001 5.220629 0.000000 35 H 2.807398 7.025499 4.437225 3.508796 0.000000 36 H 7.768285 9.355599 8.087909 5.301065 5.188634 37 H 9.148430 9.510749 9.192853 5.772928 6.829467 38 H 11.057332 10.462425 10.982216 7.143284 8.952072 39 H 9.447246 8.324271 9.795172 5.018556 8.072015 40 H 7.106813 7.098068 7.730831 2.724025 5.608506 41 H 3.368715 4.893834 4.845923 3.167416 4.477170 42 H 3.388078 6.895386 5.059791 6.928295 6.007434 43 H 2.136587 7.018350 3.760349 6.552782 4.547976 44 H 2.960105 5.170667 2.564656 3.552532 2.465909 45 H 4.145744 4.700115 3.731553 2.411852 3.243417 46 H 4.339320 7.414286 6.376852 2.599170 3.060986 47 H 4.487430 8.575076 6.704259 3.877996 2.512933 48 H 3.170248 7.590788 5.744181 3.689190 2.477565 36 37 38 39 40 36 H 0.000000 37 H 2.232203 0.000000 38 H 4.673102 2.456499 0.000000 39 H 6.324673 4.958402 4.304162 0.000000 40 H 4.795896 4.300089 4.958064 2.473405 0.000000 41 H 8.243189 8.933239 10.244620 7.448849 5.500478 42 H 11.039305 12.289503 14.000631 11.672428 9.543507 43 H 9.615804 11.149439 13.138500 11.565753 9.232302 44 H 5.562851 6.822471 8.797658 8.045771 5.811073 45 H 4.828553 5.587593 7.306866 6.371759 4.286350 46 H 5.852139 6.835408 8.407212 6.368221 4.052397 47 H 5.454261 6.921208 8.816628 7.552197 5.192308 48 H 6.739984 8.086599 9.892148 8.070533 5.696432 41 42 43 44 45 41 H 0.000000 42 H 4.290758 0.000000 43 H 4.955500 2.523481 0.000000 44 H 4.624079 6.206869 4.699429 0.000000 45 H 4.469752 7.181052 6.132174 1.771921 0.000000 46 H 3.479990 6.495677 6.184871 4.678501 4.361602 47 H 4.838139 6.902603 6.075271 4.793530 4.917836 48 H 3.442749 5.182980 4.691636 4.427900 4.786253 46 47 48 46 H 0.000000 47 H 1.773352 0.000000 48 H 1.771539 1.770719 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420897 0.0696749 0.0645484 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5473946656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.001724 0.000888 -0.000935 Rot= 1.000000 -0.000030 -0.000016 0.000045 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1104 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1864. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1104 591. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506209 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019497 -0.000001238 0.000002909 2 9 -0.000008924 -0.000017781 -0.000007455 3 9 -0.000006210 -0.000000823 0.000003774 4 8 -0.000025564 -0.000022617 0.000011079 5 7 0.000012561 -0.000041379 -0.000023355 6 7 -0.000022220 0.000039532 0.000104646 7 7 -0.000009646 0.000119448 0.000117917 8 7 0.000009426 -0.000028322 -0.000013379 9 7 0.000005199 0.000019500 -0.000026507 10 6 0.000008154 -0.000089854 -0.000142159 11 6 -0.000028830 -0.000065340 -0.000082458 12 6 -0.000016682 -0.000009002 -0.000023929 13 6 -0.000002821 0.000054262 -0.000015793 14 6 -0.000024734 0.000006997 0.000006193 15 6 0.000022692 -0.000004009 0.000014615 16 6 0.000033304 -0.000017897 0.000011073 17 6 -0.000016985 0.000003298 0.000001649 18 6 0.000025982 0.000025585 -0.000014522 19 6 -0.000020388 -0.000024439 0.000029670 20 6 -0.000011930 0.000004313 -0.000020794 21 6 -0.000001757 0.000003441 0.000018090 22 6 -0.000009056 0.000002923 -0.000002311 23 6 0.000044422 -0.000006385 0.000003245 24 6 -0.000010207 0.000007096 -0.000001977 25 6 0.000003528 -0.000004305 -0.000008658 26 6 -0.000020986 0.000010896 0.000032956 27 6 -0.000003055 -0.000004198 0.000018496 28 6 0.000014527 0.000002772 -0.000001189 29 6 -0.000021589 -0.000009096 -0.000008447 30 6 -0.000002560 -0.000006498 -0.000002641 31 6 0.000013116 0.000034625 0.000027059 32 1 -0.000005096 -0.000001793 -0.000002638 33 1 0.000011866 0.000007849 0.000005491 34 1 0.000040995 -0.000008058 -0.000008923 35 1 -0.000004389 0.000028852 -0.000007999 36 1 -0.000002906 -0.000002641 -0.000000206 37 1 0.000008236 -0.000005067 -0.000001150 38 1 0.000006459 -0.000000912 -0.000001966 39 1 0.000001896 0.000000479 0.000000176 40 1 -0.000002150 0.000005618 -0.000010533 41 1 0.000008694 -0.000011926 -0.000003440 42 1 -0.000001392 0.000000938 0.000000752 43 1 -0.000000926 -0.000001506 0.000007021 44 1 0.000035481 -0.000004566 -0.000000783 45 1 -0.000002548 0.000006944 0.000011665 46 1 0.000002175 -0.000001407 0.000001211 47 1 0.000003797 0.000002523 -0.000002002 48 1 -0.000009461 0.000003169 0.000005528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142159 RMS 0.000027980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088472 RMS 0.000015593 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 DE= -2.63D-07 DEPred=-8.14D-07 R= 3.23D-01 Trust test= 3.23D-01 RLast= 1.00D-02 DXMaxT set to 1.98D-01 ITU= 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00080 0.00192 0.00262 0.00472 0.00611 Eigenvalues --- 0.00711 0.00870 0.00990 0.01095 0.01512 Eigenvalues --- 0.01667 0.01801 0.01853 0.01888 0.02027 Eigenvalues --- 0.02068 0.02118 0.02129 0.02134 0.02157 Eigenvalues --- 0.02179 0.02189 0.02206 0.02215 0.02224 Eigenvalues --- 0.02229 0.02237 0.02243 0.02284 0.02328 Eigenvalues --- 0.02466 0.02791 0.03742 0.04190 0.04343 Eigenvalues --- 0.04654 0.04875 0.05246 0.05305 0.05489 Eigenvalues --- 0.05628 0.05791 0.06027 0.06224 0.06608 Eigenvalues --- 0.07465 0.07887 0.08848 0.09123 0.12055 Eigenvalues --- 0.12719 0.14575 0.15357 0.15745 0.15819 Eigenvalues --- 0.15964 0.15987 0.15999 0.16003 0.16008 Eigenvalues --- 0.16035 0.16039 0.16090 0.16427 0.17472 Eigenvalues --- 0.18296 0.18903 0.19321 0.20395 0.21321 Eigenvalues --- 0.22071 0.22408 0.22734 0.22961 0.23445 Eigenvalues --- 0.23522 0.24395 0.24514 0.24742 0.24969 Eigenvalues --- 0.25045 0.25348 0.25507 0.25883 0.26247 Eigenvalues --- 0.27543 0.29486 0.29836 0.30543 0.31099 Eigenvalues --- 0.31840 0.32861 0.33254 0.34230 0.34423 Eigenvalues --- 0.34483 0.34540 0.34680 0.35107 0.35204 Eigenvalues --- 0.35327 0.35394 0.35466 0.35487 0.35508 Eigenvalues --- 0.35716 0.35944 0.35998 0.36192 0.36787 Eigenvalues --- 0.37401 0.38014 0.38749 0.41485 0.42119 Eigenvalues --- 0.42270 0.43384 0.43722 0.44766 0.45298 Eigenvalues --- 0.45599 0.46680 0.46983 0.47048 0.47517 Eigenvalues --- 0.48132 0.48855 0.48939 0.49313 0.50925 Eigenvalues --- 0.51352 0.51893 0.52813 0.55242 0.56789 Eigenvalues --- 0.62012 0.63163 1.26835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-6.60699315D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.57583 0.24220 0.09096 -0.46659 0.47943 RFO-DIIS coefs: -0.11741 0.04305 0.25398 0.00568 -0.10715 Iteration 1 RMS(Cart)= 0.00084894 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29406 0.00001 0.00001 0.00002 0.00003 3.29409 R2 3.23669 -0.00001 -0.00000 -0.00001 -0.00001 3.23668 R3 2.57246 -0.00000 -0.00004 0.00002 -0.00002 2.57244 R4 2.54556 -0.00000 -0.00001 -0.00001 -0.00002 2.54554 R5 2.66337 0.00003 0.00001 0.00001 0.00002 2.66339 R6 1.83979 -0.00001 0.00001 -0.00006 -0.00005 1.83973 R7 2.56747 -0.00002 -0.00002 -0.00002 -0.00004 2.56743 R8 2.55107 0.00001 -0.00002 0.00003 0.00001 2.55108 R9 2.73119 -0.00004 -0.00013 0.00003 -0.00010 2.73109 R10 2.50700 0.00001 0.00002 0.00001 0.00002 2.50702 R11 2.56884 0.00001 0.00004 0.00001 0.00004 2.56888 R12 2.49888 0.00001 -0.00002 0.00005 0.00003 2.49890 R13 2.46979 -0.00002 -0.00003 0.00001 -0.00002 2.46977 R14 2.60579 -0.00002 0.00001 -0.00003 -0.00002 2.60577 R15 2.20923 -0.00002 -0.00002 0.00001 -0.00002 2.20922 R16 2.04354 -0.00000 -0.00000 -0.00001 -0.00001 2.04352 R17 2.04454 -0.00001 -0.00001 -0.00001 -0.00002 2.04452 R18 2.93217 -0.00005 -0.00011 -0.00010 -0.00021 2.93197 R19 2.06393 -0.00003 -0.00011 0.00005 -0.00005 2.06387 R20 2.06481 0.00001 0.00004 -0.00002 0.00002 2.06483 R21 2.95549 -0.00002 -0.00026 0.00024 -0.00002 2.95547 R22 2.87140 -0.00006 -0.00002 -0.00011 -0.00013 2.87127 R23 2.88751 -0.00001 0.00001 -0.00007 -0.00006 2.88745 R24 2.83495 -0.00003 -0.00005 0.00002 -0.00004 2.83491 R25 2.06852 0.00002 0.00003 0.00000 0.00003 2.06855 R26 2.06444 0.00000 0.00000 -0.00001 -0.00001 2.06443 R27 2.06425 -0.00001 -0.00002 0.00001 -0.00001 2.06425 R28 2.06556 -0.00000 -0.00000 0.00000 0.00000 2.06556 R29 2.59897 0.00002 0.00003 0.00001 0.00004 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76618 -0.00002 -0.00007 0.00003 -0.00005 2.76613 R32 2.69122 -0.00001 -0.00010 0.00007 -0.00003 2.69119 R33 2.65332 0.00001 0.00003 -0.00000 0.00002 2.65334 R34 2.65204 -0.00000 -0.00000 0.00001 0.00001 2.65205 R35 2.61439 -0.00000 -0.00003 0.00002 -0.00000 2.61438 R36 2.05146 -0.00001 -0.00002 0.00001 -0.00002 2.05144 R37 2.65384 0.00001 0.00001 0.00001 0.00002 2.65386 R38 2.04985 -0.00000 0.00000 -0.00001 -0.00000 2.04984 R39 2.65129 0.00001 0.00002 0.00001 0.00002 2.65132 R40 2.61717 0.00000 -0.00001 0.00001 0.00000 2.61717 R41 2.05004 -0.00000 0.00001 -0.00001 0.00000 2.05004 R42 2.04949 0.00001 0.00001 0.00001 0.00002 2.04951 R43 2.63738 0.00000 0.00000 0.00001 0.00001 2.63739 R44 2.63631 -0.00001 -0.00000 -0.00002 -0.00002 2.63628 R45 2.62049 -0.00000 0.00001 -0.00001 0.00000 2.62049 R46 2.04566 0.00001 0.00001 0.00001 0.00002 2.04568 R47 2.62048 0.00001 -0.00003 0.00005 0.00002 2.62050 R48 2.62830 0.00000 0.00001 -0.00002 -0.00001 2.62830 R49 2.04797 -0.00000 0.00000 0.00000 0.00000 2.04798 R50 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61731 R51 2.04849 -0.00000 -0.00001 -0.00000 -0.00001 2.04848 A1 1.55965 -0.00001 -0.00003 0.00001 -0.00002 1.55963 A2 1.85611 0.00007 0.00022 0.00004 0.00026 1.85638 A3 1.91530 0.00002 0.00003 0.00002 0.00004 1.91534 A4 2.12155 0.00001 0.00014 0.00001 0.00012 2.12167 A5 2.23999 -0.00002 -0.00016 -0.00001 -0.00019 2.23980 A6 1.77437 -0.00002 0.00000 -0.00005 -0.00004 1.77433 A7 1.77880 -0.00002 0.00003 -0.00008 -0.00006 1.77875 A8 1.95463 -0.00002 -0.00005 -0.00001 -0.00006 1.95457 A9 2.02367 0.00002 -0.00004 0.00009 0.00005 2.02371 A10 2.11331 -0.00001 0.00004 -0.00007 -0.00002 2.11329 A11 2.14617 -0.00001 -0.00001 -0.00002 -0.00003 2.14614 A12 1.93257 -0.00000 -0.00002 0.00002 0.00000 1.93257 A13 2.13550 0.00001 0.00000 -0.00002 -0.00001 2.13548 A14 2.21499 -0.00001 0.00000 -0.00000 0.00000 2.21499 A15 1.96996 -0.00004 -0.00023 -0.00003 -0.00026 1.96970 A16 1.87756 -0.00000 -0.00010 -0.00006 -0.00016 1.87740 A17 1.88600 0.00002 0.00017 -0.00001 0.00016 1.88617 A18 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0.00010 -1.09383 D62 1.00110 -0.00001 0.00013 -0.00014 -0.00001 1.00108 D63 2.27812 0.00001 0.00023 -0.00010 0.00013 2.27825 D64 -0.86790 0.00001 0.00036 -0.00012 0.00023 -0.86767 D65 -1.85578 -0.00001 0.00011 -0.00020 -0.00009 -1.85588 D66 1.28138 -0.00001 0.00024 -0.00023 0.00001 1.28139 D67 0.22597 0.00001 0.00029 -0.00017 0.00012 0.22609 D68 -2.92005 0.00000 0.00041 -0.00019 0.00022 -2.91983 D69 -0.00800 -0.00001 -0.00032 0.00016 -0.00016 -0.00817 D70 -3.14154 -0.00000 -0.00032 0.00015 -0.00018 3.14147 D71 3.11562 -0.00001 -0.00016 0.00001 -0.00015 3.11547 D72 -0.01791 -0.00000 -0.00016 -0.00000 -0.00016 -0.01807 D73 3.00492 0.00000 -0.00003 0.00019 0.00016 3.00508 D74 -0.13747 0.00000 0.00019 0.00013 0.00033 -0.13714 D75 -0.14514 -0.00000 -0.00003 0.00021 0.00018 -0.14496 D76 2.99566 -0.00000 0.00019 0.00015 0.00034 2.99600 D77 3.13625 0.00000 0.00019 0.00001 0.00020 3.13645 D78 -0.01692 0.00000 0.00023 0.00001 0.00024 -0.01668 D79 -0.00456 -0.00000 -0.00002 0.00006 0.00004 -0.00452 D80 3.12546 0.00000 0.00001 0.00007 0.00008 3.12553 D81 -3.13766 -0.00000 -0.00024 0.00000 -0.00024 -3.13791 D82 -0.00226 -0.00000 -0.00009 -0.00005 -0.00014 -0.00239 D83 0.00315 -0.00000 -0.00003 -0.00005 -0.00008 0.00307 D84 3.13856 0.00000 0.00013 -0.00010 0.00002 3.13859 D85 0.00277 0.00000 0.00008 -0.00003 0.00005 0.00282 D86 3.13908 0.00000 -0.00002 0.00000 -0.00001 3.13907 D87 -3.12738 0.00000 0.00004 -0.00004 0.00001 -3.12737 D88 0.00893 -0.00000 -0.00005 -0.00000 -0.00005 0.00888 D89 3.14052 -0.00000 -0.00011 0.00002 -0.00009 3.14043 D90 0.00047 -0.00000 -0.00009 -0.00001 -0.00009 0.00038 D91 0.00418 0.00000 -0.00001 -0.00001 -0.00002 0.00415 D92 -3.13587 0.00000 0.00001 -0.00004 -0.00003 -3.13590 D93 3.14129 -0.00000 0.00006 -0.00002 0.00004 3.14133 D94 0.00156 -0.00000 0.00001 -0.00000 0.00000 0.00157 D95 -0.00185 -0.00000 0.00004 0.00001 0.00005 -0.00180 D96 -3.14158 -0.00000 -0.00002 0.00003 0.00001 -3.14156 D97 0.00001 0.00000 0.00002 0.00002 0.00004 0.00004 D98 -3.13536 -0.00000 -0.00013 0.00007 -0.00007 -3.13543 D99 3.13972 0.00000 0.00007 0.00000 0.00008 3.13979 D100 0.00435 -0.00000 -0.00008 0.00005 -0.00003 0.00432 D101 -3.12230 -0.00001 -0.00027 0.00002 -0.00025 -3.12255 D102 0.01413 -0.00000 -0.00010 0.00003 -0.00008 0.01405 D103 -0.00615 -0.00000 -0.00014 -0.00011 -0.00024 -0.00639 D104 3.13028 0.00000 0.00003 -0.00010 -0.00007 3.13021 D105 0.00785 -0.00001 0.00026 -0.00044 -0.00018 0.00767 D106 3.12175 0.00001 0.00034 0.00008 0.00042 3.12216 D107 -3.10783 -0.00001 0.00012 -0.00031 -0.00018 -3.10801 D108 0.00607 0.00001 0.00020 0.00021 0.00041 0.00648 D109 -3.14085 0.00000 0.00009 0.00002 0.00010 -3.14075 D110 0.00134 -0.00000 -0.00003 -0.00006 -0.00009 0.00126 D111 0.00594 -0.00000 -0.00008 0.00001 -0.00007 0.00587 D112 -3.13505 -0.00001 -0.00020 -0.00006 -0.00026 -3.13531 D113 -3.13707 -0.00000 0.00003 0.00005 0.00008 -3.13700 D114 -0.00083 -0.00000 -0.00014 0.00009 -0.00005 -0.00089 D115 0.00392 0.00001 0.00015 0.00012 0.00027 0.00418 D116 3.14016 0.00000 -0.00002 0.00016 0.00014 3.14029 D117 -0.00407 -0.00000 -0.00009 -0.00002 -0.00011 -0.00418 D118 3.13159 0.00000 -0.00017 0.00009 -0.00008 3.13151 D119 -3.14024 0.00000 0.00008 -0.00006 0.00003 -3.14022 D120 -0.00458 0.00000 0.00001 0.00005 0.00006 -0.00453 D121 3.11331 0.00001 -0.00001 0.00036 0.00035 3.11366 D122 -0.00094 -0.00000 -0.00008 -0.00015 -0.00024 -0.00118 D123 -0.02248 0.00001 0.00006 0.00026 0.00032 -0.02216 D124 -3.13673 -0.00001 -0.00001 -0.00026 -0.00027 -3.13700 Item Value Threshold Converged? Maximum Force 0.000088 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.004933 0.000006 NO RMS Displacement 0.000849 0.000004 NO Predicted change in Energy=-2.462458D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890038 8.120295 6.733037 2 9 0 -1.805190 10.939162 2.995445 3 9 0 2.391210 9.352737 -0.060099 4 8 0 1.184423 8.321154 4.460844 5 7 0 1.092599 11.284044 4.951696 6 7 0 2.379646 11.051236 5.319352 7 7 0 2.221205 12.967444 4.098961 8 7 0 -0.464039 7.306531 6.529574 9 7 0 3.540171 3.964051 12.102934 10 6 0 3.003963 12.092153 4.783875 11 6 0 1.024711 12.418087 4.222472 12 6 0 0.044986 10.324105 5.215735 13 6 0 0.056133 9.131645 4.223182 14 6 0 -1.257534 8.303220 4.407539 15 6 0 -1.269977 7.078636 3.493785 16 6 0 -1.412204 7.883432 5.839448 17 6 0 -2.157291 7.393818 8.100124 18 6 0 -0.862727 7.024161 7.819037 19 6 0 2.790514 4.486728 11.373865 20 6 0 0.071723 6.376317 8.740846 21 6 0 -0.238366 6.220200 10.101338 22 6 0 0.646167 5.601668 10.966794 23 6 0 1.876004 5.122885 10.486691 24 6 0 2.198715 5.276484 9.129960 25 6 0 1.304454 5.895858 8.272787 26 6 0 0.168994 9.633665 2.793552 27 6 0 1.243941 9.252696 1.989079 28 6 0 1.343606 9.738084 0.693927 29 6 0 0.407785 10.603434 0.147695 30 6 0 -0.664952 10.996163 0.941057 31 6 0 -0.761710 10.509473 2.234138 32 1 0 4.070432 12.225486 4.903290 33 1 0 0.091757 12.797104 3.826899 34 1 0 1.031911 7.882870 5.316668 35 1 0 -2.099653 8.952926 4.148825 36 1 0 -2.714282 7.266224 9.017103 37 1 0 -1.178694 6.596133 10.492401 38 1 0 0.397480 5.488409 12.016541 39 1 0 3.148359 4.907109 8.757665 40 1 0 1.552060 6.009159 7.222971 41 1 0 1.997790 8.582910 2.382737 42 1 0 0.521562 10.961883 -0.868704 43 1 0 -1.422654 11.677857 0.571926 44 1 0 -0.908129 10.855406 5.169971 45 1 0 0.180296 9.945672 6.231800 46 1 0 -0.407590 6.441366 3.702632 47 1 0 -2.179268 6.492357 3.644446 48 1 0 -1.227655 7.380573 2.444118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805466 0.000000 3 F 8.692364 5.427971 0.000000 4 O 4.669522 4.235464 4.791600 0.000000 5 N 5.389237 3.513267 5.525797 3.004677 0.000000 6 N 6.193423 4.788106 5.641234 3.101442 1.358624 7 N 7.520505 4.641501 5.512966 4.774294 2.198805 8 N 2.566920 5.242592 7.467476 2.833113 4.553397 9 N 9.351884 12.655885 13.352806 9.106889 10.522029 10 C 7.369812 5.258880 5.598567 4.199466 2.081950 11 C 6.332394 3.420695 5.440966 4.106969 1.349975 12 C 3.971567 2.954850 5.855147 2.424870 1.445231 13 C 4.000266 2.870363 4.883437 1.409403 2.497562 14 C 2.847186 3.040088 5.862987 2.442605 3.834650 15 C 3.768608 3.929181 5.586226 2.916013 5.039119 16 C 1.743158 4.192885 7.171434 2.972308 4.315819 17 C 1.712779 6.225046 9.545442 5.027063 5.967263 18 C 2.547723 6.283512 8.836921 4.141313 5.494683 19 C 8.185888 11.530496 12.432740 8.066735 9.504245 20 C 3.980550 7.573111 9.575789 4.831036 6.283759 21 C 4.689048 8.672789 10.953641 6.184942 7.343894 22 C 6.064068 9.901536 11.777439 7.071966 8.286742 23 C 6.766796 10.173448 11.375054 6.856970 8.319240 24 C 6.303008 9.259021 10.055351 5.665638 7.400821 25 C 4.991263 7.934428 9.086696 4.519666 6.333014 26 C 5.212246 2.375392 3.627739 2.352370 2.869562 27 C 6.393532 3.626864 2.350609 2.642146 3.595328 28 C 7.550618 4.080991 1.347042 4.027741 4.536694 29 C 7.772281 3.622106 2.354017 4.941177 4.900064 30 C 6.838761 2.350298 3.611549 4.792157 4.388290 31 C 5.520693 1.361276 4.067243 3.678913 3.379874 32 H 8.285452 6.310107 5.975593 4.875307 3.123483 33 H 6.261731 2.782386 5.679780 4.650799 2.134527 34 H 4.176619 4.772646 5.737407 0.973544 3.421238 35 H 2.827744 2.315627 6.167879 3.358816 4.033508 36 H 2.444849 7.111772 10.621450 6.088701 6.867514 37 H 4.402794 8.686701 11.475990 6.703708 7.604912 38 H 6.756479 10.767666 12.835623 8.107544 9.164311 39 H 7.133436 9.701881 9.904032 5.828844 7.705637 40 H 4.942587 7.310817 8.057717 3.620749 5.761441 41 H 6.559724 4.515528 2.591306 2.246911 3.836019 42 H 8.803414 4.510646 2.595916 5.984724 5.857212 43 H 7.264210 2.562312 4.511230 5.760902 5.065962 44 H 3.721824 2.353784 6.363747 3.362152 2.057738 45 H 3.606964 3.924688 6.695349 2.604537 2.064510 46 H 4.262008 4.762728 5.519738 2.577400 5.221327 47 H 3.562972 4.509458 6.541766 3.914769 5.947628 48 H 4.658919 3.647063 4.822522 3.281767 5.187351 6 7 8 9 10 6 N 0.000000 7 N 2.277347 0.000000 8 N 4.855306 6.720442 0.000000 9 N 9.878866 12.118759 7.633361 0.000000 10 C 1.326656 1.359393 6.162522 10.950899 0.000000 11 C 2.215238 1.322363 5.802336 11.827931 2.082989 12 C 2.447467 3.601437 3.330321 10.005005 3.473909 13 C 3.207043 4.406395 2.986815 10.046544 4.215291 14 C 4.648879 5.826820 2.475087 10.053132 5.714718 15 C 5.695085 6.872601 3.149204 10.341934 6.713140 16 C 4.968260 6.486765 1.306945 8.894876 6.191130 17 C 6.457027 8.139154 2.311136 7.761885 7.727250 18 C 5.742712 7.659779 1.378913 6.863057 7.060315 19 C 8.939726 11.187979 6.481555 1.169067 10.065586 20 C 6.236024 8.343280 2.458061 5.399333 7.544961 21 C 7.284249 9.359664 3.740126 4.834660 8.559669 22 C 8.037185 10.193259 4.881397 3.513952 9.268986 23 C 7.880380 10.122221 5.089487 2.593181 9.075522 24 C 6.921071 9.190339 4.239500 3.515758 8.123437 25 C 6.037941 8.262480 2.855933 4.837389 7.311287 26 C 3.643646 4.126711 4.446813 11.409380 4.247658 27 C 3.951618 4.382464 5.226935 11.641843 4.355580 28 C 4.918567 4.774222 6.575318 12.974197 5.002609 29 C 5.552909 4.948690 7.235885 14.029290 5.518205 30 C 5.333112 4.710436 6.699648 13.846341 5.424885 31 C 4.436234 4.291499 5.366398 12.599281 4.815218 32 H 2.100174 2.148741 6.884936 10.971206 1.081386 33 H 3.241899 2.153504 6.144896 12.585989 3.145425 34 H 3.443100 5.361914 2.010267 8.228117 4.678774 35 H 5.083026 5.898190 3.324728 10.952823 6.025357 36 H 7.344916 9.002836 3.354552 7.716533 8.596984 37 H 7.698712 9.645154 4.088936 5.638204 8.960364 38 H 8.928962 11.043097 5.844192 3.493943 10.134823 39 H 7.082599 9.355861 4.875554 3.497670 8.211986 40 H 5.452632 7.656691 2.495722 5.652352 6.712677 41 H 3.855146 4.713754 4.988587 10.871753 4.369512 42 H 6.461617 5.620387 8.310687 15.044768 6.276262 43 H 6.114588 5.232658 7.451242 14.734197 6.124303 44 H 3.296988 3.924346 3.826258 10.739838 4.121052 45 H 2.625257 4.224383 2.732929 9.029882 3.831052 46 H 5.624355 7.046796 2.956907 9.606611 6.688735 47 H 6.661260 7.842033 3.453817 10.519046 7.715043 48 H 5.895198 6.770987 4.156867 11.300332 6.751299 11 12 13 14 15 11 C 0.000000 12 C 2.516186 0.000000 13 C 3.426200 1.551530 0.000000 14 C 4.709037 2.536477 1.563969 0.000000 15 C 5.857160 3.902218 2.550575 1.527975 0.000000 16 C 5.395948 2.910207 2.515227 1.500169 2.483961 17 C 7.099619 4.664365 4.790612 3.907909 4.701598 18 C 6.752196 4.300088 4.268017 3.664722 4.344724 19 C 10.824368 8.918266 8.954572 8.915268 9.235867 20 C 7.604399 5.292651 5.291632 4.925183 5.461232 21 C 8.635406 6.386818 6.566274 6.147928 6.742469 22 C 9.596497 7.465756 7.634473 7.344813 7.854865 23 C 9.653243 7.628125 7.655954 7.542524 7.913462 24 C 8.744383 6.740786 6.597681 6.588479 6.859012 25 C 7.682629 5.526409 5.331784 5.224875 5.555675 26 C 3.244546 2.521717 1.519409 2.531802 3.014819 27 C 3.880182 3.605097 2.533132 3.606638 3.648351 28 C 4.442380 4.740947 3.805390 4.755595 4.662905 29 C 4.503041 5.088681 4.347346 5.119624 5.141538 30 C 3.955315 4.385037 3.843011 4.429402 4.714817 31 C 3.284445 3.094356 2.554129 3.136411 3.689945 32 H 3.126824 4.462857 5.113609 6.634544 7.549619 33 H 1.081912 2.836684 3.686990 4.727867 5.887797 34 H 4.665352 2.635116 1.925433 2.498953 3.044402 35 H 4.666306 2.760055 2.164459 1.094630 2.151837 36 H 7.969332 5.604873 5.842660 4.944245 5.712115 37 H 8.835279 6.575590 6.874353 6.320278 7.015823 38 H 10.448031 8.352195 8.609653 8.280044 8.828737 39 H 9.027328 7.177746 6.926045 7.061803 7.207333 40 H 7.096158 4.991897 4.581097 4.591644 4.797343 41 H 4.363496 3.856304 2.731003 3.843850 3.765045 42 H 5.319188 6.136308 5.430810 6.170285 6.109053 43 H 4.456907 5.054856 4.690594 5.111494 5.451000 44 H 2.659999 1.092155 2.190334 2.686455 4.147834 45 H 3.295948 1.092661 2.170852 2.844807 4.221363 46 H 6.167894 4.191655 2.779139 2.164671 1.092448 47 H 6.761203 4.700909 3.506821 2.170513 1.092352 48 H 5.797607 4.238615 2.807033 2.169607 1.093050 16 17 18 19 20 16 C 0.000000 17 C 2.430130 0.000000 18 C 2.226891 1.375337 0.000000 19 C 7.734999 6.606764 5.693991 0.000000 20 C 3.590480 2.532654 1.463772 4.230267 0.000000 21 C 4.723128 3.010733 2.499015 3.714615 1.404089 22 C 5.977710 4.391922 3.769432 2.450923 2.425884 23 C 6.326910 5.207716 4.269880 1.424115 2.806153 24 C 5.537363 4.951612 3.761027 2.451336 2.425931 25 C 4.153531 3.775894 2.485081 3.716276 1.403405 26 C 3.852400 6.211942 5.755820 10.343360 6.781599 27 C 4.873944 7.236621 6.587324 10.638635 7.431959 28 C 6.124590 8.520775 7.937284 11.988801 8.813176 29 C 6.565579 8.951110 8.560076 13.004553 9.582469 30 C 5.851642 8.152067 7.944969 12.773272 9.095185 31 C 4.507494 6.787101 6.583974 11.507666 7.753377 32 H 7.056141 8.505839 7.738955 10.168329 8.057872 33 H 5.518733 7.246665 7.083437 11.545663 8.085405 34 H 2.499398 4.261197 3.254057 7.163525 3.862209 35 H 2.115328 4.248165 4.326729 9.801115 5.695652 36 H 3.489104 1.080450 2.218606 6.601720 2.937699 37 H 4.833388 2.704986 2.725788 4.580521 2.163286 38 H 6.867864 5.049332 4.643887 2.672641 3.409497 39 H 6.178448 5.896270 4.631602 2.673813 3.409478 40 H 3.770132 4.055362 2.686396 4.591458 2.151778 41 H 4.905728 7.167087 6.337635 9.911987 7.000309 42 H 7.629915 10.017345 9.638400 14.034111 10.657074 43 H 6.491884 8.692896 8.630819 13.643497 9.852449 44 H 3.087867 4.704125 4.658117 9.629555 5.811498 45 H 2.634925 3.932799 3.484602 7.940664 4.364333 46 H 2.766729 4.827686 4.182296 8.537933 5.061381 47 H 2.709522 4.546007 4.409457 9.405594 5.572586 48 H 3.437323 5.731911 5.399070 10.210798 6.507357 21 22 23 24 25 21 C 0.000000 22 C 1.383472 0.000000 23 C 2.413121 1.404361 0.000000 24 C 2.788107 2.426955 1.403016 0.000000 25 C 2.414350 2.788828 2.413612 1.384945 0.000000 26 C 8.075978 9.126149 9.079945 7.953293 6.729227 27 C 8.786468 9.710135 9.469121 8.228855 7.124396 28 C 10.167474 11.096313 10.838899 9.581427 8.497256 29 C 10.895194 11.921720 11.793512 10.595514 9.433049 30 C 10.339369 11.460149 11.492214 10.391028 9.145816 31 C 8.975778 10.115728 10.201838 9.148807 7.875263 32 H 9.035978 9.610757 9.297140 8.346059 7.685593 33 H 9.095780 10.151836 10.316491 9.440416 8.298418 34 H 5.222177 6.105457 5.921076 4.764019 3.572273 35 H 6.809155 8.078067 8.404975 7.536837 6.159600 36 H 2.898257 4.226660 5.274876 5.301825 4.310701 37 H 1.085575 2.131695 3.391411 3.873579 3.403394 38 H 2.146583 1.084731 2.158722 3.409063 3.873539 39 H 3.872927 3.409344 2.157539 1.084833 2.147724 40 H 3.396345 3.873358 3.397394 2.142798 1.084556 41 H 8.376131 9.186986 8.812529 7.516504 6.511041 42 H 11.975093 12.993323 12.840304 11.623678 10.480667 43 H 11.045282 12.216930 12.334965 11.284141 10.008591 44 H 6.800890 7.976263 8.299440 7.513879 6.254607 45 H 5.387740 6.442638 6.651225 5.854457 4.672296 46 H 6.404763 7.388068 7.278506 6.132346 4.910702 47 H 6.747786 7.898936 8.070750 7.122917 5.823545 48 H 7.807571 8.905713 8.911388 7.801775 6.526051 26 27 28 29 30 26 C 0.000000 27 C 1.395645 0.000000 28 C 2.408120 1.386706 0.000000 29 C 2.828079 2.431942 1.386708 0.000000 30 C 2.446141 2.789606 2.382885 1.390836 0.000000 31 C 1.395061 2.379533 2.720229 2.393698 1.385022 32 H 5.137096 5.031815 5.598347 6.217855 6.295585 33 H 3.328832 4.155471 4.554146 4.295184 3.484836 34 H 3.189988 3.604752 4.990863 5.874461 5.631866 35 H 2.728906 3.991739 4.940528 5.002046 4.064844 36 H 7.256077 8.307029 9.583935 9.977509 9.128786 37 H 8.385413 9.232171 10.594525 11.206620 10.528646 38 H 10.114291 10.744131 12.130807 12.924128 12.414929 39 H 8.172368 8.265876 9.571799 10.681313 10.616840 40 H 5.888096 6.165152 7.521752 8.513299 8.321526 41 H 2.148802 1.082529 2.148131 3.406765 3.872006 42 H 3.911596 3.407356 2.148315 1.083742 2.164306 43 H 3.412871 3.873042 3.380798 2.164455 1.084009 44 H 2.881009 4.161509 5.133584 5.197920 4.238238 45 H 3.452394 4.428570 5.662545 6.123784 5.459848 46 H 3.368924 3.683395 4.794512 5.534007 5.332796 47 H 4.013249 4.698731 5.625918 5.985071 5.466785 48 H 2.673790 3.133799 3.902872 4.281946 3.955796 31 32 33 34 35 31 C 0.000000 32 H 5.780889 0.000000 33 H 2.915227 4.161156 0.000000 34 H 4.429234 5.316184 5.220440 0.000000 35 H 2.806948 7.024872 4.436622 3.509354 0.000000 36 H 7.767871 9.356821 8.087194 5.301644 5.188725 37 H 9.148062 9.512156 9.192116 5.773273 6.829613 38 H 11.056682 10.463131 10.980925 7.143125 8.952067 39 H 9.446245 8.322564 9.793226 5.017466 8.071658 40 H 7.105971 7.096889 7.729294 2.723112 5.608132 41 H 3.368764 4.890541 4.845410 3.167164 4.477165 42 H 3.388080 6.892539 5.059788 6.928175 6.006851 43 H 2.136566 7.016738 3.760452 6.552816 4.547283 44 H 2.959767 5.170523 2.563943 3.552639 2.466151 45 H 4.145666 4.700601 3.731226 2.412025 3.243840 46 H 4.339513 7.412848 6.376535 2.599079 3.061062 47 H 4.487278 8.573926 6.703780 3.878340 2.512993 48 H 3.170365 7.588837 5.743844 3.689104 2.477640 36 37 38 39 40 36 H 0.000000 37 H 2.232389 0.000000 38 H 4.673362 2.456496 0.000000 39 H 6.324815 4.958376 4.304127 0.000000 40 H 4.795915 4.300085 4.958079 2.473453 0.000000 41 H 8.243306 8.933307 10.244369 7.448156 5.500066 42 H 11.038920 12.289237 14.000137 11.671647 9.542882 43 H 9.615187 11.148958 13.137783 11.564753 9.231439 44 H 5.562809 6.822235 8.796862 8.044183 5.809772 45 H 4.828658 5.587396 7.305997 6.369969 4.284891 46 H 5.851908 6.835168 8.406982 6.368051 4.052138 47 H 5.454407 6.921446 8.817001 7.552591 5.192508 48 H 6.739976 8.086570 9.892048 8.070217 5.696054 41 42 43 44 45 41 H 0.000000 42 H 4.290761 0.000000 43 H 4.955519 2.523491 0.000000 44 H 4.623556 6.206524 4.699274 0.000000 45 H 4.469416 7.180967 6.132217 1.771939 0.000000 46 H 3.480543 6.495807 6.184862 4.678395 4.361475 47 H 4.838402 6.902149 6.074722 4.793664 4.918061 48 H 3.442801 5.182695 4.691458 4.427961 4.786292 46 47 48 46 H 0.000000 47 H 1.773367 0.000000 48 H 1.771574 1.770673 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2421121 0.0696903 0.0645522 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.6833327622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000686 -0.000096 0.000121 Rot= 1.000000 0.000004 0.000009 -0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 105. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2344 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 105. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1275 225. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506233 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011789 -0.000004249 -0.000001437 2 9 -0.000000499 0.000003101 0.000002435 3 9 -0.000001901 0.000001061 -0.000000948 4 8 -0.000002519 -0.000015315 0.000005543 5 7 0.000013745 0.000005101 -0.000018441 6 7 -0.000000472 0.000004123 0.000008088 7 7 0.000007004 0.000003717 -0.000001631 8 7 -0.000001713 -0.000003921 0.000000777 9 7 0.000005187 0.000002538 -0.000005952 10 6 -0.000007392 0.000006264 -0.000001260 11 6 -0.000015397 -0.000008076 0.000005394 12 6 -0.000006968 -0.000002229 -0.000003519 13 6 -0.000004993 0.000008774 0.000004046 14 6 -0.000010104 0.000006272 0.000010713 15 6 -0.000002677 -0.000005044 -0.000006609 16 6 0.000022614 -0.000001662 -0.000002359 17 6 0.000001802 0.000000869 0.000000650 18 6 0.000005972 0.000004401 -0.000004485 19 6 -0.000004573 -0.000004109 0.000007031 20 6 -0.000000920 -0.000001018 -0.000001820 21 6 0.000001434 -0.000000381 0.000003685 22 6 0.000001992 0.000000043 0.000002328 23 6 0.000009652 -0.000000802 -0.000011571 24 6 0.000000870 -0.000000144 0.000000503 25 6 0.000004054 -0.000000930 -0.000000712 26 6 -0.000004882 -0.000001618 0.000003555 27 6 -0.000005470 -0.000000789 0.000001209 28 6 -0.000001734 -0.000001943 -0.000001502 29 6 -0.000003250 0.000003702 -0.000002152 30 6 -0.000000882 -0.000000505 0.000001374 31 6 -0.000006453 -0.000006077 -0.000005698 32 1 0.000000674 -0.000000453 -0.000000642 33 1 0.000004181 0.000012653 0.000004272 34 1 0.000003396 0.000001180 -0.000002417 35 1 0.000000954 0.000005601 0.000000491 36 1 0.000001939 0.000000117 0.000000941 37 1 0.000002988 -0.000000899 0.000001215 38 1 0.000003017 -0.000000642 -0.000000211 39 1 0.000001900 -0.000000153 -0.000002606 40 1 0.000000798 -0.000000366 -0.000000073 41 1 -0.000000291 -0.000003346 -0.000003997 42 1 -0.000002509 0.000000421 0.000000694 43 1 -0.000003000 0.000000113 0.000002745 44 1 0.000007147 -0.000006825 0.000007103 45 1 -0.000000690 0.000004926 0.000002916 46 1 0.000000675 0.000000526 -0.000000515 47 1 0.000001974 -0.000003265 0.000000808 48 1 -0.000002892 -0.000000744 0.000002041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022614 RMS 0.000005217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038912 RMS 0.000005005 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 DE= -2.45D-07 DEPred=-2.46D-07 R= 9.93D-01 Trust test= 9.93D-01 RLast= 3.58D-03 DXMaxT set to 1.98D-01 ITU= 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00084 0.00242 0.00308 0.00382 0.00617 Eigenvalues --- 0.00715 0.00890 0.01023 0.01101 0.01496 Eigenvalues --- 0.01651 0.01809 0.01855 0.01880 0.02031 Eigenvalues --- 0.02066 0.02118 0.02129 0.02137 0.02159 Eigenvalues --- 0.02179 0.02188 0.02206 0.02215 0.02224 Eigenvalues --- 0.02231 0.02236 0.02244 0.02301 0.02348 Eigenvalues --- 0.02477 0.02774 0.03753 0.04188 0.04373 Eigenvalues --- 0.04591 0.04880 0.05240 0.05296 0.05490 Eigenvalues --- 0.05621 0.05811 0.06136 0.06228 0.06669 Eigenvalues --- 0.07430 0.07767 0.08787 0.09077 0.12097 Eigenvalues --- 0.12558 0.14520 0.15196 0.15723 0.15783 Eigenvalues --- 0.15956 0.15977 0.15996 0.16003 0.16005 Eigenvalues --- 0.16020 0.16037 0.16093 0.16350 0.17405 Eigenvalues --- 0.18257 0.18855 0.19443 0.20436 0.21314 Eigenvalues --- 0.22075 0.22379 0.22740 0.23045 0.23440 Eigenvalues --- 0.23527 0.24394 0.24564 0.24832 0.24960 Eigenvalues --- 0.25042 0.25334 0.25434 0.25939 0.26329 Eigenvalues --- 0.27740 0.29386 0.29994 0.30419 0.31062 Eigenvalues --- 0.32281 0.32894 0.33315 0.34235 0.34402 Eigenvalues --- 0.34477 0.34548 0.34631 0.35147 0.35235 Eigenvalues --- 0.35315 0.35394 0.35471 0.35495 0.35514 Eigenvalues --- 0.35709 0.35971 0.36000 0.36277 0.36791 Eigenvalues --- 0.37533 0.37820 0.38812 0.41514 0.42206 Eigenvalues --- 0.42283 0.43324 0.43679 0.44823 0.45331 Eigenvalues --- 0.45602 0.46671 0.46994 0.47060 0.47598 Eigenvalues --- 0.48139 0.48845 0.48999 0.49414 0.50952 Eigenvalues --- 0.51287 0.51845 0.52812 0.55193 0.56908 Eigenvalues --- 0.62015 0.63177 1.26794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.34539660D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.49732 0.34845 0.10488 -0.03036 -0.32546 RFO-DIIS coefs: 0.05314 -0.00746 0.11772 0.16103 0.08076 Iteration 1 RMS(Cart)= 0.00128956 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29409 0.00001 -0.00002 0.00004 0.00003 3.29412 R2 3.23668 -0.00000 -0.00002 0.00001 -0.00001 3.23668 R3 2.57244 0.00000 -0.00002 0.00003 0.00001 2.57245 R4 2.54554 0.00000 0.00005 -0.00006 -0.00001 2.54553 R5 2.66339 0.00001 0.00003 0.00000 0.00003 2.66342 R6 1.83973 -0.00000 0.00005 -0.00006 -0.00001 1.83973 R7 2.56743 0.00000 0.00001 -0.00001 -0.00001 2.56742 R8 2.55108 0.00001 -0.00002 0.00002 -0.00000 2.55108 R9 2.73109 0.00002 0.00002 0.00003 0.00004 2.73113 R10 2.50702 0.00000 -0.00000 -0.00001 -0.00001 2.50701 R11 2.56888 -0.00000 -0.00001 0.00000 -0.00001 2.56887 R12 2.49890 0.00001 -0.00004 0.00006 0.00003 2.49893 R13 2.46977 -0.00000 0.00001 0.00000 0.00001 2.46978 R14 2.60577 -0.00000 0.00002 -0.00002 -0.00001 2.60576 R15 2.20922 -0.00000 -0.00000 0.00000 -0.00000 2.20921 R16 2.04352 0.00000 0.00001 -0.00000 0.00000 2.04353 R17 2.04452 -0.00000 -0.00000 -0.00002 -0.00003 2.04449 R18 2.93197 0.00002 0.00002 0.00007 0.00009 2.93206 R19 2.06387 -0.00001 -0.00002 -0.00003 -0.00005 2.06382 R20 2.06483 0.00000 0.00000 -0.00001 -0.00000 2.06483 R21 2.95547 -0.00000 -0.00009 0.00003 -0.00006 2.95541 R22 2.87127 0.00000 0.00005 -0.00005 0.00000 2.87127 R23 2.88745 0.00001 0.00001 0.00004 0.00005 2.88751 R24 2.83491 -0.00001 -0.00001 -0.00002 -0.00003 2.83488 R25 2.06855 0.00000 -0.00000 0.00002 0.00002 2.06857 R26 2.06443 0.00000 -0.00000 0.00001 0.00001 2.06444 R27 2.06425 -0.00000 0.00001 -0.00001 -0.00001 2.06424 R28 2.06556 -0.00000 -0.00000 -0.00001 -0.00001 2.06555 R29 2.59901 0.00000 -0.00000 0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76613 -0.00000 -0.00003 0.00003 -0.00000 2.76613 R32 2.69119 -0.00000 -0.00002 -0.00001 -0.00002 2.69116 R33 2.65334 0.00000 -0.00001 0.00003 0.00001 2.65336 R34 2.65205 0.00000 -0.00003 0.00005 0.00002 2.65207 R35 2.61438 -0.00000 0.00001 -0.00001 -0.00000 2.61438 R36 2.05144 -0.00000 -0.00000 -0.00001 -0.00001 2.05143 R37 2.65386 0.00000 -0.00003 0.00004 0.00001 2.65387 R38 2.04984 0.00000 -0.00000 -0.00000 -0.00000 2.04984 R39 2.65132 -0.00000 -0.00001 0.00001 0.00000 2.65132 R40 2.61717 -0.00000 0.00001 -0.00001 -0.00000 2.61717 R41 2.05004 0.00000 -0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00001 -0.00001 2.04951 R43 2.63739 0.00000 0.00001 -0.00002 -0.00001 2.63737 R44 2.63628 0.00000 0.00002 -0.00003 -0.00002 2.63627 R45 2.62049 0.00000 -0.00001 0.00002 0.00001 2.62050 R46 2.04568 0.00000 -0.00001 0.00002 0.00002 2.04570 R47 2.62050 0.00000 -0.00004 0.00005 0.00001 2.62051 R48 2.62830 0.00000 0.00002 -0.00002 -0.00000 2.62829 R49 2.04798 -0.00000 -0.00000 0.00000 0.00000 2.04798 R50 2.61731 -0.00000 -0.00000 -0.00001 -0.00001 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55963 -0.00000 0.00001 -0.00005 -0.00004 1.55959 A2 1.85638 0.00000 -0.00014 0.00022 0.00008 1.85646 A3 1.91534 -0.00000 -0.00004 0.00006 0.00002 1.91536 A4 2.12167 -0.00000 0.00004 -0.00007 -0.00002 2.12165 A5 2.23980 0.00001 -0.00004 0.00012 0.00008 2.23988 A6 1.77433 0.00000 0.00004 -0.00005 -0.00001 1.77432 A7 1.77875 -0.00000 0.00003 -0.00002 0.00001 1.77875 A8 1.95457 -0.00001 -0.00001 -0.00002 -0.00002 1.95455 A9 2.02371 0.00000 -0.00005 0.00006 0.00001 2.02372 A10 2.11329 -0.00000 0.00004 -0.00006 -0.00002 2.11327 A11 2.14614 -0.00000 0.00001 0.00000 0.00001 2.14614 A12 1.93257 -0.00000 0.00002 -0.00005 -0.00003 1.93255 A13 2.13548 0.00001 -0.00001 0.00010 0.00009 2.13558 A14 2.21499 -0.00001 -0.00003 -0.00005 -0.00007 2.21492 A15 1.96970 0.00004 0.00010 0.00013 0.00023 1.96993 A16 1.87740 -0.00001 0.00002 -0.00010 -0.00009 1.87731 A17 1.88617 -0.00001 0.00001 0.00000 0.00002 1.88618 A18 1.93195 -0.00001 0.00003 -0.00004 -0.00001 1.93194 A19 1.90477 -0.00001 -0.00017 0.00009 -0.00008 1.90469 A20 1.89180 0.00000 0.00001 -0.00009 -0.00008 1.89172 A21 1.91756 0.00000 -0.00005 0.00012 0.00007 1.91763 A22 1.92617 -0.00000 -0.00005 0.00010 0.00005 1.92622 A23 1.86419 0.00000 -0.00003 0.00006 0.00002 1.86421 A24 1.90251 0.00000 -0.00004 0.00000 -0.00004 1.90247 A25 1.92679 0.00001 0.00020 -0.00003 0.00018 1.92696 A26 1.92657 -0.00001 -0.00003 -0.00025 -0.00028 1.92629 A27 1.93999 -0.00001 0.00008 -0.00008 0.00000 1.93999 A28 1.92553 0.00001 0.00004 0.00002 0.00005 1.92558 A29 1.87962 -0.00000 -0.00007 -0.00003 -0.00010 1.87952 A30 1.92378 -0.00000 -0.00003 -0.00000 -0.00003 1.92375 A31 1.90507 0.00000 -0.00004 0.00007 0.00003 1.90510 A32 1.88848 -0.00000 0.00001 0.00004 0.00005 1.88853 A33 1.92491 -0.00000 -0.00000 -0.00003 -0.00003 1.92488 A34 1.93311 0.00000 0.00000 0.00005 0.00006 1.93317 A35 1.93112 0.00000 0.00001 0.00001 0.00001 1.93114 A36 1.89406 -0.00000 -0.00000 -0.00002 -0.00002 1.89404 A37 1.89037 -0.00000 0.00001 -0.00002 -0.00001 1.89036 A38 1.88908 -0.00000 -0.00002 0.00000 -0.00001 1.88907 A39 1.98706 0.00001 -0.00000 0.00003 0.00003 1.98709 A40 2.13967 -0.00002 -0.00000 -0.00006 -0.00006 2.13961 A41 2.15644 0.00001 0.00000 0.00003 0.00003 2.15647 A42 1.93217 0.00000 -0.00000 0.00004 0.00004 1.93221 A43 2.10244 -0.00000 0.00001 -0.00002 -0.00002 2.10243 A44 2.24844 -0.00000 -0.00000 -0.00002 -0.00002 2.24841 A45 1.99131 0.00000 0.00000 -0.00001 -0.00001 1.99130 A46 2.08857 0.00001 0.00002 0.00002 0.00004 2.08861 A47 2.20327 -0.00001 -0.00002 -0.00001 -0.00003 2.20324 A48 2.11580 -0.00000 -0.00002 0.00001 -0.00001 2.11579 A49 2.09698 0.00000 0.00002 0.00000 0.00003 2.09700 A50 2.07041 -0.00000 -0.00000 -0.00001 -0.00001 2.07039 A51 2.11140 -0.00000 0.00000 0.00000 0.00000 2.11140 A52 2.09653 0.00000 0.00000 -0.00001 -0.00001 2.09652 A53 2.07520 -0.00000 -0.00000 0.00001 0.00000 2.07520 A54 2.09262 -0.00000 0.00000 0.00000 0.00001 2.09263 A55 2.10075 -0.00000 -0.00001 0.00002 0.00001 2.10076 A56 2.08980 0.00000 0.00000 -0.00002 -0.00002 2.08978 A57 2.09634 -0.00001 0.00003 -0.00004 -0.00001 2.09633 A58 2.09857 0.00001 -0.00002 0.00004 0.00002 2.09859 A59 2.08828 0.00000 -0.00001 -0.00000 -0.00001 2.08827 A60 2.09318 -0.00000 0.00001 0.00000 0.00001 2.09318 A61 2.08971 0.00000 0.00001 -0.00002 -0.00001 2.08969 A62 2.10030 -0.00000 -0.00001 0.00001 0.00000 2.10031 A63 2.11048 0.00000 -0.00000 0.00001 0.00001 2.11048 A64 2.08014 -0.00000 0.00003 -0.00003 -0.00000 2.08014 A65 2.09255 -0.00000 -0.00003 0.00002 -0.00000 2.09255 A66 2.10526 -0.00000 -0.00000 0.00003 0.00003 2.10529 A67 2.13551 0.00000 0.00002 -0.00005 -0.00003 2.13548 A68 2.04213 -0.00000 -0.00002 0.00003 0.00001 2.04213 A69 2.09228 0.00000 -0.00000 -0.00001 -0.00001 2.09227 A70 2.08937 0.00000 0.00000 -0.00001 -0.00001 2.08936 A71 2.10152 -0.00000 -0.00000 0.00002 0.00002 2.10154 A72 2.06982 -0.00000 -0.00002 0.00002 0.00000 2.06982 A73 2.07471 0.00000 -0.00001 0.00001 0.00000 2.07471 A74 2.13865 -0.00000 0.00003 -0.00003 -0.00000 2.13865 A75 2.06238 -0.00000 -0.00002 0.00003 0.00001 2.06239 A76 2.10015 -0.00000 0.00003 -0.00005 -0.00002 2.10014 A77 2.12064 0.00000 -0.00001 0.00002 0.00001 2.12065 A78 2.07969 0.00000 0.00001 -0.00002 -0.00002 2.07968 A79 2.12051 0.00000 -0.00002 0.00004 0.00002 2.12053 A80 2.08296 -0.00000 0.00001 -0.00002 -0.00000 2.08296 A81 2.07750 0.00000 -0.00000 -0.00005 -0.00004 2.07746 A82 2.05417 -0.00000 -0.00001 0.00004 0.00003 2.05420 A83 2.15121 0.00000 0.00000 0.00001 0.00002 2.15123 A84 3.14055 0.00001 -0.00029 0.00033 0.00004 3.14059 A85 3.14233 -0.00000 0.00031 -0.00044 -0.00014 3.14220 D1 -0.00012 0.00000 -0.00008 0.00017 0.00009 -0.00003 D2 3.13753 -0.00000 -0.00021 0.00013 -0.00009 3.13744 D3 0.00462 -0.00000 0.00007 -0.00012 -0.00005 0.00457 D4 -3.12075 -0.00000 0.00002 0.00000 0.00003 -3.12072 D5 1.21630 -0.00000 0.00014 -0.00013 0.00001 1.21631 D6 -0.88209 -0.00001 0.00025 -0.00027 -0.00002 -0.88212 D7 -2.97676 0.00001 0.00033 -0.00006 0.00027 -2.97649 D8 0.01050 -0.00000 0.00036 -0.00041 -0.00006 0.01044 D9 3.04045 0.00001 0.00002 0.00062 0.00064 3.04109 D10 -0.01303 0.00000 -0.00006 0.00013 0.00007 -0.01297 D11 -3.13795 0.00001 -0.00005 0.00036 0.00031 -3.13764 D12 -3.03331 -0.00001 0.00030 -0.00098 -0.00068 -3.03400 D13 0.12495 -0.00000 0.00032 -0.00075 -0.00044 0.12452 D14 -1.35426 -0.00000 0.00064 -0.00038 0.00026 -1.35399 D15 2.79285 -0.00001 0.00053 -0.00034 0.00019 2.79304 D16 0.75371 0.00000 0.00050 -0.00018 0.00032 0.75403 D17 1.65326 0.00001 0.00024 0.00086 0.00110 1.65435 D18 -0.48282 0.00000 0.00012 0.00090 0.00102 -0.48180 D19 -2.52196 0.00001 0.00009 0.00106 0.00115 -2.52081 D20 -0.00510 0.00000 -0.00056 0.00059 0.00003 -0.00507 D21 3.12652 0.00000 -0.00004 0.00017 0.00013 3.12665 D22 -0.00229 -0.00000 0.00053 -0.00053 0.00001 -0.00228 D23 -3.13370 0.00000 0.00000 -0.00010 -0.00009 -3.13380 D24 0.00905 -0.00000 -0.00026 0.00022 -0.00005 0.00900 D25 3.13302 -0.00001 -0.00028 -0.00002 -0.00030 3.13272 D26 -0.00444 -0.00000 0.00007 -0.00018 -0.00011 -0.00455 D27 3.14114 0.00000 0.00021 -0.00013 0.00007 3.14121 D28 0.00819 0.00000 -0.00001 0.00009 0.00007 0.00826 D29 -3.14087 -0.00000 -0.00005 -0.00002 -0.00007 -3.14094 D30 1.21790 0.00000 0.00099 0.00001 0.00100 1.21889 D31 -2.95260 0.00000 0.00087 0.00020 0.00108 -2.95152 D32 -0.83364 -0.00000 0.00094 -0.00012 0.00082 -0.83283 D33 -2.96009 0.00001 0.00110 -0.00006 0.00103 -2.95906 D34 -0.84740 0.00001 0.00098 0.00013 0.00111 -0.84628 D35 1.27156 0.00000 0.00105 -0.00019 0.00085 1.27241 D36 -0.87942 0.00000 0.00103 -0.00014 0.00088 -0.87854 D37 1.23326 0.00000 0.00091 0.00005 0.00096 1.23423 D38 -2.93096 -0.00001 0.00098 -0.00027 0.00070 -2.93026 D39 -0.99091 0.00000 0.00003 -0.00015 -0.00012 -0.99104 D40 1.14867 -0.00000 0.00008 -0.00020 -0.00013 1.14854 D41 -3.07690 0.00000 0.00007 -0.00017 -0.00010 -3.07700 D42 -3.09833 0.00000 0.00014 -0.00036 -0.00022 -3.09855 D43 -0.95875 -0.00000 0.00019 -0.00041 -0.00022 -0.95897 D44 1.09887 0.00000 0.00018 -0.00038 -0.00020 1.09867 D45 1.06577 -0.00000 -0.00006 -0.00018 -0.00023 1.06553 D46 -3.07783 -0.00001 -0.00001 -0.00023 -0.00024 -3.07807 D47 -1.02022 -0.00000 -0.00002 -0.00019 -0.00021 -1.02043 D48 0.01491 -0.00000 0.00039 0.00066 0.00105 0.01596 D49 -3.09986 -0.00000 0.00024 0.00030 0.00054 -3.09932 D50 2.09906 0.00001 0.00043 0.00082 0.00125 2.10031 D51 -1.01570 0.00000 0.00028 0.00046 0.00074 -1.01496 D52 -2.07950 0.00001 0.00049 0.00065 0.00113 -2.07837 D53 1.08892 0.00000 0.00034 0.00028 0.00062 1.08954 D54 1.02153 0.00000 -0.00015 -0.00025 -0.00039 1.02113 D55 3.11861 0.00000 -0.00015 -0.00025 -0.00040 3.11821 D56 -1.06966 0.00000 -0.00016 -0.00021 -0.00037 -1.07004 D57 -1.11906 -0.00000 -0.00023 -0.00021 -0.00044 -1.11950 D58 0.97802 -0.00000 -0.00023 -0.00021 -0.00045 0.97757 D59 3.07293 -0.00000 -0.00025 -0.00017 -0.00042 3.07251 D60 3.09227 -0.00000 -0.00021 -0.00029 -0.00050 3.09177 D61 -1.09383 -0.00000 -0.00021 -0.00030 -0.00051 -1.09434 D62 1.00108 -0.00000 -0.00022 -0.00026 -0.00048 1.00060 D63 2.27825 0.00000 0.00014 0.00020 0.00034 2.27859 D64 -0.86767 0.00000 -0.00001 0.00015 0.00014 -0.86753 D65 -1.85588 0.00000 0.00025 0.00010 0.00035 -1.85552 D66 1.28139 -0.00000 0.00010 0.00005 0.00015 1.28155 D67 0.22609 0.00000 0.00020 0.00021 0.00041 0.22650 D68 -2.91983 -0.00000 0.00005 0.00016 0.00020 -2.91962 D69 -0.00817 0.00000 -0.00005 0.00004 -0.00001 -0.00817 D70 3.14147 0.00000 -0.00001 0.00016 0.00015 -3.14157 D71 3.11547 -0.00000 0.00000 -0.00009 -0.00009 3.11539 D72 -0.01807 0.00000 0.00004 0.00003 0.00007 -0.01801 D73 3.00508 0.00000 -0.00006 -0.00014 -0.00020 3.00488 D74 -0.13714 -0.00000 -0.00010 -0.00015 -0.00025 -0.13739 D75 -0.14496 -0.00000 -0.00010 -0.00027 -0.00037 -0.14533 D76 2.99600 -0.00000 -0.00014 -0.00027 -0.00041 2.99559 D77 3.13645 -0.00000 -0.00006 -0.00002 -0.00007 3.13638 D78 -0.01668 -0.00000 -0.00004 -0.00002 -0.00006 -0.01674 D79 -0.00452 -0.00000 -0.00002 -0.00001 -0.00003 -0.00455 D80 3.12553 0.00000 -0.00000 -0.00001 -0.00001 3.12552 D81 -3.13791 0.00000 0.00007 0.00001 0.00008 -3.13783 D82 -0.00239 0.00000 0.00005 0.00001 0.00006 -0.00234 D83 0.00307 0.00000 0.00003 0.00000 0.00003 0.00310 D84 3.13859 -0.00000 0.00001 0.00000 0.00001 3.13860 D85 0.00282 -0.00000 -0.00000 0.00000 0.00000 0.00282 D86 3.13907 0.00000 -0.00000 0.00000 0.00000 3.13907 D87 -3.12737 -0.00000 -0.00002 0.00000 -0.00001 -3.12739 D88 0.00888 -0.00000 -0.00002 0.00000 -0.00002 0.00886 D89 3.14043 0.00000 -0.00000 0.00000 0.00000 3.14044 D90 0.00038 0.00000 0.00001 0.00001 0.00003 0.00041 D91 0.00415 -0.00000 0.00000 0.00000 0.00000 0.00416 D92 -3.13590 0.00000 0.00001 0.00001 0.00003 -3.13587 D93 3.14133 -0.00000 0.00001 -0.00001 0.00000 3.14133 D94 0.00157 0.00000 0.00002 -0.00000 0.00001 0.00158 D95 -0.00180 -0.00000 -0.00000 -0.00002 -0.00002 -0.00182 D96 -3.14156 -0.00000 0.00000 -0.00001 -0.00001 -3.14157 D97 0.00004 -0.00000 -0.00002 0.00001 -0.00001 0.00004 D98 -3.13543 0.00000 -0.00000 0.00001 0.00001 -3.13541 D99 3.13979 -0.00000 -0.00002 0.00000 -0.00002 3.13977 D100 0.00432 0.00000 -0.00000 0.00001 0.00000 0.00433 D101 -3.12255 -0.00000 -0.00008 -0.00023 -0.00030 -3.12285 D102 0.01405 0.00000 -0.00007 -0.00009 -0.00016 0.01389 D103 -0.00639 0.00000 0.00007 0.00011 0.00018 -0.00621 D104 3.13021 0.00000 0.00007 0.00025 0.00032 3.13053 D105 0.00767 0.00000 0.00026 0.00001 0.00027 0.00793 D106 3.12216 0.00000 0.00005 0.00024 0.00029 3.12245 D107 -3.10801 0.00000 0.00011 -0.00034 -0.00023 -3.10824 D108 0.00648 -0.00000 -0.00010 -0.00011 -0.00021 0.00627 D109 -3.14075 -0.00000 -0.00003 -0.00005 -0.00008 -3.14083 D110 0.00126 -0.00000 0.00000 -0.00006 -0.00005 0.00120 D111 0.00587 -0.00000 -0.00003 -0.00020 -0.00022 0.00565 D112 -3.13531 -0.00000 -0.00000 -0.00020 -0.00020 -3.13551 D113 -3.13700 -0.00000 -0.00001 -0.00002 -0.00003 -3.13703 D114 -0.00089 -0.00000 -0.00003 0.00005 0.00002 -0.00086 D115 0.00418 -0.00000 -0.00004 -0.00002 -0.00006 0.00413 D116 3.14029 -0.00000 -0.00005 0.00005 -0.00000 3.14029 D117 -0.00418 0.00000 0.00001 0.00002 0.00003 -0.00414 D118 3.13151 0.00000 -0.00004 0.00011 0.00007 3.13158 D119 -3.14022 0.00000 0.00002 -0.00005 -0.00002 -3.14024 D120 -0.00453 -0.00000 -0.00003 0.00004 0.00001 -0.00452 D121 3.11366 -0.00000 -0.00015 0.00027 0.00012 3.11378 D122 -0.00118 0.00000 0.00006 0.00004 0.00010 -0.00107 D123 -0.02216 -0.00000 -0.00010 0.00019 0.00009 -0.02207 D124 -3.13700 0.00000 0.00011 -0.00004 0.00007 -3.13692 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.006573 0.000006 NO RMS Displacement 0.001289 0.000004 NO Predicted change in Energy=-6.142336D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889716 8.120319 6.732902 2 9 0 -1.803484 10.940544 2.996162 3 9 0 2.389826 9.349514 -0.061222 4 8 0 1.185083 8.321224 4.461125 5 7 0 1.092541 11.285124 4.951316 6 7 0 2.380012 11.053046 5.317932 7 7 0 2.219200 12.970199 4.099339 8 7 0 -0.463610 7.306672 6.529702 9 7 0 3.539258 3.962691 12.103204 10 6 0 3.003120 12.094936 4.782950 11 6 0 1.023213 12.419778 4.223180 12 6 0 0.045750 10.324409 5.215919 13 6 0 0.056875 9.131845 4.223417 14 6 0 -1.256903 8.303644 4.407712 15 6 0 -1.269572 7.079130 3.493820 16 6 0 -1.411683 7.883703 5.839548 17 6 0 -2.157115 7.393685 8.099979 18 6 0 -0.862490 7.024118 7.819061 19 6 0 2.789747 4.485516 11.374094 20 6 0 0.071745 6.376033 8.740917 21 6 0 -0.238493 6.219956 10.101386 22 6 0 0.645784 5.601122 10.966886 23 6 0 1.875521 5.121979 10.486866 24 6 0 2.198393 5.275562 9.130172 25 6 0 1.304391 5.895243 8.272951 26 6 0 0.169589 9.633521 2.793652 27 6 0 1.243678 9.251232 1.988672 28 6 0 1.343006 9.736055 0.693277 29 6 0 0.407632 10.602048 0.147286 30 6 0 -0.664316 10.995983 0.941113 31 6 0 -0.760738 10.509829 2.234417 32 1 0 4.069579 12.228964 4.901690 33 1 0 0.089702 12.798586 3.828767 34 1 0 1.032575 7.882942 5.316947 35 1 0 -2.098850 8.953603 4.149029 36 1 0 -2.714256 7.265874 9.016835 37 1 0 -1.178741 6.596146 10.492385 38 1 0 0.396993 5.487893 12.016610 39 1 0 3.147959 4.905919 8.757945 40 1 0 1.552125 6.008514 7.223166 41 1 0 1.997060 8.580761 2.382084 42 1 0 0.521138 10.960013 -0.869315 43 1 0 -1.421667 11.678169 0.572176 44 1 0 -0.907693 10.855120 5.170812 45 1 0 0.181883 9.946038 6.231895 46 1 0 -0.407060 6.441911 3.702337 47 1 0 -2.178751 6.492735 3.644687 48 1 0 -1.227601 7.381160 2.444171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805912 0.000000 3 F 8.691639 5.427967 0.000000 4 O 4.669617 4.235385 4.791702 0.000000 5 N 5.389657 3.511171 5.527664 3.005587 0.000000 6 N 6.194599 4.785907 5.642466 3.102390 1.358620 7 N 7.520505 4.638802 5.518038 4.776322 2.198795 8 N 2.566963 5.242727 7.466965 2.833111 4.554228 9 N 9.351883 12.655969 13.353363 9.107158 10.523970 10 C 7.370577 5.256298 5.601738 4.201158 2.081935 11 C 6.332066 3.418175 5.445204 4.108645 1.349973 12 C 3.971928 2.954083 5.856050 2.424983 1.445254 13 C 4.000387 2.870276 4.883458 1.409420 2.497809 14 C 2.847138 3.040472 5.862068 2.442633 3.834660 15 C 3.768368 3.929790 5.584278 2.916129 5.039272 16 C 1.743172 4.193165 7.170715 2.972317 4.316220 17 C 1.712776 6.225288 9.544901 5.027114 5.968052 18 C 2.547752 6.283646 8.836508 4.141349 5.495660 19 C 8.185887 11.530607 12.433216 8.067016 9.506169 20 C 3.980566 7.573206 9.575632 4.831139 6.285083 21 C 4.689035 8.672794 10.953574 6.185018 7.345121 22 C 6.064053 9.901555 11.777576 7.072109 8.288218 23 C 6.766814 10.173565 11.375356 6.857217 8.321041 24 C 6.303047 9.259218 10.055617 5.665938 7.402741 25 C 4.991317 7.934636 9.086726 4.519916 6.334742 26 C 5.212179 2.375361 3.627729 2.352406 2.869695 27 C 6.393093 3.626846 2.350612 2.642229 3.596779 28 C 7.550073 4.080989 1.347039 4.027824 4.537978 29 C 7.771861 3.622114 2.354020 4.941234 4.900449 30 C 6.838616 2.350320 3.611553 4.792191 4.387697 31 C 5.520750 1.361283 4.067228 3.678919 3.378945 32 H 8.286500 6.307451 5.978571 4.876971 3.123468 33 H 6.260760 2.780235 5.684953 4.652581 2.134566 34 H 4.176798 4.772652 5.737391 0.973541 3.422299 35 H 2.827760 2.316092 6.166942 3.358798 4.032943 36 H 2.444834 7.112047 10.620938 6.088768 6.868371 37 H 4.402755 8.686625 11.475815 6.703705 7.605832 38 H 6.756455 10.767635 12.835790 8.107663 9.165699 39 H 7.133490 9.702146 9.904444 5.829224 7.707751 40 H 4.942674 7.311128 8.057687 3.621080 5.763257 41 H 6.559131 4.515507 2.591330 2.247015 3.838318 42 H 8.802925 4.510672 2.595903 5.984782 5.857640 43 H 7.264159 2.562339 4.511242 5.760916 5.064839 44 H 3.721247 2.353474 6.365112 3.362141 2.057672 45 H 3.608182 3.924372 6.695833 2.604239 2.064541 46 H 4.262037 4.763022 5.517345 2.577304 5.221634 47 H 3.562523 4.510479 6.539636 3.914757 5.947741 48 H 4.658561 3.647678 4.820497 3.282205 5.187463 6 7 8 9 10 6 N 0.000000 7 N 2.277346 0.000000 8 N 4.856942 6.721582 0.000000 9 N 9.882151 12.121865 7.633419 0.000000 10 C 1.326651 1.359390 6.164157 10.954769 0.000000 11 C 2.215252 1.322378 5.802977 11.829944 2.083001 12 C 2.447467 3.601505 3.330497 10.005536 3.473941 13 C 3.207170 4.407267 2.986823 10.046800 4.215844 14 C 4.649178 5.827102 2.475097 10.053239 5.715111 15 C 5.695512 6.873345 3.149275 10.342076 6.713871 16 C 4.969282 6.487224 1.306950 8.894916 6.192040 17 C 6.458810 8.139702 2.311125 7.761842 7.728678 18 C 5.744713 7.660875 1.378908 6.863061 7.062160 19 C 8.943010 11.190953 6.481619 1.169066 10.069358 20 C 6.238539 8.344988 2.458082 5.399337 7.547470 21 C 7.286752 9.361122 3.740128 4.834659 8.562080 22 C 8.040007 10.195202 4.881420 3.513953 9.271878 23 C 7.883524 10.124879 5.089555 2.593168 9.079001 24 C 6.924267 9.193321 4.239589 3.515746 8.127102 25 C 6.040863 8.265041 2.856025 4.837378 7.314505 26 C 3.643214 4.127849 4.446710 11.409677 4.247913 27 C 3.952438 4.386031 5.226577 11.642256 4.357783 28 C 4.919073 4.777934 6.574923 12.974655 5.004569 29 C 5.552411 4.950620 7.235593 14.029687 5.518573 30 C 5.331767 4.710264 6.699524 13.846642 5.423790 31 C 4.434802 4.290849 5.366375 12.599522 4.813960 32 H 2.100162 2.148744 6.886886 10.976079 1.081387 33 H 3.241920 2.153467 6.145106 12.587247 3.145408 34 H 3.444582 5.363845 2.010332 8.228311 4.680715 35 H 5.082735 5.897547 3.324754 10.952915 6.024942 36 H 7.346844 9.003337 3.354534 7.716420 8.598489 37 H 7.700886 9.646014 4.088902 5.638203 8.962271 38 H 8.931717 11.044841 5.844207 3.493933 10.137591 39 H 7.085944 9.359370 4.875666 3.497649 8.216053 40 H 5.455513 7.659526 2.495856 5.652333 6.715994 41 H 3.857207 4.718630 4.988079 10.872218 4.373297 42 H 6.461121 5.622435 8.310359 15.045192 6.276653 43 H 6.112752 5.231264 7.451173 14.734449 6.122340 44 H 3.296941 3.924164 3.825608 10.739600 4.120926 45 H 2.625369 4.224216 2.733424 9.030209 3.831002 46 H 5.624987 7.047935 2.957195 9.607004 6.689823 47 H 6.661719 7.842589 3.453622 10.518710 7.715703 48 H 5.895432 6.771807 4.157017 11.300699 6.751931 11 12 13 14 15 11 C 0.000000 12 C 2.516254 0.000000 13 C 3.426997 1.551578 0.000000 14 C 4.709091 2.536453 1.563935 0.000000 15 C 5.857589 3.902248 2.550571 1.528003 0.000000 16 C 5.396049 2.910339 2.515234 1.500154 2.483944 17 C 7.099695 4.664714 4.790688 3.907844 4.701423 18 C 6.752731 4.300369 4.268068 3.664703 4.344704 19 C 10.826298 8.918818 8.954839 8.915377 9.235996 20 C 7.605399 5.293011 5.291742 4.925206 5.461273 21 C 8.636145 6.387106 6.566344 6.147913 6.742495 22 C 9.597609 7.466131 7.634606 7.344835 7.854923 23 C 9.654950 7.628645 7.656194 7.542624 7.913580 24 C 8.746396 6.741373 6.597974 6.588624 6.859162 25 C 7.684352 5.526947 5.332037 5.225006 5.555805 26 C 3.245836 2.521911 1.519411 2.531529 3.014354 27 C 3.883467 3.605810 2.533148 3.605910 3.646907 28 C 4.445767 4.741658 3.805402 4.754824 4.661315 29 C 4.505108 5.089114 4.347340 5.119040 5.140355 30 C 3.955618 4.385108 3.842999 4.429126 4.714274 31 C 3.284138 3.094214 2.554105 3.136343 3.689811 32 H 3.126840 4.462877 5.114098 6.635026 7.550459 33 H 1.081897 2.836842 3.688064 4.727899 5.888293 34 H 4.666829 2.635298 1.925502 2.499081 3.044633 35 H 4.665528 2.759832 2.164360 1.094641 2.151894 36 H 7.969349 5.605286 5.842762 4.944174 5.711889 37 H 8.835509 6.575745 6.874335 6.320198 7.015799 38 H 10.448958 8.352524 8.609757 8.280045 8.828784 39 H 9.029768 7.178419 6.926413 7.062001 7.207527 40 H 7.098167 4.992510 4.581426 4.591844 4.797522 41 H 4.367614 3.857271 2.731028 3.842946 3.763209 42 H 5.321324 6.136778 5.430805 6.169662 6.107768 43 H 4.456147 5.054733 4.690566 5.111351 5.450715 44 H 2.659804 1.092127 2.190348 2.685945 4.147453 45 H 3.295779 1.092660 2.170835 2.845208 4.221723 46 H 6.168618 4.191630 2.778939 2.164679 1.092454 47 H 6.761439 4.700947 3.506829 2.170576 1.092348 48 H 5.798164 4.238717 2.807221 2.169638 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430089 0.000000 18 C 2.226874 1.375335 0.000000 19 C 7.735042 6.606717 5.693996 0.000000 20 C 3.590483 2.532634 1.463772 4.230273 0.000000 21 C 4.723102 3.010711 2.499012 3.714607 1.404096 22 C 5.977704 4.391888 3.769432 2.450912 2.425891 23 C 6.326958 5.207690 4.269898 1.424102 2.806172 24 C 5.537441 4.951585 3.761046 2.451338 2.425941 25 C 4.153611 3.775880 2.485106 3.716274 1.403413 26 C 3.852241 6.211885 5.755771 10.343653 6.781648 27 C 4.873431 7.236294 6.587064 10.639010 7.431892 28 C 6.124020 8.520374 7.936977 11.989206 8.813079 29 C 6.565147 8.950801 8.559844 13.004909 9.582407 30 C 5.851454 8.151954 7.944882 12.773559 9.095200 31 C 4.507465 6.787124 6.583980 11.507910 7.753441 32 H 7.057273 8.507685 7.741239 10.173052 8.060964 33 H 5.518467 7.245991 7.083332 11.546832 8.085711 34 H 2.499502 4.261310 3.254140 7.163741 3.862323 35 H 2.115358 4.248146 4.326734 9.801211 5.695681 36 H 3.489063 1.080447 2.218591 6.601598 2.937643 37 H 4.833317 2.704975 2.725773 4.580509 2.163286 38 H 6.867845 5.049307 4.643889 2.672612 3.409507 39 H 6.178557 5.896245 4.631628 2.673815 3.409490 40 H 3.770264 4.055362 2.686431 4.591452 2.151782 41 H 4.905046 7.166634 6.337261 9.912397 7.000173 42 H 7.629437 10.016983 9.638130 14.034484 10.656987 43 H 6.491786 8.692842 8.630771 13.643742 9.852474 44 H 3.087156 4.703468 4.657450 9.629311 5.810952 45 H 2.635643 3.933848 3.485316 7.941062 4.364889 46 H 2.766894 4.827818 4.182559 8.538320 5.061708 47 H 2.709354 4.545526 4.409116 9.405244 5.572244 48 H 3.437298 5.731694 5.399094 10.211138 6.507502 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413132 1.404368 0.000000 24 C 2.788109 2.426954 1.403016 0.000000 25 C 2.414354 2.788827 2.413617 1.384944 0.000000 26 C 8.076009 9.126267 9.080184 7.953573 6.729429 27 C 8.786444 9.710258 9.469386 8.229122 7.124501 28 C 10.167429 11.096433 10.839172 9.581695 8.497340 29 C 10.895151 11.921818 11.793760 10.595778 9.433166 30 C 10.339360 11.460236 11.492436 10.391294 9.145994 31 C 8.975799 10.115817 10.202045 9.149068 7.875473 32 H 9.039055 9.614431 9.301469 8.350521 7.689453 33 H 9.095704 10.152116 10.317448 9.441788 8.299542 34 H 5.222260 6.105581 5.921278 4.764267 3.572505 35 H 6.809134 8.078076 8.405066 7.536979 6.159736 36 H 2.898206 4.226579 5.274782 5.301727 4.310628 37 H 1.085571 2.131693 3.391418 3.873577 3.403395 38 H 2.146588 1.084729 2.158716 3.409054 3.873536 39 H 3.872930 3.409341 2.157533 1.084834 2.147725 40 H 3.396347 3.873353 3.397392 2.142791 1.084552 41 H 8.376080 9.187112 8.812800 7.516752 6.511076 42 H 11.975034 12.993417 12.840554 11.623936 10.480763 43 H 11.045263 12.216991 12.335159 11.284392 10.008774 44 H 6.800231 7.975730 8.299134 7.513705 6.254356 45 H 5.388262 6.443108 6.651671 5.854884 4.672780 46 H 6.405116 7.388443 7.278890 6.132711 4.911052 47 H 6.747442 7.898580 8.070409 7.122600 5.823238 48 H 7.807667 8.905884 8.911689 7.802152 6.526378 26 27 28 29 30 26 C 0.000000 27 C 1.395638 0.000000 28 C 2.408111 1.386711 0.000000 29 C 2.828067 2.431950 1.386714 0.000000 30 C 2.446140 2.789619 2.382894 1.390834 0.000000 31 C 1.395052 2.379526 2.720217 2.393681 1.385019 32 H 5.137127 5.033715 5.599959 6.217803 6.294139 33 H 3.330989 4.159488 4.558637 4.298740 3.486613 34 H 3.190029 3.604747 4.990863 5.874478 5.631908 35 H 2.728580 3.991018 4.939719 5.001377 4.064472 36 H 7.256053 8.306742 9.583568 9.977231 9.128705 37 H 8.385352 9.232050 10.594374 11.206467 10.528532 38 H 10.114390 10.744261 12.130939 12.924223 12.414993 39 H 8.172741 8.266262 9.572196 10.681701 10.617212 40 H 5.888350 6.165248 7.521817 8.513430 8.321757 41 H 2.148800 1.082538 2.148152 3.406788 3.872030 42 H 3.911585 3.407357 2.148309 1.083743 2.164311 43 H 3.412864 3.873054 3.380812 2.164463 1.084008 44 H 2.881619 4.162556 5.134810 5.199032 4.239036 45 H 3.452439 4.428895 5.662914 6.124033 5.459928 46 H 3.368175 3.681558 4.792552 5.532526 5.331989 47 H 4.012916 4.697309 5.624297 5.983949 5.466449 48 H 2.673464 3.132391 3.901177 4.280630 3.955176 31 32 33 34 35 31 C 0.000000 32 H 5.779424 0.000000 33 H 2.916095 4.161136 0.000000 34 H 4.429278 5.318247 5.221806 0.000000 35 H 2.806800 7.024529 4.435789 3.509440 0.000000 36 H 7.767926 9.358798 8.086355 5.301763 5.188707 37 H 9.147988 9.514693 9.191464 5.773294 6.829522 38 H 11.056739 10.466710 10.980957 7.143228 8.952050 39 H 9.446595 8.327490 9.795097 5.017766 8.071856 40 H 7.106250 7.100763 7.730828 2.723432 5.608340 41 H 3.368762 4.894194 4.849841 3.167112 4.476336 42 H 3.388070 6.892472 5.063444 6.928186 6.006146 43 H 2.136560 7.014403 3.760978 6.552855 4.547056 44 H 2.960277 5.170407 2.563775 3.552442 2.465495 45 H 4.145628 4.700572 3.731026 2.411882 3.244226 46 H 4.339106 7.414090 6.377309 2.599247 3.061092 47 H 4.487390 8.574731 6.703993 3.878368 2.513288 48 H 3.170257 7.589514 5.744641 3.689583 2.477537 36 37 38 39 40 36 H 0.000000 37 H 2.232396 0.000000 38 H 4.673300 2.456506 0.000000 39 H 6.324711 4.958375 4.304115 0.000000 40 H 4.795853 4.300086 4.958072 2.473449 0.000000 41 H 8.242896 8.933162 10.244517 7.448533 5.500045 42 H 11.038586 12.289066 14.000234 11.672034 9.542982 43 H 9.615165 11.148835 13.137812 11.565106 9.231689 44 H 5.562217 6.821398 8.796265 8.044180 5.809686 45 H 4.829782 5.587920 7.306453 6.370348 4.285356 46 H 5.852005 6.835498 8.407365 6.368407 4.052465 47 H 5.453850 6.921104 8.816646 7.552299 5.192245 48 H 6.739684 8.086555 9.892186 8.070693 5.696474 41 42 43 44 45 41 H 0.000000 42 H 4.290778 0.000000 43 H 4.955542 2.523516 0.000000 44 H 4.624640 6.207712 4.699897 0.000000 45 H 4.469887 7.181255 6.132216 1.771865 0.000000 46 H 3.478151 6.494212 6.184313 4.677977 4.361700 47 H 4.836467 6.900883 6.074721 4.793230 4.918490 48 H 3.441124 5.181261 4.691089 4.427789 4.786659 46 47 48 46 H 0.000000 47 H 1.773357 0.000000 48 H 1.771569 1.770656 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420830 0.0696728 0.0645528 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5909141415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000913 -0.000163 0.000177 Rot= 1.000000 0.000007 -0.000008 0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3468. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3468. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3168 2679. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506237 A.U. after 7 cycles NFock= 7 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 0.000004112 -0.000002806 0.000002329 2 9 -0.000010341 0.000002382 -0.000004283 3 9 -0.000001098 -0.000001732 -0.000003740 4 8 0.000000483 0.000003201 -0.000002394 5 7 -0.000002498 -0.000011681 -0.000003715 6 7 -0.000003671 -0.000000795 0.000003172 7 7 0.000003872 -0.000002835 0.000001701 8 7 -0.000003207 0.000011618 -0.000002606 9 7 0.000003727 -0.000003007 -0.000003871 10 6 0.000000989 0.000006737 -0.000012652 11 6 0.000003821 -0.000003988 0.000014114 12 6 0.000000303 -0.000017072 -0.000012344 13 6 0.000008732 0.000024413 -0.000000188 14 6 -0.000015084 -0.000012220 0.000007263 15 6 0.000000773 -0.000000685 -0.000001953 16 6 0.000018695 -0.000003899 -0.000002755 17 6 -0.000004269 -0.000002221 0.000010151 18 6 -0.000001674 -0.000004327 -0.000004131 19 6 0.000006413 0.000001098 0.000008603 20 6 0.000005347 -0.000003287 0.000003541 21 6 0.000003535 -0.000001859 -0.000001454 22 6 0.000006542 -0.000002428 0.000000229 23 6 -0.000004481 0.000004651 -0.000015193 24 6 0.000003161 -0.000002511 0.000001819 25 6 -0.000003974 0.000003581 0.000000927 26 6 0.000005375 -0.000001728 0.000006604 27 6 0.000000231 -0.000001824 -0.000000097 28 6 -0.000005680 0.000003024 0.000003949 29 6 0.000001913 -0.000003392 -0.000006268 30 6 -0.000002572 -0.000001014 0.000004527 31 6 -0.000000418 0.000002283 -0.000000817 32 1 -0.000000210 0.000001779 0.000000653 33 1 -0.000003141 0.000006042 -0.000002197 34 1 -0.000008334 0.000004388 -0.000002915 35 1 -0.000002297 -0.000002696 0.000003172 36 1 0.000001706 0.000000215 0.000003487 37 1 0.000001353 0.000001068 0.000002420 38 1 0.000001010 -0.000000340 0.000000689 39 1 0.000001608 0.000000188 -0.000003529 40 1 0.000000916 0.000000624 -0.000004067 41 1 0.000000432 0.000006837 -0.000004892 42 1 -0.000003202 0.000001506 0.000001443 43 1 -0.000002901 0.000000949 0.000001047 44 1 -0.000003224 -0.000000102 0.000004183 45 1 0.000002467 -0.000000078 0.000003736 46 1 -0.000001192 0.000002078 0.000000490 47 1 -0.000001846 -0.000000483 0.000004779 48 1 -0.000002202 0.000000351 0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024413 RMS 0.000005473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019317 RMS 0.000004568 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 DE= -4.04D-08 DEPred=-6.14D-08 R= 6.57D-01 Trust test= 6.57D-01 RLast= 4.74D-03 DXMaxT set to 1.98D-01 ITU= 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00084 0.00242 0.00275 0.00430 0.00616 Eigenvalues --- 0.00762 0.00886 0.01007 0.01106 0.01494 Eigenvalues --- 0.01645 0.01809 0.01869 0.01884 0.02033 Eigenvalues --- 0.02067 0.02118 0.02129 0.02138 0.02162 Eigenvalues --- 0.02180 0.02192 0.02209 0.02215 0.02222 Eigenvalues --- 0.02231 0.02236 0.02246 0.02294 0.02357 Eigenvalues --- 0.02490 0.02771 0.03758 0.04204 0.04426 Eigenvalues --- 0.04600 0.05020 0.05226 0.05324 0.05576 Eigenvalues --- 0.05629 0.05793 0.06129 0.06366 0.06630 Eigenvalues --- 0.07419 0.07798 0.08674 0.09127 0.12285 Eigenvalues --- 0.12573 0.14483 0.15127 0.15656 0.15753 Eigenvalues --- 0.15958 0.15980 0.15991 0.16002 0.16004 Eigenvalues --- 0.16018 0.16041 0.16100 0.16354 0.17612 Eigenvalues --- 0.18279 0.18879 0.19827 0.20452 0.21343 Eigenvalues --- 0.22073 0.22298 0.22656 0.23058 0.23452 Eigenvalues --- 0.23593 0.24363 0.24583 0.24824 0.24883 Eigenvalues --- 0.25136 0.25205 0.25447 0.26017 0.26434 Eigenvalues --- 0.27568 0.29436 0.30199 0.30461 0.31300 Eigenvalues --- 0.32524 0.32844 0.33383 0.34323 0.34408 Eigenvalues --- 0.34496 0.34560 0.34682 0.35124 0.35208 Eigenvalues --- 0.35326 0.35394 0.35474 0.35495 0.35518 Eigenvalues --- 0.35724 0.35965 0.35994 0.36341 0.36761 Eigenvalues --- 0.37568 0.37967 0.38759 0.41536 0.42247 Eigenvalues --- 0.42337 0.43354 0.43678 0.44891 0.45508 Eigenvalues --- 0.45602 0.46671 0.46989 0.47074 0.47779 Eigenvalues --- 0.48175 0.48935 0.49030 0.49435 0.51007 Eigenvalues --- 0.51305 0.51864 0.52969 0.55209 0.56925 Eigenvalues --- 0.62032 0.63328 1.26884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-6.40681612D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01959 -0.02712 -0.04035 0.06953 -0.01004 RFO-DIIS coefs: 0.13811 -0.06243 0.01685 -0.02989 -0.07424 Iteration 1 RMS(Cart)= 0.00104218 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29412 0.00000 0.00007 -0.00002 0.00005 3.29417 R2 3.23668 -0.00000 -0.00001 0.00001 -0.00001 3.23667 R3 2.57245 0.00000 0.00001 0.00000 0.00001 2.57247 R4 2.54553 0.00000 0.00002 -0.00004 -0.00002 2.54552 R5 2.66342 -0.00001 0.00002 -0.00003 -0.00001 2.66341 R6 1.83973 -0.00000 -0.00004 0.00001 -0.00003 1.83969 R7 2.56742 0.00000 0.00002 -0.00003 -0.00002 2.56740 R8 2.55108 -0.00000 0.00003 -0.00000 0.00003 2.55111 R9 2.73113 -0.00000 0.00004 -0.00004 -0.00000 2.73113 R10 2.50701 0.00001 -0.00000 0.00001 0.00001 2.50702 R11 2.56887 -0.00001 -0.00001 0.00000 -0.00001 2.56886 R12 2.49893 0.00000 0.00005 -0.00005 -0.00000 2.49893 R13 2.46978 -0.00001 -0.00002 -0.00000 -0.00002 2.46976 R14 2.60576 0.00001 0.00000 0.00000 0.00001 2.60577 R15 2.20921 0.00000 0.00001 -0.00001 -0.00000 2.20921 R16 2.04353 0.00000 -0.00000 0.00000 0.00000 2.04353 R17 2.04449 0.00000 0.00000 -0.00002 -0.00001 2.04448 R18 2.93206 -0.00002 -0.00002 -0.00008 -0.00011 2.93195 R19 2.06382 0.00000 0.00003 -0.00001 0.00002 2.06384 R20 2.06483 0.00000 0.00000 -0.00000 0.00000 2.06483 R21 2.95541 0.00002 0.00012 -0.00006 0.00006 2.95547 R22 2.87127 0.00001 0.00000 0.00001 0.00001 2.87128 R23 2.88751 -0.00000 -0.00002 0.00003 0.00002 2.88752 R24 2.83488 -0.00000 0.00003 -0.00003 0.00000 2.83488 R25 2.06857 -0.00000 0.00001 -0.00000 0.00001 2.06858 R26 2.06444 -0.00000 -0.00001 0.00000 -0.00000 2.06443 R27 2.06424 0.00000 0.00001 0.00000 0.00001 2.06425 R28 2.06555 -0.00000 0.00000 -0.00001 -0.00000 2.06555 R29 2.59901 0.00000 -0.00000 0.00000 -0.00000 2.59901 R30 2.04175 0.00000 0.00001 0.00000 0.00001 2.04176 R31 2.76613 -0.00000 -0.00000 -0.00002 -0.00002 2.76610 R32 2.69116 0.00001 0.00003 0.00000 0.00003 2.69119 R33 2.65336 -0.00000 0.00001 -0.00001 -0.00000 2.65336 R34 2.65207 -0.00001 0.00001 -0.00002 -0.00001 2.65206 R35 2.61438 -0.00000 -0.00000 0.00000 -0.00000 2.61438 R36 2.05143 0.00000 0.00001 0.00001 0.00001 2.05145 R37 2.65387 -0.00000 0.00001 -0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00001 0.00001 2.04985 R39 2.65132 -0.00000 0.00001 -0.00001 -0.00000 2.65132 R40 2.61717 -0.00000 -0.00001 0.00001 -0.00000 2.61716 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 0.00000 -0.00000 0.00001 0.00001 2.04951 R43 2.63737 0.00001 0.00001 0.00001 0.00002 2.63739 R44 2.63627 0.00001 -0.00000 0.00003 0.00003 2.63629 R45 2.62050 -0.00000 0.00001 -0.00000 0.00001 2.62051 R46 2.04570 -0.00000 -0.00002 0.00001 -0.00001 2.04569 R47 2.62051 -0.00001 0.00001 -0.00001 -0.00001 2.62050 R48 2.62829 0.00000 0.00000 0.00000 0.00001 2.62830 R49 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 0.00000 -0.00000 -0.00000 -0.00001 2.61730 R51 2.04848 0.00000 -0.00000 0.00000 0.00000 2.04848 A1 1.55959 0.00001 0.00001 0.00001 0.00001 1.55960 A2 1.85646 -0.00002 0.00003 -0.00012 -0.00009 1.85636 A3 1.91536 -0.00001 -0.00001 -0.00002 -0.00002 1.91534 A4 2.12165 -0.00000 -0.00009 0.00011 0.00002 2.12167 A5 2.23988 0.00001 0.00005 -0.00003 0.00002 2.23990 A6 1.77432 0.00000 -0.00003 0.00004 0.00001 1.77432 A7 1.77875 0.00000 -0.00006 0.00004 -0.00002 1.77873 A8 1.95455 0.00000 0.00002 -0.00002 -0.00001 1.95454 A9 2.02372 -0.00000 0.00007 -0.00006 0.00002 2.02374 A10 2.11327 0.00000 -0.00002 0.00003 0.00000 2.11328 A11 2.14614 0.00000 -0.00005 0.00003 -0.00002 2.14612 A12 1.93255 0.00000 0.00002 0.00000 0.00002 1.93257 A13 2.13558 0.00000 -0.00003 0.00010 0.00007 2.13565 A14 2.21492 -0.00001 0.00001 -0.00010 -0.00010 2.21483 A15 1.96993 -0.00000 0.00001 -0.00003 -0.00002 1.96991 A16 1.87731 0.00000 0.00008 -0.00005 0.00003 1.87734 A17 1.88618 -0.00000 -0.00005 0.00004 -0.00002 1.88617 A18 1.93194 0.00000 -0.00002 0.00008 0.00007 1.93200 A19 1.90469 -0.00000 -0.00005 0.00007 0.00002 1.90471 A20 1.89172 -0.00000 0.00003 -0.00012 -0.00009 1.89164 A21 1.91763 -0.00001 0.00007 -0.00008 -0.00001 1.91762 A22 1.92622 -0.00000 0.00000 -0.00018 -0.00018 1.92604 A23 1.86421 -0.00001 0.00001 -0.00001 0.00000 1.86422 A24 1.90247 -0.00001 0.00003 0.00006 0.00009 1.90256 A25 1.92696 0.00001 0.00002 -0.00002 0.00001 1.92697 A26 1.92629 0.00001 -0.00013 0.00023 0.00009 1.92638 A27 1.93999 0.00000 -0.00002 -0.00004 -0.00006 1.93993 A28 1.92558 -0.00001 0.00014 0.00000 0.00014 1.92572 A29 1.87952 0.00000 -0.00012 0.00010 -0.00001 1.87950 A30 1.92375 0.00000 0.00004 -0.00010 -0.00006 1.92369 A31 1.90510 -0.00000 -0.00004 0.00008 0.00004 1.90514 A32 1.88853 -0.00000 -0.00001 -0.00003 -0.00004 1.88849 A33 1.92488 -0.00000 0.00005 -0.00008 -0.00003 1.92485 A34 1.93317 -0.00000 -0.00000 0.00002 0.00001 1.93318 A35 1.93114 0.00000 -0.00004 0.00005 0.00001 1.93115 A36 1.89404 0.00000 0.00002 -0.00001 0.00001 1.89405 A37 1.89036 0.00000 0.00005 -0.00002 0.00003 1.89039 A38 1.88907 0.00000 -0.00007 0.00004 -0.00003 1.88904 A39 1.98709 -0.00000 -0.00003 0.00001 -0.00001 1.98708 A40 2.13961 -0.00000 -0.00013 0.00002 -0.00011 2.13950 A41 2.15647 0.00001 0.00016 -0.00003 0.00013 2.15660 A42 1.93221 -0.00001 -0.00000 -0.00003 -0.00003 1.93218 A43 2.10243 0.00001 0.00002 0.00001 0.00003 2.10246 A44 2.24841 0.00000 -0.00002 0.00002 -0.00000 2.24841 A45 1.99130 0.00001 0.00001 0.00003 0.00004 1.99134 A46 2.08861 -0.00001 -0.00000 0.00001 0.00000 2.08861 A47 2.20324 -0.00000 -0.00001 -0.00003 -0.00004 2.20320 A48 2.11579 0.00000 0.00000 -0.00001 -0.00001 2.11578 A49 2.09700 -0.00001 -0.00000 0.00000 0.00000 2.09700 A50 2.07039 0.00000 -0.00000 0.00001 0.00001 2.07040 A51 2.11140 -0.00000 -0.00000 -0.00001 -0.00001 2.11140 A52 2.09652 0.00000 -0.00001 0.00002 0.00000 2.09652 A53 2.07520 0.00000 0.00002 -0.00001 0.00001 2.07521 A54 2.09263 -0.00000 0.00000 0.00001 0.00001 2.09264 A55 2.10076 -0.00000 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-1.09434 0.00000 -0.00019 -0.00025 -0.00045 -1.09478 D62 1.00060 0.00000 -0.00031 -0.00016 -0.00047 1.00014 D63 2.27859 0.00000 0.00112 0.00027 0.00139 2.27997 D64 -0.86753 0.00000 0.00054 0.00059 0.00113 -0.86640 D65 -1.85552 0.00000 0.00122 0.00015 0.00136 -1.85416 D66 1.28155 0.00000 0.00064 0.00047 0.00111 1.28266 D67 0.22650 0.00000 0.00119 0.00016 0.00135 0.22784 D68 -2.91962 0.00000 0.00061 0.00049 0.00110 -2.91853 D69 -0.00817 0.00000 0.00005 -0.00006 -0.00001 -0.00818 D70 -3.14157 -0.00000 0.00006 -0.00001 0.00006 -3.14151 D71 3.11539 0.00000 0.00002 -0.00001 0.00001 3.11540 D72 -0.01801 0.00000 0.00003 0.00005 0.00008 -0.01793 D73 3.00488 -0.00000 -0.00015 -0.00015 -0.00031 3.00457 D74 -0.13739 -0.00000 -0.00017 -0.00021 -0.00038 -0.13777 D75 -0.14533 0.00000 -0.00017 -0.00021 -0.00037 -0.14570 D76 2.99559 0.00000 -0.00019 -0.00027 -0.00045 2.99514 D77 3.13638 0.00000 -0.00003 -0.00004 -0.00007 3.13631 D78 -0.01674 -0.00000 -0.00003 -0.00008 -0.00010 -0.01684 D79 -0.00455 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0.00007 -0.00004 0.00003 0.00416 D116 3.14029 -0.00000 0.00003 -0.00002 0.00000 3.14029 D117 -0.00414 -0.00000 -0.00002 -0.00002 -0.00005 -0.00419 D118 3.13158 0.00000 -0.00003 0.00001 -0.00002 3.13156 D119 -3.14024 -0.00000 0.00002 -0.00004 -0.00002 -3.14026 D120 -0.00452 0.00000 0.00001 -0.00001 0.00001 -0.00451 D121 3.11378 0.00000 0.00008 -0.00007 0.00002 3.11380 D122 -0.00107 -0.00000 -0.00004 0.00002 -0.00002 -0.00109 D123 -0.02207 0.00000 0.00009 -0.00010 -0.00001 -0.02208 D124 -3.13692 -0.00000 -0.00003 -0.00002 -0.00005 -3.13697 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004859 0.000006 NO RMS Displacement 0.001042 0.000004 NO Predicted change in Energy=-3.088486D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890620 8.118196 6.732214 2 9 0 -1.803810 10.940735 2.996160 3 9 0 2.389621 9.350174 -0.061312 4 8 0 1.184586 8.320638 4.460571 5 7 0 1.093291 11.284279 4.951482 6 7 0 2.380736 11.051405 5.317649 7 7 0 2.220572 12.969221 4.099992 8 7 0 -0.463637 7.306980 6.529727 9 7 0 3.539845 3.964779 12.103909 10 6 0 3.004238 12.093179 4.782886 11 6 0 1.024326 12.419410 4.224028 12 6 0 0.046075 10.323993 5.215947 13 6 0 0.056618 9.131686 4.223220 14 6 0 -1.257281 8.303648 4.407640 15 6 0 -1.270276 7.079349 3.493451 16 6 0 -1.411975 7.883302 5.839368 17 6 0 -2.157861 7.391908 8.099387 18 6 0 -0.862767 7.023698 7.818853 19 6 0 2.790270 4.487226 11.374593 20 6 0 0.071691 6.376223 8.740892 21 6 0 -0.238800 6.219811 10.101265 22 6 0 0.645664 5.601475 10.966927 23 6 0 1.875833 5.123162 10.487181 24 6 0 2.198937 5.277085 9.130581 25 6 0 1.304765 5.896287 8.273193 26 6 0 0.169261 9.633628 2.793536 27 6 0 1.243415 9.251540 1.988530 28 6 0 1.342780 9.736576 0.693213 29 6 0 0.407420 10.602649 0.147331 30 6 0 -0.664533 10.996466 0.941215 31 6 0 -0.761016 10.510093 2.234427 32 1 0 4.070804 12.226603 4.901360 33 1 0 0.090892 12.799140 3.830337 34 1 0 1.032083 7.882430 5.316414 35 1 0 -2.099172 8.953817 4.149282 36 1 0 -2.715218 7.263302 9.016006 37 1 0 -1.179391 6.595373 10.492066 38 1 0 0.396679 5.487994 12.016581 39 1 0 3.148828 4.908075 8.758550 40 1 0 1.552681 6.009787 7.223472 41 1 0 1.996829 8.581045 2.381829 42 1 0 0.520951 10.960780 -0.869206 43 1 0 -1.421872 11.678723 0.572382 44 1 0 -0.907146 10.855147 5.171105 45 1 0 0.182105 9.945361 6.231840 46 1 0 -0.407569 6.442209 3.701389 47 1 0 -2.179302 6.492792 3.644642 48 1 0 -1.228913 7.381629 2.443851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806868 0.000000 3 F 8.691992 5.427973 0.000000 4 O 4.669973 4.235555 4.791605 0.000000 5 N 5.391348 3.512051 5.527146 3.005412 0.000000 6 N 6.196120 4.786646 5.641586 3.102007 1.358610 7 N 7.522321 4.639919 5.517474 4.776255 2.198824 8 N 2.566966 5.242741 7.467096 2.832940 4.553437 9 N 9.351837 12.655817 13.353580 9.107215 10.522258 10 C 7.372227 5.257171 5.600721 4.200844 2.081937 11 C 6.333896 3.419429 5.445033 4.108718 1.349987 12 C 3.973510 2.954640 5.855766 2.424920 1.445252 13 C 4.001053 2.870458 4.883427 1.409414 2.497742 14 C 2.847074 3.040591 5.862308 2.442500 3.834725 15 C 3.767533 3.929664 5.584607 2.915899 5.039220 16 C 1.743198 4.193478 7.170904 2.972284 4.316404 17 C 1.712773 6.225950 9.545229 5.027472 5.969074 18 C 2.547723 6.283876 8.836714 4.141469 5.495500 19 C 8.185849 11.530459 12.433371 8.067030 9.504527 20 C 3.980520 7.573257 9.575802 4.831194 6.284291 21 C 4.688978 8.672883 10.953801 6.185219 7.344628 22 C 6.063990 9.901553 11.777784 7.072266 8.287352 23 C 6.766762 10.173462 11.375514 6.857238 8.319597 24 C 6.302988 9.259052 10.055710 5.665784 7.400926 25 C 4.991267 7.934530 9.086816 4.519735 6.333162 26 C 5.212733 2.375415 3.627741 2.352410 2.869706 27 C 6.393532 3.626883 2.350610 2.642163 3.596339 28 C 7.550521 4.081004 1.347030 4.027765 4.537674 29 C 7.772404 3.622109 2.354006 4.941214 4.900501 30 C 6.839267 2.350289 3.611537 4.792198 4.388054 31 C 5.521456 1.361290 4.067228 3.678967 3.379380 32 H 8.288091 6.308275 5.977318 4.876588 3.123470 33 H 6.262711 2.781981 5.685459 4.652993 2.134613 34 H 4.177041 4.772745 5.737344 0.973525 3.421915 35 H 2.827754 2.316197 6.167290 3.358703 4.033162 36 H 2.444854 7.112856 10.621305 6.089205 6.869741 37 H 4.402701 8.686810 11.476087 6.704018 7.605853 38 H 6.756391 10.767661 12.836034 8.107895 9.165032 39 H 7.133431 9.701894 9.904474 5.828933 7.705516 40 H 4.942635 7.310981 8.057713 3.620656 5.761358 41 H 6.559515 4.515573 2.591290 2.246935 3.837574 42 H 8.803448 4.510651 2.595895 5.984754 5.857699 43 H 7.264854 2.562265 4.511229 5.760935 5.065387 44 H 3.723188 2.354085 6.364889 3.362133 2.057702 45 H 3.609785 3.924826 6.695606 2.604244 2.064529 46 H 4.261499 4.762728 5.517105 2.576783 5.221203 47 H 3.561041 4.510623 6.540168 3.914397 5.947777 48 H 4.657667 3.647299 4.821286 3.282358 5.187632 6 7 8 9 10 6 N 0.000000 7 N 2.277358 0.000000 8 N 4.855956 6.720830 0.000000 9 N 9.880138 12.119535 7.633458 0.000000 10 C 1.326658 1.359384 6.163223 10.952403 0.000000 11 C 2.215240 1.322377 5.802346 11.827981 2.082979 12 C 2.447471 3.601531 3.329894 10.004502 3.473945 13 C 3.206964 4.407329 2.986669 10.046644 4.215700 14 C 4.649027 5.827321 2.475171 10.053395 5.715059 15 C 5.695157 6.873463 3.149835 10.343008 6.713614 16 C 4.969278 6.487480 1.306939 8.894933 6.192104 17 C 6.459786 8.140777 2.311155 7.761782 7.729709 18 C 5.744454 7.660688 1.378911 6.863067 7.061902 19 C 8.941070 11.188772 6.481639 1.169066 10.067120 20 C 6.237596 8.344056 2.458075 5.399355 7.546472 21 C 7.286237 9.360466 3.740103 4.834658 8.561478 22 C 8.039064 10.194057 4.881397 3.513942 9.270785 23 C 7.881818 10.123027 5.089560 2.593183 9.077082 24 C 6.922013 9.191096 4.239601 3.515802 8.124660 25 C 6.038890 8.263214 2.856042 4.837426 7.312450 26 C 3.643057 4.128061 4.446681 11.409633 4.247824 27 C 3.951714 4.385687 5.226645 11.642350 4.357044 28 C 4.918489 4.777724 6.575027 12.974773 5.003943 29 C 5.552256 4.950930 7.235686 14.029724 5.518470 30 C 5.331965 4.710993 6.699562 13.846557 5.424121 31 C 4.435074 4.291562 5.366374 12.599413 4.814348 32 H 2.100170 2.148728 6.885886 10.973438 1.081388 33 H 3.241922 2.153410 6.144757 12.585436 3.145364 34 H 3.444020 5.363546 2.010087 8.228423 4.680220 35 H 5.082768 5.897973 3.324691 10.952859 6.025101 36 H 7.348218 9.004816 3.354565 7.716295 8.599953 37 H 7.700994 9.645947 4.088865 5.638195 8.962330 38 H 8.931053 11.043900 5.844178 3.493895 10.136774 39 H 7.083098 9.356596 4.875685 3.497732 8.212949 40 H 5.453049 7.657409 2.495903 5.652393 6.713504 41 H 3.856047 4.717863 4.988205 10.872426 4.372074 42 H 6.460974 5.622764 8.310468 15.045247 6.276558 43 H 6.113175 5.232286 7.451196 14.734303 6.122954 44 H 3.296993 3.924183 3.825185 10.738560 4.120967 45 H 2.625463 4.224199 2.732540 9.029006 3.831061 46 H 5.624200 7.047545 2.958120 9.608438 6.689060 47 H 6.661370 7.842855 3.454002 10.519444 7.715506 48 H 5.895382 6.772217 4.157596 11.301886 6.751989 11 12 13 14 15 11 C 0.000000 12 C 2.516276 0.000000 13 C 3.427183 1.551520 0.000000 14 C 4.709452 2.536511 1.563966 0.000000 15 C 5.857917 3.902241 2.550549 1.528012 0.000000 16 C 5.396402 2.910590 2.515385 1.500155 2.483897 17 C 7.100739 4.665692 4.791181 3.907852 4.701079 18 C 6.752598 4.300356 4.268191 3.664735 4.344912 19 C 10.824448 8.917813 8.954664 8.915502 9.236858 20 C 7.604583 5.292522 5.291707 4.925262 5.461767 21 C 8.635532 6.386846 6.566407 6.147930 6.742845 22 C 9.596577 7.465618 7.634589 7.344875 7.855430 23 C 9.653361 7.627750 7.656045 7.542726 7.914350 24 C 8.744528 6.740212 6.597702 6.588755 6.860090 25 C 7.682806 5.525906 5.331788 5.225129 5.556655 26 C 3.246233 2.521875 1.519418 2.531640 3.014380 27 C 3.883407 3.605551 2.533119 3.606117 3.647170 28 C 4.445859 4.741479 3.805398 4.755058 4.661572 29 C 4.505625 5.089115 4.347374 5.119265 5.140508 30 C 3.956498 4.385261 3.843048 4.429303 4.714301 31 C 3.285034 3.094429 2.554179 3.136484 3.689782 32 H 3.126816 4.462884 5.113909 6.634894 7.550070 33 H 1.081890 2.836948 3.688597 4.728667 5.889166 34 H 4.666642 2.635060 1.925421 2.498896 3.044502 35 H 4.666064 2.759935 2.164379 1.094646 2.151932 36 H 7.970739 5.606515 5.843349 4.944182 5.711419 37 H 8.835387 6.575850 6.874521 6.320167 7.015918 38 H 10.448078 8.352151 8.609797 8.280065 8.829207 39 H 9.027488 7.176997 6.926029 7.062162 7.208619 40 H 7.096413 4.991232 4.581045 4.592014 4.798553 41 H 4.367207 3.856881 2.730996 3.843188 3.763611 42 H 5.321844 6.136782 5.430837 6.169892 6.107927 43 H 4.457244 5.054983 4.690624 5.111499 5.450676 44 H 2.659785 1.092138 2.190353 2.686190 4.147654 45 H 3.295688 1.092660 2.170799 2.845129 4.221636 46 H 6.168501 4.191411 2.778681 2.164661 1.092451 47 H 6.761932 4.701001 3.506830 2.170597 1.092354 48 H 5.798737 4.238822 2.807391 2.169652 1.093043 16 17 18 19 20 16 C 0.000000 17 C 2.430124 0.000000 18 C 2.226861 1.375335 0.000000 19 C 7.735045 6.606675 5.694002 0.000000 20 C 3.590459 2.532596 1.463759 4.230291 0.000000 21 C 4.723062 3.010668 2.498995 3.714631 1.404095 22 C 5.977665 4.391832 3.769410 2.450934 2.425883 23 C 6.326945 5.207634 4.269888 1.424117 2.806175 24 C 5.537431 4.951517 3.761026 2.451355 2.425931 25 C 4.153603 3.775827 2.485091 3.716296 1.403408 26 C 3.852406 6.212315 5.755920 10.343582 6.781685 27 C 4.873615 7.236676 6.587256 10.639061 7.432011 28 C 6.124231 8.520761 7.937184 11.989278 8.813216 29 C 6.565388 8.951241 8.560053 13.004914 9.582520 30 C 5.851697 8.152441 7.945066 12.773459 9.095253 31 C 4.507702 6.787636 6.584156 11.507788 7.753475 32 H 7.057264 8.508696 7.740936 10.170568 8.059892 33 H 5.519083 7.247057 7.083322 11.545144 8.085035 34 H 2.499380 4.261607 3.254240 7.163810 3.862391 35 H 2.115333 4.248098 4.326640 9.801133 5.695571 36 H 3.489108 1.080452 2.218594 6.601510 2.937594 37 H 4.833266 2.704956 2.725763 4.580540 2.163294 38 H 6.867801 5.049254 4.643868 2.672633 3.409502 39 H 6.178554 5.896174 4.631607 2.673828 3.409479 40 H 3.770277 4.055318 2.686425 4.591473 2.151783 41 H 4.905238 7.167005 6.337495 9.912553 7.000363 42 H 7.629681 10.017412 9.638343 14.034505 10.657110 43 H 6.492030 8.693346 8.630944 13.643590 9.852502 44 H 3.087602 4.704588 4.657524 9.628321 5.810530 45 H 2.635756 3.934882 3.485179 7.939878 4.364204 46 H 2.767045 4.827819 4.183162 8.539684 5.062671 47 H 2.709083 4.544625 4.408987 9.405907 5.572461 48 H 3.437254 5.731329 5.399335 10.212225 6.508082 21 22 23 24 25 21 C 0.000000 22 C 1.383469 0.000000 23 C 2.413140 1.404370 0.000000 24 C 2.788104 2.426943 1.403016 0.000000 25 C 2.414355 2.788822 2.413625 1.384943 0.000000 26 C 8.076110 9.126310 9.080136 7.953439 6.729318 27 C 8.786627 9.710401 9.469453 8.229107 7.124498 28 C 10.167619 11.096586 10.839260 9.581714 8.497374 29 C 10.895305 11.921919 11.793791 10.595751 9.433170 30 C 10.339448 11.460255 11.492373 10.391174 9.145921 31 C 8.975877 10.115821 10.201958 9.148914 7.875364 32 H 9.038431 9.613272 9.299363 8.347813 7.687205 33 H 9.095098 10.151112 10.316018 9.440220 8.298303 34 H 5.222475 6.105766 5.921344 4.764162 3.572347 35 H 6.808956 8.077909 8.404972 7.536939 6.159702 36 H 2.898155 4.226498 5.274685 5.301614 4.310541 37 H 1.085579 2.131701 3.391433 3.873580 3.403402 38 H 2.146584 1.084733 2.158718 3.409049 3.873535 39 H 3.872927 3.409335 2.157532 1.084835 2.147720 40 H 3.396352 3.873351 3.397400 2.142793 1.084554 41 H 8.376345 9.187349 8.812964 7.516824 6.511148 42 H 11.975193 12.993527 12.840601 11.623930 10.480788 43 H 11.045315 12.216964 12.335051 11.284237 10.008677 44 H 6.799963 7.975201 8.298270 7.512654 6.253462 45 H 5.387887 6.442458 6.650582 5.853469 4.671454 46 H 6.405963 7.389464 7.280164 6.134127 4.912384 47 H 6.747448 7.898781 8.070957 7.123373 5.823919 48 H 7.808081 8.906503 8.912647 7.803308 6.527403 26 27 28 29 30 26 C 0.000000 27 C 1.395648 0.000000 28 C 2.408133 1.386715 0.000000 29 C 2.828095 2.431953 1.386711 0.000000 30 C 2.446147 2.789606 2.382884 1.390838 0.000000 31 C 1.395066 2.379530 2.720225 2.393696 1.385014 32 H 5.136972 5.032862 5.599183 6.217588 6.294394 33 H 3.331901 4.160051 4.559393 4.299918 3.488169 34 H 3.189995 3.604710 4.990829 5.874454 5.631881 35 H 2.728731 3.991288 4.940056 5.001726 4.064762 36 H 7.256569 8.307183 9.584013 9.977750 9.129297 37 H 8.385536 9.232299 10.594622 11.206684 10.528696 38 H 10.114472 10.744443 12.131126 12.924353 12.415038 39 H 8.172519 8.266164 9.572142 10.681600 10.617013 40 H 5.888158 6.165162 7.521788 8.513388 8.321644 41 H 2.148822 1.082534 2.148129 3.406770 3.872012 42 H 3.911611 3.407361 2.148309 1.083741 2.164318 43 H 3.412864 3.873042 3.380804 2.164467 1.084009 44 H 2.881596 4.162362 5.134675 5.199052 4.239198 45 H 3.452431 4.428707 5.662787 6.124055 5.460067 46 H 3.367801 3.681301 4.792254 5.532160 5.331590 47 H 4.013101 4.697701 5.624779 5.984417 5.466821 48 H 2.673699 3.133096 3.901809 4.280953 3.955185 31 32 33 34 35 31 C 0.000000 32 H 5.779742 0.000000 33 H 2.917604 4.161080 0.000000 34 H 4.429273 5.317700 5.221906 0.000000 35 H 2.807013 7.024624 4.436735 3.509249 0.000000 36 H 7.768550 9.360275 8.087701 5.302128 5.188676 37 H 9.148151 9.514793 9.191245 5.773605 6.829288 38 H 11.056775 10.465868 10.980025 7.143480 8.951849 39 H 9.446357 8.323989 9.793220 5.017539 8.071858 40 H 7.106090 7.098024 7.729521 2.722992 5.608386 41 H 3.368777 4.892801 4.850061 3.167109 4.476613 42 H 3.388081 6.892256 5.064605 6.928159 6.006510 43 H 2.136544 7.014964 3.762720 6.552829 4.547313 44 H 2.960489 5.170459 2.563757 3.552291 2.465786 45 H 4.145807 4.700661 3.730897 2.411670 3.244139 46 H 4.338730 7.413162 6.377747 2.599065 3.061096 47 H 4.487644 8.574366 6.705095 3.878003 2.513509 48 H 3.170185 7.589474 5.745751 3.689785 2.477422 36 37 38 39 40 36 H 0.000000 37 H 2.232408 0.000000 38 H 4.673229 2.456507 0.000000 39 H 6.324588 4.958380 4.304114 0.000000 40 H 4.795773 4.300097 4.958074 2.473443 0.000000 41 H 8.243308 8.933488 10.244798 7.448516 5.500013 42 H 11.039092 12.289282 14.000369 11.671961 9.542968 43 H 9.615792 11.148963 13.137806 11.564875 9.231565 44 H 5.563608 6.821467 8.795841 8.042907 5.808655 45 H 4.831097 5.587988 7.305982 6.368670 4.283754 46 H 5.851888 6.836115 8.408315 6.369962 4.053966 47 H 5.452746 6.920806 8.816726 7.553301 5.193170 48 H 6.739163 8.086681 9.892702 8.072082 5.697718 41 42 43 44 45 41 H 0.000000 42 H 4.290755 0.000000 43 H 4.955524 2.523526 0.000000 44 H 4.624356 6.207735 4.700157 0.000000 45 H 4.469582 7.181278 6.132435 1.771818 0.000000 46 H 3.478072 6.493841 6.183896 4.677998 4.361533 47 H 4.836896 6.901385 6.075061 4.793601 4.918341 48 H 3.442071 5.181573 4.690911 4.427953 4.786706 46 47 48 46 H 0.000000 47 H 1.773363 0.000000 48 H 1.771586 1.770641 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420599 0.0696822 0.0645489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5660763846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.001609 -0.000433 0.000266 Rot= 1.000000 0.000010 0.000019 -0.000038 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2509 556. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2021 90. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506237 A.U. after 7 cycles NFock= 7 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 0.000003888 0.000003243 -0.000000582 2 9 0.000008165 -0.000006724 0.000008298 3 9 0.000006064 -0.000004428 -0.000007011 4 8 0.000021081 0.000010393 -0.000016450 5 7 -0.000010528 0.000027420 0.000002323 6 7 0.000008449 -0.000012050 -0.000020432 7 7 -0.000000759 -0.000008388 0.000013773 8 7 -0.000007683 0.000008076 0.000000005 9 7 0.000007498 -0.000000480 -0.000005915 10 6 0.000007227 0.000010010 0.000003476 11 6 0.000001803 -0.000011806 0.000002889 12 6 -0.000009741 -0.000002430 0.000013517 13 6 -0.000009494 -0.000013775 0.000001748 14 6 -0.000010947 0.000012763 -0.000008767 15 6 -0.000010486 0.000000105 -0.000004707 16 6 0.000008423 0.000010563 0.000000804 17 6 0.000000964 0.000000004 0.000001204 18 6 -0.000000056 -0.000009500 0.000001382 19 6 -0.000010145 0.000001180 0.000005517 20 6 0.000005272 -0.000007045 0.000005216 21 6 0.000002566 0.000000282 -0.000000381 22 6 0.000007956 -0.000005703 0.000008501 23 6 0.000002632 0.000006044 -0.000014564 24 6 0.000009580 -0.000003606 0.000001609 25 6 -0.000003115 0.000000074 0.000000403 26 6 0.000008722 0.000004737 0.000002540 27 6 -0.000007215 -0.000000178 -0.000007489 28 6 -0.000011134 0.000004758 0.000010818 29 6 -0.000001705 -0.000000427 -0.000000360 30 6 -0.000000259 -0.000001815 -0.000004335 31 6 -0.000007286 0.000001112 0.000012409 32 1 0.000000171 -0.000001262 0.000000291 33 1 -0.000013306 -0.000007727 -0.000012916 34 1 -0.000000353 -0.000001946 0.000016425 35 1 -0.000005711 -0.000008557 -0.000000146 36 1 0.000003969 -0.000000318 -0.000000540 37 1 0.000005715 -0.000000753 0.000000304 38 1 0.000002001 0.000000071 -0.000001256 39 1 0.000001021 0.000000868 -0.000003140 40 1 0.000001952 0.000001282 -0.000000870 41 1 -0.000000777 0.000003292 -0.000001206 42 1 -0.000003311 0.000002034 0.000000365 43 1 -0.000002207 0.000000867 0.000001020 44 1 -0.000002345 0.000000679 -0.000009321 45 1 0.000003660 -0.000003334 0.000002060 46 1 -0.000001592 0.000000135 -0.000000811 47 1 -0.000000636 0.000001560 0.000004269 48 1 0.000002009 0.000000704 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027420 RMS 0.000007123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027983 RMS 0.000005650 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 DE= 5.37D-09 DEPred=-3.09D-08 R=-1.74D-01 Trust test=-1.74D-01 RLast= 3.86D-03 DXMaxT set to 9.88D-02 ITU= -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00096 0.00197 0.00246 0.00503 0.00623 Eigenvalues --- 0.00738 0.00855 0.00964 0.01149 0.01501 Eigenvalues --- 0.01649 0.01817 0.01871 0.01943 0.02041 Eigenvalues --- 0.02108 0.02119 0.02129 0.02146 0.02178 Eigenvalues --- 0.02192 0.02202 0.02210 0.02215 0.02229 Eigenvalues --- 0.02234 0.02244 0.02256 0.02320 0.02392 Eigenvalues --- 0.02521 0.02862 0.03746 0.04306 0.04577 Eigenvalues --- 0.04982 0.05175 0.05301 0.05482 0.05588 Eigenvalues --- 0.05641 0.05791 0.06145 0.06477 0.06615 Eigenvalues --- 0.07626 0.08093 0.08661 0.09138 0.12424 Eigenvalues --- 0.12773 0.14340 0.15267 0.15577 0.15794 Eigenvalues --- 0.15962 0.15980 0.15989 0.16002 0.16008 Eigenvalues --- 0.16020 0.16043 0.16098 0.16348 0.17673 Eigenvalues --- 0.18582 0.18957 0.19840 0.20608 0.21329 Eigenvalues --- 0.22092 0.22299 0.22482 0.23020 0.23479 Eigenvalues --- 0.23569 0.24265 0.24652 0.24694 0.24888 Eigenvalues --- 0.25061 0.25181 0.25437 0.26285 0.26577 Eigenvalues --- 0.27785 0.29364 0.30237 0.30493 0.31065 Eigenvalues --- 0.32552 0.33333 0.33497 0.34307 0.34424 Eigenvalues --- 0.34525 0.34566 0.34692 0.35112 0.35301 Eigenvalues --- 0.35343 0.35396 0.35477 0.35502 0.35520 Eigenvalues --- 0.35810 0.35983 0.36024 0.36426 0.36826 Eigenvalues --- 0.37809 0.38051 0.38922 0.41561 0.42207 Eigenvalues --- 0.42339 0.43340 0.43730 0.45027 0.45592 Eigenvalues --- 0.45802 0.46669 0.47061 0.47076 0.47977 Eigenvalues --- 0.48284 0.48934 0.49152 0.50049 0.51024 Eigenvalues --- 0.51485 0.52022 0.52958 0.55206 0.57043 Eigenvalues --- 0.62152 0.63323 1.26920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-5.74793042D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.60714 0.39674 -0.07096 0.01767 0.06256 RFO-DIIS coefs: -0.00983 0.00144 -0.00850 0.00259 0.00115 Iteration 1 RMS(Cart)= 0.00042608 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29417 -0.00000 -0.00001 -0.00000 -0.00001 3.29415 R2 3.23667 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57247 -0.00001 -0.00000 0.00000 -0.00000 2.57246 R4 2.54552 0.00001 -0.00000 0.00004 0.00004 2.54555 R5 2.66341 0.00001 -0.00000 0.00003 0.00003 2.66343 R6 1.83969 0.00002 -0.00000 0.00003 0.00003 1.83972 R7 2.56740 0.00001 0.00001 0.00002 0.00002 2.56743 R8 2.55111 -0.00002 -0.00001 -0.00003 -0.00004 2.55107 R9 2.73113 -0.00000 -0.00001 0.00001 0.00001 2.73114 R10 2.50702 -0.00000 -0.00000 0.00001 0.00000 2.50702 R11 2.56886 -0.00000 0.00000 -0.00001 -0.00001 2.56885 R12 2.49893 0.00000 0.00001 0.00001 0.00001 2.49895 R13 2.46976 -0.00000 0.00001 -0.00001 -0.00000 2.46976 R14 2.60577 0.00000 -0.00000 0.00000 -0.00000 2.60576 R15 2.20921 0.00000 -0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 -0.00000 0.00000 0.00000 2.04353 R17 2.04448 0.00001 0.00001 0.00002 0.00003 2.04451 R18 2.93195 -0.00001 0.00004 -0.00003 0.00000 2.93195 R19 2.06384 0.00000 -0.00001 0.00001 0.00000 2.06384 R20 2.06483 0.00000 0.00000 -0.00001 -0.00000 2.06483 R21 2.95547 0.00000 -0.00005 0.00009 0.00004 2.95550 R22 2.87128 -0.00001 0.00002 -0.00006 -0.00004 2.87125 R23 2.88752 0.00000 -0.00000 -0.00001 -0.00001 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 0.00000 2.83488 R25 2.06858 -0.00000 -0.00000 -0.00001 -0.00001 2.06857 R26 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R27 2.06425 -0.00000 -0.00001 0.00001 -0.00000 2.06425 R28 2.06555 0.00000 0.00000 -0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04176 -0.00000 -0.00000 -0.00000 -0.00001 2.04175 R31 2.76610 0.00001 0.00000 0.00002 0.00002 2.76613 R32 2.69119 -0.00000 -0.00002 0.00003 0.00001 2.69120 R33 2.65336 -0.00000 0.00000 -0.00001 -0.00001 2.65335 R34 2.65206 -0.00000 0.00001 -0.00001 -0.00001 2.65205 R35 2.61438 -0.00000 -0.00001 0.00002 0.00001 2.61439 R36 2.05145 -0.00000 -0.00001 -0.00000 -0.00001 2.05144 R37 2.65387 -0.00000 0.00000 -0.00001 -0.00001 2.65386 R38 2.04985 -0.00000 -0.00000 -0.00000 -0.00001 2.04984 R39 2.65132 -0.00000 0.00001 -0.00001 -0.00001 2.65131 R40 2.61716 0.00000 -0.00001 0.00001 0.00001 2.61717 R41 2.05004 -0.00000 0.00000 -0.00001 -0.00001 2.05004 R42 2.04951 0.00000 -0.00000 0.00001 0.00000 2.04951 R43 2.63739 -0.00000 0.00000 -0.00000 0.00000 2.63739 R44 2.63629 -0.00002 -0.00001 -0.00001 -0.00002 2.63627 R45 2.62051 -0.00000 -0.00000 -0.00002 -0.00002 2.62049 R46 2.04569 -0.00000 -0.00000 0.00000 -0.00000 2.04569 R47 2.62050 0.00000 0.00000 -0.00000 0.00000 2.62051 R48 2.62830 0.00000 -0.00001 0.00001 0.00000 2.62830 R49 2.04797 0.00000 0.00000 -0.00000 0.00000 2.04797 R50 2.61730 0.00000 0.00001 0.00000 0.00001 2.61731 R51 2.04848 0.00000 -0.00000 -0.00000 -0.00000 2.04848 A1 1.55960 0.00000 -0.00001 0.00002 0.00001 1.55961 A2 1.85636 -0.00000 0.00007 -0.00008 -0.00002 1.85635 A3 1.91534 0.00001 0.00001 0.00001 0.00002 1.91536 A4 2.12167 0.00000 -0.00002 0.00000 -0.00001 2.12165 A5 2.23990 -0.00001 0.00001 -0.00002 -0.00001 2.23989 A6 1.77432 0.00000 0.00000 -0.00001 -0.00001 1.77432 A7 1.77873 0.00001 0.00000 0.00002 0.00002 1.77875 A8 1.95454 0.00001 -0.00000 0.00002 0.00002 1.95456 A9 2.02374 -0.00001 -0.00000 -0.00001 -0.00002 2.02372 A10 2.11328 0.00000 -0.00000 -0.00002 -0.00002 2.11326 A11 2.14612 0.00001 0.00001 0.00003 0.00003 2.14616 A12 1.93257 -0.00001 -0.00001 -0.00001 -0.00002 1.93255 A13 2.13565 -0.00000 -0.00003 -0.00001 -0.00004 2.13561 A14 2.21483 0.00001 0.00003 0.00003 0.00006 2.21489 A15 1.96991 -0.00001 -0.00001 0.00004 0.00003 1.96994 A16 1.87734 0.00000 0.00000 -0.00002 -0.00001 1.87733 A17 1.88617 0.00000 0.00001 -0.00004 -0.00004 1.88613 A18 1.93200 -0.00001 -0.00001 -0.00002 -0.00003 1.93197 A19 1.90471 0.00000 -0.00004 0.00002 -0.00003 1.90469 A20 1.89164 0.00000 0.00006 0.00002 0.00008 1.89172 A21 1.91762 0.00000 -0.00001 -0.00001 -0.00002 1.91760 A22 1.92604 0.00002 0.00009 0.00004 0.00013 1.92617 A23 1.86422 -0.00000 -0.00001 -0.00001 -0.00002 1.86420 A24 1.90256 -0.00002 -0.00004 -0.00009 -0.00013 1.90243 A25 1.92697 -0.00000 0.00002 0.00000 0.00003 1.92700 A26 1.92638 0.00000 -0.00005 0.00006 0.00001 1.92639 A27 1.93993 0.00001 0.00004 0.00004 0.00008 1.94001 A28 1.92572 -0.00002 -0.00005 -0.00006 -0.00011 1.92561 A29 1.87950 0.00000 -0.00003 0.00010 0.00007 1.87958 A30 1.92369 0.00001 0.00001 0.00002 0.00003 1.92372 A31 1.90514 -0.00001 -0.00001 -0.00006 -0.00007 1.90507 A32 1.88849 0.00000 0.00004 -0.00005 -0.00000 1.88848 A33 1.92485 0.00000 -0.00001 0.00004 0.00004 1.92489 A34 1.93318 -0.00000 0.00001 -0.00006 -0.00005 1.93313 A35 1.93115 0.00000 -0.00000 -0.00000 -0.00001 1.93114 A36 1.89405 0.00000 0.00001 -0.00001 -0.00001 1.89404 A37 1.89039 -0.00000 -0.00002 0.00001 -0.00001 1.89038 A38 1.88904 0.00000 0.00001 0.00003 0.00004 1.88908 A39 1.98708 -0.00000 0.00001 -0.00002 -0.00002 1.98706 A40 2.13950 0.00000 0.00005 -0.00002 0.00003 2.13953 A41 2.15660 -0.00000 -0.00006 0.00004 -0.00002 2.15658 A42 1.93218 0.00000 0.00001 -0.00001 -0.00000 1.93218 A43 2.10246 0.00000 -0.00001 0.00000 -0.00001 2.10245 A44 2.24841 -0.00000 -0.00000 0.00001 0.00001 2.24842 A45 1.99134 -0.00001 -0.00001 -0.00000 -0.00002 1.99133 A46 2.08861 0.00000 -0.00001 0.00000 -0.00001 2.08861 A47 2.20320 0.00001 0.00002 0.00000 0.00002 2.20322 A48 2.11578 0.00000 0.00001 0.00001 0.00002 2.11580 A49 2.09700 -0.00000 0.00000 -0.00004 -0.00003 2.09697 A50 2.07040 0.00000 -0.00001 0.00002 0.00001 2.07042 A51 2.11140 0.00000 0.00001 -0.00002 -0.00001 2.11139 A52 2.09652 0.00000 -0.00001 0.00002 0.00001 2.09653 A53 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A54 2.09264 -0.00000 0.00000 -0.00003 -0.00002 2.09262 A55 2.10075 0.00000 0.00001 -0.00002 -0.00001 2.10075 A56 2.08978 0.00000 -0.00002 0.00005 0.00003 2.08981 A57 2.09634 -0.00001 0.00000 -0.00006 -0.00006 2.09628 A58 2.09860 0.00000 0.00000 0.00000 0.00001 2.09860 A59 2.08825 0.00001 -0.00001 0.00006 0.00005 2.08830 A60 2.09320 -0.00001 0.00001 -0.00005 -0.00004 2.09316 A61 2.08969 0.00000 -0.00002 0.00005 0.00003 2.08973 A62 2.10030 0.00000 0.00001 -0.00000 0.00000 2.10030 A63 2.11047 0.00000 -0.00000 0.00001 0.00001 2.11048 A64 2.08015 -0.00000 -0.00001 0.00000 -0.00001 2.08014 A65 2.09255 -0.00000 0.00001 -0.00001 0.00000 2.09255 A66 2.10523 0.00002 0.00004 0.00002 0.00006 2.10528 A67 2.13556 -0.00003 -0.00004 -0.00001 -0.00006 2.13551 A68 2.04211 0.00001 0.00001 -0.00001 0.00000 2.04211 A69 2.09229 -0.00000 -0.00000 0.00000 0.00000 2.09229 A70 2.08939 0.00000 -0.00002 0.00005 0.00003 2.08942 A71 2.10150 -0.00000 0.00002 -0.00005 -0.00003 2.10147 A72 2.06983 -0.00000 0.00001 -0.00002 -0.00001 2.06982 A73 2.07471 0.00000 0.00000 0.00000 0.00001 2.07471 A74 2.13865 -0.00000 -0.00001 0.00001 0.00001 2.13866 A75 2.06237 -0.00000 0.00001 -0.00002 -0.00001 2.06236 A76 2.10014 0.00000 -0.00001 0.00002 0.00001 2.10015 A77 2.12066 -0.00000 0.00000 -0.00001 -0.00000 2.12066 A78 2.07970 -0.00000 -0.00001 0.00001 -0.00000 2.07969 A79 2.12053 0.00000 0.00001 -0.00001 -0.00001 2.12053 A80 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 A81 2.07751 -0.00002 -0.00003 -0.00001 -0.00004 2.07747 A82 2.05415 0.00002 0.00002 0.00001 0.00004 2.05418 A83 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14050 0.00001 0.00003 0.00014 0.00016 3.14067 A85 3.14229 -0.00000 -0.00002 -0.00001 -0.00003 3.14225 D1 0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 D2 3.13725 -0.00000 0.00000 -0.00004 -0.00004 3.13721 D3 0.00455 0.00000 0.00001 -0.00003 -0.00003 0.00453 D4 -3.12076 0.00000 -0.00001 -0.00004 -0.00005 -3.12081 D5 1.21610 -0.00001 0.00002 -0.00011 -0.00009 1.21601 D6 -0.88232 0.00000 0.00002 -0.00002 0.00000 -0.88232 D7 -2.97671 -0.00001 0.00004 -0.00012 -0.00008 -2.97678 D8 0.01022 0.00001 0.00007 0.00009 0.00016 0.01038 D9 3.04104 0.00000 0.00002 0.00008 0.00010 3.04114 D10 -0.01274 -0.00001 -0.00007 -0.00013 -0.00019 -0.01293 D11 -3.13723 -0.00001 -0.00014 -0.00019 -0.00033 -3.13757 D12 -3.03396 -0.00001 -0.00000 -0.00011 -0.00012 -3.03408 D13 0.12473 -0.00001 -0.00008 -0.00018 -0.00026 0.12447 D14 -1.35369 -0.00000 -0.00016 -0.00002 -0.00018 -1.35387 D15 2.79326 0.00001 -0.00014 -0.00001 -0.00015 2.79310 D16 0.75434 -0.00000 -0.00022 -0.00000 -0.00022 0.75411 D17 1.65487 -0.00001 -0.00023 -0.00003 -0.00026 1.65461 D18 -0.48137 0.00000 -0.00021 -0.00002 -0.00023 -0.48161 D19 -2.52029 -0.00001 -0.00028 -0.00002 -0.00030 -2.52059 D20 -0.00490 -0.00001 -0.00006 -0.00003 -0.00009 -0.00499 D21 3.12667 -0.00000 -0.00001 -0.00007 -0.00008 3.12659 D22 -0.00232 0.00000 0.00002 -0.00004 -0.00002 -0.00234 D23 -3.13369 -0.00000 -0.00003 0.00000 -0.00003 -3.13372 D24 0.00889 0.00001 0.00003 0.00010 0.00013 0.00902 D25 3.13242 0.00001 0.00011 0.00017 0.00027 3.13270 D26 -0.00460 0.00000 0.00000 0.00006 0.00006 -0.00454 D27 3.14139 0.00000 -0.00001 0.00009 0.00008 3.14147 D28 0.00830 -0.00000 0.00000 -0.00009 -0.00008 0.00822 D29 -3.14096 -0.00000 0.00005 -0.00006 -0.00000 -3.14096 D30 1.21873 -0.00000 0.00012 -0.00001 0.00011 1.21885 D31 -2.95186 0.00001 0.00020 -0.00002 0.00019 -2.95167 D32 -0.83299 0.00000 0.00012 0.00000 0.00013 -0.83286 D33 -2.95914 -0.00001 0.00011 -0.00001 0.00010 -2.95904 D34 -0.84654 0.00000 0.00019 -0.00002 0.00017 -0.84638 D35 1.27232 -0.00000 0.00011 -0.00000 0.00011 1.27243 D36 -0.87868 -0.00001 0.00015 0.00001 0.00016 -0.87852 D37 1.23391 0.00001 0.00023 -0.00000 0.00023 1.23414 D38 -2.93040 -0.00000 0.00015 0.00002 0.00017 -2.93023 D39 -0.99105 -0.00001 -0.00002 -0.00005 -0.00007 -0.99112 D40 1.14850 -0.00000 -0.00001 -0.00004 -0.00005 1.14845 D41 -3.07702 -0.00000 -0.00001 -0.00007 -0.00008 -3.07710 D42 -3.09850 -0.00001 -0.00004 -0.00001 -0.00005 -3.09854 D43 -0.95894 -0.00000 -0.00003 0.00000 -0.00003 -0.95897 D44 1.09873 -0.00000 -0.00003 -0.00003 -0.00006 1.09867 D45 1.06546 0.00000 -0.00000 0.00000 -0.00000 1.06546 D46 -3.07816 0.00001 -0.00000 0.00002 0.00001 -3.07815 D47 -1.02050 0.00000 0.00000 -0.00001 -0.00001 -1.02051 D48 0.01549 0.00001 0.00020 0.00001 0.00021 0.01570 D49 -3.09962 0.00001 0.00009 0.00000 0.00009 -3.09953 D50 2.09984 0.00001 0.00019 0.00000 0.00020 2.10003 D51 -1.01528 0.00001 0.00008 -0.00001 0.00007 -1.01520 D52 -2.07867 -0.00001 0.00012 -0.00007 0.00005 -2.07862 D53 1.08940 -0.00001 0.00001 -0.00008 -0.00007 1.08933 D54 1.02073 -0.00001 0.00012 -0.00004 0.00008 1.02081 D55 3.11780 -0.00001 0.00014 -0.00007 0.00007 3.11786 D56 -1.07047 -0.00000 0.00016 -0.00007 0.00008 -1.07039 D57 -1.12001 0.00000 0.00016 -0.00001 0.00015 -1.11986 D58 0.97706 0.00000 0.00017 -0.00004 0.00013 0.97720 D59 3.07198 0.00000 0.00019 -0.00004 0.00015 3.07213 D60 3.09133 0.00000 0.00011 0.00007 0.00018 3.09151 D61 -1.09478 0.00000 0.00012 0.00004 0.00016 -1.09462 D62 1.00014 0.00000 0.00014 0.00004 0.00018 1.00032 D63 2.27997 -0.00000 -0.00039 0.00005 -0.00033 2.27964 D64 -0.86640 -0.00001 -0.00038 0.00002 -0.00035 -0.86675 D65 -1.85416 0.00000 -0.00037 0.00008 -0.00029 -1.85445 D66 1.28266 0.00000 -0.00036 0.00005 -0.00031 1.28235 D67 0.22784 -0.00000 -0.00035 -0.00001 -0.00036 0.22749 D68 -2.91853 -0.00000 -0.00034 -0.00004 -0.00037 -2.91890 D69 -0.00818 0.00000 -0.00001 0.00007 0.00007 -0.00811 D70 -3.14151 -0.00000 -0.00006 0.00004 -0.00002 -3.14153 D71 3.11540 0.00000 0.00001 0.00008 0.00010 3.11549 D72 -0.01793 -0.00000 -0.00004 0.00005 0.00001 -0.01793 D73 3.00457 -0.00000 0.00011 0.00002 0.00013 3.00470 D74 -0.13777 0.00000 0.00017 0.00002 0.00019 -0.13759 D75 -0.14570 0.00000 0.00017 0.00006 0.00022 -0.14548 D76 2.99514 0.00000 0.00022 0.00006 0.00028 2.99542 D77 3.13631 0.00000 0.00004 -0.00002 0.00002 3.13633 D78 -0.01684 0.00000 0.00003 -0.00002 0.00001 -0.01683 D79 -0.00454 -0.00000 -0.00002 -0.00002 -0.00004 -0.00458 D80 3.12550 -0.00000 -0.00002 -0.00002 -0.00004 3.12545 D81 -3.13773 -0.00000 -0.00005 0.00002 -0.00004 -3.13777 D82 -0.00230 -0.00000 -0.00001 0.00000 -0.00000 -0.00231 D83 0.00312 0.00000 0.00000 0.00002 0.00002 0.00315 D84 3.13855 0.00000 0.00005 0.00000 0.00005 3.13861 D85 0.00280 0.00000 0.00002 0.00001 0.00003 0.00282 D86 3.13905 0.00000 -0.00000 0.00003 0.00002 3.13908 D87 -3.12738 0.00000 0.00002 0.00001 0.00003 -3.12734 D88 0.00888 0.00000 0.00000 0.00003 0.00003 0.00891 D89 3.14042 0.00000 0.00001 0.00003 0.00003 3.14045 D90 0.00042 -0.00000 -0.00000 0.00000 0.00000 0.00042 D91 0.00413 0.00000 0.00003 0.00001 0.00003 0.00417 D92 -3.13587 0.00000 0.00002 -0.00002 0.00000 -3.13587 D93 3.14138 -0.00000 -0.00002 -0.00003 -0.00005 3.14133 D94 0.00163 -0.00000 -0.00004 -0.00002 -0.00005 0.00158 D95 -0.00181 -0.00000 -0.00002 -0.00000 -0.00002 -0.00183 D96 -3.14156 -0.00000 -0.00003 0.00001 -0.00002 -3.14158 D97 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 D98 -3.13538 -0.00000 -0.00003 0.00001 -0.00003 -3.13541 D99 3.13974 0.00000 0.00003 -0.00002 0.00001 3.13975 D100 0.00436 -0.00000 -0.00002 -0.00000 -0.00002 0.00433 D101 -3.12282 0.00000 -0.00009 0.00001 -0.00008 -3.12290 D102 0.01394 -0.00000 -0.00009 -0.00003 -0.00012 0.01381 D103 -0.00633 -0.00000 0.00002 0.00002 0.00004 -0.00629 D104 3.13043 -0.00000 0.00001 -0.00002 -0.00001 3.13042 D105 0.00785 0.00000 0.00015 -0.00009 0.00006 0.00790 D106 3.12240 0.00000 0.00011 -0.00002 0.00009 3.12249 D107 -3.10817 0.00000 0.00004 -0.00011 -0.00006 -3.10823 D108 0.00638 0.00000 -0.00000 -0.00003 -0.00003 0.00635 D109 -3.14077 0.00000 -0.00001 0.00004 0.00003 -3.14075 D110 0.00126 -0.00000 -0.00003 0.00000 -0.00002 0.00124 D111 0.00569 0.00000 -0.00001 0.00008 0.00008 0.00576 D112 -3.13547 0.00000 -0.00002 0.00005 0.00002 -3.13544 D113 -3.13699 -0.00000 0.00000 -0.00006 -0.00005 -3.13705 D114 -0.00086 -0.00000 -0.00002 -0.00003 -0.00005 -0.00091 D115 0.00416 0.00000 0.00002 -0.00002 0.00000 0.00416 D116 3.14029 -0.00000 -0.00000 0.00000 -0.00000 3.14029 D117 -0.00419 0.00000 -0.00000 0.00001 0.00001 -0.00418 D118 3.13156 -0.00000 -0.00002 0.00003 0.00001 3.13157 D119 -3.14026 0.00000 0.00002 -0.00001 0.00001 -3.14025 D120 -0.00451 -0.00000 0.00000 0.00001 0.00001 -0.00450 D121 3.11380 -0.00000 -0.00005 0.00009 0.00004 3.11383 D122 -0.00109 -0.00000 -0.00001 0.00001 0.00001 -0.00109 D123 -0.02208 -0.00000 -0.00003 0.00007 0.00004 -0.02204 D124 -3.13697 0.00000 0.00001 -0.00001 0.00001 -3.13696 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002022 0.000006 NO RMS Displacement 0.000426 0.000004 NO Predicted change in Energy=-2.864109D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890310 8.119043 6.732509 2 9 0 -1.803586 10.940581 2.996106 3 9 0 2.389809 9.349715 -0.061278 4 8 0 1.184789 8.320816 4.460810 5 7 0 1.092985 11.284576 4.951458 6 7 0 2.380435 11.052052 5.317875 7 7 0 2.219996 12.969657 4.099951 8 7 0 -0.463640 7.307021 6.529764 9 7 0 3.539775 3.963929 12.103356 10 6 0 3.003765 12.093943 4.783136 11 6 0 1.023873 12.419503 4.223737 12 6 0 0.045953 10.324084 5.215928 13 6 0 0.056737 9.131719 4.223272 14 6 0 -1.257216 8.303725 4.407680 15 6 0 -1.270299 7.079328 3.493632 16 6 0 -1.411878 7.883591 5.839473 17 6 0 -2.157616 7.392606 8.099639 18 6 0 -0.862693 7.023908 7.818949 19 6 0 2.790132 4.486574 11.374255 20 6 0 0.071702 6.376191 8.740901 21 6 0 -0.238699 6.219773 10.101290 22 6 0 0.645736 5.601228 10.966841 23 6 0 1.875773 5.122755 10.486933 24 6 0 2.198821 5.276701 9.130326 25 6 0 1.304659 5.896098 8.273063 26 6 0 0.169493 9.633543 2.793576 27 6 0 1.243629 9.251354 1.988592 28 6 0 1.342985 9.736254 0.693234 29 6 0 0.407624 10.602270 0.147262 30 6 0 -0.664326 10.996167 0.941114 31 6 0 -0.760790 10.509928 2.234383 32 1 0 4.070265 12.227673 4.901861 33 1 0 0.090419 12.798746 3.829581 34 1 0 1.032262 7.882710 5.316718 35 1 0 -2.099118 8.953840 4.149245 36 1 0 -2.714884 7.264303 9.016351 37 1 0 -1.179178 6.595490 10.492199 38 1 0 0.396813 5.487722 12.016504 39 1 0 3.148622 4.907578 8.758188 40 1 0 1.552505 6.009658 7.223330 41 1 0 1.997070 8.580920 2.381936 42 1 0 0.521145 10.960301 -0.869312 43 1 0 -1.421668 11.678380 0.572207 44 1 0 -0.907372 10.855047 5.170998 45 1 0 0.182083 9.945513 6.231830 46 1 0 -0.407708 6.442069 3.701689 47 1 0 -2.179426 6.492937 3.644861 48 1 0 -1.228805 7.381490 2.444004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806532 0.000000 3 F 8.691936 5.427985 0.000000 4 O 4.669878 4.235435 4.791658 0.000000 5 N 5.390675 3.511675 5.527474 3.005501 0.000000 6 N 6.195522 4.786342 5.642103 3.102222 1.358623 7 N 7.521572 4.639487 5.518029 4.776359 2.198799 8 N 2.566946 5.242608 7.467034 2.832961 4.553577 9 N 9.351844 12.655717 13.353181 9.106972 10.522751 10 C 7.371567 5.256838 5.601436 4.201078 2.081943 11 C 6.333145 3.418891 5.445249 4.108690 1.349968 12 C 3.972892 2.954399 5.855934 2.424920 1.445256 13 C 4.000858 2.870317 4.883454 1.409429 2.497771 14 C 2.847092 3.040406 5.862292 2.442643 3.834659 15 C 3.767727 3.929529 5.584660 2.916193 5.039293 16 C 1.743191 4.193251 7.170858 2.972298 4.316202 17 C 1.712775 6.225713 9.545151 5.027357 5.968658 18 C 2.547726 6.283742 8.836636 4.141407 5.495496 19 C 8.185845 11.530387 12.433094 8.066862 9.505022 20 C 3.980539 7.573178 9.575689 4.831119 6.284515 21 C 4.689026 8.672862 10.953693 6.185121 7.344820 22 C 6.064040 9.901539 11.777621 7.072141 8.287660 23 C 6.766756 10.173360 11.375244 6.857056 8.319992 24 C 6.302991 9.258912 10.055422 5.665622 7.401376 25 C 4.991249 7.934373 9.086598 4.519613 6.333526 26 C 5.212609 2.375375 3.627748 2.352391 2.869704 27 C 6.393459 3.626857 2.350611 2.642200 3.596562 28 C 7.550430 4.080996 1.347049 4.027793 4.537871 29 C 7.772275 3.622129 2.354027 4.941226 4.900568 30 C 6.839086 2.350319 3.611556 4.792180 4.387959 31 C 5.521260 1.361289 4.067239 3.678922 3.379210 32 H 8.287443 6.307982 5.978238 4.876888 3.123473 33 H 6.261897 2.781135 5.685226 4.652736 2.134586 34 H 4.176947 4.772614 5.737410 0.973540 3.421957 35 H 2.827742 2.316075 6.167308 3.358845 4.033038 36 H 2.444850 7.112582 10.621214 6.089057 6.869193 37 H 4.402779 8.686835 11.476032 6.703935 7.605923 38 H 6.756452 10.767683 12.835882 8.107765 9.165318 39 H 7.133414 9.701704 9.904108 5.828747 7.706032 40 H 4.942572 7.310729 8.057454 3.620522 5.761711 41 H 6.559520 4.515550 2.591252 2.247036 3.837913 42 H 8.803320 4.510678 2.595922 5.984772 5.857774 43 H 7.264648 2.562323 4.511246 5.760910 5.065215 44 H 3.722375 2.353863 6.365072 3.362117 2.057698 45 H 3.609193 3.924659 6.695689 2.604146 2.064506 46 H 4.261622 4.762660 5.517285 2.577208 5.221482 47 H 3.561341 4.510396 6.540226 3.914697 5.947745 48 H 4.657882 3.647235 4.821277 3.282572 5.187689 6 7 8 9 10 6 N 0.000000 7 N 2.277343 0.000000 8 N 4.856201 6.720963 0.000000 9 N 9.880704 12.120209 7.633383 0.000000 10 C 1.326658 1.359379 6.163459 10.953084 0.000000 11 C 2.215248 1.322385 5.802407 11.828563 2.083000 12 C 2.447476 3.601517 3.329943 10.004751 3.473954 13 C 3.207087 4.407343 2.986673 10.046558 4.215827 14 C 4.649114 5.827231 2.475161 10.053277 5.715127 15 C 5.695459 6.873555 3.149704 10.342624 6.713926 16 C 4.969190 6.487258 1.306939 8.894878 6.191996 17 C 6.459386 8.140301 2.311144 7.761820 7.729270 18 C 5.744493 7.660670 1.378911 6.863042 7.061934 19 C 8.941649 11.189426 6.481594 1.169064 10.067797 20 C 6.237870 8.344302 2.458082 5.399319 7.546759 21 C 7.286415 9.360673 3.740122 4.834663 8.561671 22 C 8.039371 10.194422 4.881404 3.513955 9.271130 23 C 7.882284 10.123532 5.089505 2.593185 9.077617 24 C 6.922603 9.191665 4.239555 3.515741 8.125317 25 C 6.039395 8.263652 2.855991 4.837372 7.312991 26 C 3.643146 4.128054 4.446645 11.409440 4.247942 27 C 3.952084 4.385990 5.226608 11.642062 4.357507 28 C 4.918835 4.778050 6.574963 12.974456 5.004417 29 C 5.552435 4.951057 7.235613 14.029474 5.518729 30 C 5.331954 4.710863 6.699483 13.846389 5.424126 31 C 4.434988 4.291351 5.366302 12.599269 4.814262 32 H 2.100161 2.148743 6.886158 10.974170 1.081388 33 H 3.241933 2.153464 6.144673 12.586000 3.145409 34 H 3.444169 5.363605 2.010129 8.228179 4.680386 35 H 5.082774 5.897793 3.324706 10.952818 6.025071 36 H 7.347655 9.004171 3.354555 7.716400 8.599330 37 H 7.701001 9.645996 4.088908 5.638214 8.962332 38 H 8.931302 11.044237 5.844190 3.493952 10.137059 39 H 7.083814 9.357277 4.875617 3.497660 8.213760 40 H 5.453619 7.657848 2.495802 5.652336 6.714106 41 H 3.856579 4.718293 4.988225 10.872100 4.372703 42 H 6.461165 5.622915 8.310389 15.044981 6.276839 43 H 6.113072 5.232026 7.451112 14.734181 6.122833 44 H 3.296977 3.924175 3.825131 10.738818 4.120957 45 H 2.625356 4.224150 2.732648 9.029301 3.830973 46 H 5.624744 7.047897 2.957917 9.607903 6.689646 47 H 6.661594 7.842826 3.453885 10.519092 7.715724 48 H 5.895658 6.772297 4.157458 11.301423 6.752289 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427080 1.551521 0.000000 14 C 4.709228 2.536408 1.563986 0.000000 15 C 5.857794 3.902213 2.550628 1.528006 0.000000 16 C 5.396108 2.910341 2.515304 1.500155 2.483919 17 C 7.100295 4.665305 4.791042 3.907866 4.701146 18 C 6.752565 4.300294 4.268151 3.664743 4.344834 19 C 10.825014 8.918074 8.954628 8.915427 9.236541 20 C 7.604802 5.292632 5.291703 4.925263 5.461612 21 C 8.635762 6.386953 6.566415 6.147962 6.742713 22 C 9.596943 7.465796 7.634593 7.344883 7.855242 23 C 9.653802 7.627946 7.655986 7.542646 7.914051 24 C 8.744984 6.740433 6.597641 6.588661 6.859780 25 C 7.683144 5.526073 5.331731 5.225042 5.556384 26 C 3.246059 2.521883 1.519399 2.531649 3.014481 27 C 3.883470 3.605672 2.533144 3.606135 3.647283 28 C 4.445909 4.741581 3.805400 4.755028 4.661624 29 C 4.505524 5.089162 4.347356 5.119195 5.140499 30 C 3.956200 4.385228 3.843002 4.429203 4.714253 31 C 3.284666 3.094346 2.554112 3.136397 3.689759 32 H 3.126844 4.462888 5.114081 6.635031 7.550509 33 H 1.081906 2.836879 3.688254 4.728163 5.888646 34 H 4.666601 2.635009 1.925433 2.499062 3.044807 35 H 4.665774 2.759840 2.164447 1.094640 2.151874 36 H 7.970165 5.606041 5.843177 4.944193 5.711520 37 H 8.835507 6.575896 6.874546 6.320248 7.015864 38 H 10.448446 8.352326 8.609810 8.280090 8.829033 39 H 9.028002 7.177235 6.925935 7.062021 7.208253 40 H 7.096698 4.991356 4.580931 4.591858 4.798235 41 H 4.367387 3.857070 2.731079 3.843287 3.763821 42 H 5.321762 6.136833 5.430819 6.169814 6.107904 43 H 4.456861 5.054916 4.690570 5.111379 5.450588 44 H 2.659799 1.092139 2.190331 2.685943 4.147448 45 H 3.295705 1.092660 2.170778 2.845097 4.221630 46 H 6.168605 4.191512 2.778844 2.164683 1.092451 47 H 6.761686 4.700878 3.506872 2.170557 1.092354 48 H 5.798585 4.238801 2.807440 2.169643 1.093043 16 17 18 19 20 16 C 0.000000 17 C 2.430132 0.000000 18 C 2.226878 1.375336 0.000000 19 C 7.735013 6.606689 5.693979 0.000000 20 C 3.590480 2.532622 1.463772 4.230256 0.000000 21 C 4.723106 3.010712 2.499017 3.714597 1.404092 22 C 5.977697 4.391886 3.769430 2.450893 2.425880 23 C 6.326906 5.207650 4.269861 1.424121 2.806136 24 C 5.537394 4.951557 3.761025 2.451360 2.425936 25 C 4.153561 3.775839 2.485074 3.716286 1.403405 26 C 3.852344 6.212209 5.755865 10.343456 6.781635 27 C 4.873579 7.236594 6.587198 10.638866 7.431934 28 C 6.124165 8.520664 7.937106 11.989061 8.813122 29 C 6.565292 8.951128 8.559975 13.004747 9.582443 30 C 5.851571 8.152303 7.944987 12.773352 9.095196 31 C 4.507575 6.787491 6.584079 11.507697 7.753425 32 H 7.057198 8.508240 7.740972 10.171295 8.060184 33 H 5.518633 7.246613 7.083236 11.545681 8.085210 34 H 2.499418 4.261475 3.254160 7.163631 3.862293 35 H 2.115326 4.248116 4.326675 9.801123 5.695616 36 H 3.489111 1.080449 2.218596 6.601567 2.937631 37 H 4.833344 2.705010 2.725797 4.580499 2.163293 38 H 6.867843 5.049309 4.643888 2.672594 3.409494 39 H 6.178488 5.896203 4.631595 2.673868 3.409481 40 H 3.770179 4.055300 2.686382 4.591480 2.151777 41 H 4.905279 7.166982 6.337480 9.912337 7.000308 42 H 7.629581 10.017299 9.638261 14.034328 10.657028 43 H 6.491888 8.693199 8.630865 13.643518 9.852458 44 H 3.087221 4.704099 4.657389 9.628571 5.810589 45 H 2.635560 3.934493 3.485152 7.940181 4.364365 46 H 2.767031 4.827800 4.182987 8.539228 5.062394 47 H 2.709128 4.544769 4.408938 9.405612 5.572328 48 H 3.437271 5.731407 5.399254 10.211845 6.507908 21 22 23 24 25 21 C 0.000000 22 C 1.383474 0.000000 23 C 2.413122 1.404365 0.000000 24 C 2.788128 2.426969 1.403012 0.000000 25 C 2.414360 2.788829 2.413597 1.384947 0.000000 26 C 8.076084 9.126260 9.079996 7.953279 6.729181 27 C 8.786561 9.710296 9.469252 8.228889 7.124327 28 C 10.167541 11.096468 10.839039 9.581471 8.497180 29 C 10.895260 11.921846 11.793614 10.595542 9.432994 30 C 10.339436 11.460229 11.492247 10.391011 9.145769 31 C 8.975870 10.115803 10.201846 9.148770 7.875225 32 H 9.038590 9.613592 9.299929 8.348546 7.687810 33 H 9.095359 10.151508 10.316426 9.440573 8.298522 34 H 5.222340 6.105609 5.921148 4.764006 3.572227 35 H 6.809048 8.077986 8.404955 7.536896 6.159656 36 H 2.898211 4.226582 5.274748 5.301702 4.310590 37 H 1.085575 2.131701 3.391415 3.873600 3.403405 38 H 2.146583 1.084730 2.158729 3.409074 3.873540 39 H 3.872948 3.409361 2.157546 1.084832 2.147723 40 H 3.396353 3.873361 3.397382 2.142798 1.084556 41 H 8.376283 9.187234 8.812752 7.516604 6.510997 42 H 11.975144 12.993448 12.840414 11.623711 10.480604 43 H 11.045327 12.216970 12.334955 11.284097 10.008538 44 H 6.800050 7.975372 8.298447 7.512833 6.253564 45 H 5.388035 6.442679 6.650826 5.853744 4.671678 46 H 6.405691 7.389126 7.279725 6.133692 4.912000 47 H 6.747335 7.898613 8.070687 7.123104 5.823687 48 H 7.807941 8.906290 8.912295 7.802927 6.527079 26 27 28 29 30 26 C 0.000000 27 C 1.395649 0.000000 28 C 2.408126 1.386706 0.000000 29 C 2.828094 2.431949 1.386712 0.000000 30 C 2.446143 2.789601 2.382881 1.390838 0.000000 31 C 1.395053 2.379520 2.720217 2.393699 1.385020 32 H 5.137158 5.033437 5.599800 6.217965 6.294480 33 H 3.331376 4.159702 4.558996 4.299372 3.487431 34 H 3.189989 3.604758 4.990869 5.874474 5.631868 35 H 2.728815 3.991352 4.940066 5.001694 4.064705 36 H 7.256435 8.307080 9.583899 9.977615 9.129132 37 H 8.385552 9.232277 10.594594 11.206692 10.528735 38 H 10.114441 10.744349 12.131023 12.924304 12.415042 39 H 8.172303 8.265882 9.571829 10.681322 10.616786 40 H 5.887952 6.164939 7.521540 8.513141 8.321409 41 H 2.148837 1.082532 2.148101 3.406753 3.872005 42 H 3.911610 3.407359 2.148316 1.083741 2.164317 43 H 3.412863 3.873036 3.380800 2.164462 1.084008 44 H 2.881639 4.162492 5.134800 5.199138 4.239211 45 H 3.452401 4.428748 5.662820 6.124065 5.460033 46 H 3.367988 3.681535 4.792430 5.532269 5.331645 47 H 4.013167 4.697807 5.624818 5.984366 5.466704 48 H 2.673796 3.133164 3.901822 4.280928 3.955149 31 32 33 34 35 31 C 0.000000 32 H 5.779721 0.000000 33 H 2.916830 4.161139 0.000000 34 H 4.429232 5.317920 5.221690 0.000000 35 H 2.806996 7.024649 4.436165 3.509395 0.000000 36 H 7.768375 9.359610 8.087173 5.301963 5.188683 37 H 9.148191 9.514726 9.191449 5.773475 6.829435 38 H 11.056785 10.466104 10.980467 7.143312 8.951951 39 H 9.446155 8.324931 9.793584 5.017381 8.071764 40 H 7.105867 7.098735 7.729614 2.722893 5.608258 41 H 3.368774 4.893564 4.849851 3.167222 4.476741 42 H 3.388084 6.892671 5.064089 6.928186 6.006461 43 H 2.136556 7.014910 3.761930 6.552806 4.547225 44 H 2.960456 5.170435 2.563777 3.552210 2.465528 45 H 4.145739 4.700535 3.730970 2.411512 3.244142 46 H 4.338794 7.413897 6.377447 2.599477 3.061073 47 H 4.487559 8.574723 6.704442 3.878339 2.513343 48 H 3.170190 7.589908 5.745158 3.690004 2.477413 36 37 38 39 40 36 H 0.000000 37 H 2.232450 0.000000 38 H 4.673309 2.456502 0.000000 39 H 6.324674 4.958396 4.304143 0.000000 40 H 4.795796 4.300092 4.958081 2.473451 0.000000 41 H 8.243267 8.933468 10.244687 7.448228 5.499829 42 H 11.038958 12.289288 14.000315 11.671668 9.542715 43 H 9.615615 11.149028 13.137849 11.564670 9.231335 44 H 5.563028 6.821502 8.796024 8.043096 5.808688 45 H 4.830617 5.588061 7.306194 6.368958 4.283933 46 H 5.851902 6.835914 8.407983 6.369484 4.053562 47 H 5.452947 6.920770 8.816569 7.552985 5.192910 48 H 6.739281 8.086638 9.892510 8.071619 5.697330 41 42 43 44 45 41 H 0.000000 42 H 4.290736 0.000000 43 H 4.955517 2.523516 0.000000 44 H 4.624533 6.207824 4.700134 0.000000 45 H 4.469674 7.181293 6.132388 1.771871 0.000000 46 H 3.478418 6.493939 6.183909 4.677917 4.361604 47 H 4.837124 6.901316 6.074884 4.793247 4.918274 48 H 3.442202 5.181532 4.690851 4.427801 4.786696 46 47 48 46 H 0.000000 47 H 1.773359 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420588 0.0696802 0.0645517 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5786824481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000589 0.000154 -0.000100 Rot= 1.000000 -0.000004 -0.000007 0.000015 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3589 3342. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1777. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2780 2665. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506239 A.U. after 6 cycles NFock= 6 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 -0.000000410 0.000003611 0.000000831 2 9 0.000001555 0.000000742 -0.000000451 3 9 -0.000004743 0.000002532 0.000001313 4 8 -0.000005295 0.000002277 -0.000004885 5 7 -0.000000866 -0.000002862 -0.000004116 6 7 -0.000003300 -0.000002499 -0.000004527 7 7 -0.000002191 -0.000004361 -0.000004780 8 7 -0.000002671 0.000000087 -0.000001927 9 7 0.000004456 -0.000002053 0.000001120 10 6 -0.000001249 0.000005071 0.000003653 11 6 0.000003564 0.000003025 0.000007442 12 6 -0.000000132 0.000003341 0.000004321 13 6 -0.000004554 -0.000002931 0.000002606 14 6 0.000005848 -0.000000704 0.000000056 15 6 -0.000003158 -0.000000058 -0.000000091 16 6 0.000002379 -0.000002555 0.000003813 17 6 0.000001646 -0.000002077 -0.000000740 18 6 0.000001714 0.000001087 0.000004626 19 6 0.000002193 0.000002715 -0.000009047 20 6 0.000001575 0.000001520 -0.000002553 21 6 0.000004125 -0.000001451 0.000001992 22 6 0.000000349 0.000001748 -0.000005543 23 6 0.000005549 -0.000003903 0.000005514 24 6 -0.000001096 0.000001506 -0.000000667 25 6 0.000003194 -0.000002291 -0.000000715 26 6 0.000005236 -0.000001921 -0.000002375 27 6 -0.000002586 -0.000000564 0.000001966 28 6 -0.000003484 0.000000688 -0.000004747 29 6 -0.000001114 -0.000000406 0.000001021 30 6 -0.000001516 -0.000000291 0.000000500 31 6 -0.000008482 0.000001670 0.000001237 32 1 -0.000000424 0.000000762 -0.000002552 33 1 -0.000000587 -0.000000172 -0.000001143 34 1 0.000001116 -0.000000441 0.000001357 35 1 0.000000861 0.000000595 0.000000586 36 1 0.000002059 -0.000001782 0.000001133 37 1 0.000002368 -0.000001203 0.000000036 38 1 0.000003980 -0.000000897 0.000000237 39 1 0.000002696 -0.000000519 -0.000001585 40 1 0.000001134 -0.000000441 0.000000297 41 1 -0.000002324 0.000000743 0.000001341 42 1 -0.000003440 0.000001200 0.000000480 43 1 -0.000002972 0.000001013 0.000001336 44 1 0.000001205 -0.000001036 -0.000000542 45 1 -0.000001796 0.000000429 0.000003068 46 1 0.000000744 0.000001139 0.000001212 47 1 0.000000161 -0.000000292 -0.000000012 48 1 -0.000001316 0.000000211 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009047 RMS 0.000002731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007770 RMS 0.000001460 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 DE= -2.55D-08 DEPred=-2.86D-08 R= 8.92D-01 Trust test= 8.92D-01 RLast= 1.53D-03 DXMaxT set to 9.88D-02 ITU= 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00109 0.00239 0.00268 0.00511 0.00623 Eigenvalues --- 0.00736 0.00834 0.00977 0.01142 0.01493 Eigenvalues --- 0.01678 0.01817 0.01870 0.01962 0.02042 Eigenvalues --- 0.02094 0.02119 0.02129 0.02144 0.02176 Eigenvalues --- 0.02191 0.02206 0.02211 0.02217 0.02230 Eigenvalues --- 0.02235 0.02246 0.02260 0.02328 0.02385 Eigenvalues --- 0.02532 0.02870 0.03833 0.04304 0.04565 Eigenvalues --- 0.05010 0.05236 0.05300 0.05499 0.05608 Eigenvalues --- 0.05693 0.05838 0.06172 0.06608 0.06815 Eigenvalues --- 0.07654 0.08261 0.08655 0.09198 0.12369 Eigenvalues --- 0.13068 0.14822 0.15238 0.15658 0.15889 Eigenvalues --- 0.15955 0.15978 0.15987 0.16003 0.16013 Eigenvalues --- 0.16016 0.16047 0.16117 0.16347 0.17712 Eigenvalues --- 0.18764 0.19101 0.20311 0.20586 0.21409 Eigenvalues --- 0.22081 0.22336 0.22773 0.23178 0.23541 Eigenvalues --- 0.23651 0.24607 0.24658 0.24759 0.24926 Eigenvalues --- 0.25066 0.25200 0.25445 0.26547 0.26605 Eigenvalues --- 0.27833 0.29361 0.30279 0.30428 0.31043 Eigenvalues --- 0.32505 0.33322 0.33536 0.34334 0.34428 Eigenvalues --- 0.34522 0.34573 0.34681 0.35139 0.35312 Eigenvalues --- 0.35364 0.35396 0.35483 0.35505 0.35518 Eigenvalues --- 0.35807 0.35990 0.36064 0.36421 0.36896 Eigenvalues --- 0.37802 0.38031 0.38982 0.41573 0.42180 Eigenvalues --- 0.42342 0.43325 0.43742 0.45051 0.45633 Eigenvalues --- 0.45793 0.46664 0.47034 0.47161 0.48004 Eigenvalues --- 0.48308 0.49001 0.49169 0.50168 0.51032 Eigenvalues --- 0.51571 0.51972 0.52977 0.55303 0.57014 Eigenvalues --- 0.62142 0.63247 1.26949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.32838396D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45780 0.22884 0.26410 0.04925 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018759 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 -0.00001 0.00001 -0.00000 3.29415 R2 3.23668 0.00000 -0.00000 0.00000 0.00000 3.23668 R3 2.57246 -0.00000 -0.00000 -0.00000 -0.00000 2.57246 R4 2.54555 -0.00000 -0.00001 0.00000 -0.00001 2.54554 R5 2.66343 -0.00000 -0.00001 -0.00000 -0.00002 2.66342 R6 1.83972 0.00000 -0.00001 -0.00000 -0.00001 1.83972 R7 2.56743 -0.00000 -0.00001 -0.00000 -0.00001 2.56742 R8 2.55107 -0.00000 0.00001 -0.00001 0.00000 2.55107 R9 2.73114 -0.00000 -0.00000 0.00000 -0.00000 2.73113 R10 2.50702 0.00000 -0.00000 0.00001 0.00000 2.50702 R11 2.56885 -0.00000 0.00001 -0.00001 -0.00000 2.56885 R12 2.49895 -0.00000 -0.00001 0.00000 -0.00001 2.49894 R13 2.46976 -0.00000 0.00001 -0.00001 -0.00000 2.46975 R14 2.60576 0.00000 -0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 -0.00000 0.00000 -0.00000 2.04353 R17 2.04451 0.00000 -0.00001 0.00001 0.00000 2.04451 R18 2.93195 0.00000 0.00003 -0.00003 -0.00000 2.93195 R19 2.06384 -0.00000 -0.00001 0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00001 0.00001 2.06483 R21 2.95550 -0.00001 -0.00004 0.00003 -0.00001 2.95550 R22 2.87125 0.00000 0.00001 -0.00001 0.00000 2.87125 R23 2.88751 0.00000 -0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06443 0.00000 0.00000 -0.00000 -0.00000 2.06443 R27 2.06425 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 -0.00000 0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 0.00000 2.04175 R31 2.76613 0.00000 -0.00000 0.00000 -0.00000 2.76613 R32 2.69120 -0.00000 -0.00001 0.00000 -0.00001 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 0.00000 0.00001 -0.00000 0.00000 2.65205 R35 2.61439 -0.00000 -0.00000 -0.00000 -0.00001 2.61438 R36 2.05144 -0.00000 -0.00000 0.00000 0.00000 2.05144 R37 2.65386 0.00000 0.00000 -0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00001 -0.00000 2.65131 R40 2.61717 -0.00000 -0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 -0.00000 0.00000 -0.00000 2.04951 R43 2.63739 -0.00000 -0.00001 0.00000 -0.00000 2.63739 R44 2.63627 0.00000 0.00001 -0.00000 0.00000 2.63627 R45 2.62049 0.00000 0.00001 -0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62051 -0.00000 0.00000 0.00000 0.00000 2.62051 R48 2.62830 -0.00000 -0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 -0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 -0.00000 -0.00001 0.00001 -0.00000 1.55961 A2 1.85635 0.00000 0.00003 -0.00002 0.00002 1.85636 A3 1.91536 -0.00000 -0.00000 0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 0.00001 0.00001 2.12166 A5 2.23989 0.00000 -0.00000 0.00001 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 -0.00000 -0.00001 0.00000 -0.00000 1.77875 A8 1.95456 0.00000 -0.00001 0.00001 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11326 0.00000 0.00001 -0.00000 0.00001 2.11327 A11 2.14616 -0.00000 -0.00001 0.00001 -0.00000 2.14615 A12 1.93255 0.00000 0.00001 -0.00000 0.00001 1.93255 A13 2.13561 -0.00000 -0.00000 0.00001 0.00001 2.13561 A14 2.21489 -0.00000 -0.00000 -0.00001 -0.00001 2.21488 A15 1.96994 -0.00001 -0.00002 -0.00002 -0.00004 1.96990 A16 1.87733 0.00000 0.00000 -0.00000 -0.00000 1.87732 A17 1.88613 0.00000 0.00002 -0.00000 0.00002 1.88615 A18 1.93197 0.00000 -0.00000 -0.00001 -0.00002 1.93195 A19 1.90469 0.00000 0.00001 0.00003 0.00004 1.90473 A20 1.89172 -0.00000 -0.00001 0.00001 -0.00001 1.89171 A21 1.91760 0.00000 0.00001 0.00000 0.00001 1.91761 A22 1.92617 -0.00000 -0.00002 0.00000 -0.00002 1.92616 A23 1.86420 -0.00000 0.00001 -0.00002 -0.00001 1.86419 A24 1.90243 0.00000 0.00005 -0.00001 0.00004 1.90246 A25 1.92700 -0.00000 -0.00002 -0.00000 -0.00003 1.92697 A26 1.92639 -0.00000 -0.00002 0.00002 0.00000 1.92640 A27 1.94001 -0.00000 -0.00002 -0.00000 -0.00002 1.93999 A28 1.92561 0.00000 0.00001 -0.00002 -0.00001 1.92560 A29 1.87958 -0.00000 -0.00003 0.00003 -0.00000 1.87958 A30 1.92372 0.00000 0.00000 0.00001 0.00002 1.92373 A31 1.90507 0.00000 0.00002 -0.00001 0.00001 1.90508 A32 1.88848 -0.00000 0.00001 -0.00001 0.00001 1.88849 A33 1.92489 -0.00000 -0.00001 -0.00002 -0.00003 1.92486 A34 1.93313 0.00000 0.00002 -0.00000 0.00002 1.93315 A35 1.93114 0.00000 -0.00000 0.00001 0.00001 1.93115 A36 1.89404 0.00000 0.00000 0.00000 0.00000 1.89404 A37 1.89038 0.00000 -0.00000 -0.00000 -0.00001 1.89037 A38 1.88908 -0.00000 -0.00001 0.00002 0.00001 1.88908 A39 1.98706 0.00000 0.00001 -0.00001 0.00000 1.98707 A40 2.13953 -0.00000 0.00002 -0.00001 0.00001 2.13954 A41 2.15658 -0.00000 -0.00003 0.00002 -0.00001 2.15657 A42 1.93218 0.00000 0.00001 -0.00001 -0.00000 1.93218 A43 2.10245 -0.00000 -0.00001 0.00001 0.00000 2.10245 A44 2.24842 -0.00000 -0.00000 0.00000 -0.00000 2.24842 A45 1.99133 -0.00000 -0.00000 0.00000 0.00000 1.99133 A46 2.08861 0.00000 0.00000 -0.00001 -0.00000 2.08860 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11580 -0.00000 -0.00001 0.00001 -0.00000 2.11580 A49 2.09697 0.00000 0.00002 -0.00001 0.00000 2.09698 A50 2.07042 -0.00000 -0.00001 0.00001 -0.00000 2.07041 A51 2.11139 0.00000 0.00001 -0.00000 0.00000 2.11139 A52 2.09653 -0.00000 -0.00001 0.00000 -0.00000 2.09653 A53 2.07521 -0.00000 -0.00000 0.00000 0.00000 2.07521 A54 2.09262 0.00000 0.00001 -0.00000 0.00000 2.09262 A55 2.10075 -0.00000 0.00001 -0.00000 0.00000 2.10075 A56 2.08981 -0.00000 -0.00001 0.00001 -0.00001 2.08980 A57 2.09628 0.00000 0.00003 -0.00002 0.00001 2.09629 A58 2.09860 -0.00000 -0.00001 0.00001 0.00000 2.09861 A59 2.08830 -0.00000 -0.00002 0.00001 -0.00001 2.08829 A60 2.09316 0.00000 0.00002 -0.00001 0.00001 2.09316 A61 2.08973 -0.00000 -0.00002 0.00001 -0.00001 2.08972 A62 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A63 2.11048 0.00000 -0.00000 0.00000 -0.00000 2.11048 A64 2.08014 0.00000 0.00000 -0.00001 -0.00000 2.08014 A65 2.09255 -0.00000 -0.00000 0.00001 0.00000 2.09255 A66 2.10528 -0.00000 -0.00001 0.00001 -0.00001 2.10528 A67 2.13551 0.00000 0.00001 -0.00000 0.00000 2.13551 A68 2.04211 0.00000 0.00001 -0.00000 0.00000 2.04212 A69 2.09229 -0.00000 -0.00000 0.00000 -0.00000 2.09229 A70 2.08942 -0.00000 -0.00002 0.00001 -0.00002 2.08940 A71 2.10147 0.00000 0.00003 -0.00001 0.00002 2.10149 A72 2.06982 -0.00000 0.00000 -0.00000 0.00000 2.06982 A73 2.07471 -0.00000 -0.00000 0.00000 -0.00000 2.07471 A74 2.13866 0.00000 -0.00000 0.00000 -0.00000 2.13866 A75 2.06236 0.00000 0.00001 -0.00001 0.00000 2.06237 A76 2.10015 0.00000 -0.00001 0.00000 -0.00000 2.10015 A77 2.12066 -0.00000 -0.00000 0.00000 0.00000 2.12066 A78 2.07969 -0.00000 -0.00000 0.00001 0.00000 2.07970 A79 2.12053 0.00000 0.00000 0.00000 0.00000 2.12053 A80 2.08295 -0.00000 0.00000 -0.00001 -0.00001 2.08294 A81 2.07747 0.00000 0.00001 0.00000 0.00001 2.07748 A82 2.05418 -0.00000 -0.00001 0.00000 -0.00001 2.05418 A83 2.15123 -0.00000 -0.00000 -0.00000 -0.00001 2.15122 A84 3.14067 -0.00000 -0.00006 0.00003 -0.00004 3.14063 A85 3.14225 0.00000 -0.00000 0.00002 0.00002 3.14227 D1 -0.00001 -0.00000 -0.00001 -0.00003 -0.00003 -0.00004 D2 3.13721 -0.00000 0.00008 -0.00000 0.00008 3.13730 D3 0.00453 0.00000 0.00002 0.00002 0.00004 0.00457 D4 -3.12081 0.00000 0.00004 0.00001 0.00004 -3.12076 D5 1.21601 0.00000 0.00012 -0.00018 -0.00007 1.21594 D6 -0.88232 -0.00000 0.00006 -0.00018 -0.00011 -0.88243 D7 -2.97678 -0.00000 0.00009 -0.00020 -0.00010 -2.97688 D8 0.01038 0.00000 -0.00001 0.00002 0.00000 0.01038 D9 3.04114 0.00000 -0.00007 0.00013 0.00007 3.04120 D10 -0.01293 0.00000 0.00003 -0.00001 0.00002 -0.01291 D11 -3.13757 -0.00000 0.00004 -0.00007 -0.00003 -3.13760 D12 -3.03408 0.00000 0.00009 -0.00013 -0.00004 -3.03413 D13 0.12447 -0.00000 0.00010 -0.00020 -0.00010 0.12437 D14 -1.35387 -0.00000 -0.00001 0.00004 0.00003 -1.35384 D15 2.79310 0.00000 0.00001 0.00007 0.00008 2.79318 D16 0.75411 0.00000 0.00001 0.00007 0.00007 0.75419 D17 1.65461 -0.00000 -0.00007 0.00018 0.00010 1.65471 D18 -0.48161 0.00000 -0.00006 0.00021 0.00015 -0.48145 D19 -2.52059 0.00000 -0.00006 0.00020 0.00015 -2.52045 D20 -0.00499 -0.00000 -0.00001 -0.00002 -0.00003 -0.00502 D21 3.12659 0.00000 0.00003 -0.00000 0.00003 3.12662 D22 -0.00234 0.00000 0.00002 0.00002 0.00004 -0.00230 D23 -3.13372 -0.00000 -0.00001 -0.00000 -0.00001 -3.13373 D24 0.00902 -0.00000 -0.00003 -0.00001 -0.00004 0.00898 D25 3.13270 0.00000 -0.00004 0.00006 0.00002 3.13272 D26 -0.00454 0.00000 -0.00001 0.00003 0.00002 -0.00452 D27 3.14147 -0.00000 -0.00010 0.00000 -0.00010 3.14137 D28 0.00822 0.00000 0.00003 -0.00001 0.00002 0.00823 D29 -3.14096 0.00000 0.00001 0.00001 0.00002 -3.14094 D30 1.21885 -0.00000 -0.00006 -0.00010 -0.00016 1.21869 D31 -2.95167 -0.00000 -0.00005 -0.00010 -0.00015 -2.95182 D32 -0.83286 -0.00000 -0.00006 -0.00008 -0.00014 -0.83300 D33 -2.95904 -0.00000 -0.00008 -0.00013 -0.00020 -2.95925 D34 -0.84638 -0.00000 -0.00006 -0.00013 -0.00019 -0.84657 D35 1.27243 -0.00000 -0.00007 -0.00011 -0.00018 1.27225 D36 -0.87852 -0.00000 -0.00009 -0.00011 -0.00019 -0.87872 D37 1.23414 -0.00000 -0.00007 -0.00011 -0.00018 1.23396 D38 -2.93023 -0.00000 -0.00008 -0.00009 -0.00017 -2.93040 D39 -0.99112 0.00000 0.00005 0.00003 0.00008 -0.99104 D40 1.14845 0.00000 0.00005 0.00003 0.00008 1.14853 D41 -3.07710 0.00000 0.00005 0.00002 0.00008 -3.07702 D42 -3.09854 -0.00000 0.00002 0.00003 0.00005 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-1.09462 -0.00000 0.00008 -0.00003 0.00004 -1.09458 D62 1.00032 -0.00000 0.00007 -0.00001 0.00007 1.00038 D63 2.27964 -0.00000 -0.00027 -0.00010 -0.00037 2.27927 D64 -0.86675 0.00000 -0.00017 -0.00007 -0.00024 -0.86699 D65 -1.85445 -0.00000 -0.00029 -0.00011 -0.00039 -1.85484 D66 1.28235 -0.00000 -0.00019 -0.00008 -0.00026 1.28208 D67 0.22749 0.00000 -0.00025 -0.00012 -0.00036 0.22712 D68 -2.91890 0.00000 -0.00015 -0.00009 -0.00024 -2.91914 D69 -0.00811 -0.00000 -0.00003 -0.00001 -0.00004 -0.00816 D70 -3.14153 -0.00000 -0.00001 -0.00003 -0.00005 -3.14158 D71 3.11549 -0.00000 -0.00005 0.00001 -0.00005 3.11545 D72 -0.01793 -0.00000 -0.00003 -0.00002 -0.00005 -0.01798 D73 3.00470 0.00000 0.00004 -0.00002 0.00001 3.00472 D74 -0.13759 0.00000 0.00003 0.00000 0.00003 -0.13755 D75 -0.14548 -0.00000 0.00002 0.00000 0.00002 -0.14546 D76 2.99542 -0.00000 0.00001 0.00003 0.00004 2.99546 D77 3.13633 0.00000 0.00001 0.00002 0.00004 3.13637 D78 -0.01683 0.00000 0.00003 0.00001 0.00004 -0.01679 D79 -0.00458 0.00000 0.00002 -0.00000 0.00002 -0.00456 D80 3.12545 0.00000 0.00003 -0.00001 0.00002 3.12547 D81 -3.13777 -0.00000 -0.00001 -0.00003 -0.00004 -3.13781 D82 -0.00231 -0.00000 -0.00001 -0.00002 -0.00003 -0.00233 D83 0.00315 -0.00000 -0.00002 -0.00000 -0.00002 0.00312 D84 3.13861 -0.00000 -0.00002 0.00001 -0.00001 3.13860 D85 0.00282 -0.00000 -0.00001 0.00001 -0.00000 0.00282 D86 3.13908 -0.00000 -0.00001 0.00000 -0.00001 3.13907 D87 -3.12734 -0.00000 -0.00002 0.00002 -0.00000 -3.12735 D88 0.00891 -0.00000 -0.00002 0.00001 -0.00001 0.00890 D89 3.14045 -0.00000 -0.00001 0.00000 -0.00001 3.14044 D90 0.00042 -0.00000 -0.00001 -0.00001 -0.00001 0.00041 D91 0.00417 -0.00000 -0.00001 0.00000 -0.00001 0.00416 D92 -3.13587 -0.00000 -0.00000 -0.00000 -0.00001 -3.13587 D93 3.14133 0.00000 0.00001 -0.00001 0.00001 3.14134 D94 0.00158 0.00000 0.00001 -0.00001 0.00000 0.00158 D95 -0.00183 0.00000 0.00001 0.00000 0.00001 -0.00182 D96 -3.14158 0.00000 0.00001 -0.00000 0.00000 -3.14158 D97 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 D98 -3.13541 -0.00000 0.00000 -0.00001 -0.00000 -3.13541 D99 3.13975 0.00000 0.00001 0.00001 0.00001 3.13977 D100 0.00433 -0.00000 0.00000 -0.00000 -0.00000 0.00433 D101 -3.12290 0.00000 0.00005 -0.00005 -0.00000 -3.12290 D102 0.01381 -0.00000 0.00006 -0.00008 -0.00001 0.01380 D103 -0.00629 0.00000 0.00001 -0.00001 -0.00000 -0.00630 D104 3.13042 -0.00000 0.00002 -0.00003 -0.00001 3.13041 D105 0.00790 0.00000 -0.00002 0.00007 0.00005 0.00795 D106 3.12249 -0.00000 -0.00005 0.00005 0.00001 3.12249 D107 -3.10823 0.00000 0.00002 0.00002 0.00005 -3.10819 D108 0.00635 -0.00000 -0.00001 0.00001 0.00000 0.00635 D109 -3.14075 -0.00000 -0.00003 -0.00000 -0.00003 -3.14077 D110 0.00124 0.00000 -0.00000 0.00000 0.00000 0.00124 D111 0.00576 -0.00000 -0.00004 0.00002 -0.00002 0.00574 D112 -3.13544 0.00000 -0.00002 0.00003 0.00001 -3.13543 D113 -3.13705 0.00000 0.00002 0.00001 0.00003 -3.13702 D114 -0.00091 0.00000 0.00003 -0.00001 0.00002 -0.00089 D115 0.00416 -0.00000 -0.00001 0.00001 -0.00000 0.00416 D116 3.14029 -0.00000 0.00000 -0.00001 -0.00001 3.14028 D117 -0.00418 0.00000 0.00001 -0.00001 0.00000 -0.00418 D118 3.13157 -0.00000 -0.00000 -0.00002 -0.00002 3.13155 D119 -3.14025 0.00000 0.00000 0.00001 0.00001 -3.14024 D120 -0.00450 -0.00000 -0.00001 0.00000 -0.00000 -0.00450 D121 3.11383 -0.00000 -0.00003 -0.00001 -0.00005 3.11379 D122 -0.00109 0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D123 -0.02204 -0.00000 -0.00002 -0.00001 -0.00003 -0.02207 D124 -3.13696 0.00000 0.00001 0.00001 0.00001 -3.13695 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000808 0.000006 NO RMS Displacement 0.000188 0.000004 NO Predicted change in Energy=-2.885694D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890171 8.119371 6.732581 2 9 0 -1.803771 10.940456 2.996037 3 9 0 2.389865 9.350007 -0.061226 4 8 0 1.184789 8.320909 4.460775 5 7 0 1.092938 11.284535 4.951461 6 7 0 2.380346 11.051951 5.317970 7 7 0 2.220083 12.969590 4.100078 8 7 0 -0.463672 7.306866 6.529702 9 7 0 3.539714 3.963857 12.103371 10 6 0 3.003759 12.093840 4.783323 11 6 0 1.023930 12.419492 4.223775 12 6 0 0.045829 10.324115 5.215877 13 6 0 0.056688 9.131730 4.223245 14 6 0 -1.257191 8.303620 4.407629 15 6 0 -1.270081 7.079191 3.493625 16 6 0 -1.411863 7.883542 5.839439 17 6 0 -2.157507 7.392886 8.099706 18 6 0 -0.862669 7.023946 7.818948 19 6 0 2.790106 4.486515 11.374240 20 6 0 0.071701 6.376172 8.740886 21 6 0 -0.238619 6.219924 10.101313 22 6 0 0.645803 5.601365 10.966862 23 6 0 1.875753 5.122697 10.486919 24 6 0 2.198711 5.276460 9.130271 25 6 0 1.304562 5.895868 8.273006 26 6 0 0.169426 9.633575 2.793553 27 6 0 1.243624 9.251498 1.988601 28 6 0 1.342967 9.736407 0.693244 29 6 0 0.407529 10.602324 0.147247 30 6 0 -0.664484 10.996108 0.941067 31 6 0 -0.760936 10.509864 2.234336 32 1 0 4.070258 12.227517 4.902114 33 1 0 0.090531 12.798778 3.829530 34 1 0 1.032346 7.882848 5.316717 35 1 0 -2.099143 8.953642 4.149126 36 1 0 -2.714733 7.264731 9.016465 37 1 0 -1.179028 6.595788 10.492251 38 1 0 0.396947 5.487996 12.016556 39 1 0 3.148444 4.907184 8.758105 40 1 0 1.552341 6.009289 7.223243 41 1 0 1.997122 8.581151 2.381986 42 1 0 0.521048 10.960374 -0.869320 43 1 0 -1.421882 11.678253 0.572146 44 1 0 -0.907463 10.855121 5.170786 45 1 0 0.181798 9.945599 6.231825 46 1 0 -0.407451 6.442028 3.701811 47 1 0 -2.179168 6.492721 3.644770 48 1 0 -1.228485 7.381312 2.443987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806303 0.000000 3 F 8.691897 5.427980 0.000000 4 O 4.669798 4.235442 4.791633 0.000000 5 N 5.390344 3.511836 5.527337 3.005377 0.000000 6 N 6.195119 4.786506 5.642026 3.102053 1.358618 7 N 7.521263 4.639795 5.517849 4.776210 2.198800 8 N 2.566948 5.242674 7.467090 2.833048 4.553650 9 N 9.351850 12.655801 13.353283 9.107077 10.522778 10 C 7.371189 5.257093 5.601352 4.200917 2.081942 11 C 6.332878 3.419179 5.445067 4.108580 1.349969 12 C 3.972579 2.954418 5.855869 2.424921 1.445254 13 C 4.000702 2.870337 4.883447 1.409420 2.497736 14 C 2.847100 3.040435 5.862304 2.442619 3.834672 15 C 3.767958 3.929603 5.584691 2.916098 5.039252 16 C 1.743190 4.193238 7.170879 2.972306 4.316166 17 C 1.712777 6.225578 9.545142 5.027324 5.968398 18 C 2.547727 6.283725 8.836667 4.141439 5.495407 19 C 8.185853 11.530453 12.433166 8.066946 9.505027 20 C 3.980542 7.573201 9.575738 4.831181 6.284480 21 C 4.689028 8.672836 10.953701 6.185135 7.344679 22 C 6.064041 9.901533 11.777639 7.072170 8.287545 23 C 6.766767 10.173423 11.375317 6.857142 8.319997 24 C 6.302998 9.259025 10.055542 5.665765 7.401497 25 C 4.991258 7.934482 9.086715 4.519765 6.333654 26 C 5.212475 2.375382 3.627744 2.352378 2.869688 27 C 6.393381 3.626861 2.350610 2.642177 3.596455 28 C 7.550355 4.080998 1.347044 4.027771 4.537800 29 C 7.772162 3.622124 2.354022 4.941206 4.900579 30 C 6.838929 2.350314 3.611550 4.792166 4.388050 31 C 5.521079 1.361286 4.067238 3.678913 3.379310 32 H 8.287041 6.308238 5.978171 4.876710 3.123473 33 H 6.261720 2.781448 5.684976 4.652653 2.134591 34 H 4.176931 4.772639 5.737394 0.973536 3.421777 35 H 2.827716 2.316093 6.167282 3.358822 4.033135 36 H 2.444854 7.112409 10.621194 6.089013 6.868874 37 H 4.402775 8.686752 11.476001 6.703907 7.605691 38 H 6.756454 10.767649 12.835875 8.107769 9.165143 39 H 7.133426 9.701867 9.904278 5.828937 7.706248 40 H 4.942581 7.310893 8.057626 3.620761 5.761967 41 H 6.559463 4.515547 2.591268 2.246993 3.837713 42 H 8.803217 4.510672 2.595916 5.984751 5.857784 43 H 7.264467 2.562309 4.511242 5.760896 5.065346 44 H 3.722185 2.353760 6.364880 3.362122 2.057693 45 H 3.608720 3.924608 6.695729 2.604271 2.064523 46 H 4.261801 4.762739 5.517405 2.577100 5.221367 47 H 3.561754 4.510446 6.540226 3.914632 5.947740 48 H 4.658108 3.647357 4.821235 3.282402 5.187637 6 7 8 9 10 6 N 0.000000 7 N 2.277342 0.000000 8 N 4.856170 6.721016 0.000000 9 N 9.880631 12.120122 7.633387 0.000000 10 C 1.326659 1.359378 6.163443 10.952944 0.000000 11 C 2.215241 1.322381 5.802517 11.828565 2.082994 12 C 2.447475 3.601517 3.330093 10.004883 3.473957 13 C 3.207033 4.407337 2.986745 10.046630 4.215805 14 C 4.649055 5.827289 2.475154 10.053272 5.715120 15 C 5.695320 6.873560 3.149587 10.342493 6.713846 16 C 4.969064 6.487241 1.306938 8.894881 6.191907 17 C 6.459019 8.140022 2.311145 7.761824 7.728909 18 C 5.744289 7.660551 1.378912 6.863046 7.061736 19 C 8.941547 11.189322 6.481589 1.169066 10.067633 20 C 6.237716 8.344208 2.458078 5.399323 7.546588 21 C 7.286140 9.360451 3.740120 4.834654 8.561363 22 C 8.039123 10.194205 4.881399 3.513945 9.270833 23 C 7.882176 10.123440 5.089506 2.593182 9.077458 24 C 6.922638 9.191711 4.239551 3.515756 8.125314 25 C 6.039432 8.263719 2.855989 4.837382 7.313003 26 C 3.643163 4.128098 4.446706 11.409525 4.248003 27 C 3.952021 4.385888 5.226667 11.642153 4.357459 28 C 4.918832 4.778004 6.575017 12.974553 5.004444 29 C 5.552527 4.951180 7.235659 14.029566 5.518898 30 C 5.332110 4.711126 6.699528 13.846475 5.424385 31 C 4.435122 4.291587 5.366352 12.599351 4.814483 32 H 2.100165 2.148739 6.886099 10.973953 1.081388 33 H 3.241930 2.153455 6.144848 12.586069 3.145403 34 H 3.443882 5.363383 2.010263 8.228247 4.680110 35 H 5.082806 5.897962 3.324723 10.952839 6.025168 36 H 7.347225 9.003815 3.354555 7.716402 8.598891 37 H 7.700630 9.645682 4.088907 5.638200 8.961927 38 H 8.930987 11.043945 5.844187 3.493926 10.136682 39 H 7.083973 9.357428 4.875616 3.497679 8.213882 40 H 5.453815 7.658057 2.495799 5.652353 6.714282 41 H 3.856387 4.718045 4.988272 10.872181 4.372496 42 H 6.461265 5.623041 8.310435 15.045076 6.277020 43 H 6.113267 5.232376 7.451152 14.734262 6.123154 44 H 3.296982 3.924149 3.825403 10.739070 4.120948 45 H 2.625406 4.224154 2.732814 9.029501 3.831000 46 H 5.624515 7.047810 2.957715 9.607687 6.689469 47 H 6.661482 7.842867 3.453780 10.518968 7.715671 48 H 5.895509 6.772305 4.157349 11.301258 6.752207 11 12 13 14 15 11 C 0.000000 12 C 2.516258 0.000000 13 C 3.427089 1.551520 0.000000 14 C 4.709322 2.536439 1.563982 0.000000 15 C 5.857851 3.902217 2.550603 1.528004 0.000000 16 C 5.396138 2.910342 2.515292 1.500156 2.483933 17 C 7.100081 4.665112 4.790948 3.907869 4.701267 18 C 6.752513 4.300286 4.268143 3.664739 4.344820 19 C 10.825001 8.918187 8.954682 8.915412 9.236406 20 C 7.604784 5.292694 5.291730 4.925254 5.461535 21 C 8.635631 6.386923 6.566392 6.147953 6.742685 22 C 9.596825 7.465799 7.634585 7.344869 7.855180 23 C 9.653796 7.628057 7.656040 7.542637 7.913931 24 C 8.745096 6.740638 6.597747 6.588649 6.859602 25 C 7.683273 5.526284 5.331843 5.225035 5.556215 26 C 3.246081 2.521859 1.519401 2.531651 3.014491 27 C 3.883356 3.605624 2.533140 3.606139 3.647290 28 C 4.445827 4.741537 3.805398 4.755034 4.661646 29 C 4.505567 5.089129 4.347355 5.119197 5.140533 30 C 3.956380 4.385216 3.843006 4.429204 4.714291 31 C 3.284859 3.094343 2.554119 3.136396 3.689790 32 H 3.126837 4.462893 5.114050 6.634997 7.550385 33 H 1.081907 2.836884 3.688278 4.728318 5.888783 34 H 4.666447 2.634989 1.925434 2.499094 3.044783 35 H 4.665969 2.759902 2.164443 1.094640 2.151881 36 H 7.969883 5.605801 5.843065 4.944197 5.711673 37 H 8.835289 6.575775 6.874476 6.320239 7.015892 38 H 10.448262 8.352280 8.609778 8.280078 8.829001 39 H 9.028205 7.177516 6.926088 7.062014 7.208032 40 H 7.096952 4.991675 4.581114 4.591852 4.798001 41 H 4.367168 3.856994 2.731055 3.843280 3.763806 42 H 5.321799 6.136797 5.430819 6.169819 6.107946 43 H 4.457110 5.054908 4.690572 5.111379 5.450637 44 H 2.659768 1.092138 2.190318 2.686051 4.147530 45 H 3.295693 1.092663 2.170813 2.845079 4.221610 46 H 6.168580 4.191474 2.778816 2.164663 1.092451 47 H 6.761783 4.700912 3.506858 2.170566 1.092352 48 H 5.798644 4.238789 2.807382 2.169647 1.093045 16 17 18 19 20 16 C 0.000000 17 C 2.430131 0.000000 18 C 2.226876 1.375336 0.000000 19 C 7.735009 6.606697 5.693981 0.000000 20 C 3.590477 2.532625 1.463772 4.230258 0.000000 21 C 4.723103 3.010715 2.499016 3.714597 1.404092 22 C 5.977691 4.391888 3.769427 2.450895 2.425878 23 C 6.326908 5.207661 4.269868 1.424117 2.806142 24 C 5.537391 4.951561 3.761027 2.451359 2.425935 25 C 4.153560 3.775847 2.485079 3.716284 1.403406 26 C 3.852338 6.212130 5.755865 10.343519 6.781666 27 C 4.873588 7.236555 6.587215 10.638932 7.431975 28 C 6.124174 8.520627 7.937123 11.989130 8.813162 29 C 6.565288 8.951062 8.559976 13.004813 9.582472 30 C 5.851555 8.152205 7.944974 12.773414 9.095216 31 C 4.507553 6.787380 6.584061 11.507757 7.753443 32 H 7.057078 8.507838 7.740726 10.171053 8.059954 33 H 5.518738 7.246499 7.083271 11.545738 8.085273 34 H 2.499480 4.261485 3.254221 7.163684 3.862362 35 H 2.115331 4.248111 4.326684 9.801136 5.695628 36 H 3.489110 1.080449 2.218595 6.601579 2.937634 37 H 4.833341 2.705006 2.725793 4.580498 2.163292 38 H 6.867840 5.049313 4.643888 2.672591 3.409496 39 H 6.178489 5.896212 4.631600 2.673860 3.409482 40 H 3.770178 4.055305 2.686385 4.591479 2.151775 41 H 4.905285 7.166955 6.337495 9.912391 7.000342 42 H 7.629580 10.017238 9.638265 14.034395 10.657058 43 H 6.491864 8.693082 8.630842 13.643576 9.852470 44 H 3.087361 4.704068 4.657539 9.628810 5.810796 45 H 2.635489 3.934168 3.485101 7.940359 4.364438 46 H 2.766995 4.827868 4.182903 8.539003 5.062233 47 H 2.709190 4.545021 4.408983 9.405490 5.572288 48 H 3.437289 5.731524 5.399235 10.211677 6.507821 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413124 1.404366 0.000000 24 C 2.788123 2.426964 1.403011 0.000000 25 C 2.414359 2.788826 2.413600 1.384945 0.000000 26 C 8.076068 9.126260 9.080058 7.953392 6.729294 27 C 8.786557 9.710304 9.469318 8.229007 7.124444 28 C 10.167538 11.096478 10.839107 9.581588 8.497294 29 C 10.895246 11.921847 11.793677 10.595654 9.433099 30 C 10.339411 11.460221 11.492305 10.391118 9.145869 31 C 8.975842 10.115794 10.201903 9.148877 7.875327 32 H 9.038212 9.613217 9.299697 8.348484 7.687767 33 H 9.095324 10.151482 10.316495 9.440738 8.298705 34 H 5.222359 6.105629 5.921212 4.764121 3.572371 35 H 6.809060 8.077996 8.404972 7.536911 6.159674 36 H 2.898216 4.226586 5.274761 5.301707 4.310597 37 H 1.085575 2.131699 3.391417 3.873595 3.403403 38 H 2.146583 1.084731 2.158726 3.409068 3.873538 39 H 3.872944 3.409355 2.157542 1.084834 2.147724 40 H 3.396350 3.873356 3.397384 2.142799 1.084555 41 H 8.376273 9.187234 8.812808 7.516713 6.511106 42 H 11.975131 12.993450 12.840478 11.623822 10.480708 43 H 11.045293 12.216955 12.335008 11.284199 10.008632 44 H 6.800184 7.975530 8.298689 7.513141 6.253879 45 H 5.387982 6.442689 6.650992 5.854040 4.671974 46 H 6.405581 7.388980 7.279516 6.133417 4.911731 47 H 6.747377 7.898607 8.070585 7.122909 5.823502 48 H 7.807900 8.906209 8.912149 7.802722 6.526893 26 27 28 29 30 26 C 0.000000 27 C 1.395648 0.000000 28 C 2.408126 1.386707 0.000000 29 C 2.828092 2.431948 1.386712 0.000000 30 C 2.446141 2.789601 2.382881 1.390837 0.000000 31 C 1.395055 2.379524 2.720222 2.393700 1.385021 32 H 5.137222 5.033399 5.599851 6.218167 6.294763 33 H 3.331363 4.159548 4.558838 4.299315 3.487533 34 H 3.189990 3.604746 4.990859 5.874468 5.631869 35 H 2.728789 3.991325 4.940036 5.001658 4.064672 36 H 7.256337 8.307027 9.583846 9.977528 9.129006 37 H 8.385489 9.232231 10.594549 11.206632 10.528661 38 H 10.114415 10.744333 12.131008 12.924279 12.415008 39 H 8.172466 8.266050 9.571997 10.681485 10.616945 40 H 5.888129 6.165119 7.521710 8.513301 8.321564 41 H 2.148827 1.082532 2.148111 3.406759 3.872004 42 H 3.911608 3.407358 2.148314 1.083741 2.164316 43 H 3.412860 3.873036 3.380802 2.164464 1.084009 44 H 2.881510 4.162341 5.134621 5.198948 4.239038 45 H 3.452423 4.428792 5.662857 6.124078 5.460026 46 H 3.368040 3.681610 4.792532 5.532375 5.331737 47 H 4.013158 4.697792 5.624806 5.984355 5.466698 48 H 2.673769 3.133096 3.901786 4.280943 3.955201 31 32 33 34 35 31 C 0.000000 32 H 5.779949 0.000000 33 H 2.916979 4.161130 0.000000 34 H 4.429238 5.317608 5.221600 0.000000 35 H 2.806963 7.024724 4.436426 3.509429 0.000000 36 H 7.768235 9.359125 8.086994 5.301962 5.188676 37 H 9.148112 9.514252 9.191339 5.773460 6.829445 38 H 11.056749 10.465641 10.980384 7.143311 8.951963 39 H 9.446314 8.325004 9.793822 5.017529 8.071783 40 H 7.106027 7.098867 7.729899 2.723134 5.608275 41 H 3.368771 4.893356 4.849624 3.167186 4.476708 42 H 3.388086 6.892895 5.064017 6.928178 6.006427 43 H 2.136552 7.015263 3.762116 6.552808 4.547193 44 H 2.960306 5.170431 2.563740 3.552261 2.465666 45 H 4.145728 4.700574 3.730949 2.411596 3.244119 46 H 4.338862 7.413669 6.377505 2.599404 3.061065 47 H 4.487555 8.574621 6.704627 3.878361 2.513347 48 H 3.170235 7.589780 5.745299 3.689916 2.477451 36 37 38 39 40 36 H 0.000000 37 H 2.232446 0.000000 38 H 4.673317 2.456504 0.000000 39 H 6.324683 4.958392 4.304135 0.000000 40 H 4.795799 4.300089 4.958077 2.473455 0.000000 41 H 8.243230 8.933420 10.244663 7.448387 5.500007 42 H 11.038877 12.289230 14.000291 11.671831 9.542871 43 H 9.615464 11.148942 13.137806 11.564825 9.231481 44 H 5.562946 6.821557 8.796140 8.043456 5.809070 45 H 4.830234 5.587872 7.306137 6.369357 4.284371 46 H 5.852003 6.835865 8.407867 6.369164 4.053213 47 H 5.453249 6.920902 8.816612 7.552719 5.192623 48 H 6.739435 8.086658 9.892460 8.071363 5.697081 41 42 43 44 45 41 H 0.000000 42 H 4.290744 0.000000 43 H 4.955517 2.523520 0.000000 44 H 4.624387 6.207625 4.699964 0.000000 45 H 4.469718 7.181304 6.132360 1.771870 0.000000 46 H 3.478470 6.494058 6.184005 4.677958 4.361559 47 H 4.837103 6.901312 6.074886 4.793380 4.918270 48 H 3.442092 5.181559 4.690937 4.427847 4.786667 46 47 48 46 H 0.000000 47 H 1.773360 0.000000 48 H 1.771574 1.770671 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420641 0.0696799 0.0645520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5829659473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000190 0.000085 -0.000062 Rot= 1.000000 -0.000002 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3496 3417. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2727 372. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506239 A.U. after 6 cycles NFock= 6 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 -0.000000918 -0.000000720 0.000000626 2 9 -0.000000036 -0.000001101 -0.000000231 3 9 -0.000002113 0.000000208 -0.000001256 4 8 -0.000000060 0.000000990 -0.000000129 5 7 -0.000001897 0.000001745 -0.000001070 6 7 -0.000000148 -0.000000696 0.000000507 7 7 -0.000000608 -0.000001300 -0.000000511 8 7 0.000000037 0.000001598 -0.000001381 9 7 0.000003195 0.000000074 -0.000002268 10 6 0.000000581 0.000001215 -0.000001654 11 6 -0.000001197 0.000001145 0.000001722 12 6 -0.000001612 0.000000788 0.000000495 13 6 -0.000004226 0.000000585 0.000001204 14 6 0.000001059 -0.000000243 0.000000109 15 6 -0.000000850 -0.000000397 0.000000411 16 6 0.000003127 0.000000989 0.000002463 17 6 0.000001424 0.000000133 0.000000050 18 6 0.000001493 -0.000001458 0.000002047 19 6 0.000003184 -0.000000739 -0.000003205 20 6 0.000002152 0.000000301 -0.000002072 21 6 0.000002219 -0.000000475 0.000000797 22 6 0.000003155 -0.000000485 -0.000001618 23 6 0.000003086 -0.000001159 0.000001792 24 6 0.000002350 -0.000000488 -0.000000463 25 6 0.000000957 -0.000000192 -0.000000915 26 6 0.000001904 -0.000002956 -0.000002876 27 6 -0.000003353 -0.000000188 0.000000821 28 6 -0.000004650 0.000002870 -0.000000842 29 6 -0.000000922 -0.000000811 0.000000168 30 6 -0.000002854 0.000000493 0.000001835 31 6 -0.000004656 0.000003632 0.000001073 32 1 -0.000000398 0.000000487 -0.000001463 33 1 -0.000001581 -0.000001176 -0.000000133 34 1 -0.000000075 -0.000002363 0.000001062 35 1 -0.000000023 0.000000895 0.000001160 36 1 0.000002126 -0.000000529 0.000001281 37 1 0.000002740 -0.000000875 0.000000281 38 1 0.000003369 -0.000000579 -0.000000483 39 1 0.000001725 -0.000000109 -0.000001922 40 1 0.000001361 -0.000000234 -0.000000602 41 1 -0.000001442 0.000000605 -0.000000406 42 1 -0.000003571 0.000001085 0.000000343 43 1 -0.000002494 0.000000621 0.000000926 44 1 0.000001184 -0.000001248 0.000001277 45 1 0.000000222 -0.000000355 0.000001041 46 1 -0.000000349 -0.000000200 0.000000131 47 1 -0.000000613 0.000000075 0.000000817 48 1 -0.000002003 0.000000540 0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004656 RMS 0.000001612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004810 RMS 0.000000754 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 DE= -2.27D-09 DEPred=-2.89D-09 R= 7.87D-01 Trust test= 7.87D-01 RLast= 1.07D-03 DXMaxT set to 9.88D-02 ITU= 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00151 0.00234 0.00274 0.00598 0.00631 Eigenvalues --- 0.00734 0.00857 0.01012 0.01159 0.01542 Eigenvalues --- 0.01674 0.01822 0.01871 0.01960 0.01998 Eigenvalues --- 0.02046 0.02119 0.02129 0.02139 0.02171 Eigenvalues --- 0.02190 0.02206 0.02213 0.02217 0.02230 Eigenvalues --- 0.02236 0.02243 0.02256 0.02289 0.02365 Eigenvalues --- 0.02516 0.02866 0.03847 0.04326 0.04587 Eigenvalues --- 0.05012 0.05226 0.05367 0.05508 0.05608 Eigenvalues --- 0.05709 0.05806 0.06166 0.06581 0.06743 Eigenvalues --- 0.07700 0.08258 0.08669 0.09186 0.12243 Eigenvalues --- 0.13082 0.14829 0.15303 0.15648 0.15794 Eigenvalues --- 0.15945 0.15980 0.15982 0.16005 0.16007 Eigenvalues --- 0.16016 0.16043 0.16117 0.16346 0.17749 Eigenvalues --- 0.18769 0.19227 0.20314 0.20452 0.21388 Eigenvalues --- 0.22004 0.22288 0.22492 0.23090 0.23433 Eigenvalues --- 0.23618 0.24435 0.24672 0.24772 0.24825 Eigenvalues --- 0.25085 0.25215 0.25381 0.26516 0.26690 Eigenvalues --- 0.27828 0.29349 0.30275 0.30546 0.30887 Eigenvalues --- 0.32558 0.33164 0.33365 0.34292 0.34443 Eigenvalues --- 0.34509 0.34573 0.34663 0.35155 0.35310 Eigenvalues --- 0.35396 0.35402 0.35493 0.35506 0.35521 Eigenvalues --- 0.35903 0.36015 0.36139 0.36416 0.36804 Eigenvalues --- 0.37842 0.38166 0.38953 0.41548 0.42221 Eigenvalues --- 0.42400 0.43276 0.43808 0.45063 0.45583 Eigenvalues --- 0.45776 0.46656 0.47020 0.47158 0.48000 Eigenvalues --- 0.48344 0.49013 0.49195 0.50162 0.50808 Eigenvalues --- 0.51567 0.51937 0.52993 0.54949 0.56911 Eigenvalues --- 0.62174 0.63025 1.26953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-5.96060497D-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. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70407 0.43789 -0.01560 -0.12636 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021745 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 0.00000 3.29415 R2 3.23668 0.00000 -0.00000 0.00000 0.00000 3.23668 R3 2.57246 -0.00000 0.00000 -0.00001 -0.00001 2.57245 R4 2.54554 0.00000 0.00001 -0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00001 -0.00000 0.00001 2.66342 R6 1.83972 0.00000 0.00000 0.00001 0.00001 1.83973 R7 2.56742 0.00000 0.00000 -0.00000 0.00000 2.56742 R8 2.55107 -0.00000 -0.00000 -0.00000 -0.00001 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 -0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 -0.00000 0.00000 2.49894 R13 2.46975 -0.00000 -0.00000 -0.00000 -0.00001 2.46975 R14 2.60577 -0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 -0.00000 -0.00000 0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 -0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 -0.00001 0.00001 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00001 -0.00001 2.06383 R20 2.06483 0.00000 -0.00000 0.00000 0.00000 2.06484 R21 2.95550 -0.00000 0.00001 -0.00005 -0.00004 2.95546 R22 2.87125 0.00000 -0.00000 0.00001 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00001 2.88751 R24 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 -0.00000 0.00000 0.00000 2.06857 R26 2.06443 0.00000 -0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 -0.00000 0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76613 -0.00000 0.00000 -0.00000 -0.00000 2.76613 R32 2.69119 -0.00000 0.00001 -0.00001 -0.00001 2.69118 R33 2.65335 0.00000 -0.00000 0.00000 0.00000 2.65335 R34 2.65205 -0.00000 -0.00000 0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 -0.00000 -0.00000 0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 -0.00000 0.00000 -0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 -0.00000 -0.00000 0.00000 -0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63739 -0.00000 0.00000 -0.00001 -0.00001 2.63738 R44 2.63627 0.00000 -0.00000 0.00001 0.00001 2.63628 R45 2.62050 0.00000 -0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 -0.00000 0.00000 0.00000 2.04569 R47 2.62051 -0.00000 -0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 0.00000 -0.00000 0.00000 2.62830 R49 2.04797 -0.00000 -0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 0.00000 -0.00000 0.00000 0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00001 -0.00001 1.55961 A2 1.85636 0.00000 -0.00002 0.00002 0.00000 1.85637 A3 1.91535 0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12166 0.00000 -0.00000 -0.00001 -0.00001 2.12165 A5 2.23989 -0.00000 0.00000 0.00001 0.00001 2.23990 A6 1.77432 -0.00000 -0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00001 -0.00001 2.02371 A10 2.11327 0.00000 -0.00000 0.00001 0.00001 2.11327 A11 2.14615 0.00000 0.00000 -0.00000 0.00000 2.14615 A12 1.93255 -0.00000 -0.00000 0.00000 0.00000 1.93256 A13 2.13561 -0.00000 0.00000 -0.00001 -0.00001 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96990 -0.00000 0.00001 -0.00003 -0.00002 1.96988 A16 1.87732 0.00000 0.00000 0.00001 0.00002 1.87734 A17 1.88615 0.00000 -0.00001 0.00001 -0.00001 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Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000913 0.000006 NO RMS Displacement 0.000217 0.000004 NO Predicted change in Energy=-1.171305D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890345 8.119010 6.732462 2 9 0 -1.803818 10.940495 2.996068 3 9 0 2.389787 9.350051 -0.061230 4 8 0 1.184707 8.320873 4.460749 5 7 0 1.093014 11.284408 4.951533 6 7 0 2.380353 11.051750 5.318244 7 7 0 2.220444 12.969221 4.100046 8 7 0 -0.463676 7.306977 6.529702 9 7 0 3.539895 3.964242 12.103415 10 6 0 3.003943 12.093502 4.783533 11 6 0 1.024218 12.419264 4.223675 12 6 0 0.045802 10.324088 5.215892 13 6 0 0.056615 9.131720 4.223239 14 6 0 -1.257268 8.303656 4.407622 15 6 0 -1.270238 7.079258 3.493574 16 6 0 -1.411922 7.883532 5.839418 17 6 0 -2.157636 7.392572 8.099588 18 6 0 -0.862707 7.023892 7.818901 19 6 0 2.790239 4.486816 11.374274 20 6 0 0.071714 6.376220 8.740857 21 6 0 -0.238661 6.219861 10.101261 22 6 0 0.645798 5.601387 10.966831 23 6 0 1.875844 5.122914 10.486942 24 6 0 2.198858 5.276790 9.130320 25 6 0 1.304671 5.896113 8.273030 26 6 0 0.169349 9.633579 2.793549 27 6 0 1.243530 9.251492 1.988585 28 6 0 1.342895 9.736459 0.693251 29 6 0 0.407501 10.602443 0.147290 30 6 0 -0.664507 10.996224 0.941118 31 6 0 -0.760989 10.509918 2.234362 32 1 0 4.070440 12.227092 4.902442 33 1 0 0.090913 12.798558 3.829216 34 1 0 1.032252 7.882777 5.316678 35 1 0 -2.099200 8.953722 4.149160 36 1 0 -2.714897 7.264257 9.016303 37 1 0 -1.179145 6.595571 10.492161 38 1 0 0.396895 5.487935 12.016506 39 1 0 3.148663 4.907667 8.758188 40 1 0 1.552505 6.009617 7.223290 41 1 0 1.997010 8.581113 2.381951 42 1 0 0.521043 10.960551 -0.869254 43 1 0 -1.421874 11.678417 0.572223 44 1 0 -0.907441 10.855169 5.170767 45 1 0 0.181697 9.945548 6.231842 46 1 0 -0.407578 6.442096 3.701654 47 1 0 -2.179304 6.492771 3.644786 48 1 0 -1.228751 7.381420 2.443944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806450 0.000000 3 F 8.691923 5.427974 0.000000 4 O 4.669848 4.235445 4.791630 0.000000 5 N 5.390604 3.511946 5.527310 3.005299 0.000000 6 N 6.195260 4.786666 5.642217 3.102025 1.358620 7 N 7.521591 4.639955 5.517543 4.775981 2.198800 8 N 2.566950 5.242615 7.467047 2.832970 4.553445 9 N 9.351856 12.655716 13.353213 9.107002 10.522427 10 C 7.371401 5.257284 5.601378 4.200779 2.081948 11 C 6.333246 3.419294 5.444746 4.108378 1.349966 12 C 3.972822 2.954433 5.855854 2.424916 1.445252 13 C 4.000795 2.870336 4.883445 1.409424 2.497719 14 C 2.847089 3.040415 5.862303 2.442614 3.834651 15 C 3.767789 3.929552 5.584703 2.916126 5.039236 16 C 1.743190 4.193238 7.170866 2.972285 4.316133 17 C 1.712778 6.225662 9.545142 5.027340 5.968531 18 C 2.547734 6.283725 8.836640 4.141407 5.495330 19 C 8.185859 11.530380 12.433108 8.066880 9.504706 20 C 3.980548 7.573166 9.575692 4.831124 6.284294 21 C 4.689030 8.672824 10.953678 6.185111 7.344569 22 C 6.064043 9.901504 11.777611 7.072138 8.287373 23 C 6.766776 10.173365 11.375270 6.857085 8.319711 24 C 6.303009 9.258942 10.055471 5.665671 7.401123 25 C 4.991271 7.934408 9.086642 4.519661 6.333314 26 C 5.212551 2.375381 3.627740 2.352383 2.869719 27 C 6.393419 3.626856 2.350609 2.642178 3.596451 28 C 7.550400 4.080990 1.347046 4.027772 4.537792 29 C 7.772241 3.622119 2.354022 4.941208 4.900587 30 C 6.839034 2.350309 3.611550 4.792170 4.388093 31 C 5.521188 1.361281 4.067238 3.678920 3.379376 32 H 8.287210 6.308447 5.978294 4.876587 3.123479 33 H 6.262181 2.781464 5.684416 4.652406 2.134585 34 H 4.176963 4.772647 5.737394 0.973542 3.421712 35 H 2.827739 2.316061 6.167290 3.358814 4.033130 36 H 2.444854 7.112525 10.621202 6.089040 6.869072 37 H 4.402773 8.686771 11.475997 6.703909 7.605686 38 H 6.756450 10.767630 12.835859 8.107752 9.165016 39 H 7.133436 9.701759 9.904182 5.828815 7.705787 40 H 4.942608 7.310805 8.057529 3.620609 5.761548 41 H 6.559476 4.515542 2.591269 2.246989 3.837677 42 H 8.803296 4.510665 2.595922 5.984754 5.857781 43 H 7.264595 2.562310 4.511242 5.760903 5.065398 44 H 3.722549 2.353740 6.364816 3.362123 2.057700 45 H 3.608921 3.924593 6.695748 2.604298 2.064519 46 H 4.261687 4.762660 5.517314 2.577091 5.221299 47 H 3.561457 4.510440 6.540274 3.914629 5.947725 48 H 4.657931 3.647267 4.821330 3.282507 5.187669 6 7 8 9 10 6 N 0.000000 7 N 2.277339 0.000000 8 N 4.855868 6.720768 0.000000 9 N 9.880073 12.119592 7.633396 0.000000 10 C 1.326660 1.359379 6.163141 10.952296 0.000000 11 C 2.215237 1.322381 5.802333 11.828200 2.082996 12 C 2.447467 3.601514 3.329958 10.004713 3.473954 13 C 3.207072 4.407237 2.986664 10.046554 4.215783 14 C 4.649036 5.827227 2.475153 10.053284 5.715082 15 C 5.695343 6.873451 3.149678 10.342633 6.713811 16 C 4.968961 6.487197 1.306935 8.894885 6.191817 17 C 6.459009 8.140204 2.311140 7.761825 7.728962 18 C 5.744073 7.660460 1.378912 6.863047 7.061543 19 C 8.941021 11.188845 6.481601 1.169066 10.067035 20 C 6.237361 8.343970 2.458080 5.399325 7.546237 21 C 7.285851 9.360322 3.740118 4.834659 8.561096 22 C 8.038761 10.193980 4.881402 3.513952 9.270468 23 C 7.881692 10.123029 5.089522 2.593178 9.076925 24 C 6.922067 9.191170 4.239570 3.515745 8.124670 25 C 6.038911 8.263249 2.856008 4.837375 7.312438 26 C 3.643327 4.128005 4.446643 11.409451 4.248079 27 C 3.952205 4.385673 5.226608 11.642082 4.357500 28 C 4.919032 4.777771 6.574971 12.974480 5.004512 29 C 5.552728 4.951028 7.235622 14.029488 5.519014 30 C 5.332306 4.711101 6.699488 13.846394 5.424546 31 C 4.435306 4.291606 5.366300 12.599274 4.814637 32 H 2.100170 2.148739 6.885761 10.973157 1.081388 33 H 3.241925 2.153457 6.144726 12.585825 3.145405 34 H 3.443801 5.363198 2.010167 8.228183 4.679958 35 H 5.082802 5.897963 3.324709 10.952829 6.025174 36 H 7.347265 9.004097 3.354549 7.716397 8.599016 37 H 7.700453 9.645711 4.088897 5.638207 8.961802 38 H 8.930669 11.043790 5.844186 3.493944 10.136375 39 H 7.083310 9.356737 4.875637 3.497664 8.213102 40 H 5.453222 7.657472 2.495835 5.652336 6.713623 41 H 3.856529 4.717760 4.988210 10.872113 4.372457 42 H 6.461461 5.622869 8.310405 15.044997 6.277131 43 H 6.113457 5.232416 7.451120 14.734179 6.123339 44 H 3.296966 3.924196 3.825350 10.738961 4.120964 45 H 2.625344 4.224173 2.732633 9.029334 3.830976 46 H 5.624485 7.047593 2.957875 9.607908 6.689344 47 H 6.661473 7.842795 3.453846 10.519083 7.715632 48 H 5.895639 6.772232 4.157439 11.301437 6.752266 11 12 13 14 15 11 C 0.000000 12 C 2.516258 0.000000 13 C 3.426981 1.551521 0.000000 14 C 4.709272 2.536422 1.563962 0.000000 15 C 5.857751 3.902213 2.550598 1.528007 0.000000 16 C 5.396134 2.910336 2.515275 1.500154 2.483932 17 C 7.100319 4.665257 4.790994 3.907858 4.701172 18 C 6.752494 4.300272 4.268124 3.664738 4.344837 19 C 10.824676 8.918034 8.954615 8.915426 9.236539 20 C 7.604642 5.292609 5.291680 4.925254 5.461601 21 C 8.635593 6.386894 6.566373 6.147950 6.742718 22 C 9.596708 7.465735 7.634555 7.344872 7.855245 23 C 9.653522 7.627924 7.655984 7.542655 7.914058 24 C 8.744705 6.740445 6.597660 6.588672 6.859768 25 C 7.682931 5.526102 5.331754 5.225053 5.556365 26 C 3.245936 2.521867 1.519403 2.531633 3.014466 27 C 3.883105 3.605624 2.533138 3.606123 3.647275 28 C 4.445548 4.741523 3.805397 4.755032 4.661651 29 C 4.505341 5.089110 4.347356 5.119209 5.140550 30 C 3.956263 4.385202 3.843008 4.429214 4.714294 31 C 3.284803 3.094345 2.554122 3.136390 3.689767 32 H 3.126839 4.462890 5.114043 6.634958 7.550360 33 H 1.081906 2.836884 3.688107 4.728243 5.888615 34 H 4.666308 2.635002 1.925443 2.499084 3.044800 35 H 4.665970 2.759865 2.164419 1.094640 2.151880 36 H 7.970216 5.605991 5.843129 4.944185 5.711550 37 H 8.835390 6.575815 6.874485 6.320228 7.015873 38 H 10.448208 8.352244 8.609760 8.280076 8.829044 39 H 9.027689 7.177271 6.925976 7.062039 7.208235 40 H 7.096502 4.991438 4.580995 4.591887 4.798207 41 H 4.366883 3.856993 2.731051 3.843260 3.763799 42 H 5.321556 6.136770 5.430819 6.169838 6.107978 43 H 4.457053 5.054893 4.690577 5.111398 5.450647 44 H 2.659827 1.092134 2.190318 2.686073 4.147543 45 H 3.295732 1.092664 2.170818 2.845032 4.221594 46 H 6.168394 4.191459 2.778777 2.164664 1.092453 47 H 6.761729 4.700900 3.506849 2.170570 1.092352 48 H 5.798550 4.238806 2.807420 2.169646 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430124 0.000000 18 C 2.226875 1.375336 0.000000 19 C 7.735016 6.606697 5.693983 0.000000 20 C 3.590475 2.532627 1.463770 4.230261 0.000000 21 C 4.723097 3.010715 2.499012 3.714598 1.404094 22 C 5.977689 4.391887 3.769426 2.450898 2.425881 23 C 6.326918 5.207664 4.269873 1.424113 2.806149 24 C 5.537406 4.951563 3.761032 2.451351 2.425936 25 C 4.153574 3.775850 2.485085 3.716281 1.403406 26 C 3.852324 6.212167 5.755847 10.343455 6.781622 27 C 4.873567 7.236565 6.587186 10.638872 7.431925 28 C 6.124165 8.520643 7.937103 11.989071 8.813120 29 C 6.565295 8.951103 8.559970 13.004749 9.582438 30 C 5.851566 8.152266 7.944974 12.773347 9.095185 31 C 4.507555 6.787441 6.584058 11.507692 7.753408 32 H 7.056963 8.507835 7.740476 10.170319 8.059525 33 H 5.518777 7.246843 7.083343 11.545532 8.085234 34 H 2.499448 4.261487 3.254178 7.163626 3.862299 35 H 2.115332 4.248116 4.326680 9.801129 5.695618 36 H 3.489103 1.080449 2.218592 6.601570 2.937631 37 H 4.833327 2.705006 2.725786 4.580500 2.163291 38 H 6.867832 5.049308 4.643882 2.672601 3.409497 39 H 6.178505 5.896212 4.631604 2.673852 3.409481 40 H 3.770211 4.055319 2.686402 4.591468 2.151779 41 H 4.905254 7.166944 6.337456 9.912333 7.000286 42 H 7.629592 10.017281 9.638262 14.034332 10.657027 43 H 6.491887 8.693161 8.630853 13.643508 9.852446 44 H 3.087430 4.704313 4.657607 9.628720 5.810789 45 H 2.635437 3.934290 3.485056 7.940204 4.364328 46 H 2.767035 4.827829 4.182984 8.539219 5.062374 47 H 2.709152 4.544819 4.408941 9.405594 5.572307 48 H 3.437283 5.731428 5.399257 10.211846 6.507899 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426959 1.403011 0.000000 25 C 2.414356 2.788825 2.413603 1.384946 0.000000 26 C 8.076051 9.126233 9.080006 7.953312 6.729214 27 C 8.786534 9.710275 9.469268 8.228929 7.124363 28 C 10.167519 11.096451 10.839060 9.581516 8.497221 29 C 10.895232 11.921821 11.793628 10.595582 9.433033 30 C 10.339400 11.460196 11.492254 10.391044 9.145804 31 C 8.975830 10.115768 10.201852 9.148801 7.875257 32 H 9.037859 9.612750 9.299045 8.347722 7.687108 33 H 9.095406 10.151489 10.316337 9.440451 8.298460 34 H 5.222331 6.105598 5.921159 4.764032 3.572263 35 H 6.809046 8.077983 8.404971 7.536914 6.159677 36 H 2.898213 4.226579 5.274754 5.301698 4.310591 37 H 1.085574 2.131697 3.391416 3.873590 3.403400 38 H 2.146581 1.084731 2.158725 3.409065 3.873536 39 H 3.872940 3.409352 2.157542 1.084833 2.147722 40 H 3.396351 3.873354 3.397384 2.142795 1.084555 41 H 8.376245 9.187204 8.812758 7.516633 6.511019 42 H 11.975119 12.993426 12.840431 11.623754 10.480647 43 H 11.045288 12.216933 12.334959 11.284128 10.008572 44 H 6.800229 7.975534 8.298623 7.513019 6.253776 45 H 5.387935 6.442612 6.650850 5.853837 4.671771 46 H 6.405692 7.389127 7.279725 6.133666 4.911963 47 H 6.747344 7.898615 8.070677 7.123060 5.823635 48 H 7.807945 8.906293 8.912305 7.802922 6.527067 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408121 1.386708 0.000000 29 C 2.828091 2.431950 1.386709 0.000000 30 C 2.446143 2.789603 2.382879 1.390837 0.000000 31 C 1.395059 2.379525 2.720219 2.393700 1.385020 32 H 5.137338 5.033505 5.600004 6.218366 6.294985 33 H 3.331043 4.159101 4.558310 4.298806 3.487144 34 H 3.189998 3.604749 4.990863 5.874476 5.631879 35 H 2.728773 3.991315 4.940041 5.001679 4.064688 36 H 7.256392 8.307048 9.583874 9.977587 9.129089 37 H 8.385497 9.232230 10.594551 11.206642 10.528676 38 H 10.114399 10.744316 12.130992 12.924263 12.414992 39 H 8.172361 8.265946 9.571899 10.681386 10.616844 40 H 5.888024 6.165010 7.521615 8.513216 8.321482 41 H 2.148823 1.082532 2.148115 3.406761 3.872006 42 H 3.911607 3.407362 2.148316 1.083741 2.164313 43 H 3.412864 3.873038 3.380798 2.164463 1.084009 44 H 2.881480 4.162300 5.134557 5.198872 4.238967 45 H 3.452439 4.428818 5.662870 6.124074 5.460013 46 H 3.367946 3.681503 4.792439 5.532300 5.331665 47 H 4.013159 4.697800 5.624851 5.984433 5.466764 48 H 2.673786 3.133160 3.901859 4.280996 3.955207 31 32 33 34 35 31 C 0.000000 32 H 5.780142 0.000000 33 H 2.916705 4.161132 0.000000 34 H 4.429250 5.317447 5.221452 0.000000 35 H 2.806957 7.024731 4.436409 3.509417 0.000000 36 H 7.768320 9.359186 8.087454 5.301972 5.188685 37 H 9.148127 9.514049 9.191568 5.773457 6.829425 38 H 11.056733 10.465231 10.980462 7.143293 8.951944 39 H 9.446212 8.324088 9.793404 5.017417 8.071788 40 H 7.105939 7.098121 7.729535 2.722969 5.608295 41 H 3.368773 4.893378 4.849188 3.167184 4.476695 42 H 3.388083 6.893099 5.063487 6.928187 6.006456 43 H 2.136554 7.015508 3.761814 6.552821 4.547220 44 H 2.960257 5.170441 2.563831 3.552296 2.465659 45 H 4.145723 4.700539 3.731021 2.411637 3.244037 46 H 4.338781 7.413549 6.377254 2.599418 3.061063 47 H 4.487581 8.574580 6.704539 3.878328 2.513381 48 H 3.170209 7.589873 5.745074 3.689999 2.477413 36 37 38 39 40 36 H 0.000000 37 H 2.232450 0.000000 38 H 4.673306 2.456499 0.000000 39 H 6.324671 4.958387 4.304134 0.000000 40 H 4.795804 4.300090 4.958075 2.473444 0.000000 41 H 8.243227 8.933412 10.244645 7.448283 5.499885 42 H 11.038937 12.289241 14.000276 11.671737 9.542794 43 H 9.615570 11.148965 13.137793 11.564726 9.231409 44 H 5.563244 6.821674 8.796171 8.043280 5.808921 45 H 4.830403 5.587893 7.306090 6.369109 4.284114 46 H 5.851936 6.835925 8.407994 6.369448 4.053503 47 H 5.453003 6.920797 8.816586 7.552925 5.192834 48 H 6.739306 8.086644 9.892520 8.071610 5.697313 41 42 43 44 45 41 H 0.000000 42 H 4.290750 0.000000 43 H 4.955519 2.523512 0.000000 44 H 4.624355 6.207538 4.699892 0.000000 45 H 4.469754 7.181292 6.132338 1.771867 0.000000 46 H 3.478369 6.493995 6.183946 4.677967 4.361568 47 H 4.837098 6.901412 6.074970 4.793409 4.918216 48 H 3.442186 5.181625 4.690929 4.427837 4.786678 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771578 1.770668 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420612 0.0696826 0.0645519 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5906801844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000205 -0.000072 0.000059 Rot= 1.000000 0.000002 0.000002 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1389. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3525 3312. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1389. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2497 545. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001120 -0.000000270 0.000002465 2 9 -0.000002396 0.000001011 0.000001668 3 9 -0.000003425 0.000000923 -0.000000725 4 8 -0.000000904 -0.000000813 0.000000092 5 7 0.000001825 0.000000023 0.000000498 6 7 0.000001223 0.000000084 0.000001511 7 7 -0.000001159 0.000001398 0.000001396 8 7 0.000000529 -0.000000013 0.000000336 9 7 0.000003444 -0.000001031 -0.000001709 10 6 -0.000002382 -0.000000983 -0.000003225 11 6 -0.000001013 0.000001273 -0.000002517 12 6 0.000000770 0.000000151 0.000000331 13 6 0.000000495 -0.000000601 0.000001323 14 6 -0.000001949 -0.000000874 0.000000584 15 6 -0.000000238 -0.000000215 0.000001157 16 6 -0.000000603 -0.000002502 -0.000000666 17 6 0.000001835 -0.000000641 0.000001473 18 6 0.000000107 -0.000000540 0.000001268 19 6 0.000004436 -0.000000008 -0.000001414 20 6 0.000001872 -0.000000571 0.000000312 21 6 0.000002819 -0.000000732 -0.000000235 22 6 0.000002636 -0.000000470 -0.000000723 23 6 0.000001679 -0.000000407 -0.000001455 24 6 0.000001620 -0.000000188 -0.000001691 25 6 0.000001739 0.000000170 -0.000000613 26 6 -0.000000298 0.000000694 -0.000000702 27 6 -0.000001361 0.000001048 -0.000000203 28 6 -0.000000980 0.000000597 -0.000001254 29 6 -0.000002464 0.000000134 0.000000003 30 6 -0.000002830 0.000000496 0.000001372 31 6 -0.000001277 0.000000100 0.000000042 32 1 -0.000000643 0.000000372 -0.000001037 33 1 -0.000001715 0.000000508 0.000001087 34 1 -0.000000141 0.000001618 -0.000001716 35 1 -0.000000868 -0.000000255 0.000001739 36 1 0.000001801 -0.000000721 0.000001656 37 1 0.000002098 -0.000000412 0.000000622 38 1 0.000003367 -0.000000738 -0.000000151 39 1 0.000001935 -0.000000206 -0.000001840 40 1 0.000001046 -0.000000200 -0.000000945 41 1 -0.000001790 0.000000527 -0.000000977 42 1 -0.000003166 0.000000498 0.000000117 43 1 -0.000002649 0.000000293 0.000001161 44 1 -0.000001492 0.000000641 0.000000957 45 1 0.000000732 0.000000403 -0.000000797 46 1 -0.000001011 0.000000113 -0.000000145 47 1 -0.000000926 0.000000017 0.000000825 48 1 -0.000001446 0.000000300 0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004436 RMS 0.000001377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004769 RMS 0.000000687 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 DE= -1.48D-10 DEPred=-1.17D-09 R= 1.26D-01 Trust test= 1.26D-01 RLast= 8.67D-04 DXMaxT set to 9.88D-02 ITU= 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00166 0.00232 0.00304 0.00491 0.00623 Eigenvalues --- 0.00735 0.00844 0.01040 0.01223 0.01520 Eigenvalues --- 0.01671 0.01819 0.01863 0.01961 0.02012 Eigenvalues --- 0.02046 0.02118 0.02129 0.02143 0.02170 Eigenvalues --- 0.02189 0.02206 0.02214 0.02216 0.02229 Eigenvalues --- 0.02236 0.02240 0.02261 0.02301 0.02362 Eigenvalues --- 0.02529 0.02863 0.03840 0.04309 0.04572 Eigenvalues --- 0.05013 0.05244 0.05345 0.05519 0.05598 Eigenvalues --- 0.05696 0.05801 0.06285 0.06599 0.06775 Eigenvalues --- 0.07674 0.08260 0.08674 0.09154 0.12177 Eigenvalues --- 0.13077 0.14809 0.15298 0.15632 0.15725 Eigenvalues --- 0.15940 0.15979 0.15990 0.16005 0.16008 Eigenvalues --- 0.16018 0.16043 0.16120 0.16354 0.17802 Eigenvalues --- 0.18835 0.19219 0.20271 0.20930 0.21315 Eigenvalues --- 0.21901 0.22200 0.22685 0.23178 0.23380 Eigenvalues --- 0.23622 0.24406 0.24738 0.24766 0.24880 Eigenvalues --- 0.25064 0.25203 0.25457 0.26526 0.26606 Eigenvalues --- 0.28620 0.29345 0.30293 0.30558 0.30975 Eigenvalues --- 0.32725 0.33022 0.33487 0.34314 0.34442 Eigenvalues --- 0.34494 0.34576 0.34718 0.35160 0.35324 Eigenvalues --- 0.35398 0.35411 0.35499 0.35505 0.35516 Eigenvalues --- 0.35890 0.35994 0.36092 0.36511 0.36780 Eigenvalues --- 0.37857 0.38928 0.39316 0.41604 0.42237 Eigenvalues --- 0.42513 0.43167 0.43807 0.45081 0.45570 Eigenvalues --- 0.45874 0.46654 0.47003 0.47168 0.48012 Eigenvalues --- 0.48620 0.49061 0.49650 0.50039 0.50573 Eigenvalues --- 0.51524 0.51993 0.52982 0.54682 0.56985 Eigenvalues --- 0.62164 0.62901 1.27157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-4.18601030D-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. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56331 0.33153 0.10516 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009850 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 3.29415 0.00000 -0.00000 0.00000 0.00000 3.29415 R2 3.23668 -0.00000 -0.00000 0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00001 -0.00000 0.00000 2.57245 R4 2.54555 -0.00000 -0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 -0.00000 -0.00000 -0.00000 2.66342 R6 1.83973 -0.00000 -0.00000 0.00000 -0.00000 1.83972 R7 2.56742 0.00000 -0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 -0.00000 0.00000 -0.00000 2.50702 R11 2.56885 0.00000 -0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 -0.00000 0.00000 2.46975 R14 2.60577 0.00000 -0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 -0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 -0.00000 0.00000 0.00000 2.93195 R19 2.06383 0.00000 0.00000 -0.00000 0.00000 2.06384 R20 2.06484 -0.00000 -0.00000 0.00000 -0.00000 2.06483 R21 2.95546 0.00000 0.00002 0.00000 0.00002 2.95548 R22 2.87126 0.00000 -0.00000 0.00001 0.00001 2.87126 R23 2.88751 0.00000 -0.00000 0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 -0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 -0.00000 0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 -0.00000 0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 -0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76613 -0.00000 0.00000 -0.00000 0.00000 2.76613 R32 2.69118 0.00000 0.00000 -0.00000 0.00000 2.69119 R33 2.65335 -0.00000 -0.00000 0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 -0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 -0.00000 -0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 0.00000 -0.00000 0.00000 0.00000 2.05004 R42 2.04951 0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 0.00000 0.00000 -0.00000 0.00000 2.63739 R44 2.63628 0.00000 -0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 -0.00000 0.00000 0.00000 2.62050 R46 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 -0.00000 0.00000 0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 0.00000 2.04797 R50 2.61731 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-0.00000 0.00002 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D100 0.00433 0.00000 0.00000 0.00000 0.00000 0.00433 D101 -3.12286 -0.00000 -0.00002 -0.00000 -0.00002 -3.12288 D102 0.01382 -0.00000 -0.00001 -0.00000 -0.00001 0.01381 D103 -0.00628 -0.00000 -0.00001 -0.00000 -0.00001 -0.00629 D104 3.13040 0.00000 0.00000 -0.00000 0.00000 3.13040 D105 0.00790 0.00000 0.00002 0.00000 0.00002 0.00792 D106 3.12244 0.00000 0.00002 0.00000 0.00002 3.12246 D107 -3.10821 0.00000 0.00001 0.00000 0.00001 -3.10820 D108 0.00633 0.00000 0.00001 0.00000 0.00001 0.00634 D109 -3.14078 0.00000 0.00001 0.00000 0.00001 -3.14078 D110 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 -0.00001 0.00000 -0.00001 0.00576 D112 -3.13540 -0.00000 -0.00001 0.00000 -0.00001 -3.13542 D113 -3.13703 -0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 -0.00000 0.00000 -0.00000 0.00000 -0.00090 D115 0.00414 0.00000 0.00001 0.00000 0.00001 0.00415 D116 3.14026 0.00000 0.00001 -0.00000 0.00001 3.14027 D117 -0.00417 -0.00000 -0.00000 -0.00000 -0.00001 -0.00418 D118 3.13156 -0.00000 -0.00000 -0.00000 -0.00000 3.13155 D119 -3.14022 -0.00000 -0.00001 0.00000 -0.00000 -3.14023 D120 -0.00450 -0.00000 -0.00000 0.00000 -0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 -0.00000 -0.00001 0.00000 -0.00001 -0.00108 D123 -0.02206 -0.00000 -0.00000 0.00000 -0.00000 -0.02206 D124 -3.13693 -0.00000 -0.00001 0.00000 -0.00001 -3.13694 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000446 0.000006 NO RMS Displacement 0.000099 0.000004 NO Predicted change in Energy=-4.507685D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890275 8.119142 6.732518 2 9 0 -1.803773 10.940501 2.996050 3 9 0 2.389821 9.349986 -0.061231 4 8 0 1.184739 8.320886 4.460772 5 7 0 1.092981 11.284482 4.951497 6 7 0 2.380356 11.051872 5.318113 7 7 0 2.220260 12.969406 4.100035 8 7 0 -0.463669 7.306937 6.529710 9 7 0 3.539814 3.964061 12.103405 10 6 0 3.003852 12.093684 4.783411 11 6 0 1.024073 12.419376 4.223706 12 6 0 0.045825 10.324108 5.215891 13 6 0 0.056650 9.131729 4.223249 14 6 0 -1.257238 8.303654 4.407636 15 6 0 -1.270197 7.079252 3.493592 16 6 0 -1.411895 7.883536 5.839435 17 6 0 -2.157582 7.392682 8.099641 18 6 0 -0.862688 7.023905 7.818926 19 6 0 2.790184 4.486675 11.374265 20 6 0 0.071713 6.376191 8.740873 21 6 0 -0.238646 6.219868 10.101284 22 6 0 0.645796 5.601357 10.966846 23 6 0 1.875806 5.122810 10.486940 24 6 0 2.198803 5.276649 9.130309 25 6 0 1.304635 5.896010 8.273028 26 6 0 0.169394 9.633575 2.793552 27 6 0 1.243575 9.251475 1.988594 28 6 0 1.342934 9.736410 0.693246 29 6 0 0.407532 10.602372 0.147267 30 6 0 -0.664472 10.996175 0.941092 31 6 0 -0.760946 10.509904 2.234349 32 1 0 4.070349 12.227328 4.902261 33 1 0 0.090717 12.798649 3.829344 34 1 0 1.032278 7.882796 5.316701 35 1 0 -2.099173 8.953714 4.149171 36 1 0 -2.714828 7.264424 9.016373 37 1 0 -1.179103 6.595635 10.492196 38 1 0 0.396907 5.487933 12.016527 39 1 0 3.148580 4.907467 8.758165 40 1 0 1.552453 6.009485 7.223281 41 1 0 1.997055 8.581104 2.381971 42 1 0 0.521066 10.960448 -0.869289 43 1 0 -1.421844 11.678355 0.572182 44 1 0 -0.907444 10.855150 5.170796 45 1 0 0.181770 9.945580 6.231839 46 1 0 -0.407546 6.442085 3.701687 47 1 0 -2.179270 6.492773 3.644787 48 1 0 -1.228690 7.381413 2.443963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806428 0.000000 3 F 8.691917 5.427978 0.000000 4 O 4.669826 4.235446 4.791637 0.000000 5 N 5.390524 3.511877 5.527342 3.005351 0.000000 6 N 6.195240 4.786577 5.642149 3.102066 1.358620 7 N 7.521476 4.639837 5.517706 4.776105 2.198798 8 N 2.566949 5.242654 7.467058 2.832992 4.553546 9 N 9.351853 12.655771 13.353241 9.107037 10.522611 10 C 7.371346 5.257162 5.601381 4.200866 2.081944 11 C 6.333110 3.419200 5.444916 4.108484 1.349967 12 C 3.972747 2.954428 5.855873 2.424919 1.445254 13 C 4.000767 2.870339 4.883451 1.409422 2.497733 14 C 2.847093 3.040433 5.862305 2.442616 3.834664 15 C 3.767847 3.929566 5.584687 2.916128 5.039251 16 C 1.743192 4.193261 7.170870 2.972287 4.316164 17 C 1.712778 6.225660 9.545143 5.027329 5.968508 18 C 2.547732 6.283749 8.836648 4.141414 5.495390 19 C 8.185856 11.530429 12.433127 8.066908 9.504874 20 C 3.980545 7.573200 9.575704 4.831141 6.284400 21 C 4.689026 8.672851 10.953684 6.185117 7.344648 22 C 6.064039 9.901537 11.777620 7.072149 8.287480 23 C 6.766773 10.173409 11.375286 6.857110 8.319865 24 C 6.303005 9.258993 10.055494 5.665710 7.401309 25 C 4.991268 7.934456 9.086664 4.519700 6.333483 26 C 5.212537 2.375384 3.627741 2.352383 2.869710 27 C 6.393412 3.626859 2.350610 2.642182 3.596468 28 C 7.550393 4.080994 1.347045 4.027777 4.537808 29 C 7.772226 3.622122 2.354021 4.941211 4.900586 30 C 6.839016 2.350311 3.611550 4.792171 4.388064 31 C 5.521170 1.361283 4.067238 3.678920 3.379335 32 H 8.287178 6.308318 5.978254 4.876673 3.123476 33 H 6.261990 2.781400 5.684693 4.652521 2.134587 34 H 4.176940 4.772648 5.737397 0.973540 3.421772 35 H 2.827726 2.316089 6.167300 3.358816 4.033119 36 H 2.444855 7.112513 10.621200 6.089025 6.869024 37 H 4.402767 8.686787 11.475996 6.703903 7.605722 38 H 6.756447 10.767659 12.835864 8.107758 9.165106 39 H 7.133434 9.701818 9.904213 5.828866 7.706006 40 H 4.942603 7.310858 8.057558 3.620668 5.761745 41 H 6.559472 4.515544 2.591270 2.246995 3.837716 42 H 8.803281 4.510668 2.595919 5.984757 5.857784 43 H 7.264574 2.562310 4.511242 5.760903 5.065360 44 H 3.722410 2.353765 6.364871 3.362121 2.057698 45 H 3.608880 3.924611 6.695741 2.604276 2.064520 46 H 4.261737 4.762680 5.517310 2.577106 5.221342 47 H 3.561557 4.510448 6.540247 3.914638 5.947738 48 H 4.657984 3.647277 4.821297 3.282495 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856025 6.720889 0.000000 9 N 9.880364 12.119876 7.633398 0.000000 10 C 1.326660 1.359378 6.163295 10.952641 0.000000 11 C 2.215242 1.322381 5.802419 11.828396 2.082996 12 C 2.447473 3.601514 3.330019 10.004799 3.473955 13 C 3.207068 4.407284 2.986698 10.046596 4.215799 14 C 4.649060 5.827251 2.475156 10.053290 5.715105 15 C 5.695359 6.873498 3.149658 10.342606 6.713840 16 C 4.969033 6.487228 1.306935 8.894888 6.191878 17 C 6.459059 8.140160 2.311142 7.761822 7.728985 18 C 5.744207 7.660529 1.378913 6.863048 7.061668 19 C 8.941294 11.189100 6.481601 1.169066 10.067353 20 C 6.237556 8.344107 2.458081 5.399325 7.546435 21 C 7.286025 9.360421 3.740120 4.834657 8.561267 22 C 8.038968 10.194125 4.881403 3.513950 9.270686 23 C 7.881949 10.123254 5.089520 2.593180 9.077214 24 C 6.922355 9.191443 4.239568 3.515750 8.124998 25 C 6.039173 8.263485 2.856006 4.837379 7.312724 26 C 3.643258 4.128041 4.446672 11.409491 4.248039 27 C 3.952138 4.385784 5.226629 11.642116 4.357491 28 C 4.918950 4.777884 6.574988 12.974514 5.004482 29 C 5.552633 4.951082 7.235639 14.029526 5.518943 30 C 5.332203 4.711076 6.699511 13.846439 5.424440 31 C 4.435212 4.291564 5.366330 12.599320 4.814539 32 H 2.100168 2.148738 6.885938 10.973582 1.081388 33 H 3.241930 2.153459 6.144772 12.585956 3.145406 34 H 3.443886 5.363318 2.010190 8.228218 4.680072 35 H 5.082801 5.897940 3.324713 10.952837 6.025159 36 H 7.347298 9.004015 3.354551 7.716392 8.599013 37 H 7.700580 9.645743 4.088899 5.638204 8.961913 38 H 8.930859 11.043908 5.844187 3.493938 10.136572 39 H 7.083631 9.357073 4.875634 3.497672 8.213485 40 H 5.453508 7.657750 2.495830 5.652342 6.713941 41 H 3.856494 4.717919 4.988227 10.872142 4.372502 42 H 6.461367 5.622931 8.310418 15.045035 6.277059 43 H 6.113351 5.232349 7.451143 14.734228 6.123212 44 H 3.296973 3.924174 3.825362 10.739007 4.120956 45 H 2.625368 4.224163 2.732719 9.029414 3.830985 46 H 5.624532 7.047693 2.957843 9.607868 6.689420 47 H 6.661500 7.842824 3.453829 10.519055 7.715661 48 H 5.895610 6.772260 4.157420 11.301405 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427029 1.551523 0.000000 14 C 4.709286 2.536431 1.563972 0.000000 15 C 5.857786 3.902219 2.550605 1.528006 0.000000 16 C 5.396143 2.910351 2.515286 1.500155 2.483934 17 C 7.100243 4.665220 4.790984 3.907863 4.701211 18 C 6.752524 4.300294 4.268138 3.664742 4.344841 19 C 10.824850 8.918111 8.954651 8.915429 9.236512 20 C 7.604727 5.292657 5.291705 4.925258 5.461591 21 C 8.635640 6.386922 6.566387 6.147953 6.742717 22 C 9.596792 7.465777 7.634575 7.344875 7.855236 23 C 9.653674 7.627994 7.656016 7.542657 7.914033 24 C 8.744901 6.740536 6.597704 6.588673 6.859731 25 C 7.683100 5.526187 5.331797 5.225055 5.556333 26 C 3.245998 2.521871 1.519406 2.531646 3.014472 27 C 3.883233 3.605633 2.533143 3.606132 3.647276 28 C 4.445687 4.741540 3.805402 4.755037 4.661639 29 C 4.505440 5.089127 4.347360 5.119209 5.140529 30 C 3.956292 4.385214 3.843010 4.429217 4.714280 31 C 3.284801 3.094349 2.554124 3.136402 3.689769 32 H 3.126838 4.462892 5.114056 6.634987 7.550394 33 H 1.081907 2.836879 3.688173 4.728254 5.888660 34 H 4.666397 2.635006 1.925441 2.499081 3.044799 35 H 4.665944 2.759871 2.164428 1.094640 2.151881 36 H 7.970104 5.605937 5.843112 4.944191 5.711599 37 H 8.835378 6.575816 6.874486 6.320230 7.015885 38 H 10.448268 8.352275 8.609774 8.280079 8.829041 39 H 9.027936 7.177381 6.926030 7.062041 7.208188 40 H 7.096713 4.991544 4.581051 4.591887 4.798159 41 H 4.367038 3.857002 2.731056 3.843269 3.763800 42 H 5.321662 6.136791 5.430823 6.169834 6.107949 43 H 4.457045 5.054905 4.690579 5.111399 5.450630 44 H 2.659801 1.092136 2.190320 2.686057 4.147530 45 H 3.295715 1.092664 2.170816 2.845062 4.221615 46 H 6.168472 4.191475 2.778793 2.164666 1.092452 47 H 6.761744 4.700909 3.506857 2.170569 1.092352 48 H 5.798578 4.238801 2.807413 2.169644 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735017 6.606695 5.693983 0.000000 20 C 3.590477 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010711 2.499012 3.714599 1.404093 22 C 5.977691 4.391883 3.769425 2.450899 2.425880 23 C 6.326918 5.207661 4.269872 1.424114 2.806148 24 C 5.537405 4.951561 3.761030 2.451353 2.425935 25 C 4.153574 3.775849 2.485084 3.716282 1.403406 26 C 3.852338 6.212165 5.755863 10.343489 6.781646 27 C 4.873577 7.236565 6.587199 10.638898 7.431944 28 C 6.124172 8.520643 7.937113 11.989096 8.813136 29 C 6.565299 8.951099 8.559979 13.004779 9.582455 30 C 5.851574 8.152261 7.944987 12.773384 9.095208 31 C 4.507570 6.787438 6.584075 11.507731 7.753435 32 H 7.057040 8.507888 7.740633 10.170711 8.059766 33 H 5.518753 7.246707 7.083320 11.545643 8.085261 34 H 2.499447 4.261476 3.254185 7.163655 3.862318 35 H 2.115330 4.248111 4.326680 9.801134 5.695621 36 H 3.489107 1.080449 2.218592 6.601568 2.937630 37 H 4.833329 2.705000 2.725786 4.580502 2.163291 38 H 6.867835 5.049305 4.643882 2.672601 3.409496 39 H 6.178504 5.896211 4.631603 2.673854 3.409481 40 H 3.770206 4.055317 2.686400 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912354 7.000302 42 H 7.629594 10.017276 9.638270 14.034360 10.657042 43 H 6.491894 8.693155 8.630866 13.643549 9.852470 44 H 3.087399 4.704217 4.657578 9.628756 5.810789 45 H 2.635483 3.934277 3.485100 7.940278 4.364390 46 H 2.767031 4.827863 4.182980 8.539178 5.062354 47 H 2.709163 4.544890 4.408959 9.405569 5.572307 48 H 3.437284 5.731463 5.399259 10.211815 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383470 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384945 0.000000 26 C 8.076066 9.126252 9.080036 7.953351 6.729252 27 C 8.786544 9.710289 9.469291 8.228961 7.124394 28 C 10.167529 11.096465 10.839082 9.581545 8.497249 29 C 10.895244 11.921838 11.793654 10.595614 9.433061 30 C 10.339417 11.460219 11.492286 10.391082 9.145838 31 C 8.975850 10.115793 10.201887 9.148843 7.875296 32 H 9.038077 9.613025 9.299399 8.348114 7.687446 33 H 9.095387 10.151505 10.316425 9.440590 8.298575 34 H 5.222338 6.105610 5.921185 4.764072 3.572306 35 H 6.809047 8.077985 8.404974 7.536918 6.159680 36 H 2.898208 4.226574 5.274751 5.301697 4.310591 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146581 1.084731 2.158726 3.409066 3.873536 39 H 3.872940 3.409353 2.157542 1.084834 2.147722 40 H 3.396350 3.873355 3.397384 2.142796 1.084555 41 H 8.376252 9.187213 8.812776 7.516661 6.511047 42 H 11.975130 12.993442 12.840455 11.623783 10.480672 43 H 11.045307 12.216958 12.334994 11.284168 10.008607 44 H 6.800209 7.975530 8.298649 7.513067 6.253815 45 H 5.387976 6.442662 6.650921 5.853927 4.671862 46 H 6.405681 7.389106 7.279687 6.133615 4.911916 47 H 6.747359 7.898618 8.070656 7.123021 5.823601 48 H 7.807941 8.906281 8.912276 7.802882 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386708 0.000000 29 C 2.828092 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385020 32 H 5.137281 5.033468 5.599935 6.218254 6.294849 33 H 3.331179 4.159313 4.558560 4.299035 3.487295 34 H 3.189997 3.604750 4.990864 5.874475 5.631877 35 H 2.728792 3.991330 4.940054 5.001688 4.064700 36 H 7.256384 8.307045 9.583871 9.977578 9.129079 37 H 8.385502 9.232232 10.594553 11.206646 10.528684 38 H 10.114415 10.744326 12.131002 12.924278 12.415012 39 H 8.172408 8.265987 9.571936 10.681426 10.616890 40 H 5.888071 6.165051 7.521650 8.513250 8.321522 41 H 2.148823 1.082532 2.148114 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881512 4.162339 5.134612 5.198933 4.239024 45 H 3.452436 4.428807 5.662867 6.124081 5.460025 46 H 3.367964 3.681517 4.792440 5.532291 5.331663 47 H 4.013161 4.697796 5.624829 5.984396 5.466736 48 H 2.673777 3.133144 3.901829 4.280959 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780027 0.000000 33 H 2.916795 4.161133 0.000000 34 H 4.429248 5.317573 5.221530 0.000000 35 H 2.806978 7.024720 4.436376 3.509413 0.000000 36 H 7.768310 9.359217 8.087273 5.301958 5.188678 37 H 9.148136 9.514204 9.191486 5.773451 6.829424 38 H 11.056755 10.465486 10.980450 7.143300 8.951946 39 H 9.446262 8.324543 9.793598 5.017469 8.071794 40 H 7.105985 7.098485 7.729697 2.723035 5.608298 41 H 3.368772 4.893400 4.849402 3.167187 4.476708 42 H 3.388084 6.892981 5.063728 6.928186 6.006462 43 H 2.136553 7.015350 3.761915 6.552819 4.547229 44 H 2.960301 5.170436 2.563788 3.552280 2.465642 45 H 4.145733 4.700553 3.730988 2.411621 3.244071 46 H 4.338793 7.413633 6.377341 2.599426 3.061066 47 H 4.487574 8.574619 6.704549 3.878338 2.513374 48 H 3.170201 7.589858 5.745134 3.689985 2.477420 36 37 38 39 40 36 H 0.000000 37 H 2.232439 0.000000 38 H 4.673301 2.456501 0.000000 39 H 6.324672 4.958389 4.304135 0.000000 40 H 4.795803 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933411 10.244651 7.448320 5.499925 42 H 11.038927 12.289244 14.000290 11.671773 9.542824 43 H 9.615557 11.148975 13.137816 11.564774 9.231448 44 H 5.563129 6.821624 8.796157 8.043350 5.808980 45 H 4.830373 5.587911 7.306129 6.369213 4.284223 46 H 5.851980 6.835926 8.407979 6.369385 4.053438 47 H 5.453091 6.920832 8.816599 7.552868 5.192778 48 H 6.739352 8.086654 9.892514 8.071559 5.697265 41 42 43 44 45 41 H 0.000000 42 H 4.290747 0.000000 43 H 4.955518 2.523515 0.000000 44 H 4.624386 6.207605 4.699949 0.000000 45 H 4.469736 7.181302 6.132356 1.771867 0.000000 46 H 3.478385 6.493979 6.183940 4.677961 4.361587 47 H 4.837098 6.901364 6.074936 4.793388 4.918253 48 H 3.442170 5.181581 4.690904 4.427829 4.786685 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420619 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5847054812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000071 0.000022 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2911 2740. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2234 205. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 5 cycles NFock= 5 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 0.000000308 -0.000000480 0.000001659 2 9 -0.000001105 -0.000000101 0.000001160 3 9 -0.000002786 0.000000697 -0.000000831 4 8 -0.000000257 -0.000000041 -0.000000448 5 7 -0.000000535 -0.000000134 -0.000000108 6 7 -0.000000460 0.000000217 -0.000000855 7 7 -0.000001005 0.000000344 -0.000000574 8 7 0.000000636 -0.000000494 -0.000000042 9 7 0.000003581 -0.000000418 -0.000002160 10 6 -0.000000491 0.000000475 -0.000000790 11 6 -0.000000924 0.000000356 -0.000000080 12 6 -0.000000227 0.000000113 0.000000579 13 6 -0.000000909 -0.000000462 0.000000464 14 6 -0.000000012 0.000000209 0.000000311 15 6 -0.000000681 0.000000201 0.000000695 16 6 0.000000598 0.000000024 0.000001143 17 6 0.000001446 -0.000000417 0.000000811 18 6 0.000001198 -0.000000111 0.000000775 19 6 0.000003348 -0.000000687 -0.000001329 20 6 0.000001975 -0.000000471 -0.000000396 21 6 0.000002333 -0.000000449 -0.000000083 22 6 0.000002842 -0.000000629 -0.000000280 23 6 0.000002549 -0.000000343 -0.000001090 24 6 0.000002231 -0.000000335 -0.000001374 25 6 0.000001091 0.000000049 -0.000000818 26 6 -0.000001422 0.000000335 0.000000134 27 6 -0.000001936 0.000000539 -0.000000079 28 6 -0.000002284 0.000000710 -0.000000563 29 6 -0.000002568 0.000000566 0.000000277 30 6 -0.000002479 0.000000419 0.000001001 31 6 -0.000002103 0.000000383 0.000000888 32 1 -0.000000585 0.000000322 -0.000001399 33 1 -0.000000821 -0.000000000 0.000000867 34 1 -0.000000074 0.000000230 -0.000000554 35 1 -0.000000789 0.000000021 0.000001213 36 1 0.000001784 -0.000000679 0.000001335 37 1 0.000002617 -0.000000677 0.000000555 38 1 0.000003423 -0.000000713 -0.000000384 39 1 0.000001808 -0.000000135 -0.000001764 40 1 0.000001129 -0.000000102 -0.000000952 41 1 -0.000001433 0.000000323 -0.000000718 42 1 -0.000003331 0.000000717 0.000000160 43 1 -0.000002574 0.000000361 0.000001139 44 1 -0.000000545 0.000000030 0.000000850 45 1 0.000000282 -0.000000126 -0.000000120 46 1 -0.000000678 0.000000120 0.000000075 47 1 -0.000000757 0.000000026 0.000001031 48 1 -0.000001409 0.000000220 0.000000671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003581 RMS 0.000001168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000656 RMS 0.000000113 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 DE= -4.76D-10 DEPred=-4.51D-10 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.32D-04 DXMaxT set to 9.88D-02 ITU= 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 ITU= 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00164 0.00233 0.00300 0.00596 0.00636 Eigenvalues --- 0.00734 0.00851 0.01024 0.01259 0.01541 Eigenvalues --- 0.01703 0.01825 0.01880 0.01964 0.01997 Eigenvalues --- 0.02044 0.02119 0.02130 0.02153 0.02170 Eigenvalues --- 0.02193 0.02206 0.02213 0.02216 0.02230 Eigenvalues --- 0.02237 0.02242 0.02266 0.02303 0.02381 Eigenvalues --- 0.02534 0.02858 0.03850 0.04349 0.04574 Eigenvalues --- 0.05020 0.05252 0.05349 0.05534 0.05601 Eigenvalues --- 0.05714 0.05807 0.06327 0.06691 0.06959 Eigenvalues --- 0.07725 0.08309 0.08669 0.09138 0.12209 Eigenvalues --- 0.13085 0.14818 0.15291 0.15535 0.15749 Eigenvalues --- 0.15940 0.15977 0.16002 0.16006 0.16014 Eigenvalues --- 0.16023 0.16046 0.16125 0.16365 0.17801 Eigenvalues --- 0.18897 0.19274 0.20303 0.20855 0.21248 Eigenvalues --- 0.21844 0.22164 0.22705 0.23186 0.23352 Eigenvalues --- 0.23639 0.24333 0.24734 0.24822 0.25000 Eigenvalues --- 0.25146 0.25237 0.25665 0.26531 0.26688 Eigenvalues --- 0.28910 0.29446 0.30303 0.30683 0.31025 Eigenvalues --- 0.32795 0.33158 0.33505 0.34351 0.34449 Eigenvalues --- 0.34511 0.34580 0.34769 0.35176 0.35340 Eigenvalues --- 0.35398 0.35428 0.35498 0.35505 0.35548 Eigenvalues --- 0.35944 0.36004 0.36144 0.36576 0.36778 Eigenvalues --- 0.37821 0.38989 0.39363 0.41552 0.42245 Eigenvalues --- 0.42595 0.42975 0.43796 0.45151 0.45562 Eigenvalues --- 0.45886 0.46663 0.47014 0.47170 0.48022 Eigenvalues --- 0.48735 0.49084 0.49614 0.49973 0.50524 Eigenvalues --- 0.51566 0.51895 0.53005 0.54791 0.57020 Eigenvalues --- 0.62198 0.62878 1.27352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.24947189D-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= 1.64084484D-03 Quartic linear search produced a step of -0.01810. Iteration 1 RMS(Cart)= 0.00001108 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 3.29415 0.00000 -0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 -0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 -0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 -0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 -0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 -0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 -0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 -0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 -0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 -0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 -0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 -0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 -0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 -0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 -0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 0.00000 -0.00000 0.00000 0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 0.00000 -0.00000 0.00000 0.00000 2.04175 R31 2.76613 -0.00000 -0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 -0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 -0.00000 -0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 -0.00000 0.00000 -0.00000 2.05144 R37 2.65387 0.00000 -0.00000 0.00000 0.00000 2.65387 R38 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 0.00000 -0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 -0.00000 -0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63739 -0.00000 -0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 -0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 -0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 -0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 -0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 -0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 -0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 -0.00000 -0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 0.00000 -0.00000 0.00000 0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 -0.00000 -0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 -0.00000 -0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 -0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 -0.00000 -0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 -0.00000 0.00000 0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 0.00000 -0.00000 0.00000 0.00000 1.91760 A22 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 0.00000 -0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 -0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 -0.00000 -0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 0.00000 -0.00000 0.00000 -0.00000 1.92560 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 0.00000 -0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 0.00000 -0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 -0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 -0.00000 0.00000 0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 -0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 0.00000 -0.00000 0.00000 0.00000 1.89405 A37 1.89037 -0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 0.00000 0.00000 -0.00000 0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 -0.00000 -0.00000 0.00000 0.00000 2.13953 A41 2.15658 -0.00000 -0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 -0.00000 -0.00000 0.00000 -0.00000 2.10245 A44 2.24841 -0.00000 -0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 0.00000 -0.00000 0.00000 0.00000 1.99132 A46 2.08861 -0.00000 -0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 0.00000 -0.00000 0.00000 0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 0.00000 -0.00000 0.00000 0.00000 2.07041 A51 2.11139 0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A53 2.07521 -0.00000 -0.00000 -0.00000 -0.00000 2.07521 A54 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A55 2.10075 0.00000 -0.00000 0.00000 0.00000 2.10075 A56 2.08980 0.00000 0.00000 -0.00000 -0.00000 2.08980 A57 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 -0.00000 -0.00000 -0.00000 -0.00000 2.09860 A59 2.08829 -0.00000 -0.00000 -0.00000 -0.00000 2.08828 A60 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 -0.00000 -0.00000 -0.00000 -0.00000 2.09255 A66 2.10528 -0.00000 -0.00000 -0.00000 -0.00000 2.10528 A67 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A68 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 -0.00000 -0.00000 -0.00000 -0.00000 2.09228 A70 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 -0.00000 -0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A75 2.06237 0.00000 -0.00000 0.00000 0.00000 2.06237 A76 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A77 2.12065 -0.00000 -0.00000 -0.00000 -0.00000 2.12065 A78 2.07970 -0.00000 -0.00000 -0.00000 -0.00000 2.07970 A79 2.12053 -0.00000 -0.00000 -0.00000 -0.00000 2.12053 A80 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A81 2.07748 -0.00000 -0.00000 -0.00000 -0.00000 2.07748 A82 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 A83 2.15122 -0.00000 -0.00000 -0.00000 -0.00000 2.15122 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14227 -0.00000 -0.00000 -0.00000 -0.00000 3.14226 D1 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13725 -0.00000 -0.00000 -0.00000 -0.00000 3.13725 D3 0.00456 -0.00000 -0.00000 -0.00000 -0.00000 0.00456 D4 -3.12078 0.00000 -0.00000 0.00000 0.00000 -3.12077 D5 1.21597 0.00000 -0.00000 -0.00000 -0.00000 1.21597 D6 -0.88239 -0.00000 -0.00000 -0.00001 -0.00001 -0.88240 D7 -2.97685 -0.00000 -0.00000 -0.00000 -0.00000 -2.97685 D8 0.01038 0.00000 0.00000 0.00000 0.00000 0.01038 D9 3.04117 0.00000 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-0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 -0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.277775D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890275 8.119142 6.732518 2 9 0 -1.803774 10.940491 2.996051 3 9 0 2.389830 9.349989 -0.061224 4 8 0 1.184744 8.320884 4.460775 5 7 0 1.092979 11.284488 4.951488 6 7 0 2.380359 11.051881 5.318088 7 7 0 2.220243 12.969420 4.100021 8 7 0 -0.463666 7.306942 6.529715 9 7 0 3.539807 3.964037 12.103396 10 6 0 3.003846 12.093698 4.783385 11 6 0 1.024059 12.419385 4.223703 12 6 0 0.045829 10.324109 5.215891 13 6 0 0.056654 9.131728 4.223251 14 6 0 -1.257233 8.303654 4.407638 15 6 0 -1.270191 7.079251 3.493598 16 6 0 -1.411892 7.883540 5.839438 17 6 0 -2.157583 7.392685 8.099643 18 6 0 -0.862687 7.023911 7.818930 19 6 0 2.790176 4.486657 11.374261 20 6 0 0.071712 6.376195 8.740877 21 6 0 -0.238645 6.219874 10.101288 22 6 0 0.645794 5.601356 10.966849 23 6 0 1.875800 5.122800 10.486939 24 6 0 2.198795 5.276638 9.130307 25 6 0 1.304630 5.896007 8.273029 26 6 0 0.169397 9.633573 2.793555 27 6 0 1.243581 9.251476 1.988600 28 6 0 1.342942 9.736412 0.693252 29 6 0 0.407537 10.602372 0.147272 30 6 0 -0.664469 10.996170 0.941095 31 6 0 -0.760944 10.509898 2.234351 32 1 0 4.070343 12.227345 4.902225 33 1 0 0.090697 12.798658 3.829358 34 1 0 1.032284 7.882800 5.316706 35 1 0 -2.099168 8.953714 4.149172 36 1 0 -2.714831 7.264424 9.016372 37 1 0 -1.179098 6.595647 10.492203 38 1 0 0.396907 5.487933 12.016530 39 1 0 3.148569 4.907449 8.758161 40 1 0 1.552446 6.009481 7.223281 41 1 0 1.997061 8.581105 2.381977 42 1 0 0.521071 10.960448 -0.869284 43 1 0 -1.421842 11.678348 0.572184 44 1 0 -0.907443 10.855146 5.170801 45 1 0 0.181782 9.945582 6.231837 46 1 0 -0.407539 6.442085 3.701692 47 1 0 -2.179263 6.492770 3.644797 48 1 0 -1.228688 7.381409 2.443968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806420 0.000000 3 F 8.691917 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390529 3.511872 5.527331 3.005356 0.000000 6 N 6.195253 4.786568 5.642121 3.102067 1.358620 7 N 7.521478 4.639829 5.517699 4.776116 2.198799 8 N 2.566949 5.242647 7.467058 2.832993 4.553550 9 N 9.351854 12.655769 13.353235 9.107035 10.522630 10 C 7.371356 5.257153 5.601357 4.200873 2.081944 11 C 6.333108 3.419196 5.444917 4.108495 1.349967 12 C 3.972751 2.954428 5.855868 2.424920 1.445254 13 C 4.000768 2.870337 4.883449 1.409422 2.497733 14 C 2.847093 3.040426 5.862304 2.442615 3.834662 15 C 3.767844 3.929560 5.584690 2.916126 5.039250 16 C 1.743192 4.193252 7.170869 2.972288 4.316165 17 C 1.712778 6.225652 9.545142 5.027331 5.968514 18 C 2.547732 6.283741 8.836647 4.141415 5.495396 19 C 8.185857 11.530427 12.433125 8.066908 9.504893 20 C 3.980545 7.573194 9.575703 4.831141 6.284409 21 C 4.689028 8.672845 10.953682 6.185117 7.344657 22 C 6.064041 9.901533 11.777618 7.072149 8.287492 23 C 6.766773 10.173406 11.375284 6.857109 8.319881 24 C 6.303003 9.258989 10.055492 5.665709 7.401325 25 C 4.991265 7.934449 9.086662 4.519699 6.333495 26 C 5.212536 2.375383 3.627741 2.352382 2.869703 27 C 6.393412 3.626858 2.350610 2.642180 3.596460 28 C 7.550392 4.080994 1.347045 4.027776 4.537796 29 C 7.772224 3.622122 2.354021 4.941209 4.900572 30 C 6.839012 2.350311 3.611551 4.792170 4.388052 31 C 5.521166 1.361283 4.067239 3.678920 3.379327 32 H 8.287190 6.308307 5.978222 4.876679 3.123476 33 H 6.261981 2.781404 5.684712 4.652535 2.134586 34 H 4.176943 4.772644 5.737395 0.973540 3.421775 35 H 2.827727 2.316080 6.167298 3.358816 4.033115 36 H 2.444855 7.112507 10.621200 6.089028 6.869033 37 H 4.402771 8.686782 11.475995 6.703903 7.605727 38 H 6.756449 10.767656 12.835862 8.107757 9.165118 39 H 7.133430 9.701813 9.904210 5.828865 7.706025 40 H 4.942600 7.310851 8.057557 3.620667 5.761758 41 H 6.559472 4.515543 2.591270 2.246992 3.837711 42 H 8.803278 4.510668 2.595920 5.984755 5.857770 43 H 7.264569 2.562311 4.511242 5.760902 5.065349 44 H 3.722406 2.353769 6.364871 3.362122 2.057698 45 H 3.608892 3.924612 6.695732 2.604273 2.064520 46 H 4.261737 4.762673 5.517310 2.577103 5.221342 47 H 3.561550 4.510441 6.540252 3.914635 5.947736 48 H 4.657981 3.647271 4.821303 3.282496 5.187660 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856036 6.720896 0.000000 9 N 9.880397 12.119908 7.633395 0.000000 10 C 1.326660 1.359378 6.163306 10.952680 0.000000 11 C 2.215242 1.322381 5.802421 11.828417 2.082996 12 C 2.447473 3.601515 3.330018 10.004805 3.473956 13 C 3.207063 4.407287 2.986696 10.046594 4.215798 14 C 4.649058 5.827249 2.475155 10.053286 5.715103 15 C 5.695355 6.873498 3.149656 10.342594 6.713839 16 C 4.969039 6.487229 1.306935 8.894885 6.191883 17 C 6.459077 8.140166 2.311142 7.761824 7.728999 18 C 5.744223 7.660537 1.378913 6.863048 7.061682 19 C 8.941328 11.189131 6.481599 1.169066 10.067392 20 C 6.237577 8.344120 2.458080 5.399326 7.546456 21 C 7.286046 9.360433 3.740119 4.834659 8.561288 22 C 8.038994 10.194144 4.881401 3.513952 9.270714 23 C 7.881979 10.123281 5.089518 2.593180 9.077248 24 C 6.922384 9.191470 4.239565 3.515749 8.125032 25 C 6.039197 8.263505 2.856003 4.837379 7.312751 26 C 3.643243 4.128038 4.446670 11.409488 4.248028 27 C 3.952115 4.385781 5.226628 11.642112 4.357475 28 C 4.918923 4.777874 6.574987 12.974510 5.004457 29 C 5.552606 4.951065 7.235637 14.029523 5.518915 30 C 5.332181 4.711060 6.699508 13.846436 5.424417 31 C 4.435196 4.291555 5.366326 12.599317 4.814524 32 H 2.100168 2.148739 6.885952 10.973631 1.081388 33 H 3.241929 2.153458 6.144770 12.585968 3.145405 34 H 3.443890 5.363327 2.010192 8.228215 4.680080 35 H 5.082797 5.897933 3.324712 10.952835 6.025153 36 H 7.347319 9.004024 3.354551 7.716395 8.599031 37 H 7.700598 9.645750 4.088899 5.638207 8.961930 38 H 8.930885 11.043927 5.844187 3.493941 10.136599 39 H 7.083663 9.357106 4.875630 3.497670 8.213523 40 H 5.453530 7.657771 2.495826 5.652341 6.713967 41 H 3.856475 4.717922 4.988226 10.872137 4.372492 42 H 6.461338 5.622912 8.310416 15.045031 6.277029 43 H 6.113330 5.232331 7.451139 14.734225 6.123189 44 H 3.296974 3.924174 3.825355 10.739008 4.120957 45 H 2.625371 4.224164 2.732720 9.029419 3.830987 46 H 5.624529 7.047695 2.957844 9.607855 6.689420 47 H 6.661497 7.842823 3.453824 10.519037 7.715659 48 H 5.895605 6.772260 4.157419 11.301395 6.752251 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500155 2.483934 17 C 7.100244 4.665222 4.790984 3.907863 4.701208 18 C 6.752526 4.300294 4.268137 3.664741 4.344839 19 C 10.824870 8.918117 8.954650 8.915426 9.236503 20 C 7.604733 5.292657 5.291704 4.925256 5.461587 21 C 8.635645 6.386923 6.566385 6.147952 6.742714 22 C 9.596802 7.465780 7.634574 7.344874 7.855231 23 C 9.653690 7.627998 7.656016 7.542654 7.914024 24 C 8.744918 6.740540 6.597702 6.588669 6.859721 25 C 7.683113 5.526189 5.331794 5.225050 5.556323 26 C 3.246001 2.521868 1.519405 2.531644 3.014471 27 C 3.883236 3.605629 2.533141 3.606131 3.647278 28 C 4.445686 4.741535 3.805401 4.755036 4.661642 29 C 4.505434 5.089122 4.347358 5.119207 5.140530 30 C 3.956284 4.385210 3.843009 4.429213 4.714279 31 C 3.284798 3.094347 2.554123 3.136398 3.689766 32 H 3.126838 4.462892 5.114054 6.634985 7.550391 33 H 1.081906 2.836879 3.688182 4.728253 5.888665 34 H 4.666404 2.635004 1.925439 2.499081 3.044800 35 H 4.665938 2.759870 2.164427 1.094640 2.151881 36 H 7.970106 5.605941 5.843113 4.944191 5.711595 37 H 8.835378 6.575815 6.874485 6.320231 7.015886 38 H 10.448277 8.352278 8.609774 8.280079 8.829037 39 H 9.027958 7.177386 6.926028 7.062035 7.208174 40 H 7.096727 4.991545 4.581048 4.591881 4.798148 41 H 4.367045 3.856998 2.731054 3.843268 3.763802 42 H 5.321655 6.136786 5.430821 6.169832 6.107950 43 H 4.457036 5.054902 4.690578 5.111395 5.450628 44 H 2.659800 1.092136 2.190320 2.686052 4.147527 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168475 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700907 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807414 2.169644 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226876 1.375336 0.000000 19 C 7.735015 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010714 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207662 4.269872 1.424115 2.806148 24 C 5.537401 4.951560 3.761029 2.451353 2.425935 25 C 4.153570 3.775847 2.485083 3.716283 1.403406 26 C 3.852336 6.212164 5.755861 10.343488 6.781643 27 C 4.873576 7.236565 6.587198 10.638896 7.431942 28 C 6.124171 8.520642 7.937112 11.989094 8.813135 29 C 6.565297 8.951097 8.559977 13.004777 9.582453 30 C 5.851570 8.152257 7.944983 12.773382 9.095204 31 C 4.507565 6.787434 6.584071 11.507730 7.753431 32 H 7.057046 8.507906 7.740651 10.170758 8.059792 33 H 5.518748 7.246699 7.083314 11.545654 8.085259 34 H 2.499448 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218592 6.601570 2.937630 37 H 4.833331 2.705004 2.725787 4.580503 2.163292 38 H 6.867835 5.049307 4.643883 2.672602 3.409497 39 H 6.178499 5.896209 4.631602 2.673854 3.409481 40 H 3.770201 4.055315 2.686398 4.591471 2.151778 41 H 4.905261 7.166945 6.337466 9.912351 7.000300 42 H 7.629591 10.017274 9.638267 14.034358 10.657040 43 H 6.491889 8.693150 8.630862 13.643548 9.852465 44 H 3.087391 4.704211 4.657570 9.628757 5.810782 45 H 2.635486 3.934286 3.485103 7.940284 4.364392 46 H 2.767033 4.827863 4.182981 8.539168 5.062351 47 H 2.709160 4.544883 4.408954 9.405553 5.572298 48 H 3.437284 5.731460 5.399258 10.211807 6.507884 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080035 7.953349 6.729249 27 C 8.786543 9.710288 9.469289 8.228958 7.124392 28 C 10.167527 11.096463 10.839080 9.581543 8.497246 29 C 10.895242 11.921836 11.793652 10.595611 9.433058 30 C 10.339414 11.460216 11.492284 10.391079 9.145834 31 C 8.975846 10.115790 10.201885 9.148840 7.875292 32 H 9.038105 9.613060 9.299441 8.348155 7.687479 33 H 9.095383 10.151506 10.316433 9.440600 8.298581 34 H 5.222338 6.105610 5.921184 4.764072 3.572305 35 H 6.809047 8.077985 8.404972 7.536914 6.159676 36 H 2.898211 4.226577 5.274752 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187211 8.812774 7.516658 6.511045 42 H 11.975128 12.993440 12.840453 11.623781 10.480669 43 H 11.045304 12.216956 12.334992 11.284165 10.008603 44 H 6.800202 7.975527 8.298648 7.513065 6.253811 45 H 5.387979 6.442666 6.650926 5.853931 4.671864 46 H 6.405680 7.389102 7.279679 6.133604 4.911908 47 H 6.747352 7.898608 8.070642 7.123004 5.823587 48 H 7.807939 8.906277 8.912269 7.802873 6.527026 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386708 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395059 2.379525 2.720221 2.393700 1.385019 32 H 5.137268 5.033447 5.599904 6.218221 6.294823 33 H 3.331193 4.159330 4.558578 4.299049 3.487305 34 H 3.189995 3.604749 4.990863 5.874473 5.631875 35 H 2.728790 3.991329 4.940052 5.001684 4.064695 36 H 7.256383 8.307045 9.583871 9.977576 9.129075 37 H 8.385500 9.232230 10.594552 11.206644 10.528680 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172406 8.265985 9.571934 10.681423 10.616887 40 H 5.888067 6.165048 7.521648 8.513247 8.321517 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911606 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198934 4.239025 45 H 3.452432 4.428800 5.662859 6.124074 5.460021 46 H 3.367961 3.681517 4.792440 5.532291 5.331661 47 H 4.013161 4.697799 5.624834 5.984400 5.466737 48 H 2.673780 3.133150 3.901836 4.280963 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780010 0.000000 33 H 2.916807 4.161133 0.000000 34 H 4.429246 5.317581 5.221537 0.000000 35 H 2.806972 7.024714 4.436371 3.509413 0.000000 36 H 7.768307 9.359240 8.087265 5.301961 5.188678 37 H 9.148133 9.514226 9.191476 5.773451 6.829425 38 H 11.056753 10.465521 10.980449 7.143300 8.951947 39 H 9.446259 8.324589 9.793613 5.017468 8.071788 40 H 7.105980 7.098517 7.729706 2.723035 5.608292 41 H 3.368772 4.893384 4.849421 3.167185 4.476707 42 H 3.388084 6.892944 5.063741 6.928184 6.006458 43 H 2.136553 7.015323 3.761921 6.552817 4.547224 44 H 2.960303 5.170437 2.563785 3.552277 2.465639 45 H 4.145730 4.700555 3.730985 2.411616 3.244076 46 H 4.338789 7.413632 6.377347 2.599427 3.061066 47 H 4.487572 8.574617 6.704551 3.878337 2.513375 48 H 3.170200 7.589852 5.745144 3.689988 2.477418 36 37 38 39 40 36 H 0.000000 37 H 2.232446 0.000000 38 H 4.673305 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933409 10.244648 7.448317 5.499923 42 H 11.038925 12.289242 14.000288 11.671771 9.542821 43 H 9.615553 11.148971 13.137813 11.564771 9.231443 44 H 5.563125 6.821616 8.796153 8.043350 5.808976 45 H 4.830384 5.587913 7.306133 6.369216 4.284224 46 H 5.851979 6.835929 8.407976 6.369370 4.053428 47 H 5.453082 6.920830 8.816590 7.552848 5.192761 48 H 6.739348 8.086654 9.892510 8.071548 5.697256 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955519 2.523514 0.000000 44 H 4.624385 6.207606 4.699952 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493978 6.183937 4.677958 4.361585 47 H 4.837101 6.901368 6.074936 4.793384 4.918254 48 H 3.442175 5.181585 4.690903 4.427829 4.786686 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420622 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5851887241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000001 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3280. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3496 3417. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1275 225. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000556 -0.000000316 0.000001575 2 9 -0.000001281 0.000000120 0.000001210 3 9 -0.000002624 0.000000761 -0.000000949 4 8 -0.000000437 0.000000268 -0.000000451 5 7 -0.000000415 0.000000195 -0.000000095 6 7 -0.000000348 0.000000133 -0.000000616 7 7 -0.000000836 0.000000347 -0.000000319 8 7 0.000000499 0.000000082 0.000000163 9 7 0.000003537 -0.000000480 -0.000002014 10 6 -0.000000634 0.000000325 -0.000001034 11 6 -0.000000848 0.000000086 0.000000264 12 6 -0.000000361 0.000000091 0.000000440 13 6 -0.000000814 0.000000100 0.000000136 14 6 -0.000000616 -0.000000040 0.000000682 15 6 -0.000000798 0.000000104 0.000000702 16 6 0.000000469 -0.000000353 0.000000814 17 6 0.000001439 -0.000000477 0.000001009 18 6 0.000001097 -0.000000532 0.000000546 19 6 0.000003204 -0.000000426 -0.000001822 20 6 0.000001756 -0.000000378 -0.000000058 21 6 0.000002477 -0.000000586 0.000000071 22 6 0.000002964 -0.000000606 -0.000000539 23 6 0.000002558 -0.000000361 -0.000001028 24 6 0.000002086 -0.000000294 -0.000001160 25 6 0.000001612 -0.000000299 -0.000000772 26 6 -0.000001247 0.000000138 -0.000000037 27 6 -0.000001746 0.000000447 -0.000000300 28 6 -0.000002564 0.000000673 -0.000000425 29 6 -0.000002615 0.000000502 0.000000188 30 6 -0.000002426 0.000000391 0.000000844 31 6 -0.000001898 0.000000463 0.000000822 32 1 -0.000000545 0.000000336 -0.000001432 33 1 -0.000001299 0.000000140 0.000000454 34 1 0.000000005 -0.000000093 -0.000000254 35 1 -0.000000611 -0.000000091 0.000001209 36 1 0.000001851 -0.000000616 0.000001362 37 1 0.000002567 -0.000000652 0.000000490 38 1 0.000003398 -0.000000700 -0.000000378 39 1 0.000001885 -0.000000135 -0.000001759 40 1 0.000001058 -0.000000114 -0.000000814 41 1 -0.000001512 0.000000514 -0.000000839 42 1 -0.000003271 0.000000730 0.000000174 43 1 -0.000002584 0.000000402 0.000001145 44 1 -0.000000178 -0.000000108 0.000000807 45 1 0.000000318 -0.000000076 0.000000297 46 1 -0.000000706 0.000000142 0.000000113 47 1 -0.000000727 0.000000010 0.000000976 48 1 -0.000001395 0.000000232 0.000000604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003537 RMS 0.000001158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000058 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 89 DE= 1.36D-11 DEPred=-1.28D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 ITU= 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 ITU= 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00164 0.00232 0.00310 0.00597 0.00640 Eigenvalues --- 0.00733 0.00846 0.01020 0.01274 0.01541 Eigenvalues --- 0.01720 0.01827 0.01883 0.01966 0.02002 Eigenvalues --- 0.02044 0.02119 0.02130 0.02155 0.02170 Eigenvalues --- 0.02194 0.02206 0.02212 0.02216 0.02230 Eigenvalues --- 0.02237 0.02243 0.02265 0.02317 0.02391 Eigenvalues --- 0.02546 0.02861 0.03848 0.04355 0.04561 Eigenvalues --- 0.05019 0.05256 0.05342 0.05534 0.05595 Eigenvalues --- 0.05703 0.05806 0.06324 0.06717 0.06902 Eigenvalues --- 0.07767 0.08326 0.08649 0.09137 0.12223 Eigenvalues --- 0.13001 0.14826 0.15233 0.15470 0.15740 Eigenvalues --- 0.15935 0.15971 0.16002 0.16006 0.16016 Eigenvalues --- 0.16021 0.16049 0.16131 0.16379 0.17857 Eigenvalues --- 0.18895 0.19224 0.20319 0.20630 0.21251 Eigenvalues --- 0.21866 0.22164 0.22710 0.23178 0.23310 Eigenvalues --- 0.23643 0.24211 0.24728 0.24845 0.25010 Eigenvalues --- 0.25162 0.25288 0.25794 0.26532 0.26667 Eigenvalues --- 0.28912 0.29413 0.30305 0.30719 0.31035 Eigenvalues --- 0.32768 0.33118 0.33515 0.34349 0.34450 Eigenvalues --- 0.34504 0.34581 0.34765 0.35165 0.35337 Eigenvalues --- 0.35398 0.35414 0.35497 0.35506 0.35529 Eigenvalues --- 0.35936 0.36001 0.36124 0.36402 0.36780 Eigenvalues --- 0.37819 0.38995 0.39289 0.41571 0.42233 Eigenvalues --- 0.42698 0.42835 0.43803 0.45133 0.45558 Eigenvalues --- 0.45917 0.46663 0.47018 0.47167 0.48015 Eigenvalues --- 0.48727 0.49095 0.49515 0.49877 0.50487 Eigenvalues --- 0.51589 0.51889 0.53016 0.54768 0.57044 Eigenvalues --- 0.62220 0.62825 1.27374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-3.68562835D-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= 1.64132442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000762 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.785657D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119135 6.732515 2 9 0 -1.803773 10.940497 2.996054 3 9 0 2.389824 9.349991 -0.061229 4 8 0 1.184742 8.320881 4.460771 5 7 0 1.092984 11.284482 4.951491 6 7 0 2.380361 11.051872 5.318097 7 7 0 2.220254 12.969412 4.100030 8 7 0 -0.463667 7.306940 6.529713 9 7 0 3.539812 3.964058 12.103405 10 6 0 3.003852 12.093688 4.783396 11 6 0 1.024068 12.419379 4.223707 12 6 0 0.045830 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223249 14 6 0 -1.257235 8.303654 4.407636 15 6 0 -1.270196 7.079252 3.493593 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157585 7.392677 8.099639 18 6 0 -0.862689 7.023905 7.818927 19 6 0 2.790181 4.486673 11.374267 20 6 0 0.071712 6.376192 8.740875 21 6 0 -0.238647 6.219871 10.101286 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875803 5.122809 10.486942 24 6 0 2.198800 5.276647 9.130311 25 6 0 1.304633 5.896009 8.273030 26 6 0 0.169395 9.633573 2.793553 27 6 0 1.243577 9.251476 1.988595 28 6 0 1.342937 9.736413 0.693248 29 6 0 0.407533 10.602376 0.147270 30 6 0 -0.664471 10.996176 0.941096 31 6 0 -0.760945 10.509902 2.234351 32 1 0 4.070349 12.227332 4.902239 33 1 0 0.090708 12.798652 3.829356 34 1 0 1.032282 7.882794 5.316701 35 1 0 -2.099170 8.953715 4.149172 36 1 0 -2.714833 7.264415 9.016369 37 1 0 -1.179103 6.595641 10.492199 38 1 0 0.396905 5.487937 12.016530 39 1 0 3.148576 4.907463 8.758167 40 1 0 1.552451 6.009484 7.223283 41 1 0 1.997057 8.581104 2.381971 42 1 0 0.521067 10.960455 -0.869285 43 1 0 -1.421843 11.678356 0.572186 44 1 0 -0.907440 10.855146 5.170800 45 1 0 0.181780 9.945578 6.231837 46 1 0 -0.407544 6.442086 3.701683 47 1 0 -2.179268 6.492772 3.644793 48 1 0 -1.228697 7.381413 2.443963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806425 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669830 4.235446 4.791636 0.000000 5 N 5.390532 3.511874 5.527333 3.005354 0.000000 6 N 6.195253 4.786572 5.642131 3.102068 1.358620 7 N 7.521483 4.639833 5.517702 4.776114 2.198799 8 N 2.566949 5.242649 7.467060 2.832993 4.553546 9 N 9.351854 12.655767 13.353242 9.107036 10.522616 10 C 7.371357 5.257157 5.601365 4.200872 2.081944 11 C 6.333113 3.419198 5.444916 4.108492 1.349967 12 C 3.972754 2.954428 5.855869 2.424920 1.445254 13 C 4.000770 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040429 5.862305 2.442616 3.834663 15 C 3.767843 3.929562 5.584690 2.916127 5.039250 16 C 1.743192 4.193256 7.170871 2.972288 4.316165 17 C 1.712778 6.225656 9.545144 5.027332 5.968515 18 C 2.547732 6.283744 8.836650 4.141417 5.495394 19 C 8.185857 11.530425 12.433130 8.066908 9.504879 20 C 3.980545 7.573195 9.575707 4.831143 6.284404 21 C 4.689026 8.672846 10.953686 6.185118 7.344652 22 C 6.064040 9.901532 11.777622 7.072151 8.287484 23 C 6.766773 10.173405 11.375289 6.857111 8.319870 24 C 6.303005 9.258989 10.055497 5.665710 7.401313 25 C 4.991267 7.934451 9.086666 4.519701 6.333486 26 C 5.212537 2.375383 3.627741 2.352383 2.869706 27 C 6.393413 3.626858 2.350610 2.642182 3.596463 28 C 7.550394 4.080994 1.347045 4.027777 4.537800 29 C 7.772226 3.622122 2.354021 4.941211 4.900577 30 C 6.839014 2.350311 3.611551 4.792171 4.388056 31 C 5.521169 1.361283 4.067239 3.678921 3.379330 32 H 8.287191 6.308312 5.978233 4.876678 3.123476 33 H 6.261988 2.781401 5.684703 4.652530 2.134586 34 H 4.176944 4.772646 5.737397 0.973540 3.421775 35 H 2.827727 2.316084 6.167299 3.358816 4.033117 36 H 2.444855 7.112510 10.621202 6.089029 6.869034 37 H 4.402769 8.686781 11.475998 6.703904 7.605724 38 H 6.756448 10.767655 12.835866 8.107759 9.165109 39 H 7.133432 9.701814 9.904217 5.828866 7.706011 40 H 4.942603 7.310854 8.057561 3.620668 5.761749 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803280 4.510668 2.595920 5.984757 5.857774 43 H 7.264572 2.562311 4.511242 5.760904 5.065353 44 H 3.722413 2.353767 6.364870 3.362122 2.057698 45 H 3.608894 3.924612 6.695735 2.604275 2.064520 46 H 4.261738 4.762674 5.517308 2.577103 5.221341 47 H 3.561548 4.510445 6.540253 3.914635 5.947737 48 H 4.657978 3.647272 4.821305 3.282499 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856030 6.720892 0.000000 9 N 9.880376 12.119887 7.633397 0.000000 10 C 1.326660 1.359378 6.163301 10.952656 0.000000 11 C 2.215242 1.322381 5.802418 11.828400 2.082995 12 C 2.447473 3.601515 3.330016 10.004797 3.473956 13 C 3.207066 4.407288 2.986696 10.046594 4.215800 14 C 4.649059 5.827251 2.475156 10.053288 5.715105 15 C 5.695357 6.873499 3.149660 10.342605 6.713840 16 C 4.969038 6.487230 1.306935 8.894886 6.191882 17 C 6.459074 8.140167 2.311142 7.761823 7.728998 18 C 5.744218 7.660535 1.378913 6.863048 7.061678 19 C 8.941308 11.189111 6.481600 1.169066 10.067369 20 C 6.237568 8.344113 2.458080 5.399326 7.546446 21 C 7.286037 9.360426 3.740119 4.834658 8.561278 22 C 8.038981 10.194133 4.881402 3.513951 9.270700 23 C 7.881962 10.123264 5.089520 2.593180 9.077229 24 C 6.922367 9.191454 4.239567 3.515749 8.125013 25 C 6.039184 8.263493 2.856005 4.837379 7.312737 26 C 3.643250 4.128041 4.446671 11.409490 4.248034 27 C 3.952124 4.385784 5.226629 11.642116 4.357482 28 C 4.918934 4.777879 6.574989 12.974514 5.004467 29 C 5.552616 4.951073 7.235638 14.029526 5.518926 30 C 5.332190 4.711068 6.699509 13.846437 5.424426 31 C 4.435203 4.291560 5.366328 12.599318 4.814531 32 H 2.100168 2.148738 6.885945 10.973603 1.081388 33 H 3.241929 2.153459 6.144768 12.585955 3.145405 34 H 3.443890 5.363325 2.010191 8.228217 4.680079 35 H 5.082799 5.897937 3.324712 10.952835 6.025156 36 H 7.347316 9.004025 3.354551 7.716393 8.599029 37 H 7.700591 9.645746 4.088898 5.638206 8.961923 38 H 8.930872 11.043915 5.844187 3.493941 10.136585 39 H 7.083643 9.357085 4.875633 3.497670 8.213500 40 H 5.453517 7.657759 2.495829 5.652341 6.713953 41 H 3.856482 4.717923 4.988228 10.872143 4.372497 42 H 6.461349 5.622920 8.310418 15.045035 6.277041 43 H 6.113339 5.232339 7.451141 14.734226 6.123199 44 H 3.296974 3.924174 3.825356 10.739001 4.120956 45 H 2.625370 4.224163 2.732717 9.029411 3.830986 46 H 5.624530 7.047694 2.957850 9.607870 6.689420 47 H 6.661499 7.842825 3.453826 10.519048 7.715661 48 H 5.895609 6.772263 4.157423 11.301407 6.752255 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709286 2.536431 1.563971 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515286 1.500156 2.483935 17 C 7.100247 4.665224 4.790985 3.907863 4.701208 18 C 6.752526 4.300294 4.268138 3.664742 4.344841 19 C 10.824855 8.918109 8.954650 8.915428 9.236512 20 C 7.604728 5.292655 5.291704 4.925258 5.461591 21 C 8.635640 6.386921 6.566386 6.147953 6.742718 22 C 9.596794 7.465776 7.634574 7.344875 7.855237 23 C 9.653678 7.627992 7.656015 7.542656 7.914033 24 C 8.744905 6.740534 6.597703 6.588672 6.859731 25 C 7.683104 5.526185 5.331795 5.225054 5.556332 26 C 3.246001 2.521870 1.519406 2.531645 3.014471 27 C 3.883236 3.605630 2.533142 3.606132 3.647277 28 C 4.445686 4.741537 3.805402 4.755037 4.661641 29 C 4.505436 5.089124 4.347359 5.119208 5.140530 30 C 3.956288 4.385212 3.843009 4.429215 4.714280 31 C 3.284800 3.094347 2.554124 3.136400 3.689768 32 H 3.126838 4.462892 5.114056 6.634986 7.550394 33 H 1.081907 2.836878 3.688178 4.728253 5.888662 34 H 4.666402 2.635005 1.925440 2.499082 3.044800 35 H 4.665941 2.759871 2.164427 1.094640 2.151881 36 H 7.970110 5.605943 5.843114 4.944191 5.711595 37 H 8.835376 6.575814 6.874485 6.320230 7.015886 38 H 10.448269 8.352274 8.609774 8.280079 8.829042 39 H 9.027942 7.177379 6.926028 7.062039 7.208187 40 H 7.096718 4.991542 4.581049 4.591886 4.798159 41 H 4.367042 3.856999 2.731055 3.843269 3.763802 42 H 5.321658 6.136787 5.430823 6.169834 6.107950 43 H 4.457040 5.054904 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170815 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700908 3.506856 2.170569 1.092352 48 H 5.798581 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735016 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010712 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806148 24 C 5.537403 4.951561 3.761030 2.451353 2.425935 25 C 4.153572 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212166 5.755863 10.343489 6.781645 27 C 4.873577 7.236567 6.587200 10.638899 7.431945 28 C 6.124172 8.520644 7.937115 11.989097 8.813138 29 C 6.565299 8.951099 8.559979 13.004779 9.582455 30 C 5.851572 8.152259 7.944985 12.773383 9.095206 31 C 4.507567 6.787437 6.584073 11.507730 7.753433 32 H 7.057045 8.507904 7.740646 10.170732 8.059781 33 H 5.518749 7.246704 7.083315 11.545642 8.085257 34 H 2.499448 4.261480 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695620 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705002 2.725785 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178502 5.896210 4.631603 2.673853 3.409481 40 H 3.770205 4.055316 2.686400 4.591470 2.151778 41 H 4.905263 7.166948 6.337469 9.912356 7.000304 42 H 7.629593 10.017276 9.638270 14.034361 10.657042 43 H 6.491892 8.693153 8.630864 13.643547 9.852467 44 H 3.087395 4.704216 4.657573 9.628751 5.810783 45 H 2.635486 3.934287 3.485103 7.940275 4.364389 46 H 2.767035 4.827866 4.182986 8.539182 5.062360 47 H 2.709160 4.544882 4.408955 9.405563 5.572302 48 H 3.437284 5.731459 5.399260 10.211818 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953351 6.729251 27 C 8.786545 9.710291 9.469293 8.228962 7.124395 28 C 10.167530 11.096466 10.839084 9.581547 8.497251 29 C 10.895244 11.921838 11.793654 10.595614 9.433061 30 C 10.339415 11.460217 11.492285 10.391081 9.145836 31 C 8.975847 10.115791 10.201885 9.148842 7.875294 32 H 9.038094 9.613043 9.299419 8.348133 7.687462 33 H 9.095381 10.151500 10.316423 9.440590 8.298574 34 H 5.222339 6.105611 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226575 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873355 3.397384 2.142795 1.084555 41 H 8.376254 9.187215 8.812779 7.516663 6.511049 42 H 11.975130 12.993442 12.840456 11.623785 10.480673 43 H 11.045305 12.216956 12.334992 11.284167 10.008606 44 H 6.800202 7.975524 8.298644 7.513062 6.253809 45 H 5.387976 6.442661 6.650919 5.853924 4.671859 46 H 6.405687 7.389112 7.279691 6.133618 4.911920 47 H 6.747354 7.898613 8.070650 7.123015 5.823596 48 H 7.807943 8.906283 8.912279 7.802885 6.527036 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137275 5.033456 5.599916 6.218234 6.294833 33 H 3.331187 4.159323 4.558570 4.299042 3.487300 34 H 3.189997 3.604750 4.990865 5.874475 5.631877 35 H 2.728790 3.991329 4.940053 5.001686 4.064697 36 H 7.256385 8.307047 9.583873 9.977578 9.129078 37 H 8.385501 9.232232 10.594554 11.206645 10.528681 38 H 10.114414 10.744327 12.131004 12.924277 12.415009 39 H 8.172408 8.265989 9.571939 10.681427 10.616890 40 H 5.888071 6.165053 7.521652 8.513251 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198933 4.239024 45 H 3.452434 4.428803 5.662862 6.124076 5.460022 46 H 3.367959 3.681514 4.792437 5.532288 5.331659 47 H 4.013161 4.697799 5.624834 5.984401 5.466739 48 H 2.673780 3.133150 3.901837 4.280964 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780017 0.000000 33 H 2.916801 4.161133 0.000000 34 H 4.429248 5.317580 5.221535 0.000000 35 H 2.806974 7.024717 4.436372 3.509413 0.000000 36 H 7.768309 9.359237 8.087271 5.301962 5.188678 37 H 9.148133 9.514218 9.191477 5.773453 6.829423 38 H 11.056752 10.465505 10.980444 7.143301 8.951945 39 H 9.446261 8.324562 9.793600 5.017468 8.071792 40 H 7.105984 7.098500 7.729699 2.723035 5.608296 41 H 3.368773 4.893391 4.849413 3.167186 4.476707 42 H 3.388084 6.892958 5.063734 6.928186 6.006460 43 H 2.136554 7.015334 3.761918 6.552819 4.547226 44 H 2.960302 5.170436 2.563785 3.552279 2.465641 45 H 4.145731 4.700554 3.730985 2.411619 3.244075 46 H 4.338788 7.413632 6.377342 2.599427 3.061066 47 H 4.487574 8.574618 6.704550 3.878336 2.513375 48 H 3.170201 7.589858 5.745139 3.689990 2.477416 36 37 38 39 40 36 H 0.000000 37 H 2.232442 0.000000 38 H 4.673302 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933412 10.244653 7.448323 5.499928 42 H 11.038927 12.289243 14.000289 11.671775 9.542826 43 H 9.615556 11.148971 13.137813 11.564774 9.231447 44 H 5.563130 6.821617 8.796151 8.043345 5.808975 45 H 4.830385 5.587912 7.306128 6.369208 4.284220 46 H 5.851982 6.835933 8.407986 6.369387 4.053442 47 H 5.453081 6.920829 8.816595 7.552862 5.192772 48 H 6.739347 8.086655 9.892516 8.071562 5.697268 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523514 0.000000 44 H 4.624385 6.207604 4.699950 0.000000 45 H 4.469730 7.181297 6.132355 1.771868 0.000000 46 H 3.478382 6.493976 6.183936 4.677959 4.361587 47 H 4.837100 6.901370 6.074939 4.793386 4.918253 48 H 3.442177 5.181585 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420620 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5847939594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000006 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3280. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 909 681. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3280. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3077 1639. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 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 0.000000480 -0.000000400 0.000001557 2 9 -0.000001290 0.000000026 0.000001261 3 9 -0.000002748 0.000000739 -0.000000902 4 8 -0.000000447 0.000000139 -0.000000449 5 7 -0.000000304 -0.000000212 0.000000110 6 7 -0.000000635 0.000000313 -0.000000939 7 7 -0.000000598 0.000000336 -0.000000455 8 7 0.000000540 -0.000000244 0.000000187 9 7 0.000003518 -0.000000401 -0.000002143 10 6 -0.000000568 0.000000393 -0.000000889 11 6 -0.000001180 -0.000000024 0.000000123 12 6 -0.000000079 0.000000225 0.000000348 13 6 -0.000000769 0.000000101 0.000000290 14 6 -0.000000364 0.000000087 0.000000688 15 6 -0.000000850 0.000000111 0.000000621 16 6 0.000000491 -0.000000239 0.000000886 17 6 0.000001392 -0.000000474 0.000001112 18 6 0.000001286 -0.000000214 0.000000261 19 6 0.000003306 -0.000000628 -0.000001410 20 6 0.000001756 -0.000000381 -0.000000127 21 6 0.000002373 -0.000000542 0.000000025 22 6 0.000002895 -0.000000583 -0.000000418 23 6 0.000002656 -0.000000383 -0.000001224 24 6 0.000002043 -0.000000263 -0.000001269 25 6 0.000001536 -0.000000190 -0.000000803 26 6 -0.000001441 0.000000337 0.000000230 27 6 -0.000001733 0.000000452 -0.000000328 28 6 -0.000002347 0.000000608 -0.000000350 29 6 -0.000002768 0.000000632 0.000000213 30 6 -0.000002360 0.000000391 0.000000828 31 6 -0.000001800 0.000000281 0.000000781 32 1 -0.000000591 0.000000354 -0.000001382 33 1 -0.000001134 0.000000234 0.000000599 34 1 -0.000000048 0.000000123 -0.000000455 35 1 -0.000000692 -0.000000030 0.000001232 36 1 0.000001799 -0.000000637 0.000001333 37 1 0.000002596 -0.000000669 0.000000521 38 1 0.000003421 -0.000000723 -0.000000351 39 1 0.000001862 -0.000000146 -0.000001744 40 1 0.000001033 -0.000000096 -0.000000879 41 1 -0.000001475 0.000000418 -0.000000768 42 1 -0.000003258 0.000000704 0.000000163 43 1 -0.000002599 0.000000386 0.000001186 44 1 -0.000000373 -0.000000077 0.000000855 45 1 0.000000246 -0.000000144 0.000000119 46 1 -0.000000684 0.000000122 0.000000126 47 1 -0.000000730 -0.000000006 0.000000994 48 1 -0.000001364 0.000000194 0.000000639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003518 RMS 0.000001158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000054 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 90 DE= -2.73D-12 DEPred=-3.79D-12 R= 7.21D-01 Trust test= 7.21D-01 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 ITU= -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 ITU= 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00164 0.00231 0.00315 0.00595 0.00641 Eigenvalues --- 0.00733 0.00839 0.01012 0.01269 0.01540 Eigenvalues --- 0.01725 0.01827 0.01883 0.01966 0.01999 Eigenvalues --- 0.02045 0.02119 0.02130 0.02157 0.02170 Eigenvalues --- 0.02194 0.02206 0.02212 0.02216 0.02230 Eigenvalues --- 0.02238 0.02244 0.02266 0.02316 0.02397 Eigenvalues --- 0.02545 0.02864 0.03848 0.04363 0.04573 Eigenvalues --- 0.05016 0.05258 0.05345 0.05530 0.05592 Eigenvalues --- 0.05695 0.05806 0.06351 0.06708 0.06948 Eigenvalues --- 0.07761 0.08343 0.08629 0.09140 0.12205 Eigenvalues --- 0.12961 0.14839 0.15188 0.15439 0.15739 Eigenvalues --- 0.15931 0.15961 0.16002 0.16006 0.16013 Eigenvalues --- 0.16020 0.16049 0.16138 0.16384 0.17862 Eigenvalues --- 0.18909 0.19272 0.20296 0.20505 0.21251 Eigenvalues --- 0.21878 0.22166 0.22712 0.23161 0.23281 Eigenvalues --- 0.23644 0.24119 0.24732 0.24850 0.25015 Eigenvalues --- 0.25161 0.25309 0.25837 0.26526 0.26739 Eigenvalues --- 0.28876 0.29453 0.30304 0.30805 0.31021 Eigenvalues --- 0.32880 0.33135 0.33513 0.34349 0.34451 Eigenvalues --- 0.34499 0.34582 0.34772 0.35176 0.35347 Eigenvalues --- 0.35397 0.35412 0.35497 0.35508 0.35546 Eigenvalues --- 0.35936 0.36000 0.36093 0.36383 0.36784 Eigenvalues --- 0.37835 0.38984 0.39390 0.41565 0.42226 Eigenvalues --- 0.42670 0.42839 0.43806 0.45151 0.45558 Eigenvalues --- 0.45932 0.46663 0.47018 0.47165 0.48051 Eigenvalues --- 0.48727 0.49129 0.49429 0.50098 0.50472 Eigenvalues --- 0.51644 0.51964 0.53024 0.54794 0.57068 Eigenvalues --- 0.62269 0.62815 1.27382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.16574230D-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= 1.64299629D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000345 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 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0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.835376D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890279 8.119134 6.732517 2 9 0 -1.803776 10.940492 2.996050 3 9 0 2.389830 9.349991 -0.061223 4 8 0 1.184740 8.320884 4.460774 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380358 11.051874 5.318099 7 7 0 2.220255 12.969411 4.100026 8 7 0 -0.463667 7.306942 6.529714 9 7 0 3.539814 3.964053 12.103399 10 6 0 3.003851 12.093688 4.783396 11 6 0 1.024069 12.419379 4.223703 12 6 0 0.045827 10.324109 5.215890 13 6 0 0.056651 9.131728 4.223251 14 6 0 -1.257236 8.303655 4.407637 15 6 0 -1.270197 7.079253 3.493594 16 6 0 -1.411894 7.883538 5.839437 17 6 0 -2.157585 7.392677 8.099640 18 6 0 -0.862688 7.023907 7.818929 19 6 0 2.790182 4.486669 11.374263 20 6 0 0.071713 6.376194 8.740875 21 6 0 -0.238645 6.219872 10.101287 22 6 0 0.645796 5.601358 10.966848 23 6 0 1.875804 5.122807 10.486940 24 6 0 2.198799 5.276646 9.130308 25 6 0 1.304632 5.896010 8.273029 26 6 0 0.169394 9.633573 2.793554 27 6 0 1.243579 9.251477 1.988599 28 6 0 1.342941 9.736413 0.693252 29 6 0 0.407537 10.602374 0.147271 30 6 0 -0.664470 10.996172 0.941094 31 6 0 -0.760946 10.509900 2.234350 32 1 0 4.070348 12.227332 4.902242 33 1 0 0.090710 12.798653 3.829350 34 1 0 1.032279 7.882798 5.316704 35 1 0 -2.099172 8.953716 4.149174 36 1 0 -2.714833 7.264414 9.016370 37 1 0 -1.179100 6.595642 10.492200 38 1 0 0.396908 5.487935 12.016529 39 1 0 3.148575 4.907461 8.758163 40 1 0 1.552450 6.009485 7.223281 41 1 0 1.997058 8.581106 2.381977 42 1 0 0.521072 10.960452 -0.869284 43 1 0 -1.421843 11.678350 0.572182 44 1 0 -0.907443 10.855149 5.170797 45 1 0 0.181776 9.945582 6.231837 46 1 0 -0.407545 6.442087 3.701685 47 1 0 -2.179269 6.492772 3.644795 48 1 0 -1.228698 7.381414 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806427 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791635 0.000000 5 N 5.390534 3.511877 5.527329 3.005353 0.000000 6 N 6.195253 4.786575 5.642127 3.102066 1.358620 7 N 7.521486 4.639839 5.517694 4.776111 2.198799 8 N 2.566950 5.242649 7.467058 2.832991 4.553546 9 N 9.351854 12.655769 13.353233 9.107034 10.522618 10 C 7.371359 5.257162 5.601360 4.200869 2.081944 11 C 6.333118 3.419203 5.444909 4.108489 1.349967 12 C 3.972756 2.954430 5.855867 2.424920 1.445254 13 C 4.000770 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767842 3.929558 5.584691 2.916128 5.039249 16 C 1.743193 4.193256 7.170870 2.972287 4.316165 17 C 1.712778 6.225657 9.545143 5.027331 5.968516 18 C 2.547732 6.283745 8.836647 4.141414 5.495394 19 C 8.185857 11.530427 12.433122 8.066906 9.504882 20 C 3.980545 7.573196 9.575702 4.831140 6.284404 21 C 4.689027 8.672848 10.953681 6.185116 7.344653 22 C 6.064040 9.901534 11.777617 7.072148 8.287486 23 C 6.766773 10.173407 11.375282 6.857108 8.319872 24 C 6.303004 9.258990 10.055490 5.665708 7.401315 25 C 4.991266 7.934451 9.086660 4.519698 6.333487 26 C 5.212539 2.375383 3.627741 2.352383 2.869705 27 C 6.393414 3.626858 2.350610 2.642180 3.596459 28 C 7.550395 4.080994 1.347045 4.027776 4.537796 29 C 7.772228 3.622122 2.354022 4.941209 4.900574 30 C 6.839017 2.350311 3.611551 4.792170 4.388056 31 C 5.521171 1.361283 4.067239 3.678920 3.379331 32 H 8.287191 6.308317 5.978229 4.876676 3.123476 33 H 6.261995 2.781408 5.684697 4.652528 2.134586 34 H 4.176942 4.772646 5.737395 0.973540 3.421773 35 H 2.827727 2.316082 6.167302 3.358816 4.033117 36 H 2.444855 7.112513 10.621201 6.089027 6.869036 37 H 4.402770 8.686784 11.475994 6.703902 7.605725 38 H 6.756448 10.767657 12.835861 8.107757 9.165112 39 H 7.133432 9.701814 9.904208 5.828864 7.706013 40 H 4.942602 7.310853 8.057555 3.620666 5.761749 41 H 6.559473 4.515543 2.591270 2.246992 3.837708 42 H 8.803282 4.510668 2.595920 5.984755 5.857772 43 H 7.264575 2.562312 4.511242 5.760903 5.065354 44 H 3.722417 2.353768 6.364868 3.362122 2.057698 45 H 3.608894 3.924612 6.695733 2.604274 2.064520 46 H 4.261737 4.762671 5.517308 2.577103 5.221340 47 H 3.561546 4.510441 6.540255 3.914635 5.947736 48 H 4.657978 3.647267 4.821308 3.282500 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856028 6.720891 0.000000 9 N 9.880377 12.119888 7.633396 0.000000 10 C 1.326660 1.359378 6.163299 10.952656 0.000000 11 C 2.215241 1.322381 5.802419 11.828403 2.082995 12 C 2.447473 3.601515 3.330018 10.004801 3.473955 13 C 3.207065 4.407287 2.986695 10.046593 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149659 10.342602 6.713839 16 C 4.969036 6.487230 1.306935 8.894886 6.191881 17 C 6.459073 8.140169 2.311142 7.761824 7.728997 18 C 5.744216 7.660535 1.378913 6.863048 7.061676 19 C 8.941309 11.189113 6.481600 1.169066 10.067369 20 C 6.237566 8.344113 2.458080 5.399326 7.546444 21 C 7.286035 9.360427 3.740119 4.834659 8.561277 22 C 8.038980 10.194134 4.881402 3.513952 9.270698 23 C 7.881962 10.123266 5.089519 2.593180 9.077229 24 C 6.922367 9.191454 4.239566 3.515749 8.125012 25 C 6.039183 8.263493 2.856004 4.837379 7.312735 26 C 3.643249 4.128040 4.446670 11.409488 4.248033 27 C 3.952121 4.385778 5.226627 11.642110 4.357478 28 C 4.918931 4.777872 6.574987 12.974508 5.004463 29 C 5.552614 4.951069 7.235637 14.029521 5.518924 30 C 5.332190 4.711068 6.699508 13.846435 5.424427 31 C 4.435204 4.291562 5.366327 12.599317 4.814533 32 H 2.100168 2.148738 6.885942 10.973600 1.081388 33 H 3.241929 2.153459 6.144770 12.585960 3.145405 34 H 3.443887 5.363322 2.010189 8.228215 4.680076 35 H 5.082798 5.897938 3.324712 10.952835 6.025156 36 H 7.347315 9.004028 3.354551 7.716394 8.599029 37 H 7.700589 9.645747 4.088898 5.638207 8.961921 38 H 8.930871 11.043917 5.844187 3.493941 10.136584 39 H 7.083644 9.357086 4.875632 3.497669 8.213500 40 H 5.453516 7.657758 2.495828 5.652341 6.713951 41 H 3.856478 4.717915 4.988225 10.872135 4.372491 42 H 6.461347 5.622916 8.310416 15.045029 6.277039 43 H 6.113340 5.232341 7.451140 14.734225 6.123202 44 H 3.296973 3.924175 3.825359 10.739007 4.120956 45 H 2.625369 4.224163 2.732718 9.029416 3.830986 46 H 5.624529 7.047692 2.957849 9.607866 6.689418 47 H 6.661497 7.842824 3.453826 10.519045 7.715660 48 H 5.895609 6.772261 4.157422 11.301404 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427032 1.551523 0.000000 14 C 4.709286 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396144 2.910352 2.515285 1.500156 2.483934 17 C 7.100250 4.665226 4.790985 3.907863 4.701207 18 C 6.752527 4.300296 4.268137 3.664741 4.344841 19 C 10.824859 8.918114 8.954650 8.915428 9.236510 20 C 7.604730 5.292658 5.291704 4.925257 5.461590 21 C 8.635643 6.386923 6.566385 6.147953 6.742717 22 C 9.596797 7.465779 7.634573 7.344875 7.855235 23 C 9.653681 7.627996 7.656015 7.542655 7.914031 24 C 8.744907 6.740537 6.597702 6.588671 6.859728 25 C 7.683105 5.526187 5.331794 5.225053 5.556330 26 C 3.245999 2.521869 1.519405 2.531644 3.014470 27 C 3.883230 3.605628 2.533141 3.606132 3.647278 28 C 4.445680 4.741534 3.805401 4.755037 4.661642 29 C 4.505432 5.089122 4.347359 5.119209 5.140530 30 C 3.956286 4.385211 3.843009 4.429215 4.714278 31 C 3.284801 3.094347 2.554124 3.136399 3.689765 32 H 3.126838 4.462891 5.114055 6.634985 7.550393 33 H 1.081907 2.836878 3.688178 4.728254 5.888662 34 H 4.666400 2.635005 1.925440 2.499081 3.044801 35 H 4.665941 2.759870 2.164427 1.094640 2.151881 36 H 7.970114 5.605946 5.843114 4.944191 5.711594 37 H 8.835379 6.575816 6.874485 6.320231 7.015886 38 H 10.448272 8.352277 8.609773 8.280079 8.829040 39 H 9.027944 7.177382 6.926028 7.062038 7.208184 40 H 7.096718 4.991544 4.581048 4.591884 4.798156 41 H 4.367036 3.856997 2.731054 3.843269 3.763803 42 H 5.321653 6.136786 5.430822 6.169834 6.107950 43 H 4.457041 5.054903 4.690578 5.111397 5.450627 44 H 2.659801 1.092136 2.190320 2.686055 4.147528 45 H 3.295714 1.092663 2.170814 2.845063 4.221616 46 H 6.168471 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798579 4.238802 2.807415 2.169644 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226876 1.375336 0.000000 19 C 7.735015 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269872 1.424115 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212166 5.755862 10.343487 6.781644 27 C 4.873576 7.236565 6.587198 10.638894 7.431942 28 C 6.124172 8.520644 7.937113 11.989092 8.813134 29 C 6.565299 8.951099 8.559978 13.004776 9.582453 30 C 5.851572 8.152261 7.944985 12.773381 9.095205 31 C 4.507567 6.787438 6.584073 11.507729 7.753432 32 H 7.057043 8.507902 7.740642 10.170730 8.059777 33 H 5.518752 7.246709 7.083319 11.545647 8.085260 34 H 2.499446 4.261477 3.254185 7.163654 3.862317 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643883 2.672602 3.409497 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905261 7.166945 6.337465 9.912349 7.000298 42 H 7.629593 10.017276 9.638268 14.034357 10.657040 43 H 6.491893 8.693154 8.630865 13.643547 9.852467 44 H 3.087397 4.704220 4.657576 9.628757 5.810787 45 H 2.635486 3.934288 3.485104 7.940281 4.364392 46 H 2.767035 4.827865 4.182985 8.539179 5.062358 47 H 2.709160 4.544881 4.408954 9.405560 5.572301 48 H 3.437284 5.731459 5.399260 10.211815 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080035 7.953349 6.729249 27 C 8.786542 9.710287 9.469288 8.228957 7.124391 28 C 10.167527 11.096462 10.839079 9.581542 8.497246 29 C 10.895242 11.921836 11.793651 10.595610 9.433058 30 C 10.339415 11.460216 11.492283 10.391079 9.145834 31 C 8.975847 10.115791 10.201885 9.148840 7.875293 32 H 9.038089 9.613040 9.299416 8.348130 7.687459 33 H 9.095385 10.151505 10.316428 9.440593 8.298577 34 H 5.222337 6.105609 5.921184 4.764071 3.572304 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376248 9.187209 8.812772 7.516657 6.511043 42 H 11.975128 12.993439 12.840452 11.623780 10.480669 43 H 11.045305 12.216957 12.334992 11.284165 10.008604 44 H 6.800207 7.975530 8.298649 7.513066 6.253813 45 H 5.387978 6.442665 6.650924 5.853929 4.671863 46 H 6.405686 7.389110 7.279688 6.133615 4.911918 47 H 6.747353 7.898612 8.070648 7.123012 5.823593 48 H 7.807942 8.906282 8.912276 7.802882 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446142 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137275 5.033453 5.599913 6.218233 6.294835 33 H 3.331186 4.159318 4.558564 4.299038 3.487299 34 H 3.189996 3.604749 4.990863 5.874473 5.631876 35 H 2.728791 3.991331 4.940056 5.001688 4.064698 36 H 7.256385 8.307046 9.583872 9.977579 9.129079 37 H 8.385500 9.232230 10.594552 11.206644 10.528681 38 H 10.114413 10.744324 12.131000 12.924275 12.415010 39 H 8.172406 8.265984 9.571932 10.681422 10.616887 40 H 5.888068 6.165048 7.521647 8.513247 8.321518 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881512 4.162336 5.134609 5.198931 4.239022 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367958 3.681514 4.792437 5.532287 5.331657 47 H 4.013161 4.697800 5.624836 5.984402 5.466738 48 H 2.673779 3.133153 3.901839 4.280964 3.955181 31 32 33 34 35 31 C 0.000000 32 H 5.780020 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429247 5.317576 5.221533 0.000000 35 H 2.806974 7.024717 4.436374 3.509413 0.000000 36 H 7.768311 9.359235 8.087278 5.301960 5.188678 37 H 9.148134 9.514214 9.191482 5.773450 6.829423 38 H 11.056753 10.465501 10.980449 7.143299 8.951946 39 H 9.446259 8.324560 9.793603 5.017467 8.071791 40 H 7.105981 7.098497 7.729700 2.723034 5.608295 41 H 3.368773 4.893386 4.849408 3.167184 4.476709 42 H 3.388084 6.892958 5.063730 6.928184 6.006462 43 H 2.136554 7.015337 3.761919 6.552818 4.547227 44 H 2.960301 5.170436 2.563786 3.552279 2.465640 45 H 4.145731 4.700553 3.730986 2.411618 3.244072 46 H 4.338786 7.413630 6.377342 2.599429 3.061066 47 H 4.487572 8.574617 6.704551 3.878337 2.513375 48 H 3.170198 7.589857 5.745138 3.689991 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933407 10.244647 7.448316 5.499922 42 H 11.038928 12.289242 14.000287 11.671770 9.542821 43 H 9.615559 11.148973 13.137815 11.564771 9.231444 44 H 5.563135 6.821622 8.796156 8.043350 5.808978 45 H 4.830386 5.587913 7.306132 6.369214 4.284223 46 H 5.851981 6.835933 8.407984 6.369383 4.053438 47 H 5.453079 6.920829 8.816593 7.552858 5.192769 48 H 6.739347 8.086655 9.892514 8.071558 5.697265 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624383 6.207602 4.699950 0.000000 45 H 4.469728 7.181295 6.132354 1.771868 0.000000 46 H 3.478383 6.493974 6.183934 4.677960 4.361587 47 H 4.837102 6.901370 6.074937 4.793387 4.918253 48 H 3.442181 5.181585 4.690900 4.427828 4.786686 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420619 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850276699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3087. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2381 2217. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3087. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2431 1661. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000707 -0.000000374 0.000001542 2 9 -0.000001379 0.000000126 0.000001296 3 9 -0.000002731 0.000000784 -0.000000893 4 8 -0.000000446 0.000000178 -0.000000394 5 7 -0.000000483 0.000000211 -0.000000098 6 7 -0.000000156 0.000000092 -0.000000599 7 7 -0.000001131 0.000000191 -0.000000345 8 7 0.000000630 -0.000000146 0.000000225 9 7 0.000003614 -0.000000538 -0.000001979 10 6 -0.000000623 0.000000359 -0.000000972 11 6 -0.000000822 0.000000335 0.000000040 12 6 -0.000000337 -0.000000050 0.000000327 13 6 -0.000000623 0.000000068 0.000000120 14 6 -0.000000554 -0.000000030 0.000000761 15 6 -0.000000815 0.000000104 0.000000649 16 6 0.000000177 -0.000000137 0.000000691 17 6 0.000001316 -0.000000480 0.000001035 18 6 0.000001191 -0.000000395 0.000000538 19 6 0.000002892 -0.000000217 -0.000001975 20 6 0.000001778 -0.000000399 -0.000000058 21 6 0.000002462 -0.000000579 0.000000112 22 6 0.000003077 -0.000000662 -0.000000532 23 6 0.000002742 -0.000000475 -0.000001002 24 6 0.000002022 -0.000000304 -0.000001054 25 6 0.000001641 -0.000000292 -0.000000734 26 6 -0.000001393 0.000000246 0.000000173 27 6 -0.000001712 0.000000453 -0.000000381 28 6 -0.000002441 0.000000591 -0.000000372 29 6 -0.000002726 0.000000570 0.000000198 30 6 -0.000002368 0.000000423 0.000000716 31 6 -0.000001731 0.000000306 0.000000767 32 1 -0.000000559 0.000000319 -0.000001417 33 1 -0.000001100 0.000000121 0.000000581 34 1 -0.000000005 0.000000029 -0.000000368 35 1 -0.000000655 -0.000000066 0.000001217 36 1 0.000001841 -0.000000626 0.000001331 37 1 0.000002575 -0.000000660 0.000000509 38 1 0.000003388 -0.000000692 -0.000000421 39 1 0.000001843 -0.000000119 -0.000001774 40 1 0.000001046 -0.000000088 -0.000000889 41 1 -0.000001498 0.000000484 -0.000000824 42 1 -0.000003258 0.000000712 0.000000189 43 1 -0.000002607 0.000000407 0.000001183 44 1 -0.000000282 -0.000000069 0.000000846 45 1 0.000000287 -0.000000088 0.000000296 46 1 -0.000000699 0.000000142 0.000000126 47 1 -0.000000720 0.000000015 0.000000998 48 1 -0.000001374 0.000000219 0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003614 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000043 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 91 DE= 1.14D-11 DEPred=-1.84D-12 R=-6.19D+00 Trust test=-6.19D+00 RLast= 1.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 ITU= 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 ITU= 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00164 0.00230 0.00313 0.00594 0.00642 Eigenvalues --- 0.00732 0.00836 0.01007 0.01279 0.01538 Eigenvalues --- 0.01729 0.01828 0.01881 0.01966 0.01999 Eigenvalues --- 0.02045 0.02119 0.02130 0.02157 0.02170 Eigenvalues --- 0.02194 0.02207 0.02211 0.02216 0.02230 Eigenvalues --- 0.02238 0.02244 0.02264 0.02322 0.02400 Eigenvalues --- 0.02553 0.02868 0.03847 0.04363 0.04569 Eigenvalues --- 0.05012 0.05258 0.05345 0.05524 0.05589 Eigenvalues --- 0.05691 0.05806 0.06330 0.06713 0.06932 Eigenvalues --- 0.07779 0.08354 0.08612 0.09138 0.12207 Eigenvalues --- 0.12920 0.14848 0.15131 0.15426 0.15730 Eigenvalues --- 0.15926 0.15955 0.16001 0.16006 0.16012 Eigenvalues --- 0.16019 0.16049 0.16145 0.16391 0.17885 Eigenvalues --- 0.18917 0.19250 0.20221 0.20438 0.21255 Eigenvalues --- 0.21881 0.22161 0.22705 0.23152 0.23254 Eigenvalues --- 0.23644 0.24061 0.24730 0.24864 0.25010 Eigenvalues --- 0.25166 0.25323 0.25849 0.26534 0.26770 Eigenvalues --- 0.28845 0.29405 0.30310 0.30827 0.31033 Eigenvalues --- 0.32959 0.33105 0.33542 0.34354 0.34453 Eigenvalues --- 0.34492 0.34583 0.34773 0.35177 0.35343 Eigenvalues --- 0.35395 0.35411 0.35496 0.35509 0.35542 Eigenvalues --- 0.35945 0.36001 0.36097 0.36385 0.36785 Eigenvalues --- 0.37845 0.38968 0.39406 0.41665 0.42217 Eigenvalues --- 0.42630 0.42813 0.43815 0.45148 0.45573 Eigenvalues --- 0.45968 0.46663 0.47018 0.47164 0.48057 Eigenvalues --- 0.48725 0.49145 0.49377 0.50016 0.50432 Eigenvalues --- 0.51662 0.51974 0.53032 0.54743 0.57071 Eigenvalues --- 0.62239 0.62767 1.27375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.33982503D-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= 1.63730077D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000305 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 -0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 -0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 -0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 -0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 -0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 -0.00000 0.00000 -0.00000 -0.00000 1.98707 A40 2.13953 -0.00000 0.00000 -0.00000 -0.00000 2.13953 A41 2.15658 0.00000 0.00000 0.00000 0.00000 2.15658 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 0.00000 0.00000 0.00000 0.00000 2.09263 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 -0.00000 0.00000 -0.00000 -0.00000 2.09630 A58 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A59 2.08828 0.00000 0.00000 0.00000 0.00000 2.08829 A60 2.09317 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 0.00000 0.00000 -0.00000 -0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A68 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A77 2.12065 -0.00000 0.00000 -0.00000 -0.00000 2.12065 A78 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 -0.00000 0.00000 -0.00000 -0.00000 2.12053 A80 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A81 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A82 2.05418 -0.00000 0.00000 -0.00000 -0.00000 2.05418 A83 2.15122 0.00000 0.00000 0.00000 0.00000 2.15122 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12077 -0.00000 0.00000 -0.00000 -0.00000 -3.12078 D5 1.21597 -0.00000 0.00000 -0.00000 -0.00000 1.21597 D6 -0.88240 0.00000 0.00000 0.00000 0.00000 -0.88240 D7 -2.97685 0.00000 0.00000 0.00000 0.00000 -2.97685 D8 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D9 3.04117 -0.00000 0.00000 -0.00000 -0.00000 3.04117 D10 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D11 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D12 -3.03408 0.00000 0.00000 -0.00000 -0.00000 -3.03408 D13 0.12438 -0.00000 0.00000 -0.00000 -0.00000 0.12438 D14 -1.35392 -0.00000 0.00000 0.00000 0.00000 -1.35392 D15 2.79310 -0.00000 0.00000 0.00000 0.00000 2.79310 D16 0.75410 0.00000 0.00000 0.00000 0.00000 0.75410 D17 1.65459 -0.00000 0.00000 0.00000 0.00000 1.65459 D18 -0.48158 -0.00000 0.00000 0.00000 0.00000 -0.48158 D19 -2.52057 0.00000 0.00000 0.00000 0.00000 -2.52057 D20 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D21 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D22 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D23 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D24 0.00897 0.00000 0.00000 0.00000 0.00000 0.00897 D25 3.13274 0.00000 0.00000 0.00000 0.00000 3.13275 D26 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D27 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D28 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D29 -3.14095 0.00000 0.00000 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3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.075644D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890279 8.119134 6.732515 2 9 0 -1.803774 10.940495 2.996053 3 9 0 2.389826 9.349993 -0.061227 4 8 0 1.184741 8.320881 4.460771 5 7 0 1.092983 11.284481 4.951491 6 7 0 2.380361 11.051871 5.318097 7 7 0 2.220254 12.969411 4.100029 8 7 0 -0.463668 7.306940 6.529713 9 7 0 3.539813 3.964059 12.103403 10 6 0 3.003852 12.093687 4.783396 11 6 0 1.024069 12.419378 4.223707 12 6 0 0.045830 10.324106 5.215891 13 6 0 0.056652 9.131726 4.223249 14 6 0 -1.257236 8.303654 4.407636 15 6 0 -1.270197 7.079252 3.493593 16 6 0 -1.411894 7.883537 5.839436 17 6 0 -2.157586 7.392676 8.099639 18 6 0 -0.862689 7.023905 7.818928 19 6 0 2.790182 4.486674 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219872 10.101287 22 6 0 0.645795 5.601360 10.966849 23 6 0 1.875803 5.122810 10.486941 24 6 0 2.198799 5.276648 9.130310 25 6 0 1.304632 5.896010 8.273030 26 6 0 0.169395 9.633573 2.793553 27 6 0 1.243577 9.251477 1.988596 28 6 0 1.342938 9.736414 0.693249 29 6 0 0.407534 10.602377 0.147271 30 6 0 -0.664471 10.996176 0.941096 31 6 0 -0.760946 10.509902 2.234352 32 1 0 4.070350 12.227330 4.902239 33 1 0 0.090709 12.798652 3.829355 34 1 0 1.032281 7.882794 5.316702 35 1 0 -2.099170 8.953715 4.149172 36 1 0 -2.714834 7.264413 9.016369 37 1 0 -1.179102 6.595642 10.492199 38 1 0 0.396906 5.487938 12.016530 39 1 0 3.148576 4.907464 8.758166 40 1 0 1.552450 6.009484 7.223282 41 1 0 1.997057 8.581104 2.381972 42 1 0 0.521068 10.960456 -0.869284 43 1 0 -1.421843 11.678355 0.572186 44 1 0 -0.907440 10.855146 5.170800 45 1 0 0.181780 9.945577 6.231837 46 1 0 -0.407545 6.442086 3.701683 47 1 0 -2.179269 6.492772 3.644793 48 1 0 -1.228697 7.381413 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806425 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669830 4.235446 4.791636 0.000000 5 N 5.390533 3.511875 5.527331 3.005354 0.000000 6 N 6.195254 4.786572 5.642128 3.102067 1.358620 7 N 7.521484 4.639834 5.517698 4.776113 2.198799 8 N 2.566950 5.242648 7.467060 2.832992 4.553546 9 N 9.351854 12.655765 13.353239 9.107034 10.522614 10 C 7.371358 5.257158 5.601362 4.200871 2.081944 11 C 6.333115 3.419199 5.444913 4.108491 1.349967 12 C 3.972755 2.954429 5.855868 2.424920 1.445254 13 C 4.000770 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040428 5.862305 2.442615 3.834663 15 C 3.767843 3.929561 5.584691 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972288 4.316164 17 C 1.712778 6.225656 9.545144 5.027332 5.968516 18 C 2.547732 6.283743 8.836650 4.141416 5.495394 19 C 8.185856 11.530424 12.433127 8.066907 9.504878 20 C 3.980545 7.573195 9.575706 4.831142 6.284403 21 C 4.689027 8.672846 10.953685 6.185118 7.344651 22 C 6.064040 9.901532 11.777621 7.072150 8.287483 23 C 6.766773 10.173404 11.375287 6.857109 8.319868 24 C 6.303005 9.258988 10.055496 5.665709 7.401312 25 C 4.991267 7.934450 9.086665 4.519699 6.333485 26 C 5.212538 2.375383 3.627741 2.352383 2.869706 27 C 6.393414 3.626858 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027777 4.537798 29 C 7.772227 3.622122 2.354021 4.941210 4.900575 30 C 6.839015 2.350311 3.611551 4.792171 4.388056 31 C 5.521169 1.361283 4.067239 3.678921 3.379330 32 H 8.287191 6.308313 5.978230 4.876677 3.123476 33 H 6.261990 2.781403 5.684701 4.652530 2.134586 34 H 4.176944 4.772646 5.737397 0.973540 3.421774 35 H 2.827727 2.316083 6.167300 3.358816 4.033117 36 H 2.444855 7.112510 10.621203 6.089029 6.869035 37 H 4.402769 8.686781 11.475997 6.703904 7.605724 38 H 6.756448 10.767654 12.835865 8.107758 9.165109 39 H 7.133432 9.701813 9.904214 5.828864 7.706009 40 H 4.942602 7.310853 8.057560 3.620667 5.761748 41 H 6.559474 4.515544 2.591270 2.246994 3.837711 42 H 8.803281 4.510667 2.595920 5.984756 5.857773 43 H 7.264573 2.562312 4.511242 5.760904 5.065353 44 H 3.722414 2.353767 6.364869 3.362122 2.057698 45 H 3.608895 3.924612 6.695734 2.604274 2.064520 46 H 4.261737 4.762673 5.517309 2.577103 5.221341 47 H 3.561547 4.510444 6.540255 3.914635 5.947737 48 H 4.657978 3.647271 4.821307 3.282499 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856029 6.720891 0.000000 9 N 9.880374 12.119884 7.633396 0.000000 10 C 1.326660 1.359378 6.163300 10.952653 0.000000 11 C 2.215241 1.322381 5.802418 11.828398 2.082995 12 C 2.447473 3.601515 3.330016 10.004796 3.473956 13 C 3.207066 4.407287 2.986696 10.046592 4.215800 14 C 4.649059 5.827251 2.475156 10.053287 5.715105 15 C 5.695357 6.873499 3.149660 10.342604 6.713840 16 C 4.969037 6.487230 1.306935 8.894886 6.191882 17 C 6.459075 8.140168 2.311142 7.761823 7.728999 18 C 5.744218 7.660534 1.378913 6.863047 7.061677 19 C 8.941306 11.189109 6.481599 1.169066 10.067367 20 C 6.237567 8.344112 2.458080 5.399325 7.546445 21 C 7.286036 9.360425 3.740119 4.834658 8.561277 22 C 8.038980 10.194132 4.881402 3.513951 9.270698 23 C 7.881960 10.123263 5.089519 2.593180 9.077228 24 C 6.922365 9.191452 4.239566 3.515748 8.125011 25 C 6.039182 8.263492 2.856004 4.837378 7.312735 26 C 3.643249 4.128041 4.446671 11.409488 4.248033 27 C 3.952122 4.385782 5.226629 11.642113 4.357480 28 C 4.918932 4.777876 6.574989 12.974512 5.004465 29 C 5.552614 4.951070 7.235638 14.029523 5.518924 30 C 5.332189 4.711067 6.699509 13.846435 5.424425 31 C 4.435203 4.291560 5.366327 12.599316 4.814531 32 H 2.100168 2.148738 6.885944 10.973600 1.081388 33 H 3.241929 2.153459 6.144768 12.585954 3.145405 34 H 3.443889 5.363324 2.010191 8.228215 4.680078 35 H 5.082799 5.897937 3.324712 10.952835 6.025156 36 H 7.347317 9.004026 3.354551 7.716394 8.599030 37 H 7.700591 9.645745 4.088898 5.638206 8.961922 38 H 8.930871 11.043914 5.844187 3.493940 10.136584 39 H 7.083641 9.357084 4.875632 3.497669 8.213498 40 H 5.453516 7.657758 2.495829 5.652341 6.713951 41 H 3.856480 4.717920 4.988228 10.872140 4.372495 42 H 6.461347 5.622918 8.310417 15.045032 6.277039 43 H 6.113338 5.232339 7.451141 14.734224 6.123199 44 H 3.296973 3.924174 3.825355 10.739000 4.120956 45 H 2.625370 4.224163 2.732717 9.029409 3.830986 46 H 5.624529 7.047693 2.957850 9.607869 6.689419 47 H 6.661498 7.842825 3.453827 10.519048 7.715660 48 H 5.895609 6.772262 4.157423 11.301405 6.752255 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709286 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100247 4.665225 4.790985 3.907863 4.701208 18 C 6.752525 4.300294 4.268138 3.664742 4.344841 19 C 10.824853 8.918108 8.954648 8.915427 9.236511 20 C 7.604728 5.292655 5.291704 4.925258 5.461591 21 C 8.635640 6.386921 6.566386 6.147953 6.742718 22 C 9.596793 7.465776 7.634573 7.344875 7.855237 23 C 9.653677 7.627991 7.656014 7.542656 7.914032 24 C 8.744904 6.740533 6.597702 6.588672 6.859730 25 C 7.683103 5.526184 5.331795 5.225053 5.556332 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883234 3.605629 2.533142 3.606132 3.647278 28 C 4.445684 4.741535 3.805402 4.755037 4.661643 29 C 4.505434 5.089123 4.347359 5.119209 5.140531 30 C 3.956287 4.385211 3.843009 4.429215 4.714280 31 C 3.284800 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688179 4.728253 5.888662 34 H 4.666402 2.635005 1.925440 2.499081 3.044800 35 H 4.665941 2.759871 2.164427 1.094640 2.151881 36 H 7.970111 5.605945 5.843114 4.944191 5.711594 37 H 8.835376 6.575814 6.874485 6.320231 7.015887 38 H 10.448268 8.352273 8.609773 8.280079 8.829041 39 H 9.027941 7.177378 6.926027 7.062039 7.208186 40 H 7.096716 4.991541 4.581048 4.591885 4.798158 41 H 4.367040 3.856998 2.731054 3.843269 3.763803 42 H 5.321655 6.136786 5.430822 6.169834 6.107951 43 H 4.457039 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714599 1.404093 22 C 5.977690 4.391885 3.769425 2.450899 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806147 24 C 5.537403 4.951561 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212166 5.755862 10.343487 6.781645 27 C 4.873577 7.236567 6.587200 10.638897 7.431944 28 C 6.124172 8.520645 7.937115 11.989095 8.813137 29 C 6.565299 8.951099 8.559979 13.004777 9.582454 30 C 5.851572 8.152259 7.944985 12.773381 9.095205 31 C 4.507567 6.787437 6.584073 11.507728 7.753432 32 H 7.057044 8.507904 7.740645 10.170729 8.059779 33 H 5.518750 7.246705 7.083316 11.545640 8.085257 34 H 2.499448 4.261479 3.254187 7.163653 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695620 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409480 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912354 7.000303 42 H 7.629593 10.017276 9.638269 14.034359 10.657042 43 H 6.491892 8.693153 8.630864 13.643546 9.852467 44 H 3.087395 4.704217 4.657573 9.628750 5.810782 45 H 2.635486 3.934288 3.485102 7.940274 4.364389 46 H 2.767035 4.827865 4.182986 8.539181 5.062359 47 H 2.709160 4.544881 4.408955 9.405563 5.572302 48 H 3.437284 5.731459 5.399260 10.211816 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076065 9.126251 9.080035 7.953350 6.729250 27 C 8.786545 9.710289 9.469291 8.228961 7.124394 28 C 10.167529 11.096465 10.839082 9.581546 8.497249 29 C 10.895243 11.921837 11.793653 10.595613 9.433060 30 C 10.339415 11.460216 11.492283 10.391080 9.145835 31 C 8.975847 10.115790 10.201884 9.148841 7.875293 32 H 9.038092 9.613041 9.299417 8.348130 7.687460 33 H 9.095381 10.151500 10.316423 9.440589 8.298574 34 H 5.222339 6.105610 5.921184 4.764071 3.572305 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146581 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142796 1.084555 41 H 8.376253 9.187214 8.812777 7.516662 6.511048 42 H 11.975129 12.993441 12.840454 11.623783 10.480672 43 H 11.045304 12.216956 12.334991 11.284166 10.008605 44 H 6.800202 7.975524 8.298643 7.513061 6.253809 45 H 5.387975 6.442660 6.650918 5.853923 4.671858 46 H 6.405687 7.389112 7.279690 6.133618 4.911920 47 H 6.747355 7.898614 8.070650 7.123014 5.823595 48 H 7.807943 8.906283 8.912278 7.802884 6.527035 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137274 5.033454 5.599913 6.218232 6.294833 33 H 3.331187 4.159322 4.558568 4.299040 3.487300 34 H 3.189997 3.604750 4.990865 5.874474 5.631877 35 H 2.728790 3.991330 4.940054 5.001686 4.064697 36 H 7.256385 8.307047 9.583873 9.977579 9.129078 37 H 8.385501 9.232232 10.594554 11.206644 10.528681 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172407 8.265987 9.571937 10.681425 10.616888 40 H 5.888069 6.165051 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134610 5.198932 4.239023 45 H 3.452434 4.428802 5.662861 6.124075 5.460022 46 H 3.367959 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697799 5.624835 5.984402 5.466739 48 H 2.673780 3.133152 3.901838 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780017 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317578 5.221534 0.000000 35 H 2.806974 7.024717 4.436372 3.509413 0.000000 36 H 7.768309 9.359238 8.087273 5.301962 5.188678 37 H 9.148133 9.514217 9.191477 5.773452 6.829424 38 H 11.056752 10.465503 10.980444 7.143300 8.951946 39 H 9.446260 8.324559 9.793599 5.017467 8.071791 40 H 7.105982 7.098498 7.729698 2.723034 5.608295 41 H 3.368773 4.893389 4.849412 3.167186 4.476708 42 H 3.388084 6.892956 5.063732 6.928186 6.006460 43 H 2.136554 7.015334 3.761918 6.552819 4.547226 44 H 2.960301 5.170436 2.563785 3.552278 2.465641 45 H 4.145731 4.700554 3.730985 2.411618 3.244074 46 H 4.338788 7.413631 6.377343 2.599427 3.061066 47 H 4.487574 8.574617 6.704550 3.878336 2.513375 48 H 3.170200 7.589857 5.745139 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448321 5.499926 42 H 11.038927 12.289243 14.000288 11.671773 9.542824 43 H 9.615556 11.148971 13.137813 11.564772 9.231446 44 H 5.563131 6.821618 8.796151 8.043344 5.808974 45 H 4.830386 5.587912 7.306128 6.369207 4.284219 46 H 5.851981 6.835934 8.407985 6.369385 4.053441 47 H 5.453080 6.920830 8.816595 7.552861 5.192771 48 H 6.739347 8.086655 9.892516 8.071561 5.697267 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207603 4.699950 0.000000 45 H 4.469729 7.181296 6.132355 1.771868 0.000000 46 H 3.478383 6.493977 6.183937 4.677959 4.361586 47 H 4.837101 6.901371 6.074939 4.793386 4.918253 48 H 3.442178 5.181586 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420620 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849572229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3222 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2607 499. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000639 -0.000000420 0.000001513 2 9 -0.000001380 0.000000091 0.000001307 3 9 -0.000002756 0.000000755 -0.000000900 4 8 -0.000000476 0.000000176 -0.000000475 5 7 -0.000000500 0.000000167 -0.000000111 6 7 -0.000000180 0.000000137 -0.000000723 7 7 -0.000001066 0.000000259 -0.000000447 8 7 0.000000662 -0.000000200 0.000000248 9 7 0.000003552 -0.000000450 -0.000002090 10 6 -0.000000624 0.000000263 -0.000000875 11 6 -0.000000884 0.000000237 0.000000051 12 6 -0.000000253 -0.000000006 0.000000359 13 6 -0.000000661 0.000000097 0.000000240 14 6 -0.000000428 0.000000019 0.000000750 15 6 -0.000000856 0.000000084 0.000000611 16 6 0.000000194 -0.000000157 0.000000786 17 6 0.000001406 -0.000000448 0.000001057 18 6 0.000001250 -0.000000373 0.000000458 19 6 0.000003375 -0.000000638 -0.000001385 20 6 0.000001746 -0.000000367 -0.000000135 21 6 0.000002387 -0.000000521 -0.000000063 22 6 0.000002752 -0.000000515 -0.000000423 23 6 0.000002659 -0.000000399 -0.000001173 24 6 0.000002048 -0.000000231 -0.000001423 25 6 0.000001492 -0.000000183 -0.000000790 26 6 -0.000001355 0.000000292 0.000000249 27 6 -0.000001753 0.000000451 -0.000000347 28 6 -0.000002355 0.000000599 -0.000000358 29 6 -0.000002727 0.000000600 0.000000189 30 6 -0.000002382 0.000000417 0.000000765 31 6 -0.000001728 0.000000249 0.000000753 32 1 -0.000000548 0.000000358 -0.000001381 33 1 -0.000001084 0.000000153 0.000000615 34 1 -0.000000031 0.000000103 -0.000000442 35 1 -0.000000679 -0.000000033 0.000001232 36 1 0.000001818 -0.000000626 0.000001342 37 1 0.000002593 -0.000000673 0.000000521 38 1 0.000003417 -0.000000728 -0.000000322 39 1 0.000001910 -0.000000163 -0.000001755 40 1 0.000001047 -0.000000104 -0.000000854 41 1 -0.000001493 0.000000450 -0.000000777 42 1 -0.000003252 0.000000707 0.000000171 43 1 -0.000002612 0.000000397 0.000001200 44 1 -0.000000359 -0.000000046 0.000000861 45 1 0.000000258 -0.000000113 0.000000211 46 1 -0.000000688 0.000000133 0.000000131 47 1 -0.000000724 -0.000000004 0.000000990 48 1 -0.000001369 0.000000206 0.000000641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003552 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000032 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 92 DE= -2.18D-11 DEPred=-1.08D-12 R= 2.03D+01 Trust test= 2.03D+01 RLast= 8.64D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 ITU= 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 ITU= 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00164 0.00230 0.00315 0.00593 0.00642 Eigenvalues --- 0.00731 0.00829 0.01001 0.01277 0.01537 Eigenvalues --- 0.01731 0.01829 0.01881 0.01966 0.01999 Eigenvalues --- 0.02045 0.02120 0.02130 0.02158 0.02170 Eigenvalues --- 0.02194 0.02207 0.02211 0.02216 0.02230 Eigenvalues --- 0.02238 0.02244 0.02264 0.02322 0.02404 Eigenvalues --- 0.02553 0.02870 0.03846 0.04365 0.04574 Eigenvalues --- 0.05009 0.05259 0.05346 0.05518 0.05588 Eigenvalues --- 0.05689 0.05805 0.06344 0.06714 0.06960 Eigenvalues --- 0.07772 0.08353 0.08595 0.09133 0.12199 Eigenvalues --- 0.12894 0.14852 0.15089 0.15421 0.15730 Eigenvalues --- 0.15921 0.15953 0.16000 0.16006 0.16011 Eigenvalues --- 0.16019 0.16050 0.16152 0.16393 0.17889 Eigenvalues --- 0.18928 0.19290 0.20164 0.20433 0.21264 Eigenvalues --- 0.21887 0.22163 0.22723 0.23145 0.23235 Eigenvalues --- 0.23642 0.24019 0.24730 0.24873 0.25011 Eigenvalues --- 0.25165 0.25323 0.25850 0.26529 0.26813 Eigenvalues --- 0.28840 0.29353 0.30311 0.30849 0.31035 Eigenvalues --- 0.33029 0.33144 0.33548 0.34362 0.34457 Eigenvalues --- 0.34489 0.34584 0.34784 0.35189 0.35351 Eigenvalues --- 0.35393 0.35406 0.35498 0.35510 0.35550 Eigenvalues --- 0.35950 0.36002 0.36088 0.36415 0.36791 Eigenvalues --- 0.37856 0.39023 0.39432 0.41588 0.42215 Eigenvalues --- 0.42602 0.42852 0.43810 0.45165 0.45584 Eigenvalues --- 0.45910 0.46662 0.47018 0.47165 0.48057 Eigenvalues --- 0.48769 0.49144 0.49367 0.50019 0.50425 Eigenvalues --- 0.51673 0.51958 0.53036 0.54691 0.57075 Eigenvalues --- 0.62256 0.62756 1.27374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-7.97931697D-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= 1.63500669D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000339 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 -0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.531760D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119137 6.732517 2 9 0 -1.803776 10.940492 2.996050 3 9 0 2.389830 9.349992 -0.061223 4 8 0 1.184741 8.320883 4.460774 5 7 0 1.092981 11.284484 4.951490 6 7 0 2.380358 11.051875 5.318097 7 7 0 2.220252 12.969412 4.100025 8 7 0 -0.463667 7.306941 6.529714 9 7 0 3.539813 3.964050 12.103399 10 6 0 3.003850 12.093690 4.783394 11 6 0 1.024067 12.419380 4.223703 12 6 0 0.045828 10.324109 5.215890 13 6 0 0.056651 9.131728 4.223250 14 6 0 -1.257236 8.303654 4.407637 15 6 0 -1.270196 7.079252 3.493595 16 6 0 -1.411893 7.883538 5.839437 17 6 0 -2.157584 7.392680 8.099641 18 6 0 -0.862688 7.023907 7.818929 19 6 0 2.790181 4.486667 11.374263 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238645 6.219873 10.101287 22 6 0 0.645796 5.601358 10.966848 23 6 0 1.875803 5.122806 10.486940 24 6 0 2.198798 5.276644 9.130308 25 6 0 1.304632 5.896008 8.273029 26 6 0 0.169395 9.633573 2.793554 27 6 0 1.243579 9.251477 1.988599 28 6 0 1.342941 9.736414 0.693252 29 6 0 0.407537 10.602375 0.147271 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070347 12.227334 4.902239 33 1 0 0.090707 12.798653 3.829350 34 1 0 1.032280 7.882797 5.316704 35 1 0 -2.099171 8.953715 4.149173 36 1 0 -2.714832 7.264418 9.016371 37 1 0 -1.179100 6.595644 10.492201 38 1 0 0.396908 5.487936 12.016530 39 1 0 3.148573 4.907457 8.758163 40 1 0 1.552449 6.009482 7.223281 41 1 0 1.997059 8.581106 2.381977 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421842 11.678350 0.572183 44 1 0 -0.907443 10.855148 5.170798 45 1 0 0.181777 9.945581 6.231837 46 1 0 -0.407543 6.442086 3.701686 47 1 0 -2.179268 6.492771 3.644795 48 1 0 -1.228696 7.381412 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806425 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390532 3.511876 5.527329 3.005354 0.000000 6 N 6.195252 4.786573 5.642126 3.102067 1.358620 7 N 7.521483 4.639836 5.517694 4.776112 2.198799 8 N 2.566950 5.242649 7.467058 2.832992 4.553547 9 N 9.351854 12.655769 13.353234 9.107034 10.522620 10 C 7.371356 5.257160 5.601359 4.200870 2.081944 11 C 6.333114 3.419201 5.444910 4.108490 1.349967 12 C 3.972754 2.954429 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767843 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170870 2.972287 4.316165 17 C 1.712778 6.225656 9.545143 5.027331 5.968515 18 C 2.547732 6.283744 8.836648 4.141415 5.495395 19 C 8.185857 11.530427 12.433124 8.066907 9.504884 20 C 3.980545 7.573196 9.575703 4.831141 6.284405 21 C 4.689027 8.672847 10.953682 6.185116 7.344653 22 C 6.064040 9.901534 11.777618 7.072149 8.287487 23 C 6.766773 10.173407 11.375284 6.857109 8.319874 24 C 6.303004 9.258990 10.055492 5.665709 7.401317 25 C 4.991266 7.934451 9.086662 4.519699 6.333489 26 C 5.212538 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642180 3.596459 28 C 7.550395 4.080994 1.347045 4.027776 4.537796 29 C 7.772227 3.622122 2.354021 4.941209 4.900573 30 C 6.839016 2.350311 3.611551 4.792170 4.388055 31 C 5.521169 1.361283 4.067239 3.678920 3.379330 32 H 8.287189 6.308315 5.978227 4.876676 3.123476 33 H 6.261990 2.781406 5.684698 4.652529 2.134586 34 H 4.176942 4.772646 5.737395 0.973540 3.421774 35 H 2.827727 2.316082 6.167301 3.358816 4.033117 36 H 2.444855 7.112511 10.621201 6.089027 6.869034 37 H 4.402770 8.686783 11.475995 6.703902 7.605725 38 H 6.756448 10.767657 12.835862 8.107757 9.165112 39 H 7.133432 9.701815 9.904210 5.828865 7.706016 40 H 4.942601 7.310854 8.057557 3.620667 5.761752 41 H 6.559473 4.515544 2.591270 2.246992 3.837708 42 H 8.803281 4.510668 2.595920 5.984755 5.857771 43 H 7.264573 2.562312 4.511242 5.760903 5.065353 44 H 3.722413 2.353768 6.364869 3.362122 2.057698 45 H 3.608892 3.924613 6.695733 2.604274 2.064520 46 H 4.261738 4.762672 5.517309 2.577103 5.221340 47 H 3.561548 4.510442 6.540255 3.914635 5.947736 48 H 4.657979 3.647268 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856030 6.720892 0.000000 9 N 9.880380 12.119892 7.633396 0.000000 10 C 1.326660 1.359378 6.163301 10.952660 0.000000 11 C 2.215242 1.322381 5.802419 11.828406 2.082995 12 C 2.447473 3.601515 3.330018 10.004801 3.473955 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149659 10.342601 6.713839 16 C 4.969036 6.487230 1.306935 8.894886 6.191881 17 C 6.459072 8.140167 2.311142 7.761824 7.728997 18 C 5.744217 7.660535 1.378913 6.863048 7.061677 19 C 8.941312 11.189116 6.481599 1.169066 10.067373 20 C 6.237568 8.344114 2.458080 5.399326 7.546446 21 C 7.286037 9.360428 3.740119 4.834659 8.561278 22 C 8.038982 10.194135 4.881402 3.513952 9.270701 23 C 7.881965 10.123268 5.089519 2.593180 9.077232 24 C 6.922370 9.191458 4.239566 3.515749 8.125016 25 C 6.039186 8.263496 2.856004 4.837379 7.312739 26 C 3.643248 4.128039 4.446670 11.409488 4.248032 27 C 3.952120 4.385778 5.226628 11.642111 4.357477 28 C 4.918929 4.777872 6.574988 12.974509 5.004462 29 C 5.552613 4.951067 7.235637 14.029522 5.518922 30 C 5.332188 4.711066 6.699509 13.846435 5.424425 31 C 4.435203 4.291560 5.366327 12.599317 4.814531 32 H 2.100168 2.148738 6.885944 10.973606 1.081388 33 H 3.241929 2.153459 6.144770 12.585961 3.145405 34 H 3.443888 5.363323 2.010190 8.228215 4.680077 35 H 5.082798 5.897937 3.324712 10.952835 6.025156 36 H 7.347314 9.004026 3.354551 7.716394 8.599028 37 H 7.700590 9.645746 4.088898 5.638207 8.961922 38 H 8.930873 11.043918 5.844187 3.493941 10.136586 39 H 7.083648 9.357090 4.875632 3.497669 8.213505 40 H 5.453520 7.657762 2.495828 5.652341 6.713955 41 H 3.856477 4.717916 4.988226 10.872136 4.372491 42 H 6.461345 5.622914 8.310417 15.045030 6.277036 43 H 6.113338 5.232339 7.451141 14.734225 6.123199 44 H 3.296974 3.924175 3.825358 10.739007 4.120956 45 H 2.625369 4.224163 2.732719 9.029416 3.830986 46 H 5.624529 7.047692 2.957848 9.607865 6.689419 47 H 6.661498 7.842824 3.453826 10.519044 7.715660 48 H 5.895608 6.772261 4.157422 11.301402 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427032 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396143 2.910351 2.515285 1.500156 2.483934 17 C 7.100247 4.665224 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824861 8.918114 8.954650 8.915428 9.236509 20 C 7.604731 5.292657 5.291704 4.925257 5.461590 21 C 8.635643 6.386923 6.566385 6.147953 6.742717 22 C 9.596797 7.465779 7.634574 7.344875 7.855235 23 C 9.653683 7.627996 7.656015 7.542655 7.914030 24 C 8.744910 6.740538 6.597703 6.588671 6.859727 25 C 7.683107 5.526188 5.331795 5.225053 5.556329 26 C 3.245999 2.521869 1.519405 2.531644 3.014471 27 C 3.883231 3.605629 2.533141 3.606132 3.647279 28 C 4.445681 4.741535 3.805401 4.755037 4.661643 29 C 4.505431 5.089122 4.347359 5.119209 5.140531 30 C 3.956285 4.385211 3.843009 4.429215 4.714279 31 C 3.284800 3.094347 2.554124 3.136399 3.689766 32 H 3.126838 4.462891 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688179 4.728253 5.888662 34 H 4.666401 2.635005 1.925440 2.499081 3.044800 35 H 4.665941 2.759870 2.164427 1.094640 2.151881 36 H 7.970111 5.605944 5.843113 4.944191 5.711595 37 H 8.835378 6.575815 6.874484 6.320231 7.015886 38 H 10.448272 8.352276 8.609773 8.280079 8.829040 39 H 9.027947 7.177384 6.926028 7.062038 7.208182 40 H 7.096721 4.991545 4.581049 4.591884 4.798155 41 H 4.367037 3.856997 2.731054 3.843269 3.763803 42 H 5.321653 6.136785 5.430822 6.169834 6.107951 43 H 4.457039 5.054903 4.690579 5.111397 5.450628 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845063 4.221616 46 H 6.168472 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798579 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424115 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873576 7.236565 6.587198 10.638895 7.431942 28 C 6.124172 8.520644 7.937113 11.989093 8.813135 29 C 6.565299 8.951099 8.559978 13.004776 9.582453 30 C 5.851572 8.152260 7.944985 12.773382 9.095205 31 C 4.507567 6.787437 6.584073 11.507730 7.753433 32 H 7.057043 8.507901 7.740644 10.170735 8.059780 33 H 5.518751 7.246706 7.083318 11.545648 8.085260 34 H 2.499447 4.261477 3.254186 7.163654 3.862317 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905261 7.166945 6.337466 9.912351 7.000299 42 H 7.629593 10.017276 9.638269 14.034358 10.657041 43 H 6.491892 8.693153 8.630865 13.643548 9.852467 44 H 3.087396 4.704217 4.657575 9.628757 5.810786 45 H 2.635486 3.934286 3.485104 7.940281 4.364392 46 H 2.767035 4.827865 4.182985 8.539177 5.062357 47 H 2.709160 4.544882 4.408954 9.405559 5.572301 48 H 3.437284 5.731460 5.399260 10.211814 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080035 7.953349 6.729249 27 C 8.786542 9.710287 9.469289 8.228959 7.124392 28 C 10.167527 11.096463 10.839080 9.581543 8.497247 29 C 10.895242 11.921836 11.793652 10.595611 9.433058 30 C 10.339415 11.460216 11.492284 10.391080 9.145835 31 C 8.975847 10.115791 10.201885 9.148841 7.875293 32 H 9.038092 9.613043 9.299421 8.348135 7.687463 33 H 9.095384 10.151505 10.316429 9.440595 8.298578 34 H 5.222337 6.105609 5.921184 4.764072 3.572305 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376249 9.187210 8.812773 7.516658 6.511045 42 H 11.975128 12.993440 12.840453 11.623781 10.480670 43 H 11.045305 12.216957 12.334993 11.284166 10.008605 44 H 6.800205 7.975529 8.298649 7.513066 6.253813 45 H 5.387978 6.442664 6.650924 5.853929 4.671863 46 H 6.405685 7.389109 7.279687 6.133613 4.911916 47 H 6.747354 7.898611 8.070647 7.123011 5.823592 48 H 7.807942 8.906281 8.912275 7.802881 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137273 5.033452 5.599911 6.218230 6.294833 33 H 3.331186 4.159319 4.558565 4.299038 3.487299 34 H 3.189996 3.604749 4.990863 5.874473 5.631876 35 H 2.728791 3.991331 4.940055 5.001688 4.064698 36 H 7.256384 8.307046 9.583872 9.977578 9.129078 37 H 8.385500 9.232230 10.594552 11.206644 10.528681 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172407 8.265985 9.571934 10.681423 10.616888 40 H 5.888069 6.165049 7.521648 8.513248 8.321519 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134610 5.198931 4.239023 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367959 3.681515 4.792438 5.532288 5.331658 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780018 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429247 5.317578 5.221534 0.000000 35 H 2.806974 7.024716 4.436373 3.509413 0.000000 36 H 7.768309 9.359235 8.087274 5.301960 5.188678 37 H 9.148133 9.514215 9.191480 5.773450 6.829424 38 H 11.056753 10.465504 10.980449 7.143299 8.951946 39 H 9.446260 8.324567 9.793605 5.017468 8.071791 40 H 7.105982 7.098502 7.729702 2.723035 5.608295 41 H 3.368773 4.893386 4.849409 3.167185 4.476708 42 H 3.388084 6.892954 5.063730 6.928185 6.006461 43 H 2.136554 7.015334 3.761918 6.552818 4.547227 44 H 2.960301 5.170436 2.563786 3.552279 2.465640 45 H 4.145731 4.700553 3.730986 2.411618 3.244073 46 H 4.338787 7.413631 6.377342 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878336 2.513375 48 H 3.170199 7.589857 5.745138 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448317 5.499923 42 H 11.038928 12.289242 14.000287 11.671771 9.542822 43 H 9.615557 11.148972 13.137814 11.564772 9.231445 44 H 5.563131 6.821620 8.796155 8.043350 5.808978 45 H 4.830384 5.587912 7.306131 6.369215 4.284224 46 H 5.851981 6.835932 8.407983 6.369381 4.053436 47 H 5.453081 6.920829 8.816593 7.552856 5.192768 48 H 6.739348 8.086655 9.892514 8.071557 5.697264 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207603 4.699950 0.000000 45 H 4.469728 7.181295 6.132354 1.771868 0.000000 46 H 3.478383 6.493976 6.183935 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793386 4.918253 48 H 3.442180 5.181586 4.690901 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420620 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850415649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2768. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2972 2514. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1486. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3069 1468. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000677 -0.000000371 0.000001514 2 9 -0.000001382 0.000000119 0.000001300 3 9 -0.000002729 0.000000773 -0.000000903 4 8 -0.000000478 0.000000178 -0.000000386 5 7 -0.000000492 0.000000177 -0.000000096 6 7 -0.000000232 0.000000173 -0.000000672 7 7 -0.000001083 0.000000326 -0.000000440 8 7 0.000000589 -0.000000182 0.000000245 9 7 0.000003592 -0.000000513 -0.000002011 10 6 -0.000000589 0.000000243 -0.000000886 11 6 -0.000000838 0.000000184 0.000000126 12 6 -0.000000304 -0.000000047 0.000000329 13 6 -0.000000597 0.000000107 0.000000144 14 6 -0.000000543 -0.000000023 0.000000763 15 6 -0.000000823 0.000000094 0.000000628 16 6 0.000000213 -0.000000162 0.000000752 17 6 0.000001341 -0.000000504 0.000001067 18 6 0.000001273 -0.000000350 0.000000464 19 6 0.000003038 -0.000000333 -0.000001806 20 6 0.000001764 -0.000000386 -0.000000100 21 6 0.000002455 -0.000000569 0.000000050 22 6 0.000002961 -0.000000614 -0.000000493 23 6 0.000002717 -0.000000454 -0.000001062 24 6 0.000002017 -0.000000271 -0.000001191 25 6 0.000001586 -0.000000259 -0.000000726 26 6 -0.000001393 0.000000267 0.000000174 27 6 -0.000001743 0.000000461 -0.000000358 28 6 -0.000002423 0.000000593 -0.000000353 29 6 -0.000002728 0.000000575 0.000000187 30 6 -0.000002383 0.000000426 0.000000741 31 6 -0.000001685 0.000000268 0.000000760 32 1 -0.000000543 0.000000347 -0.000001420 33 1 -0.000001117 0.000000147 0.000000581 34 1 -0.000000005 0.000000056 -0.000000398 35 1 -0.000000661 -0.000000056 0.000001221 36 1 0.000001819 -0.000000627 0.000001342 37 1 0.000002584 -0.000000666 0.000000524 38 1 0.000003405 -0.000000706 -0.000000386 39 1 0.000001860 -0.000000133 -0.000001757 40 1 0.000001050 -0.000000098 -0.000000865 41 1 -0.000001499 0.000000482 -0.000000821 42 1 -0.000003255 0.000000711 0.000000180 43 1 -0.000002611 0.000000405 0.000001191 44 1 -0.000000283 -0.000000072 0.000000850 45 1 0.000000274 -0.000000078 0.000000249 46 1 -0.000000699 0.000000141 0.000000128 47 1 -0.000000721 0.000000010 0.000000996 48 1 -0.000001376 0.000000212 0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003592 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000022 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 93 Trust test= 0.00D+00 RLast= 7.22D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 ITU= -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 ITU= 0 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00229 0.00313 0.00593 0.00641 Eigenvalues --- 0.00731 0.00827 0.00998 0.01284 0.01536 Eigenvalues --- 0.01732 0.01829 0.01880 0.01965 0.02000 Eigenvalues --- 0.02045 0.02120 0.02130 0.02158 0.02171 Eigenvalues --- 0.02194 0.02207 0.02211 0.02216 0.02230 Eigenvalues --- 0.02239 0.02244 0.02262 0.02326 0.02406 Eigenvalues --- 0.02560 0.02871 0.03844 0.04365 0.04571 Eigenvalues --- 0.05005 0.05260 0.05345 0.05514 0.05587 Eigenvalues --- 0.05688 0.05805 0.06330 0.06723 0.06950 Eigenvalues --- 0.07785 0.08346 0.08590 0.09131 0.12202 Eigenvalues --- 0.12870 0.14858 0.15057 0.15418 0.15725 Eigenvalues --- 0.15918 0.15951 0.16000 0.16006 0.16011 Eigenvalues --- 0.16019 0.16050 0.16158 0.16396 0.17906 Eigenvalues --- 0.18938 0.19270 0.20121 0.20429 0.21268 Eigenvalues --- 0.21895 0.22161 0.22707 0.23134 0.23222 Eigenvalues --- 0.23641 0.23992 0.24730 0.24876 0.25011 Eigenvalues --- 0.25171 0.25324 0.25858 0.26527 0.26832 Eigenvalues --- 0.28816 0.29327 0.30309 0.30863 0.31024 Eigenvalues --- 0.33048 0.33162 0.33568 0.34362 0.34461 Eigenvalues --- 0.34487 0.34584 0.34786 0.35196 0.35350 Eigenvalues --- 0.35393 0.35406 0.35498 0.35510 0.35548 Eigenvalues --- 0.35952 0.36003 0.36079 0.36428 0.36797 Eigenvalues --- 0.37865 0.39010 0.39410 0.41622 0.42214 Eigenvalues --- 0.42581 0.42861 0.43820 0.45170 0.45593 Eigenvalues --- 0.45943 0.46662 0.47016 0.47168 0.48060 Eigenvalues --- 0.48768 0.49164 0.49359 0.49985 0.50404 Eigenvalues --- 0.51676 0.51927 0.53038 0.54656 0.57095 Eigenvalues --- 0.62250 0.62746 1.27373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-4.21853375D-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= 1.63382195D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000253 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 -0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 -0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 -0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 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0.00000 0.00000 3.13860 D85 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D86 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D87 -3.12735 0.00000 0.00000 0.00000 0.00000 -3.12735 D88 0.00890 0.00000 0.00000 0.00000 0.00000 0.00890 D89 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D90 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D91 0.00416 0.00000 0.00000 0.00000 0.00000 0.00416 D92 -3.13587 0.00000 0.00000 0.00000 0.00000 -3.13587 D93 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D98 -3.13541 -0.00000 0.00000 -0.00000 -0.00000 -3.13541 D99 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D100 0.00433 -0.00000 0.00000 -0.00000 -0.00000 0.00433 D101 -3.12288 -0.00000 0.00000 -0.00000 -0.00000 -3.12288 D102 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.986681D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119135 6.732516 2 9 0 -1.803774 10.940494 2.996053 3 9 0 2.389827 9.349993 -0.061227 4 8 0 1.184742 8.320881 4.460772 5 7 0 1.092983 11.284482 4.951490 6 7 0 2.380361 11.051873 5.318095 7 7 0 2.220252 12.969412 4.100028 8 7 0 -0.463667 7.306940 6.529713 9 7 0 3.539812 3.964055 12.103402 10 6 0 3.003851 12.093689 4.783394 11 6 0 1.024067 12.419380 4.223706 12 6 0 0.045830 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303654 4.407636 15 6 0 -1.270196 7.079252 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157585 7.392678 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790181 4.486671 11.374265 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219873 10.101287 22 6 0 0.645795 5.601359 10.966849 23 6 0 1.875803 5.122808 10.486941 24 6 0 2.198798 5.276646 9.130310 25 6 0 1.304632 5.896009 8.273030 26 6 0 0.169395 9.633573 2.793553 27 6 0 1.243578 9.251477 1.988596 28 6 0 1.342939 9.736414 0.693250 29 6 0 0.407535 10.602377 0.147271 30 6 0 -0.664471 10.996175 0.941096 31 6 0 -0.760945 10.509901 2.234352 32 1 0 4.070348 12.227333 4.902236 33 1 0 0.090707 12.798653 3.829356 34 1 0 1.032281 7.882795 5.316702 35 1 0 -2.099170 8.953714 4.149172 36 1 0 -2.714833 7.264415 9.016369 37 1 0 -1.179101 6.595643 10.492200 38 1 0 0.396906 5.487938 12.016530 39 1 0 3.148574 4.907460 8.758165 40 1 0 1.552449 6.009483 7.223282 41 1 0 1.997058 8.581105 2.381972 42 1 0 0.521069 10.960456 -0.869284 43 1 0 -1.421843 11.678354 0.572186 44 1 0 -0.907441 10.855145 5.170800 45 1 0 0.181781 9.945578 6.231837 46 1 0 -0.407544 6.442085 3.701684 47 1 0 -2.179268 6.492771 3.644794 48 1 0 -1.228696 7.381412 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235446 4.791636 0.000000 5 N 5.390532 3.511874 5.527331 3.005354 0.000000 6 N 6.195253 4.786571 5.642126 3.102068 1.358620 7 N 7.521483 4.639833 5.517698 4.776114 2.198799 8 N 2.566950 5.242648 7.467060 2.832993 4.553547 9 N 9.351854 12.655766 13.353239 9.107035 10.522617 10 C 7.371358 5.257157 5.601361 4.200872 2.081944 11 C 6.333113 3.419198 5.444914 4.108492 1.349967 12 C 3.972754 2.954428 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442615 3.834663 15 C 3.767843 3.929561 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972288 4.316164 17 C 1.712778 6.225655 9.545144 5.027332 5.968515 18 C 2.547732 6.283743 8.836650 4.141416 5.495394 19 C 8.185856 11.530425 12.433128 8.066907 9.504880 20 C 3.980545 7.573194 9.575706 4.831142 6.284404 21 C 4.689027 8.672845 10.953685 6.185118 7.344652 22 C 6.064040 9.901532 11.777621 7.072150 8.287484 23 C 6.766773 10.173405 11.375287 6.857110 8.319871 24 C 6.303004 9.258989 10.055496 5.665710 7.401315 25 C 4.991267 7.934450 9.086665 4.519700 6.333487 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027777 4.537797 29 C 7.772226 3.622122 2.354021 4.941210 4.900574 30 C 6.839014 2.350311 3.611551 4.792171 4.388055 31 C 5.521168 1.361283 4.067239 3.678920 3.379330 32 H 8.287191 6.308312 5.978228 4.876678 3.123476 33 H 6.261988 2.781403 5.684703 4.652531 2.134586 34 H 4.176944 4.772646 5.737397 0.973540 3.421775 35 H 2.827727 2.316082 6.167300 3.358816 4.033117 36 H 2.444855 7.112510 10.621202 6.089029 6.869035 37 H 4.402769 8.686781 11.475997 6.703904 7.605724 38 H 6.756448 10.767654 12.835865 8.107758 9.165110 39 H 7.133432 9.701813 9.904215 5.828865 7.706013 40 H 4.942602 7.310853 8.057560 3.620667 5.761750 41 H 6.559474 4.515544 2.591270 2.246994 3.837711 42 H 8.803280 4.510667 2.595920 5.984756 5.857772 43 H 7.264572 2.562312 4.511242 5.760903 5.065352 44 H 3.722412 2.353767 6.364869 3.362122 2.057698 45 H 3.608894 3.924612 6.695733 2.604274 2.064520 46 H 4.261737 4.762673 5.517310 2.577103 5.221341 47 H 3.561548 4.510444 6.540255 3.914635 5.947737 48 H 4.657979 3.647271 4.821307 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856031 6.720892 0.000000 9 N 9.880378 12.119889 7.633396 0.000000 10 C 1.326660 1.359378 6.163302 10.952658 0.000000 11 C 2.215242 1.322381 5.802419 11.828402 2.082995 12 C 2.447473 3.601515 3.330016 10.004797 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053287 5.715104 15 C 5.695357 6.873499 3.149659 10.342603 6.713840 16 C 4.969037 6.487230 1.306935 8.894886 6.191882 17 C 6.459075 8.140167 2.311142 7.761823 7.728998 18 C 5.744219 7.660535 1.378913 6.863047 7.061678 19 C 8.941310 11.189113 6.481599 1.169066 10.067371 20 C 6.237569 8.344114 2.458080 5.399325 7.546447 21 C 7.286038 9.360427 3.740119 4.834658 8.561279 22 C 8.038982 10.194134 4.881402 3.513951 9.270701 23 C 7.881964 10.123266 5.089519 2.593180 9.077231 24 C 6.922369 9.191456 4.239566 3.515749 8.125015 25 C 6.039185 8.263495 2.856004 4.837378 7.312739 26 C 3.643248 4.128040 4.446671 11.409488 4.248032 27 C 3.952121 4.385781 5.226629 11.642114 4.357479 28 C 4.918930 4.777875 6.574989 12.974512 5.004463 29 C 5.552613 4.951069 7.235638 14.029524 5.518922 30 C 5.332187 4.711065 6.699509 13.846435 5.424423 31 C 4.435201 4.291559 5.366327 12.599316 4.814529 32 H 2.100168 2.148738 6.885946 10.973606 1.081388 33 H 3.241929 2.153459 6.144768 12.585956 3.145405 34 H 3.443890 5.363325 2.010191 8.228215 4.680079 35 H 5.082799 5.897936 3.324712 10.952835 6.025156 36 H 7.347317 9.004025 3.354551 7.716394 8.599030 37 H 7.700591 9.645745 4.088898 5.638206 8.961923 38 H 8.930873 11.043916 5.844187 3.493941 10.136586 39 H 7.083645 9.357088 4.875632 3.497669 8.213503 40 H 5.453519 7.657761 2.495828 5.652341 6.713955 41 H 3.856479 4.717921 4.988228 10.872140 4.372494 42 H 6.461345 5.622916 8.310417 15.045032 6.277036 43 H 6.113336 5.232337 7.451141 14.734224 6.123197 44 H 3.296974 3.924174 3.825355 10.739001 4.120956 45 H 2.625370 4.224163 2.732717 9.029411 3.830986 46 H 5.624530 7.047694 2.957849 9.607867 6.689420 47 H 6.661498 7.842824 3.453826 10.519046 7.715660 48 H 5.895608 6.772262 4.157422 11.301404 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100246 4.665224 4.790985 3.907863 4.701208 18 C 6.752525 4.300294 4.268137 3.664742 4.344841 19 C 10.824856 8.918110 8.954649 8.915427 9.236510 20 C 7.604729 5.292655 5.291704 4.925258 5.461591 21 C 8.635640 6.386921 6.566385 6.147953 6.742718 22 C 9.596794 7.465776 7.634573 7.344875 7.855236 23 C 9.653679 7.627993 7.656015 7.542655 7.914031 24 C 8.744907 6.740534 6.597702 6.588671 6.859729 25 C 7.683105 5.526185 5.331795 5.225053 5.556331 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883234 3.605629 2.533142 3.606132 3.647278 28 C 4.445684 4.741535 3.805401 4.755037 4.661643 29 C 4.505434 5.089123 4.347359 5.119209 5.140531 30 C 3.956286 4.385211 3.843009 4.429215 4.714280 31 C 3.284800 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688179 4.728253 5.888663 34 H 4.666402 2.635005 1.925440 2.499081 3.044800 35 H 4.665940 2.759871 2.164427 1.094640 2.151881 36 H 7.970110 5.605943 5.843114 4.944191 5.711595 37 H 8.835376 6.575814 6.874485 6.320231 7.015887 38 H 10.448269 8.352274 8.609773 8.280079 8.829041 39 H 9.027944 7.177380 6.926028 7.062038 7.208184 40 H 7.096719 4.991542 4.581049 4.591885 4.798157 41 H 4.367041 3.856998 2.731054 3.843269 3.763803 42 H 5.321655 6.136786 5.430822 6.169834 6.107952 43 H 4.457038 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806147 24 C 5.537403 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587200 10.638897 7.431944 28 C 6.124172 8.520644 7.937115 11.989095 8.813137 29 C 6.565298 8.951099 8.559979 13.004778 9.582454 30 C 5.851571 8.152259 7.944985 12.773381 9.095205 31 C 4.507566 6.787436 6.584072 11.507729 7.753432 32 H 7.057045 8.507904 7.740646 10.170734 8.059782 33 H 5.518749 7.246703 7.083315 11.545643 8.085257 34 H 2.499448 4.261479 3.254188 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912354 7.000303 42 H 7.629593 10.017276 9.638269 14.034359 10.657042 43 H 6.491892 8.693152 8.630864 13.643547 9.852467 44 H 3.087394 4.704215 4.657572 9.628751 5.810782 45 H 2.635486 3.934287 3.485102 7.940276 4.364389 46 H 2.767035 4.827865 4.182986 8.539179 5.062358 47 H 2.709160 4.544882 4.408955 9.405561 5.572302 48 H 3.437284 5.731459 5.399260 10.211815 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076065 9.126251 9.080036 7.953350 6.729250 27 C 8.786544 9.710289 9.469291 8.228961 7.124394 28 C 10.167529 11.096465 10.839082 9.581546 8.497249 29 C 10.895243 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391080 9.145835 31 C 8.975846 10.115790 10.201885 9.148841 7.875293 32 H 9.038094 9.613044 9.299421 8.348135 7.687464 33 H 9.095381 10.151501 10.316424 9.440591 8.298575 34 H 5.222339 6.105610 5.921185 4.764072 3.572305 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146581 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142796 1.084555 41 H 8.376252 9.187214 8.812777 7.516662 6.511048 42 H 11.975129 12.993441 12.840455 11.623783 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800202 7.975524 8.298644 7.513062 6.253809 45 H 5.387976 6.442661 6.650919 5.853925 4.671859 46 H 6.405687 7.389111 7.279689 6.133616 4.911918 47 H 6.747354 7.898613 8.070649 7.123013 5.823594 48 H 7.807943 8.906283 8.912277 7.802883 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137273 5.033453 5.599911 6.218229 6.294830 33 H 3.331188 4.159323 4.558569 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001686 4.064697 36 H 7.256385 8.307047 9.583873 9.977578 9.129077 37 H 8.385501 9.232231 10.594553 11.206644 10.528680 38 H 10.114414 10.744326 12.131002 12.924276 12.415009 39 H 8.172407 8.265988 9.571937 10.681426 10.616889 40 H 5.888070 6.165051 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134610 5.198932 4.239023 45 H 3.452433 4.428801 5.662860 6.124075 5.460021 46 H 3.367960 3.681515 4.792439 5.532290 5.331659 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673780 3.133152 3.901838 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780016 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317579 5.221535 0.000000 35 H 2.806973 7.024716 4.436372 3.509413 0.000000 36 H 7.768309 9.359238 8.087271 5.301962 5.188678 37 H 9.148133 9.514218 9.191476 5.773452 6.829424 38 H 11.056752 10.465506 10.980444 7.143300 8.951946 39 H 9.446260 8.324566 9.793602 5.017467 8.071791 40 H 7.105983 7.098502 7.729700 2.723035 5.608295 41 H 3.368773 4.893388 4.849413 3.167186 4.476708 42 H 3.388084 6.892953 5.063733 6.928186 6.006460 43 H 2.136554 7.015331 3.761918 6.552819 4.547226 44 H 2.960301 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338788 7.413632 6.377343 2.599427 3.061066 47 H 4.487574 8.574617 6.704550 3.878336 2.513375 48 H 3.170201 7.589857 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448321 5.499927 42 H 11.038927 12.289242 14.000288 11.671774 9.542824 43 H 9.615556 11.148971 13.137813 11.564773 9.231446 44 H 5.563130 6.821617 8.796150 8.043345 5.808975 45 H 4.830385 5.587911 7.306128 6.369209 4.284220 46 H 5.851982 6.835933 8.407985 6.369384 4.053439 47 H 5.453080 6.920830 8.816594 7.552859 5.192770 48 H 6.739347 8.086655 9.892515 8.071559 5.697266 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699950 0.000000 45 H 4.469729 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493977 6.183937 4.677959 4.361586 47 H 4.837102 6.901371 6.074939 4.793386 4.918253 48 H 3.442178 5.181587 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420620 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849807677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000001 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1104 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1275 225. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000638 -0.000000407 0.000001509 2 9 -0.000001387 0.000000100 0.000001305 3 9 -0.000002750 0.000000759 -0.000000900 4 8 -0.000000477 0.000000178 -0.000000470 5 7 -0.000000472 0.000000149 -0.000000094 6 7 -0.000000209 0.000000154 -0.000000725 7 7 -0.000001046 0.000000289 -0.000000446 8 7 0.000000644 -0.000000169 0.000000259 9 7 0.000003563 -0.000000462 -0.000002072 10 6 -0.000000604 0.000000242 -0.000000867 11 6 -0.000000902 0.000000209 0.000000068 12 6 -0.000000259 0.000000006 0.000000351 13 6 -0.000000655 0.000000102 0.000000236 14 6 -0.000000453 0.000000013 0.000000745 15 6 -0.000000855 0.000000087 0.000000610 16 6 0.000000214 -0.000000177 0.000000784 17 6 0.000001392 -0.000000455 0.000001082 18 6 0.000001252 -0.000000383 0.000000424 19 6 0.000003274 -0.000000555 -0.000001501 20 6 0.000001748 -0.000000375 -0.000000125 21 6 0.000002410 -0.000000536 -0.000000027 22 6 0.000002812 -0.000000542 -0.000000448 23 6 0.000002684 -0.000000418 -0.000001148 24 6 0.000002036 -0.000000240 -0.000001346 25 6 0.000001521 -0.000000204 -0.000000769 26 6 -0.000001350 0.000000285 0.000000228 27 6 -0.000001747 0.000000448 -0.000000353 28 6 -0.000002373 0.000000599 -0.000000359 29 6 -0.000002724 0.000000594 0.000000190 30 6 -0.000002385 0.000000419 0.000000763 31 6 -0.000001727 0.000000257 0.000000744 32 1 -0.000000554 0.000000359 -0.000001391 33 1 -0.000001103 0.000000160 0.000000598 34 1 -0.000000027 0.000000086 -0.000000427 35 1 -0.000000674 -0.000000035 0.000001229 36 1 0.000001819 -0.000000623 0.000001339 37 1 0.000002588 -0.000000671 0.000000524 38 1 0.000003416 -0.000000722 -0.000000341 39 1 0.000001893 -0.000000156 -0.000001754 40 1 0.000001050 -0.000000103 -0.000000859 41 1 -0.000001493 0.000000455 -0.000000782 42 1 -0.000003252 0.000000707 0.000000174 43 1 -0.000002610 0.000000397 0.000001200 44 1 -0.000000349 -0.000000051 0.000000862 45 1 0.000000260 -0.000000108 0.000000219 46 1 -0.000000684 0.000000132 0.000000134 47 1 -0.000000722 0.000000001 0.000000991 48 1 -0.000001370 0.000000207 0.000000637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003563 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000019 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 94 Trust test= 0.00D+00 RLast= 6.59D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 ITU= 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 ITU= 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00228 0.00313 0.00592 0.00641 Eigenvalues --- 0.00730 0.00822 0.00994 0.01282 0.01536 Eigenvalues --- 0.01733 0.01830 0.01879 0.01965 0.02000 Eigenvalues --- 0.02045 0.02120 0.02130 0.02158 0.02171 Eigenvalues --- 0.02194 0.02207 0.02210 0.02216 0.02230 Eigenvalues --- 0.02239 0.02245 0.02262 0.02326 0.02408 Eigenvalues --- 0.02561 0.02873 0.03843 0.04365 0.04575 Eigenvalues --- 0.05003 0.05261 0.05345 0.05511 0.05587 Eigenvalues --- 0.05687 0.05805 0.06342 0.06727 0.06966 Eigenvalues --- 0.07781 0.08335 0.08584 0.09127 0.12200 Eigenvalues --- 0.12857 0.14858 0.15036 0.15417 0.15724 Eigenvalues --- 0.15916 0.15951 0.16000 0.16006 0.16011 Eigenvalues --- 0.16019 0.16050 0.16164 0.16396 0.17910 Eigenvalues --- 0.18949 0.19293 0.20108 0.20429 0.21278 Eigenvalues --- 0.21901 0.22162 0.22722 0.23133 0.23211 Eigenvalues --- 0.23638 0.23972 0.24729 0.24881 0.25012 Eigenvalues --- 0.25171 0.25320 0.25862 0.26524 0.26854 Eigenvalues --- 0.28807 0.29294 0.30313 0.30872 0.31019 Eigenvalues --- 0.33048 0.33216 0.33575 0.34368 0.34464 Eigenvalues --- 0.34486 0.34584 0.34793 0.35206 0.35355 Eigenvalues --- 0.35393 0.35405 0.35499 0.35511 0.35554 Eigenvalues --- 0.35953 0.36002 0.36067 0.36447 0.36803 Eigenvalues --- 0.37875 0.39042 0.39423 0.41589 0.42216 Eigenvalues --- 0.42572 0.42890 0.43828 0.45185 0.45604 Eigenvalues --- 0.45913 0.46661 0.47016 0.47171 0.48060 Eigenvalues --- 0.48792 0.49173 0.49366 0.49960 0.50396 Eigenvalues --- 0.51663 0.51890 0.53035 0.54621 0.57095 Eigenvalues --- 0.62248 0.62745 1.27372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.03586433D-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= 1.63192241D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 -0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 -0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 -0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 -0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 -0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 -0.00000 0.00000 -0.00000 -0.00000 2.10245 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A51 2.11139 0.00000 0.00000 0.00000 0.00000 2.11139 A52 2.09653 -0.00000 0.00000 0.00000 0.00000 2.09653 A53 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A54 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A55 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A56 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A57 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A59 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08829 A60 2.09317 -0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A62 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A63 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A64 2.08014 -0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A67 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 -0.00000 0.00000 -0.00000 -0.00000 2.12065 A78 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 0.00000 0.00000 0.00000 0.00000 2.12053 A80 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A81 2.07748 0.00000 0.00000 -0.00000 -0.00000 2.07748 A82 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 A83 2.15122 -0.00000 0.00000 -0.00000 -0.00000 2.15122 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D3 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D4 -3.12078 0.00000 0.00000 0.00000 0.00000 -3.12078 D5 1.21597 0.00000 0.00000 0.00000 0.00000 1.21597 D6 -0.88240 -0.00000 0.00000 0.00000 0.00000 -0.88239 D7 -2.97685 -0.00000 0.00000 0.00000 0.00000 -2.97685 D8 0.01038 0.00000 0.00000 0.00000 0.00000 0.01038 D9 3.04117 0.00000 0.00000 0.00000 0.00000 3.04117 D10 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D11 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D12 -3.03408 -0.00000 0.00000 0.00000 0.00000 -3.03408 D13 0.12438 0.00000 0.00000 0.00000 0.00000 0.12438 D14 -1.35391 0.00000 0.00000 -0.00000 -0.00000 -1.35392 D15 2.79310 0.00000 0.00000 -0.00000 -0.00000 2.79310 D16 0.75410 -0.00000 0.00000 -0.00000 -0.00000 0.75410 D17 1.65459 0.00000 0.00000 -0.00000 -0.00000 1.65459 D18 -0.48158 0.00000 0.00000 -0.00000 -0.00000 -0.48158 D19 -2.52057 -0.00000 0.00000 -0.00000 -0.00000 -2.52057 D20 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D21 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D22 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D23 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D24 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D25 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13275 D26 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D27 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D28 0.00824 -0.00000 0.00000 -0.00000 -0.00000 0.00824 D29 -3.14094 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0.00000 0.00313 D84 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D85 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D86 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D87 -3.12735 -0.00000 0.00000 -0.00000 -0.00000 -3.12735 D88 0.00890 -0.00000 0.00000 -0.00000 -0.00000 0.00890 D89 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D92 -3.13587 0.00000 0.00000 0.00000 0.00000 -3.13587 D93 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D94 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D95 -0.00182 -0.00000 0.00000 -0.00000 -0.00000 -0.00182 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D100 0.00433 0.00000 0.00000 0.00000 0.00000 0.00433 D101 -3.12288 0.00000 0.00000 0.00000 0.00000 -3.12288 D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 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=-2.785027D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119137 6.732517 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389830 9.349992 -0.061224 4 8 0 1.184741 8.320883 4.460774 5 7 0 1.092981 11.284484 4.951489 6 7 0 2.380359 11.051875 5.318095 7 7 0 2.220250 12.969413 4.100025 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539812 3.964049 12.103399 10 6 0 3.003849 12.093691 4.783393 11 6 0 1.024065 12.419381 4.223704 12 6 0 0.045828 10.324108 5.215891 13 6 0 0.056652 9.131727 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270195 7.079252 3.493595 16 6 0 -1.411893 7.883538 5.839437 17 6 0 -2.157584 7.392680 8.099641 18 6 0 -0.862688 7.023907 7.818929 19 6 0 2.790180 4.486666 11.374263 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238645 6.219873 10.101287 22 6 0 0.645795 5.601358 10.966849 23 6 0 1.875802 5.122805 10.486940 24 6 0 2.198798 5.276643 9.130309 25 6 0 1.304631 5.896007 8.273029 26 6 0 0.169395 9.633573 2.793554 27 6 0 1.243579 9.251477 1.988598 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509900 2.234350 32 1 0 4.070346 12.227336 4.902236 33 1 0 0.090705 12.798654 3.829352 34 1 0 1.032281 7.882797 5.316704 35 1 0 -2.099170 8.953714 4.149173 36 1 0 -2.714831 7.264419 9.016371 37 1 0 -1.179099 6.595645 10.492201 38 1 0 0.396907 5.487937 12.016530 39 1 0 3.148573 4.907456 8.758163 40 1 0 1.552448 6.009481 7.223281 41 1 0 1.997059 8.581106 2.381976 42 1 0 0.521071 10.960453 -0.869284 43 1 0 -1.421842 11.678351 0.572183 44 1 0 -0.907443 10.855147 5.170799 45 1 0 0.181778 9.945581 6.231837 46 1 0 -0.407543 6.442086 3.701686 47 1 0 -2.179267 6.492771 3.644795 48 1 0 -1.228695 7.381412 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791635 0.000000 5 N 5.390531 3.511875 5.527329 3.005354 0.000000 6 N 6.195252 4.786572 5.642125 3.102067 1.358620 7 N 7.521482 4.639834 5.517695 4.776113 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553548 9 N 9.351854 12.655768 13.353236 9.107035 10.522621 10 C 7.371356 5.257158 5.601358 4.200871 2.081944 11 C 6.333113 3.419199 5.444912 4.108491 1.349967 12 C 3.972753 2.954429 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170870 2.972287 4.316165 17 C 1.712778 6.225655 9.545143 5.027331 5.968514 18 C 2.547732 6.283744 8.836648 4.141415 5.495395 19 C 8.185857 11.530427 12.433125 8.066907 9.504885 20 C 3.980545 7.573196 9.575704 4.831141 6.284406 21 C 4.689027 8.672847 10.953683 6.185117 7.344653 22 C 6.064040 9.901534 11.777619 7.072149 8.287487 23 C 6.766773 10.173406 11.375285 6.857110 8.319875 24 C 6.303004 9.258990 10.055493 5.665710 7.401319 25 C 4.991266 7.934451 9.086663 4.519700 6.333490 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642180 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537796 29 C 7.772227 3.622122 2.354021 4.941210 4.900573 30 C 6.839015 2.350311 3.611551 4.792170 4.388054 31 C 5.521169 1.361283 4.067239 3.678920 3.379330 32 H 8.287189 6.308313 5.978225 4.876677 3.123476 33 H 6.261988 2.781404 5.684701 4.652530 2.134586 34 H 4.176942 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316082 6.167301 3.358816 4.033116 36 H 2.444855 7.112510 10.621201 6.089027 6.869034 37 H 4.402769 8.686782 11.475995 6.703902 7.605724 38 H 6.756448 10.767656 12.835862 8.107757 9.165112 39 H 7.133432 9.701815 9.904212 5.828866 7.706018 40 H 4.942602 7.310854 8.057558 3.620668 5.761754 41 H 6.559473 4.515544 2.591270 2.246993 3.837709 42 H 8.803281 4.510668 2.595920 5.984756 5.857771 43 H 7.264573 2.562312 4.511242 5.760903 5.065352 44 H 3.722411 2.353768 6.364869 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261738 4.762672 5.517310 2.577103 5.221341 47 H 3.561549 4.510442 6.540255 3.914635 5.947736 48 H 4.657979 3.647269 4.821307 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856031 6.720893 0.000000 9 N 9.880383 12.119894 7.633396 0.000000 10 C 1.326660 1.359378 6.163302 10.952663 0.000000 11 C 2.215242 1.322381 5.802420 11.828407 2.082995 12 C 2.447473 3.601515 3.330018 10.004801 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342601 6.713839 16 C 4.969037 6.487230 1.306935 8.894886 6.191881 17 C 6.459073 8.140167 2.311142 7.761824 7.728997 18 C 5.744218 7.660535 1.378913 6.863048 7.061678 19 C 8.941314 11.189118 6.481599 1.169066 10.067376 20 C 6.237569 8.344115 2.458080 5.399326 7.546448 21 C 7.286038 9.360428 3.740119 4.834659 8.561280 22 C 8.038984 10.194136 4.881402 3.513952 9.270703 23 C 7.881967 10.123270 5.089519 2.593180 9.077235 24 C 6.922373 9.191460 4.239566 3.515749 8.125019 25 C 6.039188 8.263498 2.856004 4.837379 7.312741 26 C 3.643247 4.128039 4.446670 11.409489 4.248031 27 C 3.952120 4.385779 5.226628 11.642112 4.357477 28 C 4.918928 4.777872 6.574988 12.974510 5.004461 29 C 5.552611 4.951067 7.235638 14.029523 5.518920 30 C 5.332187 4.711065 6.699509 13.846436 5.424423 31 C 4.435202 4.291559 5.366327 12.599317 4.814529 32 H 2.100168 2.148738 6.885946 10.973610 1.081388 33 H 3.241929 2.153459 6.144770 12.585961 3.145405 34 H 3.443889 5.363324 2.010190 8.228215 4.680078 35 H 5.082798 5.897936 3.324712 10.952835 6.025155 36 H 7.347315 9.004025 3.354551 7.716394 8.599028 37 H 7.700591 9.645746 4.088898 5.638207 8.961923 38 H 8.930875 11.043918 5.844187 3.493941 10.136588 39 H 7.083651 9.357093 4.875632 3.497669 8.213508 40 H 5.453523 7.657764 2.495828 5.652341 6.713958 41 H 3.856477 4.717918 4.988226 10.872137 4.372492 42 H 6.461344 5.622914 8.310417 15.045031 6.277035 43 H 6.113336 5.232337 7.451141 14.734225 6.123197 44 H 3.296974 3.924174 3.825357 10.739006 4.120956 45 H 2.625370 4.224163 2.732719 9.029416 3.830986 46 H 5.624529 7.047693 2.957848 9.607864 6.689419 47 H 6.661498 7.842824 3.453825 10.519044 7.715660 48 H 5.895608 6.772261 4.157422 11.301402 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100246 4.665223 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824861 8.918114 8.954650 8.915428 9.236508 20 C 7.604731 5.292657 5.291704 4.925257 5.461590 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596797 7.465778 7.634574 7.344875 7.855235 23 C 9.653683 7.627996 7.656016 7.542655 7.914030 24 C 8.744911 6.740538 6.597703 6.588671 6.859727 25 C 7.683108 5.526188 5.331795 5.225053 5.556329 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883232 3.605629 2.533141 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661643 29 C 4.505432 5.089122 4.347359 5.119209 5.140531 30 C 3.956285 4.385211 3.843009 4.429215 4.714279 31 C 3.284800 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688179 4.728253 5.888662 34 H 4.666402 2.635005 1.925440 2.499081 3.044800 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605943 5.843113 4.944191 5.711595 37 H 8.835377 6.575814 6.874484 6.320231 7.015886 38 H 10.448272 8.352276 8.609773 8.280079 8.829040 39 H 9.027949 7.177384 6.926029 7.062038 7.208182 40 H 7.096722 4.991546 4.581049 4.591884 4.798154 41 H 4.367039 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136786 5.430822 6.169834 6.107951 43 H 4.457038 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873576 7.236565 6.587198 10.638896 7.431943 28 C 6.124172 8.520644 7.937114 11.989094 8.813136 29 C 6.565298 8.951099 8.559978 13.004777 9.582454 30 C 5.851572 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584073 11.507730 7.753433 32 H 7.057044 8.507902 7.740645 10.170739 8.059782 33 H 5.518750 7.246704 7.083317 11.545648 8.085259 34 H 2.499447 4.261478 3.254186 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337466 9.912352 7.000300 42 H 7.629593 10.017276 9.638269 14.034359 10.657041 43 H 6.491892 8.693153 8.630864 13.643548 9.852467 44 H 3.087395 4.704216 4.657574 9.628756 5.810785 45 H 2.635486 3.934286 3.485103 7.940281 4.364392 46 H 2.767035 4.827865 4.182985 8.539177 5.062357 47 H 2.709160 4.544883 4.408954 9.405559 5.572300 48 H 3.437284 5.731460 5.399260 10.211813 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953350 6.729250 27 C 8.786543 9.710288 9.469290 8.228960 7.124393 28 C 10.167528 11.096463 10.839081 9.581544 8.497248 29 C 10.895242 11.921836 11.793652 10.595612 9.433059 30 C 10.339415 11.460216 11.492284 10.391080 9.145835 31 C 8.975847 10.115791 10.201885 9.148841 7.875294 32 H 9.038094 9.613046 9.299425 8.348139 7.687467 33 H 9.095383 10.151504 10.316429 9.440595 8.298578 34 H 5.222337 6.105610 5.921185 4.764072 3.572305 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187211 8.812774 7.516659 6.511046 42 H 11.975128 12.993440 12.840454 11.623782 10.480671 43 H 11.045305 12.216957 12.334993 11.284166 10.008605 44 H 6.800204 7.975527 8.298648 7.513066 6.253812 45 H 5.387977 6.442664 6.650924 5.853929 4.671863 46 H 6.405685 7.389109 7.279687 6.133613 4.911916 47 H 6.747353 7.898611 8.070647 7.123010 5.823592 48 H 7.807942 8.906281 8.912275 7.802880 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137273 5.033451 5.599910 6.218228 6.294830 33 H 3.331187 4.159321 4.558567 4.299040 3.487299 34 H 3.189996 3.604749 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129078 37 H 8.385500 9.232230 10.594552 11.206644 10.528680 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172408 8.265986 9.571935 10.681425 10.616889 40 H 5.888070 6.165050 7.521650 8.513249 8.321519 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134610 5.198932 4.239023 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367959 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673780 3.133152 3.901839 4.280965 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780016 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429247 5.317579 5.221535 0.000000 35 H 2.806974 7.024716 4.436372 3.509413 0.000000 36 H 7.768309 9.359236 8.087271 5.301960 5.188678 37 H 9.148133 9.514217 9.191478 5.773451 6.829424 38 H 11.056753 10.465507 10.980447 7.143300 8.951946 39 H 9.446261 8.324571 9.793607 5.017468 8.071791 40 H 7.105983 7.098505 7.729703 2.723036 5.608295 41 H 3.368773 4.893386 4.849411 3.167185 4.476708 42 H 3.388084 6.892952 5.063732 6.928185 6.006461 43 H 2.136554 7.015332 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411618 3.244074 46 H 4.338787 7.413631 6.377343 2.599427 3.061066 47 H 4.487573 8.574617 6.704550 3.878336 2.513375 48 H 3.170199 7.589856 5.745139 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448319 5.499925 42 H 11.038927 12.289242 14.000288 11.671772 9.542823 43 H 9.615557 11.148972 13.137814 11.564773 9.231446 44 H 5.563130 6.821618 8.796153 8.043350 5.808978 45 H 4.830384 5.587912 7.306131 6.369214 4.284224 46 H 5.851982 6.835932 8.407983 6.369380 4.053436 47 H 5.453081 6.920829 8.816593 7.552856 5.192767 48 H 6.739348 8.086655 9.892514 8.071556 5.697264 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207603 4.699950 0.000000 45 H 4.469728 7.181295 6.132354 1.771868 0.000000 46 H 3.478383 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793386 4.918253 48 H 3.442179 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420620 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850364505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3492 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3565 3367. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000637 -0.000000372 0.000001536 2 9 -0.000001366 0.000000106 0.000001290 3 9 -0.000002717 0.000000764 -0.000000913 4 8 -0.000000467 0.000000184 -0.000000411 5 7 -0.000000485 0.000000037 -0.000000018 6 7 -0.000000355 0.000000199 -0.000000717 7 7 -0.000000896 0.000000304 -0.000000400 8 7 0.000000566 -0.000000188 0.000000255 9 7 0.000003508 -0.000000448 -0.000002097 10 6 -0.000000616 0.000000364 -0.000000963 11 6 -0.000000850 0.000000132 0.000000150 12 6 -0.000000234 0.000000006 0.000000323 13 6 -0.000000642 0.000000136 0.000000178 14 6 -0.000000523 -0.000000020 0.000000743 15 6 -0.000000830 0.000000095 0.000000627 16 6 0.000000289 -0.000000197 0.000000795 17 6 0.000001362 -0.000000517 0.000001088 18 6 0.000001260 -0.000000309 0.000000387 19 6 0.000003443 -0.000000625 -0.000001398 20 6 0.000001734 -0.000000373 -0.000000095 21 6 0.000002413 -0.000000539 -0.000000006 22 6 0.000002744 -0.000000525 -0.000000417 23 6 0.000002584 -0.000000359 -0.000001207 24 6 0.000002075 -0.000000246 -0.000001415 25 6 0.000001532 -0.000000219 -0.000000775 26 6 -0.000001413 0.000000275 0.000000188 27 6 -0.000001722 0.000000449 -0.000000367 28 6 -0.000002431 0.000000609 -0.000000359 29 6 -0.000002742 0.000000584 0.000000194 30 6 -0.000002373 0.000000412 0.000000758 31 6 -0.000001712 0.000000289 0.000000745 32 1 -0.000000562 0.000000341 -0.000001413 33 1 -0.000001165 0.000000171 0.000000562 34 1 -0.000000014 0.000000045 -0.000000382 35 1 -0.000000666 -0.000000049 0.000001221 36 1 0.000001822 -0.000000625 0.000001327 37 1 0.000002597 -0.000000675 0.000000527 38 1 0.000003421 -0.000000727 -0.000000328 39 1 0.000001913 -0.000000162 -0.000001747 40 1 0.000001055 -0.000000102 -0.000000858 41 1 -0.000001491 0.000000470 -0.000000811 42 1 -0.000003252 0.000000708 0.000000180 43 1 -0.000002608 0.000000401 0.000001193 44 1 -0.000000296 -0.000000074 0.000000850 45 1 0.000000265 -0.000000086 0.000000233 46 1 -0.000000695 0.000000136 0.000000129 47 1 -0.000000725 0.000000006 0.000000997 48 1 -0.000001374 0.000000213 0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003508 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000029 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 95 Trust test= 0.00D+00 RLast= 5.10D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 ITU= -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 ITU= -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00228 0.00314 0.00592 0.00640 Eigenvalues --- 0.00729 0.00820 0.00991 0.01285 0.01535 Eigenvalues --- 0.01732 0.01831 0.01878 0.01964 0.02000 Eigenvalues --- 0.02046 0.02120 0.02130 0.02159 0.02171 Eigenvalues --- 0.02194 0.02207 0.02210 0.02216 0.02230 Eigenvalues --- 0.02239 0.02245 0.02262 0.02329 0.02408 Eigenvalues --- 0.02567 0.02874 0.03842 0.04364 0.04573 Eigenvalues --- 0.05001 0.05261 0.05344 0.05508 0.05587 Eigenvalues --- 0.05687 0.05805 0.06336 0.06729 0.06956 Eigenvalues --- 0.07789 0.08319 0.08585 0.09126 0.12204 Eigenvalues --- 0.12845 0.14861 0.15026 0.15416 0.15722 Eigenvalues --- 0.15913 0.15950 0.16002 0.16006 0.16010 Eigenvalues --- 0.16020 0.16050 0.16169 0.16399 0.17924 Eigenvalues --- 0.18959 0.19279 0.20100 0.20432 0.21279 Eigenvalues --- 0.21909 0.22163 0.22705 0.23124 0.23206 Eigenvalues --- 0.23636 0.23959 0.24726 0.24880 0.25014 Eigenvalues --- 0.25173 0.25318 0.25869 0.26521 0.26868 Eigenvalues --- 0.28785 0.29281 0.30311 0.30881 0.30983 Eigenvalues --- 0.33044 0.33221 0.33571 0.34370 0.34467 Eigenvalues --- 0.34485 0.34584 0.34794 0.35215 0.35361 Eigenvalues --- 0.35393 0.35404 0.35498 0.35511 0.35551 Eigenvalues --- 0.35947 0.35996 0.36048 0.36462 0.36808 Eigenvalues --- 0.37881 0.39052 0.39387 0.41557 0.42224 Eigenvalues --- 0.42587 0.42944 0.43843 0.45199 0.45611 Eigenvalues --- 0.45848 0.46660 0.47017 0.47173 0.48052 Eigenvalues --- 0.48782 0.49169 0.49362 0.50004 0.50406 Eigenvalues --- 0.51656 0.51895 0.53030 0.54627 0.57087 Eigenvalues --- 0.62256 0.62748 1.27383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-5.54274116D-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= 1.63330702D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000324 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 -0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.367634D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890279 8.119134 6.732515 2 9 0 -1.803774 10.940495 2.996053 3 9 0 2.389827 9.349993 -0.061227 4 8 0 1.184741 8.320881 4.460772 5 7 0 1.092983 11.284481 4.951491 6 7 0 2.380361 11.051871 5.318097 7 7 0 2.220254 12.969411 4.100028 8 7 0 -0.463668 7.306940 6.529713 9 7 0 3.539814 3.964057 12.103403 10 6 0 3.003852 12.093687 4.783395 11 6 0 1.024069 12.419379 4.223706 12 6 0 0.045830 10.324106 5.215891 13 6 0 0.056652 9.131726 4.223250 14 6 0 -1.257236 8.303654 4.407636 15 6 0 -1.270197 7.079252 3.493593 16 6 0 -1.411894 7.883537 5.839436 17 6 0 -2.157586 7.392676 8.099639 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790182 4.486672 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219872 10.101287 22 6 0 0.645795 5.601359 10.966849 23 6 0 1.875803 5.122809 10.486941 24 6 0 2.198799 5.276648 9.130310 25 6 0 1.304632 5.896010 8.273029 26 6 0 0.169395 9.633573 2.793553 27 6 0 1.243578 9.251477 1.988597 28 6 0 1.342939 9.736414 0.693250 29 6 0 0.407535 10.602377 0.147271 30 6 0 -0.664471 10.996175 0.941096 31 6 0 -0.760946 10.509901 2.234351 32 1 0 4.070349 12.227331 4.902239 33 1 0 0.090709 12.798653 3.829355 34 1 0 1.032281 7.882794 5.316702 35 1 0 -2.099170 8.953715 4.149173 36 1 0 -2.714834 7.264413 9.016369 37 1 0 -1.179102 6.595642 10.492199 38 1 0 0.396906 5.487937 12.016530 39 1 0 3.148576 4.907463 8.758165 40 1 0 1.552450 6.009485 7.223282 41 1 0 1.997057 8.581104 2.381973 42 1 0 0.521069 10.960455 -0.869284 43 1 0 -1.421842 11.678355 0.572186 44 1 0 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6.225656 9.545144 5.027332 5.968516 18 C 2.547732 6.283744 8.836649 4.141416 5.495394 19 C 8.185857 11.530425 12.433127 8.066907 9.504879 20 C 3.980545 7.573195 9.575705 4.831141 6.284403 21 C 4.689027 8.672846 10.953684 6.185117 7.344651 22 C 6.064040 9.901532 11.777621 7.072150 8.287484 23 C 6.766773 10.173405 11.375287 6.857109 8.319869 24 C 6.303004 9.258988 10.055495 5.665709 7.401312 25 C 4.991267 7.934450 9.086664 4.519699 6.333485 26 C 5.212538 2.375383 3.627741 2.352383 2.869705 27 C 6.393414 3.626858 2.350610 2.642181 3.596461 28 C 7.550395 4.080994 1.347045 4.027777 4.537798 29 C 7.772227 3.622122 2.354021 4.941210 4.900574 30 C 6.839015 2.350311 3.611551 4.792171 4.388055 31 C 5.521169 1.361283 4.067239 3.678920 3.379330 32 H 8.287192 6.308313 5.978229 4.876677 3.123476 33 H 6.261991 2.781404 5.684701 4.652530 2.134586 34 H 4.176944 4.772646 5.737396 0.973540 3.421774 35 H 2.827727 2.316083 6.167300 3.358816 4.033117 36 H 2.444855 7.112511 10.621202 6.089029 6.869036 37 H 4.402769 8.686781 11.475997 6.703903 7.605724 38 H 6.756448 10.767655 12.835865 8.107758 9.165109 39 H 7.133432 9.701813 9.904213 5.828864 7.706010 40 H 4.942602 7.310853 8.057559 3.620666 5.761748 41 H 6.559474 4.515544 2.591270 2.246993 3.837710 42 H 8.803281 4.510668 2.595920 5.984756 5.857772 43 H 7.264573 2.562312 4.511242 5.760903 5.065352 44 H 3.722414 2.353767 6.364869 3.362122 2.057698 45 H 3.608895 3.924612 6.695733 2.604274 2.064520 46 H 4.261737 4.762673 5.517309 2.577103 5.221341 47 H 3.561546 4.510443 6.540255 3.914635 5.947737 48 H 4.657978 3.647270 4.821307 3.282499 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856030 6.720892 0.000000 9 N 9.880375 12.119886 7.633397 0.000000 10 C 1.326660 1.359378 6.163300 10.952655 0.000000 11 C 2.215241 1.322381 5.802418 11.828400 2.082995 12 C 2.447473 3.601515 3.330016 10.004797 3.473956 13 C 3.207066 4.407288 2.986696 10.046593 4.215800 14 C 4.649059 5.827251 2.475156 10.053288 5.715104 15 C 5.695357 6.873499 3.149660 10.342604 6.713840 16 C 4.969037 6.487230 1.306935 8.894886 6.191882 17 C 6.459075 8.140168 2.311142 7.761824 7.728999 18 C 5.744218 7.660534 1.378913 6.863048 7.061677 19 C 8.941307 11.189111 6.481600 1.169066 10.067368 20 C 6.237567 8.344113 2.458080 5.399326 7.546445 21 C 7.286036 9.360426 3.740119 4.834659 8.561278 22 C 8.038980 10.194132 4.881402 3.513952 9.270699 23 C 7.881961 10.123264 5.089519 2.593180 9.077228 24 C 6.922365 9.191453 4.239566 3.515749 8.125011 25 C 6.039182 8.263492 2.856004 4.837379 7.312735 26 C 3.643249 4.128041 4.446671 11.409489 4.248033 27 C 3.952122 4.385781 5.226629 11.642113 4.357479 28 C 4.918931 4.777875 6.574989 12.974512 5.004464 29 C 5.552614 4.951070 7.235638 14.029523 5.518923 30 C 5.332188 4.711066 6.699509 13.846436 5.424425 31 C 4.435202 4.291560 5.366327 12.599317 4.814531 32 H 2.100168 2.148738 6.885945 10.973601 1.081388 33 H 3.241929 2.153459 6.144768 12.585955 3.145405 34 H 3.443889 5.363324 2.010190 8.228215 4.680078 35 H 5.082799 5.897937 3.324712 10.952835 6.025156 36 H 7.347317 9.004027 3.354551 7.716394 8.599030 37 H 7.700591 9.645746 4.088898 5.638207 8.961923 38 H 8.930872 11.043915 5.844187 3.493941 10.136585 39 H 7.083642 9.357084 4.875632 3.497670 8.213499 40 H 5.453515 7.657758 2.495828 5.652342 6.713951 41 H 3.856480 4.717920 4.988227 10.872140 4.372494 42 H 6.461346 5.622917 8.310417 15.045032 6.277038 43 H 6.113338 5.232338 7.451141 14.734225 6.123198 44 H 3.296974 3.924174 3.825356 10.739002 4.120956 45 H 2.625370 4.224163 2.732717 9.029411 3.830986 46 H 5.624530 7.047694 2.957850 9.607869 6.689419 47 H 6.661498 7.842825 3.453827 10.519048 7.715660 48 H 5.895609 6.772262 4.157423 11.301406 6.752255 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709286 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396143 2.910351 2.515285 1.500156 2.483934 17 C 7.100248 4.665225 4.790985 3.907863 4.701208 18 C 6.752526 4.300294 4.268137 3.664742 4.344841 19 C 10.824855 8.918110 8.954649 8.915428 9.236512 20 C 7.604728 5.292655 5.291704 4.925258 5.461591 21 C 8.635640 6.386921 6.566385 6.147953 6.742718 22 C 9.596794 7.465776 7.634573 7.344875 7.855237 23 C 9.653678 7.627992 7.656015 7.542656 7.914032 24 C 8.744905 6.740533 6.597702 6.588671 6.859730 25 C 7.683103 5.526184 5.331794 5.225053 5.556332 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883234 3.605629 2.533142 3.606132 3.647278 28 C 4.445683 4.741535 3.805401 4.755037 4.661643 29 C 4.505434 5.089123 4.347359 5.119209 5.140531 30 C 3.956286 4.385211 3.843009 4.429215 4.714280 31 C 3.284800 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688179 4.728253 5.888662 34 H 4.666402 2.635005 1.925440 2.499081 3.044801 35 H 4.665941 2.759870 2.164427 1.094640 2.151881 36 H 7.970111 5.605945 5.843114 4.944191 5.711594 37 H 8.835377 6.575814 6.874485 6.320231 7.015887 38 H 10.448269 8.352274 8.609773 8.280079 8.829042 39 H 9.027941 7.177378 6.926027 7.062039 7.208186 40 H 7.096716 4.991541 4.581048 4.591885 4.798158 41 H 4.367040 3.856998 2.731054 3.843269 3.763803 42 H 5.321655 6.136786 5.430822 6.169834 6.107951 43 H 4.457039 5.054903 4.690579 5.111397 5.450629 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735016 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424115 2.806148 24 C 5.537403 4.951561 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716283 1.403406 26 C 3.852337 6.212166 5.755862 10.343488 6.781644 27 C 4.873577 7.236566 6.587199 10.638897 7.431944 28 C 6.124172 8.520645 7.937114 11.989095 8.813137 29 C 6.565299 8.951099 8.559979 13.004778 9.582454 30 C 5.851572 8.152260 7.944985 12.773382 9.095205 31 C 4.507567 6.787437 6.584073 11.507729 7.753432 32 H 7.057044 8.507904 7.740645 10.170730 8.059779 33 H 5.518750 7.246705 7.083316 11.545642 8.085257 34 H 2.499448 4.261479 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601570 2.937630 37 H 4.833329 2.705002 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643883 2.672603 3.409497 39 H 6.178501 5.896210 4.631603 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591471 2.151778 41 H 4.905262 7.166947 6.337468 9.912354 7.000302 42 H 7.629593 10.017276 9.638269 14.034359 10.657041 43 H 6.491892 8.693153 8.630864 13.643547 9.852467 44 H 3.087395 4.704217 4.657573 9.628752 5.810783 45 H 2.635486 3.934288 3.485103 7.940276 4.364389 46 H 2.767035 4.827865 4.182986 8.539181 5.062359 47 H 2.709160 4.544881 4.408955 9.405563 5.572302 48 H 3.437284 5.731459 5.399260 10.211817 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426961 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126251 9.080035 7.953349 6.729250 27 C 8.786544 9.710289 9.469291 8.228960 7.124393 28 C 10.167529 11.096465 10.839082 9.581545 8.497249 29 C 10.895243 11.921837 11.793653 10.595612 9.433059 30 C 10.339414 11.460216 11.492283 10.391079 9.145835 31 C 8.975846 10.115790 10.201884 9.148840 7.875293 32 H 9.038092 9.613042 9.299417 8.348130 7.687460 33 H 9.095381 10.151501 10.316423 9.440589 8.298574 34 H 5.222338 6.105610 5.921184 4.764071 3.572304 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898209 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873356 3.397385 2.142796 1.084555 41 H 8.376252 9.187213 8.812776 7.516661 6.511047 42 H 11.975129 12.993441 12.840454 11.623783 10.480671 43 H 11.045304 12.216956 12.334992 11.284165 10.008604 44 H 6.800202 7.975525 8.298644 7.513061 6.253809 45 H 5.387976 6.442661 6.650919 5.853924 4.671858 46 H 6.405687 7.389112 7.279691 6.133617 4.911920 47 H 6.747355 7.898613 8.070650 7.123014 5.823595 48 H 7.807943 8.906283 8.912278 7.802884 6.527035 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137274 5.033454 5.599913 6.218231 6.294832 33 H 3.331187 4.159322 4.558568 4.299040 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940054 5.001687 4.064697 36 H 7.256385 8.307047 9.583873 9.977579 9.129078 37 H 8.385501 9.232231 10.594553 11.206644 10.528680 38 H 10.114414 10.744326 12.131002 12.924276 12.415009 39 H 8.172407 8.265986 9.571936 10.681425 10.616888 40 H 5.888069 6.165050 7.521650 8.513249 8.321519 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134610 5.198932 4.239023 45 H 3.452433 4.428801 5.662861 6.124075 5.460021 46 H 3.367959 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673780 3.133152 3.901838 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780017 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317578 5.221534 0.000000 35 H 2.806974 7.024717 4.436372 3.509413 0.000000 36 H 7.768309 9.359238 8.087273 5.301962 5.188678 37 H 9.148133 9.514217 9.191478 5.773452 6.829423 38 H 11.056752 10.465503 10.980444 7.143301 8.951946 39 H 9.446260 8.324560 9.793600 5.017467 8.071791 40 H 7.105982 7.098498 7.729698 2.723034 5.608295 41 H 3.368773 4.893388 4.849412 3.167186 4.476708 42 H 3.388084 6.892955 5.063732 6.928185 6.006460 43 H 2.136554 7.015333 3.761918 6.552818 4.547226 44 H 2.960301 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411618 3.244074 46 H 4.338788 7.413632 6.377343 2.599428 3.061066 47 H 4.487574 8.574618 6.704550 3.878336 2.513375 48 H 3.170200 7.589857 5.745139 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958389 4.304135 0.000000 40 H 4.795802 4.300090 4.958077 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448320 5.499925 42 H 11.038928 12.289242 14.000288 11.671773 9.542823 43 H 9.615557 11.148971 13.137813 11.564772 9.231445 44 H 5.563132 6.821618 8.796151 8.043345 5.808974 45 H 4.830386 5.587912 7.306129 6.369208 4.284219 46 H 5.851981 6.835933 8.407986 6.369386 4.053441 47 H 5.453080 6.920829 8.816595 7.552861 5.192771 48 H 6.739347 8.086655 9.892516 8.071561 5.697267 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207603 4.699950 0.000000 45 H 4.469729 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493976 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074939 4.793386 4.918253 48 H 3.442179 5.181586 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420620 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849337230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2021. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2234 205. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000641 -0.000000403 0.000001507 2 9 -0.000001372 0.000000090 0.000001293 3 9 -0.000002747 0.000000760 -0.000000899 4 8 -0.000000480 0.000000165 -0.000000439 5 7 -0.000000421 0.000000106 -0.000000060 6 7 -0.000000269 0.000000160 -0.000000733 7 7 -0.000001022 0.000000268 -0.000000425 8 7 0.000000633 -0.000000149 0.000000227 9 7 0.000003625 -0.000000509 -0.000002008 10 6 -0.000000576 0.000000276 -0.000000883 11 6 -0.000000963 0.000000217 0.000000046 12 6 -0.000000248 0.000000034 0.000000337 13 6 -0.000000663 0.000000100 0.000000226 14 6 -0.000000453 0.000000016 0.000000746 15 6 -0.000000855 0.000000087 0.000000612 16 6 0.000000227 -0.000000176 0.000000769 17 6 0.000001354 -0.000000442 0.000001087 18 6 0.000001243 -0.000000379 0.000000406 19 6 0.000002841 -0.000000246 -0.000001931 20 6 0.000001771 -0.000000388 -0.000000111 21 6 0.000002461 -0.000000589 0.000000100 22 6 0.000003079 -0.000000652 -0.000000535 23 6 0.000002809 -0.000000506 -0.000001021 24 6 0.000001982 -0.000000282 -0.000001051 25 6 0.000001635 -0.000000268 -0.000000724 26 6 -0.000001363 0.000000295 0.000000221 27 6 -0.000001740 0.000000444 -0.000000354 28 6 -0.000002381 0.000000596 -0.000000358 29 6 -0.000002742 0.000000599 0.000000198 30 6 -0.000002374 0.000000419 0.000000749 31 6 -0.000001734 0.000000260 0.000000758 32 1 -0.000000558 0.000000350 -0.000001390 33 1 -0.000001099 0.000000161 0.000000600 34 1 -0.000000024 0.000000092 -0.000000433 35 1 -0.000000666 -0.000000042 0.000001228 36 1 0.000001817 -0.000000626 0.000001346 37 1 0.000002572 -0.000000661 0.000000518 38 1 0.000003404 -0.000000700 -0.000000417 39 1 0.000001822 -0.000000122 -0.000001760 40 1 0.000001041 -0.000000097 -0.000000878 41 1 -0.000001495 0.000000459 -0.000000786 42 1 -0.000003252 0.000000709 0.000000175 43 1 -0.000002609 0.000000398 0.000001198 44 1 -0.000000334 -0.000000064 0.000000865 45 1 0.000000259 -0.000000105 0.000000223 46 1 -0.000000686 0.000000136 0.000000134 47 1 -0.000000717 0.000000005 0.000000992 48 1 -0.000001370 0.000000205 0.000000637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003625 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000036 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 96 Trust test= 0.00D+00 RLast= 6.93D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 ITU= -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 ITU= -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00227 0.00314 0.00591 0.00639 Eigenvalues --- 0.00729 0.00816 0.00988 0.01282 0.01534 Eigenvalues --- 0.01732 0.01832 0.01877 0.01964 0.02000 Eigenvalues --- 0.02046 0.02120 0.02130 0.02159 0.02171 Eigenvalues --- 0.02194 0.02207 0.02210 0.02217 0.02230 Eigenvalues --- 0.02239 0.02245 0.02261 0.02328 0.02409 Eigenvalues --- 0.02567 0.02875 0.03841 0.04364 0.04576 Eigenvalues --- 0.04999 0.05261 0.05344 0.05506 0.05587 Eigenvalues --- 0.05686 0.05805 0.06340 0.06731 0.06968 Eigenvalues --- 0.07787 0.08306 0.08581 0.09124 0.12205 Eigenvalues --- 0.12840 0.14855 0.15013 0.15418 0.15719 Eigenvalues --- 0.15911 0.15950 0.16003 0.16006 0.16010 Eigenvalues --- 0.16020 0.16050 0.16175 0.16399 0.17928 Eigenvalues --- 0.18971 0.19291 0.20099 0.20423 0.21291 Eigenvalues --- 0.21913 0.22162 0.22720 0.23118 0.23199 Eigenvalues --- 0.23631 0.23947 0.24729 0.24883 0.25015 Eigenvalues --- 0.25177 0.25313 0.25864 0.26525 0.26884 Eigenvalues --- 0.28766 0.29286 0.30313 0.30894 0.31002 Eigenvalues --- 0.33039 0.33249 0.33591 0.34372 0.34470 Eigenvalues --- 0.34485 0.34584 0.34796 0.35222 0.35361 Eigenvalues --- 0.35397 0.35409 0.35500 0.35512 0.35557 Eigenvalues --- 0.35948 0.35996 0.36048 0.36466 0.36813 Eigenvalues --- 0.37882 0.39052 0.39465 0.41640 0.42221 Eigenvalues --- 0.42570 0.42918 0.43853 0.45199 0.45615 Eigenvalues --- 0.45914 0.46659 0.47016 0.47177 0.48062 Eigenvalues --- 0.48781 0.49210 0.49348 0.49959 0.50389 Eigenvalues --- 0.51653 0.51886 0.53028 0.54617 0.57107 Eigenvalues --- 0.62251 0.62750 1.27382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-8.01859801D-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= 1.63151114D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 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2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 -0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 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0.01381 -0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.644611D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119137 6.732517 2 9 0 -1.803776 10.940492 2.996051 3 9 0 2.389830 9.349993 -0.061224 4 8 0 1.184741 8.320883 4.460774 5 7 0 1.092981 11.284484 4.951490 6 7 0 2.380359 11.051875 5.318096 7 7 0 2.220252 12.969413 4.100025 8 7 0 -0.463667 7.306941 6.529714 9 7 0 3.539812 3.964050 12.103399 10 6 0 3.003850 12.093690 4.783394 11 6 0 1.024066 12.419380 4.223704 12 6 0 0.045828 10.324108 5.215890 13 6 0 0.056652 9.131727 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270196 7.079252 3.493595 16 6 0 -1.411893 7.883538 5.839437 17 6 0 -2.157584 7.392680 8.099641 18 6 0 -0.862688 7.023907 7.818929 19 6 0 2.790180 4.486667 11.374263 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238645 6.219873 10.101287 22 6 0 0.645796 5.601359 10.966849 23 6 0 1.875803 5.122806 10.486940 24 6 0 2.198798 5.276643 9.130309 25 6 0 1.304631 5.896008 8.273029 26 6 0 0.169395 9.633573 2.793554 27 6 0 1.243579 9.251477 1.988598 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147271 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509900 2.234350 32 1 0 4.070347 12.227335 4.902238 33 1 0 0.090706 12.798653 3.829352 34 1 0 1.032281 7.882797 5.316704 35 1 0 -2.099170 8.953715 4.149173 36 1 0 -2.714832 7.264417 9.016371 37 1 0 -1.179100 6.595645 10.492201 38 1 0 0.396908 5.487937 12.016530 39 1 0 3.148573 4.907457 8.758163 40 1 0 1.552448 6.009481 7.223281 41 1 0 1.997059 8.581106 2.381976 42 1 0 0.521071 10.960453 -0.869284 43 1 0 -1.421843 11.678351 0.572183 44 1 0 -0.907443 10.855147 5.170798 45 1 0 0.181778 9.945581 6.231837 46 1 0 -0.407543 6.442086 3.701686 47 1 0 -2.179267 6.492771 3.644795 48 1 0 -1.228696 7.381412 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806425 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791635 0.000000 5 N 5.390532 3.511876 5.527329 3.005354 0.000000 6 N 6.195252 4.786573 5.642125 3.102067 1.358620 7 N 7.521483 4.639836 5.517695 4.776112 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553547 9 N 9.351854 12.655768 13.353235 9.107034 10.522620 10 C 7.371357 5.257159 5.601359 4.200871 2.081944 11 C 6.333114 3.419200 5.444911 4.108491 1.349967 12 C 3.972754 2.954429 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767843 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170870 2.972287 4.316165 17 C 1.712778 6.225656 9.545143 5.027331 5.968515 18 C 2.547732 6.283744 8.836648 4.141415 5.495395 19 C 8.185857 11.530427 12.433125 8.066907 9.504884 20 C 3.980545 7.573196 9.575704 4.831141 6.284405 21 C 4.689027 8.672847 10.953683 6.185117 7.344653 22 C 6.064040 9.901534 11.777619 7.072149 8.287486 23 C 6.766773 10.173406 11.375285 6.857109 8.319874 24 C 6.303004 9.258990 10.055493 5.665709 7.401318 25 C 4.991267 7.934451 9.086663 4.519700 6.333490 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537796 29 C 7.772227 3.622122 2.354022 4.941210 4.900573 30 C 6.839015 2.350311 3.611551 4.792170 4.388055 31 C 5.521169 1.361283 4.067239 3.678920 3.379330 32 H 8.287189 6.308314 5.978226 4.876677 3.123476 33 H 6.261990 2.781405 5.684699 4.652530 2.134586 34 H 4.176942 4.772646 5.737396 0.973540 3.421774 35 H 2.827727 2.316082 6.167301 3.358816 4.033116 36 H 2.444855 7.112511 10.621202 6.089027 6.869034 37 H 4.402770 8.686783 11.475995 6.703902 7.605724 38 H 6.756448 10.767656 12.835862 8.107757 9.165112 39 H 7.133432 9.701815 9.904212 5.828865 7.706017 40 H 4.942602 7.310854 8.057558 3.620668 5.761753 41 H 6.559473 4.515544 2.591270 2.246993 3.837709 42 H 8.803281 4.510668 2.595920 5.984756 5.857771 43 H 7.264573 2.562312 4.511242 5.760903 5.065352 44 H 3.722413 2.353768 6.364869 3.362122 2.057698 45 H 3.608893 3.924613 6.695733 2.604274 2.064520 46 H 4.261738 4.762672 5.517309 2.577103 5.221340 47 H 3.561548 4.510442 6.540255 3.914635 5.947736 48 H 4.657979 3.647268 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856030 6.720892 0.000000 9 N 9.880381 12.119892 7.633396 0.000000 10 C 1.326660 1.359378 6.163301 10.952661 0.000000 11 C 2.215242 1.322381 5.802419 11.828406 2.082995 12 C 2.447473 3.601515 3.330018 10.004801 3.473956 13 C 3.207065 4.407287 2.986696 10.046593 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149659 10.342601 6.713839 16 C 4.969037 6.487230 1.306935 8.894886 6.191881 17 C 6.459073 8.140167 2.311142 7.761824 7.728997 18 C 5.744218 7.660535 1.378913 6.863047 7.061678 19 C 8.941312 11.189117 6.481599 1.169066 10.067374 20 C 6.237569 8.344115 2.458080 5.399325 7.546447 21 C 7.286037 9.360428 3.740119 4.834658 8.561279 22 C 8.038982 10.194135 4.881402 3.513952 9.270701 23 C 7.881966 10.123269 5.089519 2.593180 9.077233 24 C 6.922371 9.191459 4.239566 3.515748 8.125017 25 C 6.039187 8.263497 2.856004 4.837378 7.312740 26 C 3.643248 4.128039 4.446670 11.409488 4.248032 27 C 3.952120 4.385779 5.226628 11.642112 4.357477 28 C 4.918929 4.777872 6.574988 12.974510 5.004462 29 C 5.552612 4.951067 7.235638 14.029522 5.518921 30 C 5.332188 4.711065 6.699509 13.846436 5.424424 31 C 4.435202 4.291560 5.366327 12.599317 4.814530 32 H 2.100168 2.148738 6.885945 10.973607 1.081388 33 H 3.241929 2.153459 6.144770 12.585961 3.145405 34 H 3.443889 5.363324 2.010190 8.228215 4.680078 35 H 5.082798 5.897937 3.324712 10.952835 6.025156 36 H 7.347315 9.004025 3.354551 7.716394 8.599029 37 H 7.700590 9.645746 4.088898 5.638207 8.961922 38 H 8.930873 11.043918 5.844187 3.493941 10.136587 39 H 7.083649 9.357091 4.875632 3.497669 8.213506 40 H 5.453521 7.657763 2.495828 5.652341 6.713957 41 H 3.856477 4.717917 4.988226 10.872137 4.372492 42 H 6.461345 5.622914 8.310417 15.045031 6.277036 43 H 6.113337 5.232338 7.451141 14.734225 6.123198 44 H 3.296974 3.924174 3.825357 10.739006 4.120956 45 H 2.625370 4.224163 2.732719 9.029415 3.830986 46 H 5.624529 7.047692 2.957848 9.607865 6.689419 47 H 6.661497 7.842824 3.453825 10.519044 7.715660 48 H 5.895608 6.772261 4.157422 11.301402 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396143 2.910351 2.515285 1.500156 2.483934 17 C 7.100247 4.665224 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824860 8.918113 8.954650 8.915427 9.236508 20 C 7.604731 5.292657 5.291704 4.925258 5.461590 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596797 7.465778 7.634574 7.344875 7.855235 23 C 9.653683 7.627996 7.656015 7.542655 7.914030 24 C 8.744910 6.740538 6.597703 6.588671 6.859727 25 C 7.683107 5.526188 5.331795 5.225053 5.556329 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883232 3.605629 2.533142 3.606132 3.647279 28 C 4.445681 4.741535 3.805401 4.755037 4.661643 29 C 4.505432 5.089122 4.347359 5.119209 5.140531 30 C 3.956285 4.385211 3.843009 4.429215 4.714279 31 C 3.284800 3.094347 2.554124 3.136399 3.689766 32 H 3.126838 4.462891 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688179 4.728253 5.888662 34 H 4.666402 2.635005 1.925440 2.499081 3.044800 35 H 4.665941 2.759870 2.164427 1.094640 2.151881 36 H 7.970110 5.605943 5.843113 4.944191 5.711595 37 H 8.835377 6.575815 6.874485 6.320231 7.015886 38 H 10.448272 8.352276 8.609773 8.280079 8.829040 39 H 9.027948 7.177384 6.926029 7.062038 7.208182 40 H 7.096721 4.991546 4.581049 4.591885 4.798155 41 H 4.367038 3.856997 2.731054 3.843269 3.763803 42 H 5.321653 6.136785 5.430822 6.169834 6.107951 43 H 4.457039 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168472 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873576 7.236566 6.587199 10.638896 7.431943 28 C 6.124172 8.520644 7.937114 11.989094 8.813136 29 C 6.565299 8.951099 8.559978 13.004777 9.582454 30 C 5.851572 8.152259 7.944985 12.773382 9.095205 31 C 4.507567 6.787436 6.584073 11.507730 7.753433 32 H 7.057044 8.507902 7.740645 10.170736 8.059781 33 H 5.518751 7.246705 7.083317 11.545647 8.085259 34 H 2.499447 4.261478 3.254186 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337466 9.912351 7.000300 42 H 7.629593 10.017276 9.638269 14.034358 10.657041 43 H 6.491892 8.693153 8.630864 13.643547 9.852467 44 H 3.087395 4.704217 4.657574 9.628756 5.810785 45 H 2.635486 3.934287 3.485104 7.940280 4.364392 46 H 2.767035 4.827865 4.182985 8.539177 5.062357 47 H 2.709160 4.544882 4.408954 9.405559 5.572300 48 H 3.437284 5.731460 5.399260 10.211814 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080035 7.953350 6.729250 27 C 8.786543 9.710288 9.469290 8.228959 7.124393 28 C 10.167528 11.096463 10.839081 9.581544 8.497248 29 C 10.895242 11.921836 11.793652 10.595612 9.433059 30 C 10.339415 11.460216 11.492284 10.391080 9.145835 31 C 8.975847 10.115791 10.201885 9.148841 7.875294 32 H 9.038093 9.613044 9.299422 8.348137 7.687465 33 H 9.095384 10.151504 10.316428 9.440595 8.298578 34 H 5.222337 6.105610 5.921184 4.764072 3.572305 35 H 6.809047 8.077985 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187211 8.812774 7.516659 6.511046 42 H 11.975129 12.993440 12.840454 11.623782 10.480671 43 H 11.045305 12.216957 12.334993 11.284166 10.008605 44 H 6.800205 7.975528 8.298648 7.513066 6.253813 45 H 5.387978 6.442664 6.650923 5.853929 4.671863 46 H 6.405686 7.389109 7.279687 6.133614 4.911916 47 H 6.747353 7.898611 8.070647 7.123010 5.823592 48 H 7.807942 8.906282 8.912276 7.802881 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137273 5.033452 5.599911 6.218229 6.294832 33 H 3.331187 4.159320 4.558566 4.299039 3.487299 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129078 37 H 8.385500 9.232230 10.594552 11.206644 10.528681 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172407 8.265986 9.571935 10.681425 10.616889 40 H 5.888070 6.165050 7.521650 8.513249 8.321519 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134610 5.198931 4.239023 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367959 3.681515 4.792438 5.532289 5.331658 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780017 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317578 5.221535 0.000000 35 H 2.806974 7.024716 4.436373 3.509413 0.000000 36 H 7.768309 9.359235 8.087273 5.301960 5.188678 37 H 9.148133 9.514216 9.191479 5.773451 6.829424 38 H 11.056753 10.465505 10.980448 7.143300 8.951946 39 H 9.446261 8.324568 9.793606 5.017468 8.071791 40 H 7.105983 7.098504 7.729703 2.723036 5.608295 41 H 3.368773 4.893386 4.849410 3.167185 4.476708 42 H 3.388084 6.892954 5.063731 6.928185 6.006461 43 H 2.136554 7.015333 3.761918 6.552818 4.547227 44 H 2.960301 5.170436 2.563786 3.552278 2.465640 45 H 4.145731 4.700553 3.730985 2.411618 3.244074 46 H 4.338787 7.413631 6.377342 2.599427 3.061066 47 H 4.487573 8.574617 6.704550 3.878336 2.513375 48 H 3.170199 7.589857 5.745139 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933409 10.244648 7.448319 5.499924 42 H 11.038927 12.289242 14.000288 11.671772 9.542823 43 H 9.615557 11.148972 13.137814 11.564773 9.231446 44 H 5.563131 6.821619 8.796154 8.043350 5.808978 45 H 4.830384 5.587912 7.306131 6.369214 4.284224 46 H 5.851982 6.835933 8.407983 6.369381 4.053437 47 H 5.453081 6.920829 8.816593 7.552856 5.192767 48 H 6.739348 8.086655 9.892514 8.071557 5.697264 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207603 4.699950 0.000000 45 H 4.469728 7.181295 6.132354 1.771868 0.000000 46 H 3.478383 6.493976 6.183935 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793386 4.918253 48 H 3.442180 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420620 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850318497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2915. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2915. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2108 327. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000648 -0.000000375 0.000001535 2 9 -0.000001372 0.000000112 0.000001299 3 9 -0.000002712 0.000000762 -0.000000918 4 8 -0.000000459 0.000000187 -0.000000425 5 7 -0.000000458 0.000000054 -0.000000023 6 7 -0.000000375 0.000000173 -0.000000710 7 7 -0.000000886 0.000000302 -0.000000403 8 7 0.000000577 -0.000000179 0.000000202 9 7 0.000003555 -0.000000480 -0.000002051 10 6 -0.000000640 0.000000384 -0.000000977 11 6 -0.000000854 0.000000128 0.000000160 12 6 -0.000000227 0.000000010 0.000000332 13 6 -0.000000641 0.000000139 0.000000176 14 6 -0.000000531 -0.000000022 0.000000750 15 6 -0.000000826 0.000000097 0.000000627 16 6 0.000000297 -0.000000207 0.000000814 17 6 0.000001311 -0.000000502 0.000001094 18 6 0.000001235 -0.000000279 0.000000339 19 6 0.000002986 -0.000000309 -0.000001840 20 6 0.000001751 -0.000000377 -0.000000102 21 6 0.000002416 -0.000000586 0.000000187 22 6 0.000003133 -0.000000682 -0.000000542 23 6 0.000002747 -0.000000470 -0.000001051 24 6 0.000001992 -0.000000301 -0.000001000 25 6 0.000001701 -0.000000297 -0.000000791 26 6 -0.000001422 0.000000267 0.000000204 27 6 -0.000001725 0.000000447 -0.000000358 28 6 -0.000002429 0.000000615 -0.000000367 29 6 -0.000002743 0.000000589 0.000000193 30 6 -0.000002373 0.000000408 0.000000766 31 6 -0.000001702 0.000000286 0.000000732 32 1 -0.000000553 0.000000341 -0.000001410 33 1 -0.000001161 0.000000169 0.000000562 34 1 -0.000000013 0.000000043 -0.000000384 35 1 -0.000000669 -0.000000051 0.000001223 36 1 0.000001814 -0.000000630 0.000001351 37 1 0.000002554 -0.000000651 0.000000504 38 1 0.000003377 -0.000000688 -0.000000415 39 1 0.000001830 -0.000000112 -0.000001785 40 1 0.000001029 -0.000000081 -0.000000891 41 1 -0.000001488 0.000000467 -0.000000810 42 1 -0.000003250 0.000000704 0.000000181 43 1 -0.000002605 0.000000398 0.000001195 44 1 -0.000000305 -0.000000067 0.000000851 45 1 0.000000262 -0.000000089 0.000000226 46 1 -0.000000698 0.000000134 0.000000127 47 1 -0.000000727 0.000000003 0.000000997 48 1 -0.000001372 0.000000214 0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003555 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000034 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 97 Trust test= 0.00D+00 RLast= 6.04D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 ITU= 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 ITU= 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00227 0.00315 0.00591 0.00638 Eigenvalues --- 0.00728 0.00815 0.00986 0.01284 0.01534 Eigenvalues --- 0.01731 0.01833 0.01876 0.01963 0.02001 Eigenvalues --- 0.02046 0.02120 0.02130 0.02159 0.02171 Eigenvalues --- 0.02194 0.02207 0.02210 0.02217 0.02230 Eigenvalues --- 0.02239 0.02245 0.02261 0.02330 0.02410 Eigenvalues --- 0.02572 0.02876 0.03840 0.04363 0.04575 Eigenvalues --- 0.04997 0.05261 0.05343 0.05504 0.05588 Eigenvalues --- 0.05685 0.05805 0.06337 0.06728 0.06956 Eigenvalues --- 0.07794 0.08289 0.08582 0.09123 0.12210 Eigenvalues --- 0.12825 0.14865 0.15007 0.15418 0.15714 Eigenvalues --- 0.15909 0.15951 0.16001 0.16007 0.16010 Eigenvalues --- 0.16020 0.16051 0.16182 0.16400 0.17940 Eigenvalues --- 0.18983 0.19270 0.20104 0.20409 0.21299 Eigenvalues --- 0.21918 0.22159 0.22726 0.23104 0.23193 Eigenvalues --- 0.23628 0.23940 0.24729 0.24883 0.25015 Eigenvalues --- 0.25181 0.25310 0.25866 0.26523 0.26898 Eigenvalues --- 0.28729 0.29287 0.30313 0.30912 0.30970 Eigenvalues --- 0.33031 0.33256 0.33587 0.34370 0.34473 Eigenvalues --- 0.34485 0.34584 0.34785 0.35230 0.35357 Eigenvalues --- 0.35396 0.35412 0.35499 0.35512 0.35555 Eigenvalues --- 0.35941 0.36001 0.36037 0.36488 0.36820 Eigenvalues --- 0.37892 0.38950 0.39484 0.41737 0.42213 Eigenvalues --- 0.42536 0.42919 0.43849 0.45194 0.45621 Eigenvalues --- 0.45960 0.46660 0.47016 0.47180 0.48072 Eigenvalues --- 0.48782 0.49202 0.49352 0.49970 0.50380 Eigenvalues --- 0.51645 0.51910 0.53023 0.54645 0.57111 Eigenvalues --- 0.62262 0.62759 1.27375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-7.79419523D-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= 1.63436976D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000419 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 -0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76613 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 -0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 -0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 -0.00000 0.00000 0.00000 0.00000 1.92561 A29 1.87957 0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 -0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 -0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 -0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 -0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 0.00000 0.00000 -0.00000 -0.00000 1.98707 A40 2.13953 -0.00000 0.00000 -0.00000 -0.00000 2.13953 A41 2.15658 -0.00000 0.00000 0.00000 0.00000 2.15658 A42 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A43 2.10245 0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20323 -0.00000 0.00000 -0.00000 -0.00000 2.20323 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 0.00000 0.00000 0.00000 0.00000 2.09263 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 -0.00000 0.00000 -0.00000 -0.00000 2.09630 A58 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A59 2.08829 0.00000 0.00000 0.00000 0.00000 2.08829 A60 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 -0.00000 0.00000 -0.00000 -0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 -0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 -0.00000 0.00000 0.00000 0.00000 2.10015 A77 2.12065 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0.00000 0.00000 -0.00000 -0.00000 0.01381 D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.281972D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890280 8.119132 6.732515 2 9 0 -1.803774 10.940495 2.996053 3 9 0 2.389826 9.349992 -0.061227 4 8 0 1.184740 8.320881 4.460772 5 7 0 1.092984 11.284481 4.951491 6 7 0 2.380361 11.051870 5.318099 7 7 0 2.220257 12.969409 4.100029 8 7 0 -0.463668 7.306940 6.529713 9 7 0 3.539815 3.964061 12.103402 10 6 0 3.003854 12.093685 4.783397 11 6 0 1.024071 12.419378 4.223706 12 6 0 0.045829 10.324106 5.215891 13 6 0 0.056651 9.131726 4.223250 14 6 0 -1.257237 8.303654 4.407636 15 6 0 -1.270199 7.079253 3.493593 16 6 0 -1.411894 7.883537 5.839436 17 6 0 -2.157587 7.392674 8.099639 18 6 0 -0.862690 7.023905 7.818927 19 6 0 2.790183 4.486675 11.374265 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219871 10.101286 22 6 0 0.645795 5.601359 10.966848 23 6 0 1.875804 5.122811 10.486941 24 6 0 2.198801 5.276650 9.130310 25 6 0 1.304633 5.896012 8.273030 26 6 0 0.169394 9.633573 2.793553 27 6 0 1.243577 9.251476 1.988597 28 6 0 1.342938 9.736414 0.693250 29 6 0 0.407535 10.602376 0.147271 30 6 0 -0.664471 10.996175 0.941096 31 6 0 -0.760946 10.509902 2.234351 32 1 0 4.070351 12.227328 4.902242 33 1 0 0.090712 12.798652 3.829354 34 1 0 1.032280 7.882794 5.316702 35 1 0 -2.099171 8.953716 4.149173 36 1 0 -2.714835 7.264410 9.016368 37 1 0 -1.179103 6.595639 10.492199 38 1 0 0.396906 5.487936 12.016529 39 1 0 3.148578 4.907468 8.758166 40 1 0 1.552451 6.009487 7.223282 41 1 0 1.997056 8.581104 2.381973 42 1 0 0.521069 10.960455 -0.869284 43 1 0 -1.421842 11.678355 0.572186 44 1 0 -0.907440 10.855147 5.170799 45 1 0 0.181779 9.945578 6.231837 46 1 0 -0.407546 6.442086 3.701682 47 1 0 -2.179271 6.492773 3.644794 48 1 0 -1.228699 7.381414 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806427 0.000000 3 F 8.691920 5.427978 0.000000 4 O 4.669830 4.235446 4.791636 0.000000 5 N 5.390535 3.511876 5.527331 3.005353 0.000000 6 N 6.195255 4.786573 5.642129 3.102067 1.358620 7 N 7.521487 4.639836 5.517698 4.776112 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553545 9 N 9.351854 12.655765 13.353236 9.107033 10.522611 10 C 7.371360 5.257160 5.601363 4.200871 2.081944 11 C 6.333118 3.419201 5.444912 4.108490 1.349967 12 C 3.972758 2.954429 5.855868 2.424920 1.445254 13 C 4.000771 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040428 5.862306 2.442616 3.834663 15 C 3.767841 3.929560 5.584691 2.916127 5.039250 16 C 1.743193 4.193256 7.170871 2.972288 4.316165 17 C 1.712778 6.225657 9.545144 5.027332 5.968517 18 C 2.547732 6.283744 8.836649 4.141416 5.495394 19 C 8.185856 11.530424 12.433125 8.066905 9.504875 20 C 3.980545 7.573195 9.575705 4.831141 6.284402 21 C 4.689027 8.672847 10.953684 6.185117 7.344651 22 C 6.064040 9.901533 11.777620 7.072149 8.287483 23 C 6.766773 10.173404 11.375285 6.857108 8.319867 24 C 6.303005 9.258988 10.055493 5.665708 7.401309 25 C 4.991267 7.934450 9.086663 4.519698 6.333483 26 C 5.212539 2.375383 3.627741 2.352383 2.869706 27 C 6.393414 3.626858 2.350610 2.642181 3.596461 28 C 7.550395 4.080994 1.347045 4.027776 4.537798 29 C 7.772228 3.622122 2.354022 4.941210 4.900575 30 C 6.839016 2.350311 3.611551 4.792171 4.388056 31 C 5.521171 1.361283 4.067239 3.678920 3.379331 32 H 8.287193 6.308315 5.978231 4.876677 3.123476 33 H 6.261994 2.781405 5.684699 4.652529 2.134586 34 H 4.176944 4.772646 5.737396 0.973540 3.421773 35 H 2.827727 2.316083 6.167301 3.358816 4.033117 36 H 2.444855 7.112512 10.621202 6.089029 6.869037 37 H 4.402769 8.686783 11.475997 6.703904 7.605725 38 H 6.756448 10.767655 12.835864 8.107757 9.165109 39 H 7.133432 9.701812 9.904211 5.828863 7.706006 40 H 4.942602 7.310852 8.057558 3.620665 5.761744 41 H 6.559474 4.515544 2.591270 2.246993 3.837710 42 H 8.803282 4.510667 2.595920 5.984756 5.857773 43 H 7.264574 2.562312 4.511242 5.760903 5.065353 44 H 3.722417 2.353767 6.364869 3.362122 2.057698 45 H 3.608896 3.924612 6.695734 2.604274 2.064519 46 H 4.261736 4.762672 5.517308 2.577103 5.221340 47 H 3.561545 4.510443 6.540255 3.914635 5.947737 48 H 4.657977 3.647269 4.821307 3.282500 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856028 6.720891 0.000000 9 N 9.880370 12.119880 7.633396 0.000000 10 C 1.326660 1.359378 6.163299 10.952648 0.000000 11 C 2.215241 1.322381 5.802418 11.828396 2.082995 12 C 2.447473 3.601515 3.330016 10.004795 3.473956 13 C 3.207066 4.407287 2.986695 10.046591 4.215800 14 C 4.649058 5.827251 2.475156 10.053287 5.715105 15 C 5.695357 6.873499 3.149660 10.342604 6.713840 16 C 4.969037 6.487230 1.306935 8.894885 6.191881 17 C 6.459075 8.140170 2.311142 7.761823 7.728999 18 C 5.744216 7.660534 1.378913 6.863047 7.061676 19 C 8.941302 11.189106 6.481599 1.169066 10.067362 20 C 6.237564 8.344111 2.458080 5.399325 7.546443 21 C 7.286035 9.360425 3.740119 4.834658 8.561276 22 C 8.038978 10.194131 4.881402 3.513951 9.270696 23 C 7.881957 10.123260 5.089519 2.593179 9.077224 24 C 6.922361 9.191448 4.239566 3.515748 8.125006 25 C 6.039179 8.263489 2.856004 4.837378 7.312731 26 C 3.643250 4.128041 4.446670 11.409487 4.248034 27 C 3.952123 4.385781 5.226628 11.642111 4.357480 28 C 4.918933 4.777876 6.574988 12.974509 5.004466 29 C 5.552616 4.951071 7.235638 14.029521 5.518925 30 C 5.332190 4.711068 6.699509 13.846434 5.424427 31 C 4.435204 4.291562 5.366327 12.599315 4.814532 32 H 2.100168 2.148738 6.885942 10.973593 1.081388 33 H 3.241929 2.153459 6.144768 12.585952 3.145405 34 H 3.443888 5.363323 2.010190 8.228214 4.680077 35 H 5.082799 5.897938 3.324712 10.952834 6.025156 36 H 7.347317 9.004029 3.354551 7.716394 8.599031 37 H 7.700590 9.645747 4.088898 5.638206 8.961922 38 H 8.930869 11.043913 5.844187 3.493940 10.136582 39 H 7.083636 9.357078 4.875632 3.497669 8.213492 40 H 5.453511 7.657753 2.495829 5.652340 6.713946 41 H 3.856480 4.717919 4.988227 10.872137 4.372494 42 H 6.461348 5.622918 8.310417 15.045030 6.277040 43 H 6.113340 5.232341 7.451140 14.734223 6.123201 44 H 3.296973 3.924174 3.825356 10.739000 4.120956 45 H 2.625369 4.224163 2.732716 9.029409 3.830986 46 H 5.624529 7.047693 2.957850 9.607870 6.689419 47 H 6.661498 7.842825 3.453827 10.519048 7.715660 48 H 5.895610 6.772263 4.157423 11.301406 6.752255 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709286 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396143 2.910351 2.515285 1.500156 2.483934 17 C 7.100250 4.665226 4.790986 3.907863 4.701207 18 C 6.752526 4.300295 4.268137 3.664742 4.344841 19 C 10.824851 8.918108 8.954647 8.915427 9.236512 20 C 7.604727 5.292655 5.291704 4.925258 5.461592 21 C 8.635641 6.386921 6.566386 6.147953 6.742718 22 C 9.596793 7.465776 7.634573 7.344875 7.855237 23 C 9.653675 7.627991 7.656014 7.542656 7.914033 24 C 8.744902 6.740532 6.597701 6.588672 6.859731 25 C 7.683101 5.526183 5.331794 5.225053 5.556333 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647278 28 C 4.445683 4.741535 3.805401 4.755037 4.661642 29 C 4.505434 5.089123 4.347359 5.119209 5.140531 30 C 3.956287 4.385211 3.843009 4.429215 4.714279 31 C 3.284801 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688178 4.728254 5.888662 34 H 4.666401 2.635005 1.925440 2.499082 3.044801 35 H 4.665941 2.759870 2.164427 1.094640 2.151881 36 H 7.970114 5.605946 5.843115 4.944191 5.711594 37 H 8.835378 6.575816 6.874486 6.320231 7.015887 38 H 10.448268 8.352274 8.609773 8.280079 8.829042 39 H 9.027937 7.177376 6.926026 7.062038 7.208187 40 H 7.096713 4.991539 4.581047 4.591885 4.798159 41 H 4.367039 3.856998 2.731054 3.843269 3.763803 42 H 5.321655 6.136786 5.430822 6.169834 6.107951 43 H 4.457040 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686055 4.147528 45 H 3.295714 1.092663 2.170814 2.845063 4.221616 46 H 6.168472 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693982 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714599 1.404093 22 C 5.977690 4.391885 3.769425 2.450899 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806147 24 C 5.537403 4.951561 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716281 1.403406 26 C 3.852337 6.212166 5.755862 10.343486 6.781644 27 C 4.873577 7.236567 6.587199 10.638895 7.431943 28 C 6.124172 8.520645 7.937114 11.989093 8.813136 29 C 6.565299 8.951100 8.559979 13.004776 9.582454 30 C 5.851572 8.152260 7.944985 12.773380 9.095205 31 C 4.507567 6.787438 6.584073 11.507727 7.753432 32 H 7.057044 8.507904 7.740643 10.170723 8.059776 33 H 5.518751 7.246708 7.083317 11.545639 8.085257 34 H 2.499448 4.261479 3.254187 7.163652 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409480 40 H 3.770204 4.055316 2.686400 4.591470 2.151778 41 H 4.905262 7.166947 6.337467 9.912351 7.000301 42 H 7.629593 10.017276 9.638269 14.034357 10.657041 43 H 6.491892 8.693154 8.630865 13.643545 9.852467 44 H 3.087396 4.704220 4.657575 9.628750 5.810784 45 H 2.635486 3.934289 3.485103 7.940274 4.364389 46 H 2.767035 4.827865 4.182987 8.539182 5.062360 47 H 2.709160 4.544880 4.408955 9.405563 5.572303 48 H 3.437284 5.731459 5.399260 10.211817 6.507890 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076065 9.126251 9.080034 7.953349 6.729249 27 C 8.786544 9.710288 9.469290 8.228959 7.124392 28 C 10.167529 11.096464 10.839081 9.581544 8.497248 29 C 10.895243 11.921837 11.793652 10.595611 9.433059 30 C 10.339415 11.460216 11.492283 10.391079 9.145834 31 C 8.975847 10.115790 10.201884 9.148840 7.875292 32 H 9.038090 9.613038 9.299412 8.348124 7.687455 33 H 9.095382 10.151501 10.316422 9.440587 8.298572 34 H 5.222338 6.105610 5.921183 4.764070 3.572304 35 H 6.809046 8.077984 8.404972 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146581 1.084731 2.158726 3.409065 3.873536 39 H 3.872940 3.409352 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142796 1.084555 41 H 8.376252 9.187212 8.812775 7.516660 6.511046 42 H 11.975129 12.993440 12.840453 11.623782 10.480670 43 H 11.045305 12.216956 12.334991 11.284165 10.008604 44 H 6.800204 7.975526 8.298644 7.513061 6.253809 45 H 5.387976 6.442661 6.650918 5.853922 4.671858 46 H 6.405688 7.389113 7.279692 6.133619 4.911921 47 H 6.747355 7.898614 8.070651 7.123016 5.823597 48 H 7.807943 8.906284 8.912279 7.802885 6.527036 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137275 5.033455 5.599915 6.218234 6.294835 33 H 3.331186 4.159320 4.558566 4.299039 3.487299 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064698 36 H 7.256386 8.307047 9.583873 9.977579 9.129079 37 H 8.385501 9.232232 10.594553 11.206645 10.528681 38 H 10.114413 10.744325 12.131002 12.924276 12.415009 39 H 8.172405 8.265985 9.571934 10.681423 10.616886 40 H 5.888068 6.165049 7.521649 8.513248 8.321518 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881512 4.162337 5.134610 5.198931 4.239023 45 H 3.452433 4.428802 5.662861 6.124075 5.460021 46 H 3.367959 3.681514 4.792437 5.532288 5.331658 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673780 3.133152 3.901838 4.280964 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780019 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317577 5.221534 0.000000 35 H 2.806974 7.024717 4.436373 3.509413 0.000000 36 H 7.768311 9.359238 8.087277 5.301962 5.188678 37 H 9.148134 9.514216 9.191480 5.773452 6.829423 38 H 11.056752 10.465500 10.980445 7.143300 8.951945 39 H 9.446258 8.324552 9.793596 5.017465 8.071791 40 H 7.105981 7.098492 7.729695 2.723032 5.608295 41 H 3.368773 4.893389 4.849410 3.167186 4.476708 42 H 3.388084 6.892959 5.063731 6.928185 6.006461 43 H 2.136554 7.015336 3.761918 6.552818 4.547227 44 H 2.960301 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700553 3.730985 2.411618 3.244073 46 H 4.338787 7.413631 6.377342 2.599428 3.061066 47 H 4.487574 8.574618 6.704551 3.878337 2.513375 48 H 3.170199 7.589858 5.745139 3.689991 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304134 0.000000 40 H 4.795802 4.300091 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244650 7.448318 5.499924 42 H 11.038928 12.289243 14.000288 11.671771 9.542822 43 H 9.615558 11.148972 13.137813 11.564771 9.231444 44 H 5.563135 6.821620 8.796152 8.043343 5.808973 45 H 4.830388 5.587913 7.306129 6.369206 4.284217 46 H 5.851981 6.835934 8.407986 6.369387 4.053443 47 H 5.453078 6.920829 8.816595 7.552863 5.192773 48 H 6.739346 8.086655 9.892516 8.071562 5.697269 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207603 4.699950 0.000000 45 H 4.469729 7.181296 6.132354 1.771868 0.000000 46 H 3.478382 6.493975 6.183935 4.677959 4.361587 47 H 4.837102 6.901371 6.074939 4.793386 4.918253 48 H 3.442180 5.181586 4.690901 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420619 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849697424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000003 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 109. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1104 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3042. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2391 2220. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000621 -0.000000398 0.000001513 2 9 -0.000001390 0.000000097 0.000001309 3 9 -0.000002752 0.000000764 -0.000000894 4 8 -0.000000473 0.000000163 -0.000000450 5 7 -0.000000418 0.000000135 -0.000000086 6 7 -0.000000237 0.000000149 -0.000000718 7 7 -0.000001037 0.000000251 -0.000000421 8 7 0.000000634 -0.000000183 0.000000306 9 7 0.000003527 -0.000000440 -0.000002105 10 6 -0.000000583 0.000000274 -0.000000878 11 6 -0.000000980 0.000000232 0.000000034 12 6 -0.000000255 0.000000033 0.000000346 13 6 -0.000000665 0.000000097 0.000000221 14 6 -0.000000442 0.000000020 0.000000735 15 6 -0.000000854 0.000000091 0.000000604 16 6 0.000000228 -0.000000173 0.000000775 17 6 0.000001418 -0.000000469 0.000001089 18 6 0.000001269 -0.000000388 0.000000419 19 6 0.000003516 -0.000000720 -0.000001271 20 6 0.000001738 -0.000000372 -0.000000125 21 6 0.000002376 -0.000000505 -0.000000090 22 6 0.000002668 -0.000000486 -0.000000393 23 6 0.000002601 -0.000000363 -0.000001223 24 6 0.000002074 -0.000000222 -0.000001507 25 6 0.000001452 -0.000000162 -0.000000794 26 6 -0.000001370 0.000000294 0.000000230 27 6 -0.000001743 0.000000452 -0.000000362 28 6 -0.000002382 0.000000595 -0.000000361 29 6 -0.000002729 0.000000592 0.000000195 30 6 -0.000002378 0.000000422 0.000000753 31 6 -0.000001715 0.000000249 0.000000743 32 1 -0.000000553 0.000000348 -0.000001390 33 1 -0.000001090 0.000000158 0.000000607 34 1 -0.000000030 0.000000090 -0.000000424 35 1 -0.000000673 -0.000000037 0.000001222 36 1 0.000001824 -0.000000619 0.000001326 37 1 0.000002611 -0.000000681 0.000000524 38 1 0.000003416 -0.000000732 -0.000000298 39 1 0.000001934 -0.000000177 -0.000001760 40 1 0.000001054 -0.000000110 -0.000000842 41 1 -0.000001493 0.000000456 -0.000000788 42 1 -0.000003252 0.000000708 0.000000175 43 1 -0.000002612 0.000000399 0.000001198 44 1 -0.000000340 -0.000000064 0.000000864 45 1 0.000000259 -0.000000109 0.000000226 46 1 -0.000000683 0.000000132 0.000000135 47 1 -0.000000721 0.000000005 0.000000995 48 1 -0.000001369 0.000000207 0.000000636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003527 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000482 RMS 0.000000042 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 98 Trust test= 0.00D+00 RLast= 9.54D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 ITU= 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00226 0.00315 0.00590 0.00637 Eigenvalues --- 0.00728 0.00811 0.00983 0.01280 0.01533 Eigenvalues --- 0.01731 0.01833 0.01875 0.01962 0.02000 Eigenvalues --- 0.02046 0.02120 0.02130 0.02159 0.02171 Eigenvalues --- 0.02195 0.02207 0.02210 0.02217 0.02230 Eigenvalues --- 0.02240 0.02245 0.02261 0.02329 0.02413 Eigenvalues --- 0.02573 0.02877 0.03839 0.04363 0.04574 Eigenvalues --- 0.04996 0.05262 0.05343 0.05503 0.05588 Eigenvalues --- 0.05684 0.05805 0.06344 0.06728 0.06973 Eigenvalues --- 0.07791 0.08276 0.08578 0.09121 0.12207 Eigenvalues --- 0.12818 0.14864 0.14997 0.15418 0.15714 Eigenvalues --- 0.15905 0.15952 0.15997 0.16006 0.16010 Eigenvalues --- 0.16020 0.16052 0.16187 0.16400 0.17941 Eigenvalues --- 0.18994 0.19289 0.20093 0.20413 0.21307 Eigenvalues --- 0.21921 0.22158 0.22722 0.23110 0.23186 Eigenvalues --- 0.23626 0.23937 0.24726 0.24888 0.25014 Eigenvalues --- 0.25178 0.25308 0.25854 0.26528 0.26904 Eigenvalues --- 0.28734 0.29261 0.30314 0.30905 0.30980 Eigenvalues --- 0.33030 0.33261 0.33595 0.34378 0.34475 Eigenvalues --- 0.34484 0.34585 0.34796 0.35236 0.35365 Eigenvalues --- 0.35394 0.35409 0.35501 0.35513 0.35559 Eigenvalues --- 0.35947 0.36003 0.36044 0.36501 0.36829 Eigenvalues --- 0.37898 0.39055 0.39439 0.41599 0.42218 Eigenvalues --- 0.42546 0.42966 0.43844 0.45210 0.45638 Eigenvalues --- 0.45876 0.46659 0.47019 0.47182 0.48066 Eigenvalues --- 0.48807 0.49215 0.49326 0.49995 0.50385 Eigenvalues --- 0.51634 0.51917 0.53018 0.54615 0.57107 Eigenvalues --- 0.62273 0.62758 1.27378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.09962849D-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= 1.63194857D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000363 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 3.29416 0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76613 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.653321D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119136 6.732517 2 9 0 -1.803776 10.940492 2.996050 3 9 0 2.389830 9.349993 -0.061224 4 8 0 1.184741 8.320883 4.460773 5 7 0 1.092981 11.284483 4.951490 6 7 0 2.380358 11.051874 5.318097 7 7 0 2.220253 12.969412 4.100026 8 7 0 -0.463667 7.306941 6.529714 9 7 0 3.539813 3.964052 12.103399 10 6 0 3.003850 12.093689 4.783395 11 6 0 1.024067 12.419380 4.223703 12 6 0 0.045828 10.324108 5.215890 13 6 0 0.056651 9.131727 4.223250 14 6 0 -1.257236 8.303654 4.407637 15 6 0 -1.270196 7.079252 3.493595 16 6 0 -1.411893 7.883538 5.839437 17 6 0 -2.157584 7.392679 8.099641 18 6 0 -0.862688 7.023907 7.818929 19 6 0 2.790181 4.486668 11.374263 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238645 6.219872 10.101287 22 6 0 0.645796 5.601358 10.966848 23 6 0 1.875803 5.122806 10.486940 24 6 0 2.198799 5.276645 9.130309 25 6 0 1.304632 5.896009 8.273029 26 6 0 0.169395 9.633573 2.793554 27 6 0 1.243579 9.251477 1.988598 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147271 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509900 2.234350 32 1 0 4.070347 12.227333 4.902240 33 1 0 0.090708 12.798653 3.829351 34 1 0 1.032280 7.882797 5.316704 35 1 0 -2.099171 8.953715 4.149173 36 1 0 -2.714832 7.264417 9.016371 37 1 0 -1.179100 6.595643 10.492200 38 1 0 0.396907 5.487936 12.016530 39 1 0 3.148574 4.907459 8.758163 40 1 0 1.552449 6.009483 7.223281 41 1 0 1.997059 8.581106 2.381976 42 1 0 0.521071 10.960453 -0.869284 43 1 0 -1.421843 11.678351 0.572183 44 1 0 -0.907443 10.855148 5.170798 45 1 0 0.181777 9.945581 6.231837 46 1 0 -0.407544 6.442086 3.701685 47 1 0 -2.179268 6.492772 3.644795 48 1 0 -1.228696 7.381412 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806425 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791635 0.000000 5 N 5.390532 3.511876 5.527329 3.005353 0.000000 6 N 6.195252 4.786574 5.642126 3.102067 1.358620 7 N 7.521484 4.639837 5.517694 4.776112 2.198799 8 N 2.566950 5.242649 7.467059 2.832992 4.553547 9 N 9.351854 12.655768 13.353235 9.107034 10.522619 10 C 7.371357 5.257160 5.601359 4.200870 2.081944 11 C 6.333115 3.419201 5.444910 4.108490 1.349967 12 C 3.972754 2.954429 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767843 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972287 4.316165 17 C 1.712778 6.225656 9.545143 5.027331 5.968515 18 C 2.547732 6.283744 8.836648 4.141415 5.495394 19 C 8.185857 11.530427 12.433124 8.066907 9.504883 20 C 3.980545 7.573196 9.575704 4.831141 6.284405 21 C 4.689027 8.672847 10.953683 6.185117 7.344653 22 C 6.064040 9.901534 11.777618 7.072149 8.287486 23 C 6.766773 10.173407 11.375284 6.857109 8.319873 24 C 6.303004 9.258990 10.055492 5.665709 7.401316 25 C 4.991267 7.934451 9.086662 4.519699 6.333488 26 C 5.212538 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642180 3.596459 28 C 7.550395 4.080994 1.347045 4.027776 4.537796 29 C 7.772227 3.622122 2.354022 4.941209 4.900573 30 C 6.839016 2.350311 3.611551 4.792170 4.388055 31 C 5.521169 1.361283 4.067239 3.678920 3.379331 32 H 8.287189 6.308315 5.978227 4.876676 3.123476 33 H 6.261991 2.781406 5.684698 4.652529 2.134586 34 H 4.176942 4.772646 5.737396 0.973540 3.421774 35 H 2.827727 2.316082 6.167301 3.358816 4.033117 36 H 2.444855 7.112511 10.621202 6.089027 6.869035 37 H 4.402769 8.686783 11.475995 6.703902 7.605725 38 H 6.756448 10.767657 12.835862 8.107757 9.165112 39 H 7.133432 9.701815 9.904210 5.828865 7.706015 40 H 4.942602 7.310853 8.057557 3.620667 5.761751 41 H 6.559473 4.515544 2.591270 2.246993 3.837708 42 H 8.803282 4.510668 2.595920 5.984756 5.857771 43 H 7.264574 2.562312 4.511242 5.760903 5.065353 44 H 3.722414 2.353768 6.364868 3.362122 2.057698 45 H 3.608893 3.924613 6.695733 2.604274 2.064520 46 H 4.261737 4.762672 5.517309 2.577103 5.221340 47 H 3.561548 4.510442 6.540256 3.914635 5.947736 48 H 4.657979 3.647268 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856029 6.720892 0.000000 9 N 9.880379 12.119890 7.633396 0.000000 10 C 1.326660 1.359378 6.163300 10.952659 0.000000 11 C 2.215242 1.322381 5.802419 11.828405 2.082995 12 C 2.447473 3.601515 3.330018 10.004801 3.473955 13 C 3.207065 4.407287 2.986696 10.046593 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149659 10.342601 6.713839 16 C 4.969036 6.487230 1.306935 8.894886 6.191881 17 C 6.459072 8.140168 2.311142 7.761824 7.728997 18 C 5.744217 7.660535 1.378913 6.863048 7.061677 19 C 8.941311 11.189115 6.481600 1.169066 10.067372 20 C 6.237567 8.344114 2.458080 5.399326 7.546446 21 C 7.286036 9.360427 3.740119 4.834659 8.561278 22 C 8.038981 10.194135 4.881402 3.513952 9.270700 23 C 7.881964 10.123267 5.089519 2.593180 9.077231 24 C 6.922369 9.191456 4.239566 3.515749 8.125015 25 C 6.039185 8.263495 2.856004 4.837379 7.312738 26 C 3.643249 4.128040 4.446670 11.409488 4.248033 27 C 3.952121 4.385779 5.226628 11.642112 4.357478 28 C 4.918930 4.777873 6.574988 12.974510 5.004462 29 C 5.552613 4.951068 7.235638 14.029522 5.518923 30 C 5.332189 4.711066 6.699509 13.846435 5.424425 31 C 4.435203 4.291561 5.366327 12.599317 4.814532 32 H 2.100168 2.148738 6.885944 10.973604 1.081388 33 H 3.241929 2.153459 6.144770 12.585960 3.145405 34 H 3.443888 5.363323 2.010190 8.228215 4.680077 35 H 5.082798 5.897937 3.324712 10.952835 6.025156 36 H 7.347314 9.004026 3.354551 7.716394 8.599028 37 H 7.700590 9.645746 4.088898 5.638207 8.961922 38 H 8.930873 11.043917 5.844187 3.493941 10.136586 39 H 7.083646 9.357089 4.875632 3.497669 8.213503 40 H 5.453519 7.657760 2.495828 5.652341 6.713954 41 H 3.856478 4.717917 4.988226 10.872137 4.372492 42 H 6.461346 5.622915 8.310417 15.045031 6.277037 43 H 6.113338 5.232339 7.451141 14.734225 6.123199 44 H 3.296974 3.924175 3.825358 10.739006 4.120956 45 H 2.625369 4.224163 2.732719 9.029415 3.830986 46 H 5.624529 7.047692 2.957848 9.607865 6.689419 47 H 6.661497 7.842824 3.453826 10.519045 7.715660 48 H 5.895608 6.772261 4.157422 11.301403 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427032 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396143 2.910351 2.515285 1.500156 2.483934 17 C 7.100248 4.665224 4.790985 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824859 8.918113 8.954650 8.915428 9.236509 20 C 7.604730 5.292657 5.291704 4.925257 5.461590 21 C 8.635643 6.386923 6.566385 6.147953 6.742717 22 C 9.596797 7.465779 7.634574 7.344875 7.855235 23 C 9.653682 7.627996 7.656015 7.542655 7.914030 24 C 8.744909 6.740537 6.597703 6.588671 6.859728 25 C 7.683106 5.526187 5.331795 5.225053 5.556329 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883231 3.605629 2.533142 3.606132 3.647279 28 C 4.445681 4.741535 3.805401 4.755037 4.661643 29 C 4.505432 5.089122 4.347359 5.119209 5.140531 30 C 3.956286 4.385211 3.843009 4.429215 4.714279 31 C 3.284800 3.094347 2.554124 3.136399 3.689766 32 H 3.126838 4.462891 5.114055 6.634985 7.550393 33 H 1.081907 2.836878 3.688179 4.728253 5.888662 34 H 4.666401 2.635005 1.925440 2.499081 3.044800 35 H 4.665941 2.759870 2.164427 1.094640 2.151881 36 H 7.970111 5.605944 5.843113 4.944191 5.711595 37 H 8.835378 6.575815 6.874485 6.320231 7.015886 38 H 10.448272 8.352276 8.609773 8.280079 8.829040 39 H 9.027946 7.177383 6.926028 7.062038 7.208183 40 H 7.096720 4.991544 4.581049 4.591884 4.798155 41 H 4.367037 3.856997 2.731054 3.843269 3.763803 42 H 5.321653 6.136785 5.430822 6.169834 6.107951 43 H 4.457039 5.054903 4.690579 5.111397 5.450628 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845063 4.221616 46 H 6.168472 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424115 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873576 7.236566 6.587198 10.638895 7.431943 28 C 6.124172 8.520644 7.937114 11.989093 8.813135 29 C 6.565299 8.951099 8.559978 13.004777 9.582453 30 C 5.851572 8.152260 7.944985 12.773382 9.095205 31 C 4.507567 6.787437 6.584073 11.507730 7.753433 32 H 7.057043 8.507902 7.740643 10.170733 8.059779 33 H 5.518751 7.246706 7.083318 11.545647 8.085260 34 H 2.499447 4.261478 3.254186 7.163654 3.862317 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643883 2.672602 3.409497 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337466 9.912351 7.000300 42 H 7.629593 10.017276 9.638269 14.034358 10.657041 43 H 6.491892 8.693154 8.630865 13.643548 9.852467 44 H 3.087396 4.704218 4.657575 9.628756 5.810786 45 H 2.635486 3.934287 3.485104 7.940280 4.364392 46 H 2.767035 4.827865 4.182985 8.539178 5.062357 47 H 2.709160 4.544882 4.408954 9.405560 5.572301 48 H 3.437284 5.731460 5.399260 10.211814 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080035 7.953349 6.729249 27 C 8.786543 9.710288 9.469289 8.228959 7.124392 28 C 10.167528 11.096463 10.839080 9.581543 8.497247 29 C 10.895242 11.921836 11.793652 10.595611 9.433059 30 C 10.339415 11.460216 11.492284 10.391080 9.145835 31 C 8.975847 10.115791 10.201885 9.148841 7.875293 32 H 9.038091 9.613042 9.299420 8.348134 7.687462 33 H 9.095384 10.151505 10.316428 9.440594 8.298577 34 H 5.222337 6.105610 5.921184 4.764071 3.572305 35 H 6.809047 8.077985 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187211 8.812774 7.516659 6.511045 42 H 11.975129 12.993440 12.840453 11.623781 10.480670 43 H 11.045305 12.216957 12.334992 11.284166 10.008605 44 H 6.800205 7.975529 8.298648 7.513066 6.253812 45 H 5.387978 6.442664 6.650923 5.853929 4.671863 46 H 6.405686 7.389110 7.279688 6.133614 4.911917 47 H 6.747354 7.898612 8.070648 7.123011 5.823593 48 H 7.807942 8.906282 8.912276 7.802881 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137274 5.033453 5.599912 6.218231 6.294833 33 H 3.331186 4.159319 4.558565 4.299038 3.487299 34 H 3.189996 3.604749 4.990864 5.874474 5.631876 35 H 2.728791 3.991331 4.940055 5.001688 4.064698 36 H 7.256385 8.307046 9.583872 9.977579 9.129078 37 H 8.385500 9.232230 10.594552 11.206644 10.528681 38 H 10.114413 10.744324 12.131001 12.924275 12.415010 39 H 8.172407 8.265985 9.571934 10.681424 10.616888 40 H 5.888069 6.165049 7.521649 8.513248 8.321519 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134610 5.198931 4.239023 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367959 3.681515 4.792438 5.532288 5.331658 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673779 3.133153 3.901839 4.280965 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780018 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317577 5.221534 0.000000 35 H 2.806974 7.024717 4.436373 3.509413 0.000000 36 H 7.768310 9.359235 8.087274 5.301960 5.188678 37 H 9.148134 9.514215 9.191480 5.773451 6.829424 38 H 11.056753 10.465503 10.980448 7.143300 8.951946 39 H 9.446260 8.324564 9.793604 5.017467 8.071791 40 H 7.105982 7.098500 7.729701 2.723035 5.608295 41 H 3.368773 4.893386 4.849409 3.167185 4.476709 42 H 3.388084 6.892955 5.063730 6.928185 6.006461 43 H 2.136554 7.015335 3.761918 6.552818 4.547227 44 H 2.960301 5.170436 2.563786 3.552279 2.465640 45 H 4.145731 4.700553 3.730986 2.411618 3.244073 46 H 4.338787 7.413631 6.377342 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878336 2.513375 48 H 3.170199 7.589857 5.745139 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933409 10.244648 7.448318 5.499924 42 H 11.038928 12.289242 14.000288 11.671771 9.542822 43 H 9.615557 11.148972 13.137814 11.564772 9.231445 44 H 5.563132 6.821620 8.796155 8.043349 5.808978 45 H 4.830385 5.587913 7.306131 6.369214 4.284223 46 H 5.851981 6.835932 8.407983 6.369382 4.053437 47 H 5.453081 6.920829 8.816593 7.552857 5.192768 48 H 6.739347 8.086655 9.892514 8.071557 5.697264 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624383 6.207603 4.699950 0.000000 45 H 4.469728 7.181295 6.132354 1.771868 0.000000 46 H 3.478383 6.493976 6.183935 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793386 4.918253 48 H 3.442180 5.181586 4.690901 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420620 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850139801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000003 0.000001 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2262 257. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1275 225. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 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 0.000000677 -0.000000376 0.000001508 2 9 -0.000001389 0.000000120 0.000001303 3 9 -0.000002739 0.000000768 -0.000000903 4 8 -0.000000467 0.000000179 -0.000000402 5 7 -0.000000483 0.000000185 -0.000000094 6 7 -0.000000210 0.000000174 -0.000000684 7 7 -0.000001094 0.000000326 -0.000000451 8 7 0.000000600 -0.000000197 0.000000254 9 7 0.000003619 -0.000000529 -0.000001988 10 6 -0.000000595 0.000000216 -0.000000871 11 6 -0.000000846 0.000000206 0.000000110 12 6 -0.000000307 -0.000000045 0.000000331 13 6 -0.000000606 0.000000102 0.000000163 14 6 -0.000000537 -0.000000030 0.000000756 15 6 -0.000000826 0.000000089 0.000000632 16 6 0.000000188 -0.000000141 0.000000734 17 6 0.000001350 -0.000000500 0.000001061 18 6 0.000001281 -0.000000354 0.000000485 19 6 0.000002969 -0.000000292 -0.000001863 20 6 0.000001770 -0.000000386 -0.000000093 21 6 0.000002469 -0.000000572 0.000000030 22 6 0.000002960 -0.000000608 -0.000000500 23 6 0.000002751 -0.000000472 -0.000001050 24 6 0.000002008 -0.000000269 -0.000001184 25 6 0.000001578 -0.000000261 -0.000000705 26 6 -0.000001366 0.000000263 0.000000174 27 6 -0.000001742 0.000000459 -0.000000363 28 6 -0.000002411 0.000000596 -0.000000340 29 6 -0.000002727 0.000000575 0.000000189 30 6 -0.000002384 0.000000427 0.000000734 31 6 -0.000001694 0.000000271 0.000000760 32 1 -0.000000550 0.000000353 -0.000001415 33 1 -0.000001101 0.000000142 0.000000587 34 1 -0.000000010 0.000000063 -0.000000406 35 1 -0.000000663 -0.000000052 0.000001229 36 1 0.000001820 -0.000000628 0.000001339 37 1 0.000002584 -0.000000669 0.000000526 38 1 0.000003410 -0.000000708 -0.000000390 39 1 0.000001854 -0.000000131 -0.000001751 40 1 0.000001053 -0.000000099 -0.000000867 41 1 -0.000001503 0.000000480 -0.000000813 42 1 -0.000003255 0.000000711 0.000000178 43 1 -0.000002613 0.000000404 0.000001193 44 1 -0.000000297 -0.000000067 0.000000852 45 1 0.000000272 -0.000000085 0.000000249 46 1 -0.000000700 0.000000143 0.000000128 47 1 -0.000000722 0.000000008 0.000000995 48 1 -0.000001375 0.000000213 0.000000630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003619 RMS 0.000001155 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 0.000000025 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 99 Trust test= 0.00D+00 RLast= 8.46D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 ITU= 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00226 0.00313 0.00590 0.00636 Eigenvalues --- 0.00727 0.00809 0.00982 0.01284 0.01532 Eigenvalues --- 0.01730 0.01834 0.01874 0.01962 0.02000 Eigenvalues --- 0.02046 0.02120 0.02130 0.02160 0.02171 Eigenvalues --- 0.02195 0.02207 0.02210 0.02217 0.02230 Eigenvalues --- 0.02240 0.02245 0.02261 0.02331 0.02413 Eigenvalues --- 0.02578 0.02877 0.03837 0.04362 0.04571 Eigenvalues --- 0.04995 0.05261 0.05341 0.05502 0.05588 Eigenvalues --- 0.05684 0.05805 0.06336 0.06735 0.06963 Eigenvalues --- 0.07801 0.08263 0.08579 0.09119 0.12212 Eigenvalues --- 0.12808 0.14866 0.14987 0.15419 0.15711 Eigenvalues --- 0.15904 0.15951 0.15997 0.16006 0.16010 Eigenvalues --- 0.16020 0.16052 0.16192 0.16400 0.17952 Eigenvalues --- 0.19003 0.19267 0.20084 0.20408 0.21313 Eigenvalues --- 0.21929 0.22158 0.22710 0.23103 0.23182 Eigenvalues --- 0.23627 0.23937 0.24728 0.24886 0.25013 Eigenvalues --- 0.25184 0.25302 0.25851 0.26533 0.26908 Eigenvalues --- 0.28717 0.29236 0.30309 0.30913 0.30986 Eigenvalues --- 0.33020 0.33267 0.33606 0.34378 0.34476 Eigenvalues --- 0.34486 0.34584 0.34793 0.35244 0.35364 Eigenvalues --- 0.35396 0.35411 0.35501 0.35513 0.35556 Eigenvalues --- 0.35952 0.36002 0.36050 0.36510 0.36836 Eigenvalues --- 0.37899 0.39034 0.39446 0.41633 0.42216 Eigenvalues --- 0.42535 0.42951 0.43855 0.45211 0.45641 Eigenvalues --- 0.45921 0.46659 0.47016 0.47185 0.48070 Eigenvalues --- 0.48796 0.49223 0.49337 0.49940 0.50367 Eigenvalues --- 0.51635 0.51894 0.53018 0.54587 0.57126 Eigenvalues --- 0.62264 0.62758 1.27376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-4.15536688D-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= 1.63218251D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000194 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 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0.00000 0.00000 -1.02049 D48 0.01566 0.00000 0.00000 0.00000 0.00000 0.01566 D49 -3.09956 0.00000 0.00000 0.00000 0.00000 -3.09956 D50 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 D51 -1.01524 0.00000 0.00000 0.00000 0.00000 -1.01524 D52 -2.07864 -0.00000 0.00000 0.00000 0.00000 -2.07864 D53 1.08932 -0.00000 0.00000 0.00000 0.00000 1.08932 D54 1.02079 0.00000 0.00000 -0.00000 -0.00000 1.02079 D55 3.11785 0.00000 0.00000 -0.00000 -0.00000 3.11785 D56 -1.07039 0.00000 0.00000 -0.00000 -0.00000 -1.07039 D57 -1.11987 -0.00000 0.00000 -0.00000 -0.00000 -1.11987 D58 0.97719 -0.00000 0.00000 -0.00000 -0.00000 0.97719 D59 3.07214 -0.00000 0.00000 -0.00000 -0.00000 3.07214 D60 3.09148 0.00000 0.00000 -0.00000 -0.00000 3.09148 D61 -1.09465 0.00000 0.00000 -0.00000 -0.00000 -1.09465 D62 1.00030 0.00000 0.00000 -0.00000 -0.00000 1.00030 D63 2.27947 0.00000 0.00000 0.00000 0.00000 2.27947 D64 -0.86686 0.00000 0.00000 0.00000 0.00000 -0.86686 D65 -1.85464 0.00000 0.00000 0.00000 0.00000 -1.85464 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-0.00000 0.01381 D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 -0.00000 -0.00000 -3.13694 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 0.000002 0.000004 YES Predicted change in Energy=-3.254307D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119135 6.732516 2 9 0 -1.803774 10.940494 2.996053 3 9 0 2.389827 9.349992 -0.061227 4 8 0 1.184741 8.320881 4.460772 5 7 0 1.092983 11.284482 4.951490 6 7 0 2.380360 11.051872 5.318096 7 7 0 2.220253 12.969412 4.100028 8 7 0 -0.463668 7.306940 6.529713 9 7 0 3.539813 3.964056 12.103402 10 6 0 3.003852 12.093688 4.783395 11 6 0 1.024068 12.419379 4.223706 12 6 0 0.045830 10.324106 5.215891 13 6 0 0.056652 9.131726 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270197 7.079252 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157585 7.392677 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790181 4.486671 11.374265 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219872 10.101287 22 6 0 0.645795 5.601359 10.966849 23 6 0 1.875803 5.122808 10.486941 24 6 0 2.198799 5.276647 9.130310 25 6 0 1.304632 5.896010 8.273030 26 6 0 0.169395 9.633573 2.793553 27 6 0 1.243578 9.251477 1.988597 28 6 0 1.342939 9.736414 0.693250 29 6 0 0.407535 10.602376 0.147271 30 6 0 -0.664471 10.996175 0.941096 31 6 0 -0.760946 10.509901 2.234351 32 1 0 4.070349 12.227332 4.902238 33 1 0 0.090708 12.798653 3.829355 34 1 0 1.032281 7.882795 5.316702 35 1 0 -2.099170 8.953715 4.149172 36 1 0 -2.714833 7.264415 9.016369 37 1 0 -1.179102 6.595642 10.492200 38 1 0 0.396906 5.487937 12.016530 39 1 0 3.148575 4.907462 8.758165 40 1 0 1.552450 6.009484 7.223282 41 1 0 1.997058 8.581105 2.381973 42 1 0 0.521069 10.960455 -0.869284 43 1 0 -1.421843 11.678354 0.572186 44 1 0 -0.907441 10.855146 5.170800 45 1 0 0.181780 9.945578 6.231837 46 1 0 -0.407544 6.442086 3.701684 47 1 0 -2.179269 6.492772 3.644794 48 1 0 -1.228697 7.381412 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806425 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235446 4.791636 0.000000 5 N 5.390533 3.511875 5.527331 3.005354 0.000000 6 N 6.195253 4.786572 5.642127 3.102067 1.358620 7 N 7.521483 4.639834 5.517698 4.776113 2.198799 8 N 2.566950 5.242648 7.467060 2.832992 4.553547 9 N 9.351854 12.655766 13.353238 9.107034 10.522616 10 C 7.371358 5.257158 5.601361 4.200871 2.081944 11 C 6.333114 3.419199 5.444913 4.108491 1.349967 12 C 3.972755 2.954429 5.855868 2.424920 1.445254 13 C 4.000770 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040428 5.862305 2.442615 3.834663 15 C 3.767843 3.929561 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972288 4.316164 17 C 1.712778 6.225656 9.545144 5.027332 5.968515 18 C 2.547732 6.283743 8.836649 4.141416 5.495394 19 C 8.185856 11.530425 12.433127 8.066907 9.504880 20 C 3.980545 7.573195 9.575705 4.831142 6.284404 21 C 4.689027 8.672846 10.953684 6.185118 7.344652 22 C 6.064040 9.901532 11.777621 7.072149 8.287484 23 C 6.766773 10.173405 11.375287 6.857109 8.319870 24 C 6.303004 9.258989 10.055495 5.665709 7.401314 25 C 4.991267 7.934450 9.086664 4.519699 6.333487 26 C 5.212538 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027777 4.537798 29 C 7.772227 3.622122 2.354021 4.941210 4.900574 30 C 6.839015 2.350311 3.611551 4.792171 4.388055 31 C 5.521169 1.361283 4.067239 3.678920 3.379330 32 H 8.287191 6.308313 5.978229 4.876677 3.123476 33 H 6.261989 2.781404 5.684702 4.652530 2.134586 34 H 4.176944 4.772646 5.737396 0.973540 3.421774 35 H 2.827727 2.316082 6.167300 3.358816 4.033117 36 H 2.444855 7.112510 10.621202 6.089029 6.869035 37 H 4.402769 8.686782 11.475997 6.703904 7.605724 38 H 6.756448 10.767655 12.835864 8.107758 9.165110 39 H 7.133432 9.701813 9.904213 5.828864 7.706012 40 H 4.942602 7.310853 8.057559 3.620667 5.761749 41 H 6.559474 4.515544 2.591270 2.246994 3.837710 42 H 8.803281 4.510667 2.595920 5.984756 5.857772 43 H 7.264573 2.562312 4.511242 5.760903 5.065352 44 H 3.722413 2.353767 6.364869 3.362122 2.057698 45 H 3.608894 3.924612 6.695733 2.604274 2.064520 46 H 4.261737 4.762673 5.517309 2.577103 5.221341 47 H 3.561547 4.510443 6.540255 3.914635 5.947737 48 H 4.657979 3.647270 4.821307 3.282499 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856030 6.720892 0.000000 9 N 9.880377 12.119887 7.633396 0.000000 10 C 1.326660 1.359378 6.163301 10.952657 0.000000 11 C 2.215242 1.322381 5.802419 11.828401 2.082995 12 C 2.447473 3.601515 3.330016 10.004797 3.473956 13 C 3.207065 4.407287 2.986696 10.046593 4.215800 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695357 6.873499 3.149659 10.342603 6.713840 16 C 4.969037 6.487230 1.306935 8.894886 6.191882 17 C 6.459074 8.140168 2.311142 7.761823 7.728998 18 C 5.744218 7.660535 1.378913 6.863047 7.061678 19 C 8.941308 11.189112 6.481599 1.169066 10.067370 20 C 6.237568 8.344113 2.458080 5.399325 7.546446 21 C 7.286037 9.360427 3.740119 4.834658 8.561278 22 C 8.038981 10.194133 4.881402 3.513951 9.270700 23 C 7.881963 10.123265 5.089519 2.593180 9.077230 24 C 6.922367 9.191454 4.239566 3.515748 8.125013 25 C 6.039184 8.263494 2.856004 4.837378 7.312737 26 C 3.643248 4.128040 4.446671 11.409488 4.248033 27 C 3.952122 4.385781 5.226629 11.642113 4.357479 28 C 4.918931 4.777875 6.574989 12.974511 5.004464 29 C 5.552613 4.951069 7.235638 14.029523 5.518923 30 C 5.332188 4.711066 6.699509 13.846435 5.424425 31 C 4.435202 4.291560 5.366327 12.599316 4.814530 32 H 2.100168 2.148738 6.885945 10.973603 1.081388 33 H 3.241929 2.153459 6.144768 12.585956 3.145405 34 H 3.443889 5.363324 2.010191 8.228215 4.680078 35 H 5.082799 5.897937 3.324712 10.952835 6.025156 36 H 7.347316 9.004026 3.354551 7.716394 8.599030 37 H 7.700591 9.645746 4.088898 5.638206 8.961923 38 H 8.930873 11.043916 5.844187 3.493941 10.136586 39 H 7.083644 9.357086 4.875632 3.497669 8.213501 40 H 5.453517 7.657759 2.495828 5.652341 6.713953 41 H 3.856479 4.717920 4.988227 10.872139 4.372494 42 H 6.461346 5.622917 8.310417 15.045032 6.277038 43 H 6.113337 5.232338 7.451141 14.734224 6.123198 44 H 3.296974 3.924174 3.825356 10.739002 4.120956 45 H 2.625370 4.224163 2.732717 9.029411 3.830986 46 H 5.624530 7.047693 2.957849 9.607867 6.689419 47 H 6.661498 7.842825 3.453826 10.519046 7.715660 48 H 5.895609 6.772262 4.157422 11.301404 6.752255 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709286 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100247 4.665225 4.790985 3.907863 4.701208 18 C 6.752526 4.300294 4.268137 3.664742 4.344841 19 C 10.824856 8.918110 8.954649 8.915427 9.236510 20 C 7.604729 5.292656 5.291704 4.925258 5.461591 21 C 8.635641 6.386921 6.566386 6.147953 6.742718 22 C 9.596795 7.465776 7.634573 7.344875 7.855236 23 C 9.653679 7.627993 7.656015 7.542655 7.914031 24 C 8.744906 6.740534 6.597702 6.588671 6.859729 25 C 7.683104 5.526185 5.331795 5.225053 5.556331 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883234 3.605629 2.533142 3.606132 3.647278 28 C 4.445683 4.741535 3.805401 4.755037 4.661643 29 C 4.505434 5.089123 4.347359 5.119209 5.140531 30 C 3.956286 4.385211 3.843009 4.429215 4.714280 31 C 3.284800 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688179 4.728253 5.888662 34 H 4.666402 2.635005 1.925440 2.499081 3.044800 35 H 4.665941 2.759871 2.164427 1.094640 2.151881 36 H 7.970111 5.605944 5.843114 4.944191 5.711595 37 H 8.835377 6.575815 6.874485 6.320231 7.015887 38 H 10.448269 8.352274 8.609773 8.280079 8.829041 39 H 9.027943 7.177379 6.926027 7.062038 7.208185 40 H 7.096718 4.991542 4.581048 4.591885 4.798157 41 H 4.367040 3.856998 2.731054 3.843269 3.763803 42 H 5.321655 6.136786 5.430822 6.169834 6.107951 43 H 4.457039 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269872 1.424114 2.806147 24 C 5.537403 4.951561 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212166 5.755862 10.343487 6.781645 27 C 4.873577 7.236566 6.587199 10.638897 7.431944 28 C 6.124172 8.520644 7.937114 11.989095 8.813137 29 C 6.565299 8.951099 8.559979 13.004777 9.582454 30 C 5.851572 8.152259 7.944985 12.773381 9.095205 31 C 4.507567 6.787436 6.584073 11.507729 7.753432 32 H 7.057044 8.507904 7.740645 10.170732 8.059780 33 H 5.518750 7.246704 7.083316 11.545643 8.085257 34 H 2.499448 4.261479 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409480 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912353 7.000302 42 H 7.629593 10.017276 9.638269 14.034359 10.657042 43 H 6.491892 8.693153 8.630864 13.643546 9.852467 44 H 3.087395 4.704217 4.657573 9.628752 5.810783 45 H 2.635486 3.934287 3.485103 7.940276 4.364390 46 H 2.767035 4.827865 4.182986 8.539179 5.062359 47 H 2.709160 4.544882 4.408955 9.405561 5.572302 48 H 3.437284 5.731459 5.399260 10.211815 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076065 9.126251 9.080035 7.953350 6.729250 27 C 8.786544 9.710289 9.469291 8.228960 7.124394 28 C 10.167529 11.096465 10.839082 9.581545 8.497249 29 C 10.895243 11.921837 11.793653 10.595612 9.433060 30 C 10.339415 11.460216 11.492284 10.391080 9.145835 31 C 8.975847 10.115790 10.201885 9.148841 7.875293 32 H 9.038093 9.613043 9.299419 8.348133 7.687462 33 H 9.095382 10.151502 10.316424 9.440591 8.298575 34 H 5.222338 6.105610 5.921184 4.764071 3.572305 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146581 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142796 1.084555 41 H 8.376252 9.187213 8.812776 7.516661 6.511047 42 H 11.975129 12.993441 12.840454 11.623783 10.480671 43 H 11.045305 12.216956 12.334992 11.284166 10.008605 44 H 6.800203 7.975525 8.298645 7.513062 6.253809 45 H 5.387976 6.442661 6.650920 5.853925 4.671859 46 H 6.405687 7.389111 7.279689 6.133616 4.911919 47 H 6.747354 7.898613 8.070649 7.123013 5.823594 48 H 7.807943 8.906283 8.912277 7.802883 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137274 5.033454 5.599913 6.218231 6.294832 33 H 3.331187 4.159322 4.558568 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001687 4.064697 36 H 7.256385 8.307047 9.583873 9.977578 9.129078 37 H 8.385501 9.232231 10.594553 11.206644 10.528681 38 H 10.114414 10.744326 12.131002 12.924276 12.415009 39 H 8.172407 8.265987 9.571936 10.681425 10.616888 40 H 5.888069 6.165051 7.521650 8.513249 8.321519 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134610 5.198932 4.239023 45 H 3.452433 4.428801 5.662861 6.124075 5.460021 46 H 3.367959 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673780 3.133152 3.901838 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780017 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317578 5.221535 0.000000 35 H 2.806974 7.024717 4.436372 3.509413 0.000000 36 H 7.768309 9.359237 8.087272 5.301961 5.188678 37 H 9.148133 9.514218 9.191478 5.773452 6.829424 38 H 11.056752 10.465504 10.980445 7.143300 8.951946 39 H 9.446260 8.324563 9.793601 5.017467 8.071791 40 H 7.105982 7.098500 7.729699 2.723034 5.608295 41 H 3.368773 4.893388 4.849412 3.167186 4.476708 42 H 3.388084 6.892955 5.063733 6.928185 6.006460 43 H 2.136554 7.015333 3.761918 6.552818 4.547226 44 H 2.960301 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411618 3.244074 46 H 4.338788 7.413632 6.377343 2.599427 3.061066 47 H 4.487574 8.574618 6.704550 3.878336 2.513375 48 H 3.170200 7.589857 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244650 7.448320 5.499926 42 H 11.038927 12.289242 14.000288 11.671773 9.542824 43 H 9.615556 11.148971 13.137813 11.564772 9.231446 44 H 5.563131 6.821618 8.796152 8.043345 5.808975 45 H 4.830386 5.587912 7.306129 6.369209 4.284220 46 H 5.851981 6.835933 8.407984 6.369384 4.053439 47 H 5.453080 6.920829 8.816594 7.552859 5.192770 48 H 6.739347 8.086655 9.892515 8.071559 5.697266 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207603 4.699950 0.000000 45 H 4.469729 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074939 4.793386 4.918253 48 H 3.442179 5.181586 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420620 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849776619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2344 102. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 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 0.000000645 -0.000000403 0.000001512 2 9 -0.000001388 0.000000101 0.000001307 3 9 -0.000002748 0.000000764 -0.000000899 4 8 -0.000000474 0.000000175 -0.000000463 5 7 -0.000000477 0.000000149 -0.000000096 6 7 -0.000000200 0.000000167 -0.000000721 7 7 -0.000001055 0.000000294 -0.000000446 8 7 0.000000645 -0.000000168 0.000000266 9 7 0.000003561 -0.000000464 -0.000002071 10 6 -0.000000600 0.000000229 -0.000000859 11 6 -0.000000901 0.000000213 0.000000068 12 6 -0.000000265 -0.000000002 0.000000351 13 6 -0.000000652 0.000000107 0.000000228 14 6 -0.000000461 0.000000005 0.000000745 15 6 -0.000000850 0.000000090 0.000000609 16 6 0.000000207 -0.000000176 0.000000778 17 6 0.000001393 -0.000000462 0.000001081 18 6 0.000001254 -0.000000386 0.000000432 19 6 0.000003309 -0.000000573 -0.000001474 20 6 0.000001750 -0.000000377 -0.000000125 21 6 0.000002405 -0.000000529 -0.000000046 22 6 0.000002784 -0.000000534 -0.000000435 23 6 0.000002672 -0.000000412 -0.000001155 24 6 0.000002045 -0.000000237 -0.000001378 25 6 0.000001502 -0.000000195 -0.000000769 26 6 -0.000001353 0.000000285 0.000000217 27 6 -0.000001749 0.000000452 -0.000000355 28 6 -0.000002382 0.000000595 -0.000000361 29 6 -0.000002719 0.000000589 0.000000190 30 6 -0.000002384 0.000000421 0.000000762 31 6 -0.000001722 0.000000256 0.000000745 32 1 -0.000000554 0.000000357 -0.000001396 33 1 -0.000001103 0.000000157 0.000000599 34 1 -0.000000026 0.000000083 -0.000000420 35 1 -0.000000673 -0.000000036 0.000001227 36 1 0.000001818 -0.000000622 0.000001339 37 1 0.000002591 -0.000000671 0.000000526 38 1 0.000003418 -0.000000724 -0.000000334 39 1 0.000001900 -0.000000159 -0.000001753 40 1 0.000001052 -0.000000105 -0.000000857 41 1 -0.000001494 0.000000458 -0.000000786 42 1 -0.000003253 0.000000707 0.000000174 43 1 -0.000002611 0.000000398 0.000001199 44 1 -0.000000342 -0.000000053 0.000000860 45 1 0.000000262 -0.000000105 0.000000222 46 1 -0.000000685 0.000000132 0.000000133 47 1 -0.000000722 0.000000002 0.000000993 48 1 -0.000001371 0.000000208 0.000000636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003561 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000021 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 100 Trust test= 0.00D+00 RLast= 5.00D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00225 0.00313 0.00590 0.00636 Eigenvalues --- 0.00726 0.00806 0.00980 0.01282 0.01531 Eigenvalues --- 0.01730 0.01834 0.01874 0.01961 0.01999 Eigenvalues --- 0.02046 0.02120 0.02130 0.02160 0.02171 Eigenvalues --- 0.02195 0.02207 0.02210 0.02217 0.02230 Eigenvalues --- 0.02240 0.02245 0.02261 0.02330 0.02415 Eigenvalues --- 0.02578 0.02877 0.03837 0.04362 0.04570 Eigenvalues --- 0.04994 0.05262 0.05340 0.05500 0.05588 Eigenvalues --- 0.05683 0.05805 0.06344 0.06738 0.06975 Eigenvalues --- 0.07796 0.08252 0.08578 0.09115 0.12212 Eigenvalues --- 0.12805 0.14864 0.14982 0.15418 0.15711 Eigenvalues --- 0.15903 0.15951 0.15998 0.16006 0.16009 Eigenvalues --- 0.16021 0.16052 0.16196 0.16400 0.17953 Eigenvalues --- 0.19013 0.19279 0.20090 0.20405 0.21320 Eigenvalues --- 0.21935 0.22159 0.22718 0.23101 0.23179 Eigenvalues --- 0.23625 0.23935 0.24727 0.24889 0.25014 Eigenvalues --- 0.25180 0.25298 0.25852 0.26531 0.26915 Eigenvalues --- 0.28720 0.29207 0.30311 0.30913 0.30990 Eigenvalues --- 0.33015 0.33278 0.33615 0.34382 0.34475 Eigenvalues --- 0.34490 0.34585 0.34801 0.35248 0.35368 Eigenvalues --- 0.35397 0.35414 0.35502 0.35514 0.35560 Eigenvalues --- 0.35950 0.35996 0.36048 0.36524 0.36845 Eigenvalues --- 0.37905 0.39067 0.39440 0.41590 0.42219 Eigenvalues --- 0.42540 0.42971 0.43863 0.45223 0.45653 Eigenvalues --- 0.45879 0.46659 0.47019 0.47186 0.48067 Eigenvalues --- 0.48817 0.49236 0.49334 0.49916 0.50367 Eigenvalues --- 0.51625 0.51863 0.53016 0.54555 0.57130 Eigenvalues --- 0.62260 0.62764 1.27373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-3.12662317D-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= 1.63132169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 -0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 0.00000 0.00000 -0.00000 -0.00000 1.92616 A23 1.86419 -0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 -0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 -0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 -0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 -0.00000 0.00000 -0.00000 -0.00000 2.10245 A44 2.24841 -0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A51 2.11139 0.00000 0.00000 0.00000 0.00000 2.11139 A52 2.09653 -0.00000 0.00000 0.00000 0.00000 2.09653 A53 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A54 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A55 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A56 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A57 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A59 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08829 A60 2.09317 -0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A62 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A63 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A64 2.08014 -0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A67 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 -0.00000 0.00000 -0.00000 -0.00000 2.12065 A78 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 0.00000 0.00000 0.00000 0.00000 2.12053 A80 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A81 2.07748 0.00000 0.00000 -0.00000 -0.00000 2.07748 A82 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 A83 2.15122 -0.00000 0.00000 -0.00000 -0.00000 2.15122 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D3 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D4 -3.12078 0.00000 0.00000 0.00000 0.00000 -3.12078 D5 1.21597 0.00000 0.00000 0.00000 0.00000 1.21597 D6 -0.88240 -0.00000 0.00000 0.00000 0.00000 -0.88239 D7 -2.97685 -0.00000 0.00000 0.00000 0.00000 -2.97685 D8 0.01038 0.00000 0.00000 0.00000 0.00000 0.01038 D9 3.04117 0.00000 0.00000 -0.00000 -0.00000 3.04117 D10 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D11 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D12 -3.03408 -0.00000 0.00000 0.00000 0.00000 -3.03408 D13 0.12438 0.00000 0.00000 0.00000 0.00000 0.12438 D14 -1.35392 0.00000 0.00000 0.00000 0.00000 -1.35392 D15 2.79310 0.00000 0.00000 0.00000 0.00000 2.79310 D16 0.75410 -0.00000 0.00000 -0.00000 -0.00000 0.75410 D17 1.65459 0.00000 0.00000 -0.00000 -0.00000 1.65459 D18 -0.48158 0.00000 0.00000 -0.00000 -0.00000 -0.48158 D19 -2.52057 -0.00000 0.00000 -0.00000 -0.00000 -2.52057 D20 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D21 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D22 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D23 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D24 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D25 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13275 D26 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D27 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D28 0.00824 -0.00000 0.00000 -0.00000 -0.00000 0.00824 D29 -3.14094 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 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=-2.495752D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119137 6.732517 2 9 0 -1.803775 10.940493 2.996051 3 9 0 2.389829 9.349992 -0.061224 4 8 0 1.184741 8.320883 4.460773 5 7 0 1.092981 11.284484 4.951489 6 7 0 2.380359 11.051875 5.318095 7 7 0 2.220251 12.969413 4.100025 8 7 0 -0.463667 7.306941 6.529714 9 7 0 3.539812 3.964050 12.103400 10 6 0 3.003850 12.093691 4.783393 11 6 0 1.024066 12.419380 4.223704 12 6 0 0.045828 10.324108 5.215890 13 6 0 0.056652 9.131727 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270196 7.079252 3.493595 16 6 0 -1.411893 7.883538 5.839437 17 6 0 -2.157584 7.392680 8.099641 18 6 0 -0.862688 7.023907 7.818929 19 6 0 2.790180 4.486667 11.374264 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238645 6.219873 10.101287 22 6 0 0.645795 5.601358 10.966849 23 6 0 1.875802 5.122805 10.486940 24 6 0 2.198798 5.276643 9.130309 25 6 0 1.304631 5.896008 8.273029 26 6 0 0.169395 9.633573 2.793554 27 6 0 1.243579 9.251477 1.988598 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147271 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509900 2.234350 32 1 0 4.070347 12.227335 4.902237 33 1 0 0.090706 12.798654 3.829352 34 1 0 1.032281 7.882797 5.316704 35 1 0 -2.099170 8.953714 4.149173 36 1 0 -2.714832 7.264418 9.016371 37 1 0 -1.179100 6.595644 10.492201 38 1 0 0.396907 5.487937 12.016530 39 1 0 3.148573 4.907457 8.758163 40 1 0 1.552448 6.009482 7.223281 41 1 0 1.997059 8.581106 2.381976 42 1 0 0.521071 10.960453 -0.869284 43 1 0 -1.421842 11.678351 0.572184 44 1 0 -0.907443 10.855147 5.170799 45 1 0 0.181778 9.945581 6.231837 46 1 0 -0.407543 6.442086 3.701686 47 1 0 -2.179267 6.492771 3.644795 48 1 0 -1.228695 7.381412 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791635 0.000000 5 N 5.390531 3.511875 5.527330 3.005354 0.000000 6 N 6.195252 4.786572 5.642125 3.102067 1.358620 7 N 7.521482 4.639835 5.517695 4.776113 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553548 9 N 9.351854 12.655768 13.353236 9.107035 10.522621 10 C 7.371356 5.257158 5.601359 4.200871 2.081944 11 C 6.333113 3.419200 5.444911 4.108491 1.349967 12 C 3.972754 2.954429 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170870 2.972287 4.316165 17 C 1.712778 6.225655 9.545143 5.027331 5.968515 18 C 2.547732 6.283744 8.836649 4.141415 5.495395 19 C 8.185857 11.530427 12.433125 8.066907 9.504884 20 C 3.980545 7.573195 9.575704 4.831141 6.284405 21 C 4.689027 8.672847 10.953683 6.185117 7.344653 22 C 6.064040 9.901534 11.777619 7.072149 8.287487 23 C 6.766773 10.173406 11.375285 6.857110 8.319874 24 C 6.303004 9.258990 10.055493 5.665710 7.401318 25 C 4.991266 7.934451 9.086663 4.519700 6.333490 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537796 29 C 7.772227 3.622122 2.354021 4.941210 4.900573 30 C 6.839015 2.350311 3.611551 4.792170 4.388054 31 C 5.521169 1.361283 4.067239 3.678920 3.379330 32 H 8.287189 6.308313 5.978226 4.876677 3.123476 33 H 6.261989 2.781405 5.684700 4.652530 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421774 35 H 2.827727 2.316082 6.167301 3.358816 4.033116 36 H 2.444855 7.112510 10.621202 6.089028 6.869034 37 H 4.402769 8.686782 11.475995 6.703902 7.605725 38 H 6.756448 10.767656 12.835863 8.107757 9.165112 39 H 7.133432 9.701815 9.904212 5.828865 7.706017 40 H 4.942602 7.310854 8.057558 3.620668 5.761753 41 H 6.559473 4.515544 2.591270 2.246993 3.837709 42 H 8.803281 4.510668 2.595920 5.984756 5.857771 43 H 7.264573 2.562312 4.511242 5.760903 5.065352 44 H 3.722412 2.353768 6.364869 3.362122 2.057698 45 H 3.608892 3.924613 6.695733 2.604274 2.064520 46 H 4.261738 4.762672 5.517310 2.577103 5.221341 47 H 3.561549 4.510442 6.540255 3.914635 5.947736 48 H 4.657979 3.647269 4.821307 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856031 6.720893 0.000000 9 N 9.880382 12.119893 7.633396 0.000000 10 C 1.326660 1.359378 6.163302 10.952662 0.000000 11 C 2.215242 1.322381 5.802420 11.828406 2.082995 12 C 2.447473 3.601515 3.330018 10.004801 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342601 6.713839 16 C 4.969037 6.487230 1.306935 8.894886 6.191881 17 C 6.459073 8.140167 2.311142 7.761824 7.728997 18 C 5.744218 7.660535 1.378913 6.863048 7.061678 19 C 8.941313 11.189117 6.481599 1.169066 10.067375 20 C 6.237569 8.344115 2.458080 5.399326 7.546448 21 C 7.286038 9.360428 3.740119 4.834659 8.561280 22 C 8.038983 10.194136 4.881402 3.513952 9.270702 23 C 7.881967 10.123269 5.089519 2.593180 9.077234 24 C 6.922372 9.191459 4.239566 3.515749 8.125018 25 C 6.039187 8.263497 2.856004 4.837379 7.312740 26 C 3.643248 4.128039 4.446670 11.409489 4.248032 27 C 3.952120 4.385779 5.226628 11.642112 4.357477 28 C 4.918929 4.777873 6.574988 12.974510 5.004461 29 C 5.552612 4.951067 7.235638 14.029523 5.518921 30 C 5.332187 4.711065 6.699509 13.846436 5.424423 31 C 4.435202 4.291560 5.366327 12.599317 4.814530 32 H 2.100168 2.148738 6.885946 10.973609 1.081388 33 H 3.241929 2.153459 6.144770 12.585961 3.145405 34 H 3.443889 5.363324 2.010190 8.228215 4.680078 35 H 5.082798 5.897936 3.324712 10.952835 6.025155 36 H 7.347315 9.004025 3.354551 7.716394 8.599028 37 H 7.700591 9.645746 4.088898 5.638207 8.961923 38 H 8.930874 11.043918 5.844187 3.493941 10.136588 39 H 7.083650 9.357092 4.875632 3.497669 8.213507 40 H 5.453522 7.657763 2.495828 5.652341 6.713957 41 H 3.856477 4.717918 4.988226 10.872138 4.372492 42 H 6.461344 5.622914 8.310417 15.045031 6.277035 43 H 6.113337 5.232337 7.451141 14.734225 6.123197 44 H 3.296974 3.924174 3.825357 10.739006 4.120956 45 H 2.625370 4.224163 2.732719 9.029415 3.830986 46 H 5.624529 7.047693 2.957848 9.607865 6.689419 47 H 6.661498 7.842824 3.453825 10.519044 7.715660 48 H 5.895608 6.772261 4.157422 11.301402 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396143 2.910351 2.515285 1.500156 2.483934 17 C 7.100247 4.665224 4.790984 3.907863 4.701208 18 C 6.752526 4.300295 4.268137 3.664742 4.344841 19 C 10.824861 8.918113 8.954650 8.915428 9.236509 20 C 7.604731 5.292657 5.291704 4.925257 5.461590 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596797 7.465778 7.634574 7.344875 7.855235 23 C 9.653683 7.627996 7.656016 7.542655 7.914030 24 C 8.744910 6.740538 6.597703 6.588671 6.859727 25 C 7.683108 5.526188 5.331795 5.225053 5.556329 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883232 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661643 29 C 4.505432 5.089122 4.347359 5.119209 5.140531 30 C 3.956285 4.385211 3.843009 4.429215 4.714279 31 C 3.284800 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550393 33 H 1.081907 2.836878 3.688179 4.728253 5.888662 34 H 4.666402 2.635005 1.925440 2.499081 3.044800 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970110 5.605943 5.843113 4.944191 5.711595 37 H 8.835377 6.575815 6.874485 6.320231 7.015886 38 H 10.448272 8.352276 8.609773 8.280079 8.829040 39 H 9.027948 7.177383 6.926029 7.062038 7.208182 40 H 7.096721 4.991545 4.581049 4.591884 4.798155 41 H 4.367039 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136786 5.430822 6.169834 6.107951 43 H 4.457038 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873576 7.236566 6.587199 10.638896 7.431943 28 C 6.124172 8.520644 7.937114 11.989094 8.813136 29 C 6.565299 8.951099 8.559978 13.004777 9.582454 30 C 5.851572 8.152259 7.944985 12.773382 9.095205 31 C 4.507567 6.787436 6.584073 11.507730 7.753433 32 H 7.057044 8.507903 7.740645 10.170738 8.059782 33 H 5.518750 7.246704 7.083317 11.545647 8.085259 34 H 2.499447 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912352 7.000300 42 H 7.629593 10.017276 9.638269 14.034359 10.657041 43 H 6.491892 8.693153 8.630864 13.643548 9.852467 44 H 3.087395 4.704216 4.657574 9.628755 5.810785 45 H 2.635486 3.934286 3.485103 7.940280 4.364392 46 H 2.767035 4.827865 4.182985 8.539177 5.062357 47 H 2.709160 4.544882 4.408954 9.405559 5.572300 48 H 3.437284 5.731460 5.399260 10.211814 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953350 6.729250 27 C 8.786543 9.710288 9.469290 8.228960 7.124393 28 C 10.167528 11.096464 10.839081 9.581544 8.497248 29 C 10.895242 11.921837 11.793652 10.595612 9.433059 30 C 10.339415 11.460216 11.492284 10.391080 9.145835 31 C 8.975847 10.115791 10.201885 9.148841 7.875293 32 H 9.038094 9.613045 9.299424 8.348138 7.687466 33 H 9.095383 10.151504 10.316428 9.440595 8.298578 34 H 5.222338 6.105610 5.921185 4.764072 3.572305 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187212 8.812775 7.516660 6.511046 42 H 11.975129 12.993440 12.840454 11.623782 10.480671 43 H 11.045305 12.216957 12.334993 11.284166 10.008605 44 H 6.800204 7.975528 8.298648 7.513065 6.253812 45 H 5.387977 6.442664 6.650923 5.853929 4.671863 46 H 6.405685 7.389109 7.279687 6.133614 4.911916 47 H 6.747353 7.898611 8.070647 7.123011 5.823592 48 H 7.807942 8.906281 8.912276 7.802881 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137273 5.033452 5.599910 6.218229 6.294831 33 H 3.331187 4.159321 4.558567 4.299040 3.487299 34 H 3.189996 3.604749 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129078 37 H 8.385500 9.232230 10.594552 11.206644 10.528681 38 H 10.114413 10.744325 12.131001 12.924275 12.415009 39 H 8.172407 8.265986 9.571935 10.681425 10.616888 40 H 5.888069 6.165050 7.521650 8.513249 8.321519 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134610 5.198932 4.239023 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367959 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673780 3.133152 3.901839 4.280965 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780016 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317578 5.221535 0.000000 35 H 2.806974 7.024716 4.436372 3.509413 0.000000 36 H 7.768309 9.359236 8.087272 5.301960 5.188678 37 H 9.148133 9.514217 9.191478 5.773451 6.829424 38 H 11.056753 10.465506 10.980447 7.143300 8.951946 39 H 9.446261 8.324569 9.793606 5.017468 8.071791 40 H 7.105982 7.098504 7.729702 2.723035 5.608295 41 H 3.368773 4.893386 4.849411 3.167185 4.476708 42 H 3.388084 6.892953 5.063731 6.928185 6.006461 43 H 2.136554 7.015332 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411618 3.244074 46 H 4.338787 7.413631 6.377343 2.599427 3.061066 47 H 4.487573 8.574617 6.704550 3.878336 2.513375 48 H 3.170199 7.589856 5.745139 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933409 10.244649 7.448319 5.499925 42 H 11.038927 12.289242 14.000288 11.671772 9.542823 43 H 9.615557 11.148972 13.137814 11.564773 9.231446 44 H 5.563130 6.821619 8.796154 8.043349 5.808978 45 H 4.830384 5.587912 7.306131 6.369214 4.284224 46 H 5.851982 6.835932 8.407983 6.369381 4.053436 47 H 5.453081 6.920829 8.816593 7.552856 5.192767 48 H 6.739348 8.086655 9.892514 8.071557 5.697264 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207603 4.699950 0.000000 45 H 4.469728 7.181295 6.132354 1.771868 0.000000 46 H 3.478383 6.493976 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793386 4.918253 48 H 3.442179 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420620 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850246044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2785 415. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1395 194. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 1 cycles NFock= 1 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 0.000000702 -0.000000375 0.000001480 2 9 -0.000001419 0.000000133 0.000001322 3 9 -0.000002761 0.000000778 -0.000000885 4 8 -0.000000463 0.000000177 -0.000000399 5 7 -0.000000479 0.000000385 -0.000000210 6 7 0.000000014 0.000000156 -0.000000645 7 7 -0.000001337 0.000000357 -0.000000515 8 7 0.000000645 -0.000000227 0.000000300 9 7 0.000003648 -0.000000540 -0.000001960 10 6 -0.000000550 0.000000004 -0.000000726 11 6 -0.000000903 0.000000282 0.000000051 12 6 -0.000000390 -0.000000112 0.000000346 13 6 -0.000000561 0.000000048 0.000000157 14 6 -0.000000540 -0.000000022 0.000000765 15 6 -0.000000836 0.000000094 0.000000620 16 6 0.000000091 -0.000000099 0.000000705 17 6 0.000001357 -0.000000496 0.000001039 18 6 0.000001332 -0.000000393 0.000000551 19 6 0.000002940 -0.000000280 -0.000001884 20 6 0.000001798 -0.000000394 -0.000000116 21 6 0.000002460 -0.000000560 -0.000000032 22 6 0.000002954 -0.000000610 -0.000000492 23 6 0.000002773 -0.000000486 -0.000001043 24 6 0.000001992 -0.000000249 -0.000001208 25 6 0.000001525 -0.000000236 -0.000000686 26 6 -0.000001344 0.000000268 0.000000156 27 6 -0.000001755 0.000000469 -0.000000371 28 6 -0.000002392 0.000000575 -0.000000325 29 6 -0.000002709 0.000000567 0.000000188 30 6 -0.000002393 0.000000442 0.000000727 31 6 -0.000001665 0.000000247 0.000000759 32 1 -0.000000536 0.000000368 -0.000001419 33 1 -0.000001030 0.000000114 0.000000620 34 1 -0.000000016 0.000000083 -0.000000422 35 1 -0.000000664 -0.000000052 0.000001228 36 1 0.000001812 -0.000000629 0.000001351 37 1 0.000002582 -0.000000670 0.000000531 38 1 0.000003404 -0.000000707 -0.000000381 39 1 0.000001859 -0.000000134 -0.000001754 40 1 0.000001054 -0.000000103 -0.000000855 41 1 -0.000001517 0.000000489 -0.000000818 42 1 -0.000003257 0.000000713 0.000000173 43 1 -0.000002614 0.000000406 0.000001195 44 1 -0.000000309 -0.000000055 0.000000853 45 1 0.000000281 -0.000000088 0.000000265 46 1 -0.000000690 0.000000140 0.000000132 47 1 -0.000000717 0.000000011 0.000000996 48 1 -0.000001373 0.000000211 0.000000638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003648 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000042 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 101 Trust test= 0.00D+00 RLast= 4.62D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 1 Eigenvalues --- 0.00163 0.00225 0.00308 0.00589 0.00635 Eigenvalues --- 0.00725 0.00806 0.00981 0.01292 0.01530 Eigenvalues --- 0.01729 0.01835 0.01873 0.01960 0.01999 Eigenvalues --- 0.02046 0.02120 0.02130 0.02160 0.02171 Eigenvalues --- 0.02195 0.02207 0.02209 0.02217 0.02230 Eigenvalues --- 0.02240 0.02245 0.02261 0.02331 0.02416 Eigenvalues --- 0.02582 0.02877 0.03835 0.04360 0.04566 Eigenvalues --- 0.04993 0.05262 0.05337 0.05498 0.05588 Eigenvalues --- 0.05682 0.05805 0.06338 0.06755 0.06970 Eigenvalues --- 0.07806 0.08243 0.08582 0.09110 0.12215 Eigenvalues --- 0.12797 0.14861 0.14975 0.15416 0.15707 Eigenvalues --- 0.15906 0.15950 0.16000 0.16006 0.16010 Eigenvalues --- 0.16021 0.16052 0.16201 0.16400 0.17955 Eigenvalues --- 0.19022 0.19258 0.20076 0.20404 0.21325 Eigenvalues --- 0.21944 0.22157 0.22702 0.23093 0.23175 Eigenvalues --- 0.23626 0.23934 0.24728 0.24888 0.25007 Eigenvalues --- 0.25184 0.25297 0.25851 0.26535 0.26909 Eigenvalues --- 0.28699 0.29152 0.30304 0.30917 0.31017 Eigenvalues --- 0.33002 0.33286 0.33643 0.34381 0.34473 Eigenvalues --- 0.34497 0.34585 0.34803 0.35254 0.35367 Eigenvalues --- 0.35398 0.35415 0.35503 0.35514 0.35557 Eigenvalues --- 0.35954 0.35984 0.36073 0.36530 0.36852 Eigenvalues --- 0.37913 0.39018 0.39438 0.41601 0.42216 Eigenvalues --- 0.42534 0.42956 0.43878 0.45230 0.45657 Eigenvalues --- 0.45933 0.46660 0.47017 0.47187 0.48071 Eigenvalues --- 0.48832 0.49241 0.49396 0.49741 0.50353 Eigenvalues --- 0.51626 0.51784 0.53024 0.54487 0.57159 Eigenvalues --- 0.62236 0.62762 1.27365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.04811609D-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= 1.63064584D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 -0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.003691D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119135 6.732515 2 9 0 -1.803771 10.940496 2.996056 3 9 0 2.389825 9.349991 -0.061228 4 8 0 1.184743 8.320879 4.460771 5 7 0 1.092983 11.284482 4.951489 6 7 0 2.380363 11.051873 5.318088 7 7 0 2.220247 12.969416 4.100025 8 7 0 -0.463667 7.306939 6.529714 9 7 0 3.539810 3.964055 12.103404 10 6 0 3.003850 12.093691 4.783385 11 6 0 1.024063 12.419382 4.223708 12 6 0 0.045833 10.324104 5.215892 13 6 0 0.056654 9.131725 4.223250 14 6 0 -1.257234 8.303653 4.407636 15 6 0 -1.270195 7.079251 3.493594 16 6 0 -1.411892 7.883537 5.839436 17 6 0 -2.157585 7.392678 8.099639 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790179 4.486671 11.374267 20 6 0 0.071711 6.376192 8.740876 21 6 0 -0.238647 6.219871 10.101287 22 6 0 0.645793 5.601358 10.966849 23 6 0 1.875801 5.122808 10.486942 24 6 0 2.198798 5.276646 9.130311 25 6 0 1.304631 5.896009 8.273031 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243578 9.251476 1.988596 28 6 0 1.342938 9.736414 0.693249 29 6 0 0.407535 10.602378 0.147272 30 6 0 -0.664469 10.996177 0.941098 31 6 0 -0.760944 10.509902 2.234353 32 1 0 4.070348 12.227337 4.902223 33 1 0 0.090700 12.798655 3.829363 34 1 0 1.032283 7.882793 5.316701 35 1 0 -2.099168 8.953715 4.149172 36 1 0 -2.714834 7.264415 9.016369 37 1 0 -1.179103 6.595641 10.492199 38 1 0 0.396904 5.487936 12.016531 39 1 0 3.148574 4.907461 8.758167 40 1 0 1.552450 6.009483 7.223283 41 1 0 1.997057 8.581102 2.381971 42 1 0 0.521069 10.960457 -0.869283 43 1 0 -1.421841 11.678357 0.572189 44 1 0 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6.225654 9.545144 5.027333 5.968516 18 C 2.547732 6.283742 8.836651 4.141417 5.495396 19 C 8.185856 11.530423 12.433130 8.066908 9.504882 20 C 3.980545 7.573193 9.575707 4.831143 6.284406 21 C 4.689027 8.672844 10.953686 6.185119 7.344654 22 C 6.064040 9.901531 11.777623 7.072151 8.287487 23 C 6.766773 10.173403 11.375290 6.857110 8.319873 24 C 6.303004 9.258987 10.055498 5.665710 7.401316 25 C 4.991267 7.934449 9.086667 4.519700 6.333489 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550393 4.080994 1.347045 4.027777 4.537797 29 C 7.772225 3.622122 2.354021 4.941210 4.900572 30 C 6.839013 2.350311 3.611551 4.792171 4.388051 31 C 5.521168 1.361283 4.067239 3.678920 3.379326 32 H 8.287194 6.308304 5.978221 4.876680 3.123476 33 H 6.261983 2.781398 5.684713 4.652535 2.134586 34 H 4.176945 4.772645 5.737397 0.973540 3.421777 35 H 2.827727 2.316083 6.167298 3.358816 4.033116 36 H 2.444855 7.112508 10.621202 6.089030 6.869036 37 H 4.402769 8.686780 11.475998 6.703905 7.605727 38 H 6.756448 10.767653 12.835867 8.107759 9.165113 39 H 7.133432 9.701812 9.904217 5.828865 7.706014 40 H 4.942602 7.310852 8.057562 3.620667 5.761751 41 H 6.559473 4.515544 2.591270 2.246994 3.837713 42 H 8.803279 4.510668 2.595920 5.984756 5.857770 43 H 7.264571 2.562312 4.511242 5.760904 5.065348 44 H 3.722409 2.353768 6.364872 3.362122 2.057698 45 H 3.608897 3.924613 6.695733 2.604273 2.064520 46 H 4.261737 4.762675 5.517310 2.577103 5.221342 47 H 3.561547 4.510445 6.540254 3.914635 5.947737 48 H 4.657978 3.647273 4.821305 3.282497 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856035 6.720894 0.000000 9 N 9.880385 12.119894 7.633396 0.000000 10 C 1.326660 1.359378 6.163305 10.952667 0.000000 11 C 2.215242 1.322381 5.802419 11.828404 2.082996 12 C 2.447473 3.601515 3.330015 10.004795 3.473956 13 C 3.207064 4.407288 2.986696 10.046592 4.215799 14 C 4.649059 5.827249 2.475156 10.053287 5.715104 15 C 5.695356 6.873499 3.149659 10.342603 6.713839 16 C 4.969040 6.487230 1.306935 8.894886 6.191884 17 C 6.459080 8.140168 2.311142 7.761823 7.729003 18 C 5.744224 7.660537 1.378913 6.863047 7.061683 19 C 8.941316 11.189119 6.481599 1.169066 10.067380 20 C 6.237575 8.344117 2.458080 5.399325 7.546454 21 C 7.286045 9.360430 3.740119 4.834658 8.561287 22 C 8.038990 10.194138 4.881402 3.513951 9.270709 23 C 7.881971 10.123271 5.089519 2.593180 9.077240 24 C 6.922374 9.191461 4.239566 3.515749 8.125022 25 C 6.039191 8.263499 2.856004 4.837378 7.312745 26 C 3.643243 4.128039 4.446671 11.409489 4.248028 27 C 3.952117 4.385783 5.226630 11.642115 4.357476 28 C 4.918924 4.777875 6.574989 12.974514 5.004458 29 C 5.552605 4.951065 7.235638 14.029524 5.518914 30 C 5.332180 4.711059 6.699509 13.846435 5.424415 31 C 4.435195 4.291554 5.366327 12.599316 4.814522 32 H 2.100168 2.148739 6.885951 10.973618 1.081388 33 H 3.241929 2.153459 6.144767 12.585955 3.145405 34 H 3.443892 5.363328 2.010192 8.228216 4.680082 35 H 5.082798 5.897933 3.324712 10.952834 6.025154 36 H 7.347323 9.004026 3.354551 7.716394 8.599035 37 H 7.700600 9.645749 4.088898 5.638206 8.961931 38 H 8.930882 11.043921 5.844187 3.493940 10.136595 39 H 7.083650 9.357093 4.875632 3.497669 8.213509 40 H 5.453522 7.657764 2.495828 5.652341 6.713960 41 H 3.856477 4.717925 4.988229 10.872142 4.372494 42 H 6.461338 5.622912 8.310418 15.045034 6.277028 43 H 6.113329 5.232328 7.451140 14.734224 6.123187 44 H 3.296974 3.924173 3.825352 10.738997 4.120956 45 H 2.625371 4.224163 2.732717 9.029408 3.830987 46 H 5.624530 7.047696 2.957849 9.607867 6.689420 47 H 6.661498 7.842824 3.453826 10.519047 7.715660 48 H 5.895606 6.772261 4.157422 11.301404 6.752252 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100245 4.665224 4.790985 3.907863 4.701207 18 C 6.752525 4.300293 4.268138 3.664742 4.344841 19 C 10.824858 8.918108 8.954649 8.915427 9.236510 20 C 7.604730 5.292654 5.291704 4.925258 5.461591 21 C 8.635641 6.386920 6.566386 6.147953 6.742717 22 C 9.596796 7.465775 7.634573 7.344875 7.855236 23 C 9.653681 7.627991 7.656015 7.542655 7.914031 24 C 8.744909 6.740532 6.597702 6.588671 6.859729 25 C 7.683106 5.526183 5.331794 5.225053 5.556331 26 C 3.246002 2.521869 1.519405 2.531644 3.014471 27 C 3.883239 3.605630 2.533142 3.606132 3.647278 28 C 4.445688 4.741536 3.805401 4.755036 4.661643 29 C 4.505434 5.089123 4.347359 5.119208 5.140532 30 C 3.956284 4.385211 3.843009 4.429215 4.714281 31 C 3.284797 3.094347 2.554124 3.136399 3.689769 32 H 3.126838 4.462892 5.114054 6.634985 7.550392 33 H 1.081907 2.836878 3.688181 4.728252 5.888664 34 H 4.666405 2.635004 1.925440 2.499082 3.044800 35 H 4.665938 2.759871 2.164427 1.094640 2.151881 36 H 7.970108 5.605943 5.843114 4.944191 5.711594 37 H 8.835376 6.575814 6.874485 6.320231 7.015886 38 H 10.448270 8.352273 8.609773 8.280079 8.829040 39 H 9.027946 7.177377 6.926027 7.062038 7.208185 40 H 7.096720 4.991540 4.581048 4.591885 4.798157 41 H 4.367047 3.856999 2.731054 3.843268 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107952 43 H 4.457034 5.054903 4.690579 5.111397 5.450631 44 H 2.659799 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170815 2.845065 4.221616 46 H 6.168475 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700907 3.506855 2.170568 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693982 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806147 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236567 6.587200 10.638898 7.431945 28 C 6.124172 8.520644 7.937115 11.989097 8.813138 29 C 6.565298 8.951098 8.559979 13.004779 9.582455 30 C 5.851571 8.152258 7.944985 12.773381 9.095205 31 C 4.507566 6.787435 6.584072 11.507728 7.753432 32 H 7.057047 8.507911 7.740653 10.170747 8.059791 33 H 5.518747 7.246699 7.083312 11.545642 8.085255 34 H 2.499449 4.261480 3.254189 7.163654 3.862320 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705002 2.725786 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409480 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905263 7.166948 6.337469 9.912356 7.000304 42 H 7.629593 10.017275 9.638269 14.034360 10.657042 43 H 6.491891 8.693151 8.630863 13.643546 9.852466 44 H 3.087391 4.704212 4.657568 9.628747 5.810778 45 H 2.635487 3.934289 3.485103 7.940273 4.364388 46 H 2.767035 4.827864 4.182985 8.539179 5.062358 47 H 2.709160 4.544881 4.408955 9.405562 5.572302 48 H 3.437284 5.731459 5.399260 10.211815 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729250 27 C 8.786545 9.710291 9.469293 8.228962 7.124395 28 C 10.167530 11.096466 10.839084 9.581547 8.497250 29 C 10.895243 11.921838 11.793654 10.595614 9.433061 30 C 10.339414 11.460216 11.492284 10.391080 9.145835 31 C 8.975846 10.115790 10.201884 9.148840 7.875293 32 H 9.038105 9.613057 9.299433 8.348145 7.687473 33 H 9.095378 10.151499 10.316423 9.440591 8.298574 34 H 5.222340 6.105612 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404972 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142795 1.084555 41 H 8.376254 9.187216 8.812779 7.516664 6.511050 42 H 11.975129 12.993442 12.840456 11.623784 10.480673 43 H 11.045303 12.216955 12.334991 11.284165 10.008605 44 H 6.800198 7.975520 8.298640 7.513057 6.253805 45 H 5.387975 6.442660 6.650917 5.853921 4.671856 46 H 6.405686 7.389110 7.279689 6.133616 4.911918 47 H 6.747354 7.898613 8.070649 7.123014 5.823595 48 H 7.807942 8.906282 8.912277 7.802883 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386708 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385020 32 H 5.137268 5.033448 5.599904 6.218219 6.294820 33 H 3.331192 4.159331 4.558578 4.299048 3.487303 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940052 5.001685 4.064696 36 H 7.256385 8.307047 9.583872 9.977578 9.129076 37 H 8.385501 9.232233 10.594554 11.206644 10.528680 38 H 10.114414 10.744327 12.131004 12.924276 12.415009 39 H 8.172407 8.265989 9.571938 10.681427 10.616889 40 H 5.888070 6.165052 7.521652 8.513251 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881515 4.162339 5.134613 5.198934 4.239025 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367961 3.681516 4.792440 5.532291 5.331661 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901837 4.280965 3.955185 31 32 33 34 35 31 C 0.000000 32 H 5.780007 0.000000 33 H 2.916804 4.161133 0.000000 34 H 4.429248 5.317583 5.221537 0.000000 35 H 2.806973 7.024714 4.436369 3.509413 0.000000 36 H 7.768308 9.359245 8.087265 5.301963 5.188678 37 H 9.148132 9.514229 9.191473 5.773454 6.829423 38 H 11.056751 10.465519 10.980441 7.143302 8.951945 39 H 9.446260 8.324575 9.793602 5.017467 8.071790 40 H 7.105982 7.098509 7.729700 2.723035 5.608295 41 H 3.368773 4.893386 4.849422 3.167186 4.476707 42 H 3.388084 6.892942 5.063740 6.928186 6.006459 43 H 2.136554 7.015320 3.761919 6.552818 4.547225 44 H 2.960303 5.170436 2.563784 3.552277 2.465640 45 H 4.145731 4.700555 3.730984 2.411616 3.244077 46 H 4.338790 7.413632 6.377346 2.599427 3.061066 47 H 4.487575 8.574617 6.704550 3.878336 2.513375 48 H 3.170202 7.589853 5.745142 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243229 8.933413 10.244653 7.448323 5.499928 42 H 11.038926 12.289242 14.000289 11.671775 9.542825 43 H 9.615555 11.148970 13.137812 11.564773 9.231446 44 H 5.563126 6.821613 8.796147 8.043341 5.808970 45 H 4.830388 5.587912 7.306128 6.369205 4.284216 46 H 5.851981 6.835932 8.407984 6.369384 4.053439 47 H 5.453080 6.920829 8.816594 7.552860 5.192771 48 H 6.739347 8.086655 9.892515 8.071559 5.697266 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624386 6.207606 4.699952 0.000000 45 H 4.469728 7.181296 6.132355 1.771868 0.000000 46 H 3.478383 6.493979 6.183939 4.677958 4.361586 47 H 4.837100 6.901371 6.074940 4.793384 4.918254 48 H 3.442176 5.181587 4.690905 4.427829 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850320686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2277. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1104 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2277. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2408 616. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 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 0.000000624 -0.000000416 0.000001533 2 9 -0.000001361 0.000000082 0.000001296 3 9 -0.000002726 0.000000752 -0.000000916 4 8 -0.000000479 0.000000186 -0.000000490 5 7 -0.000000565 -0.000000059 -0.000000010 6 7 -0.000000388 0.000000231 -0.000000785 7 7 -0.000000826 0.000000309 -0.000000418 8 7 0.000000605 -0.000000141 0.000000205 9 7 0.000003516 -0.000000436 -0.000002119 10 6 -0.000000644 0.000000382 -0.000000961 11 6 -0.000000770 0.000000105 0.000000162 12 6 -0.000000194 0.000000059 0.000000356 13 6 -0.000000711 0.000000163 0.000000260 14 6 -0.000000439 0.000000020 0.000000743 15 6 -0.000000854 0.000000077 0.000000604 16 6 0.000000306 -0.000000221 0.000000835 17 6 0.000001373 -0.000000455 0.000001112 18 6 0.000001192 -0.000000335 0.000000330 19 6 0.000003331 -0.000000587 -0.000001448 20 6 0.000001721 -0.000000364 -0.000000130 21 6 0.000002396 -0.000000549 0.000000071 22 6 0.000002843 -0.000000552 -0.000000450 23 6 0.000002659 -0.000000405 -0.000001150 24 6 0.000002056 -0.000000264 -0.000001302 25 6 0.000001588 -0.000000221 -0.000000809 26 6 -0.000001381 0.000000300 0.000000246 27 6 -0.000001747 0.000000442 -0.000000336 28 6 -0.000002399 0.000000630 -0.000000410 29 6 -0.000002729 0.000000596 0.000000196 30 6 -0.000002376 0.000000401 0.000000787 31 6 -0.000001741 0.000000267 0.000000720 32 1 -0.000000571 0.000000359 -0.000001398 33 1 -0.000001183 0.000000185 0.000000569 34 1 -0.000000018 0.000000056 -0.000000392 35 1 -0.000000677 -0.000000034 0.000001223 36 1 0.000001822 -0.000000618 0.000001329 37 1 0.000002587 -0.000000669 0.000000520 38 1 0.000003412 -0.000000719 -0.000000354 39 1 0.000001887 -0.000000153 -0.000001760 40 1 0.000001050 -0.000000100 -0.000000870 41 1 -0.000001471 0.000000438 -0.000000772 42 1 -0.000003250 0.000000705 0.000000183 43 1 -0.000002606 0.000000393 0.000001199 44 1 -0.000000329 -0.000000067 0.000000854 45 1 0.000000251 -0.000000106 0.000000199 46 1 -0.000000690 0.000000132 0.000000132 47 1 -0.000000724 -0.000000006 0.000000989 48 1 -0.000001372 0.000000207 0.000000630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003516 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000030 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 102 DE= 4.09D-12 DEPred=-1.00D-12 R=-4.08D+00 Trust test=-4.08D+00 RLast= 1.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 -1 Eigenvalues --- 0.00163 0.00224 0.00313 0.00589 0.00635 Eigenvalues --- 0.00725 0.00802 0.00977 0.01285 0.01530 Eigenvalues --- 0.01729 0.01835 0.01874 0.01959 0.01998 Eigenvalues --- 0.02047 0.02120 0.02130 0.02160 0.02171 Eigenvalues --- 0.02195 0.02207 0.02210 0.02217 0.02230 Eigenvalues --- 0.02240 0.02245 0.02262 0.02331 0.02419 Eigenvalues --- 0.02584 0.02878 0.03834 0.04363 0.04566 Eigenvalues --- 0.04992 0.05261 0.05336 0.05496 0.05589 Eigenvalues --- 0.05681 0.05806 0.06348 0.06756 0.06977 Eigenvalues --- 0.07796 0.08231 0.08583 0.09108 0.12219 Eigenvalues --- 0.12794 0.14864 0.14977 0.15412 0.15708 Eigenvalues --- 0.15906 0.15950 0.16001 0.16006 0.16010 Eigenvalues --- 0.16022 0.16052 0.16205 0.16398 0.17965 Eigenvalues --- 0.19033 0.19269 0.20113 0.20391 0.21332 Eigenvalues --- 0.21951 0.22160 0.22725 0.23084 0.23173 Eigenvalues --- 0.23623 0.23932 0.24728 0.24886 0.25020 Eigenvalues --- 0.25175 0.25299 0.25868 0.26521 0.26928 Eigenvalues --- 0.28720 0.29172 0.30308 0.30928 0.30989 Eigenvalues --- 0.33000 0.33284 0.33638 0.34384 0.34473 Eigenvalues --- 0.34503 0.34585 0.34806 0.35253 0.35367 Eigenvalues --- 0.35398 0.35424 0.35501 0.35515 0.35562 Eigenvalues --- 0.35919 0.35975 0.36044 0.36546 0.36863 Eigenvalues --- 0.37931 0.39063 0.39444 0.41594 0.42219 Eigenvalues --- 0.42536 0.42974 0.43890 0.45239 0.45663 Eigenvalues --- 0.45876 0.46659 0.47020 0.47186 0.48067 Eigenvalues --- 0.48835 0.49252 0.49375 0.49765 0.50365 Eigenvalues --- 0.51595 0.51745 0.53017 0.54496 0.57119 Eigenvalues --- 0.62217 0.62780 1.27366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-6.95397025D-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= 1.62927337D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000424 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 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R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 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D102 0.01381 -0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.726366D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732518 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389830 9.349992 -0.061224 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092981 11.284484 4.951489 6 7 0 2.380359 11.051876 5.318094 7 7 0 2.220249 12.969415 4.100024 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539811 3.964048 12.103399 10 6 0 3.003849 12.093692 4.783391 11 6 0 1.024064 12.419381 4.223704 12 6 0 0.045828 10.324108 5.215891 13 6 0 0.056652 9.131727 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270195 7.079252 3.493595 16 6 0 -1.411893 7.883538 5.839437 17 6 0 -2.157584 7.392681 8.099641 18 6 0 -0.862688 7.023908 7.818929 19 6 0 2.790180 4.486665 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238645 6.219873 10.101288 22 6 0 0.645795 5.601358 10.966849 23 6 0 1.875802 5.122804 10.486940 24 6 0 2.198797 5.276642 9.130309 25 6 0 1.304631 5.896007 8.273029 26 6 0 0.169395 9.633573 2.793554 27 6 0 1.243580 9.251477 1.988599 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760945 10.509900 2.234351 32 1 0 4.070346 12.227337 4.902234 33 1 0 0.090704 12.798654 3.829353 34 1 0 1.032281 7.882797 5.316704 35 1 0 -2.099170 8.953714 4.149173 36 1 0 -2.714831 7.264420 9.016372 37 1 0 -1.179100 6.595645 10.492201 38 1 0 0.396907 5.487936 12.016530 39 1 0 3.148572 4.907455 8.758163 40 1 0 1.552448 6.009481 7.223281 41 1 0 1.997059 8.581106 2.381976 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421842 11.678351 0.572184 44 1 0 -0.907443 10.855147 5.170799 45 1 0 0.181779 9.945581 6.231837 46 1 0 -0.407543 6.442086 3.701686 47 1 0 -2.179267 6.492771 3.644796 48 1 0 -1.228695 7.381412 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390531 3.511874 5.527329 3.005355 0.000000 6 N 6.195252 4.786571 5.642123 3.102067 1.358620 7 N 7.521481 4.639833 5.517695 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553548 9 N 9.351854 12.655769 13.353236 9.107035 10.522623 10 C 7.371356 5.257157 5.601357 4.200872 2.081944 11 C 6.333112 3.419199 5.444912 4.108492 1.349967 12 C 3.972753 2.954429 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883449 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170870 2.972288 4.316165 17 C 1.712778 6.225655 9.545143 5.027331 5.968514 18 C 2.547732 6.283744 8.836648 4.141415 5.495395 19 C 8.185857 11.530427 12.433125 8.066908 9.504886 20 C 3.980545 7.573195 9.575704 4.831141 6.284406 21 C 4.689027 8.672847 10.953683 6.185117 7.344654 22 C 6.064040 9.901534 11.777619 7.072149 8.287488 23 C 6.766773 10.173407 11.375285 6.857110 8.319876 24 C 6.303004 9.258990 10.055493 5.665710 7.401320 25 C 4.991266 7.934451 9.086663 4.519700 6.333491 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642180 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537796 29 C 7.772227 3.622122 2.354021 4.941209 4.900572 30 C 6.839015 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287190 6.308312 5.978224 4.876678 3.123476 33 H 6.261987 2.781404 5.684702 4.652531 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316082 6.167301 3.358816 4.033116 36 H 2.444855 7.112510 10.621201 6.089027 6.869034 37 H 4.402770 8.686782 11.475995 6.703902 7.605725 38 H 6.756448 10.767656 12.835863 8.107757 9.165113 39 H 7.133432 9.701815 9.904212 5.828866 7.706019 40 H 4.942602 7.310854 8.057558 3.620668 5.761754 41 H 6.559473 4.515544 2.591270 2.246993 3.837709 42 H 8.803281 4.510668 2.595920 5.984755 5.857770 43 H 7.264572 2.562312 4.511242 5.760903 5.065351 44 H 3.722411 2.353768 6.364869 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261738 4.762672 5.517310 2.577103 5.221341 47 H 3.561549 4.510442 6.540256 3.914635 5.947737 48 H 4.657980 3.647269 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856032 6.720894 0.000000 9 N 9.880385 12.119896 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952666 0.000000 11 C 2.215242 1.322381 5.802420 11.828408 2.082995 12 C 2.447473 3.601515 3.330018 10.004801 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342600 6.713839 16 C 4.969038 6.487230 1.306935 8.894886 6.191882 17 C 6.459074 8.140167 2.311142 7.761824 7.728998 18 C 5.744220 7.660536 1.378913 6.863047 7.061679 19 C 8.941316 11.189120 6.481599 1.169066 10.067379 20 C 6.237571 8.344117 2.458080 5.399326 7.546450 21 C 7.286040 9.360429 3.740119 4.834659 8.561282 22 C 8.038986 10.194138 4.881402 3.513952 9.270705 23 C 7.881969 10.123272 5.089519 2.593180 9.077237 24 C 6.922375 9.191462 4.239566 3.515749 8.125021 25 C 6.039190 8.263499 2.856004 4.837378 7.312743 26 C 3.643246 4.128039 4.446670 11.409489 4.248031 27 C 3.952119 4.385779 5.226628 11.642112 4.357476 28 C 4.918927 4.777872 6.574988 12.974510 5.004460 29 C 5.552610 4.951066 7.235638 14.029523 5.518919 30 C 5.332185 4.711063 6.699509 13.846436 5.424421 31 C 4.435200 4.291558 5.366327 12.599317 4.814528 32 H 2.100168 2.148738 6.885947 10.973614 1.081388 33 H 3.241929 2.153459 6.144770 12.585962 3.145405 34 H 3.443890 5.363325 2.010190 8.228215 4.680079 35 H 5.082798 5.897936 3.324712 10.952835 6.025155 36 H 7.347316 9.004025 3.354551 7.716394 8.599029 37 H 7.700593 9.645747 4.088898 5.638207 8.961925 38 H 8.930877 11.043920 5.844187 3.493941 10.136590 39 H 7.083653 9.357095 4.875632 3.497669 8.213511 40 H 5.453524 7.657765 2.495828 5.652341 6.713960 41 H 3.856476 4.717919 4.988226 10.872137 4.372491 42 H 6.461342 5.622913 8.310417 15.045031 6.277033 43 H 6.113335 5.232335 7.451141 14.734226 6.123195 44 H 3.296974 3.924174 3.825357 10.739006 4.120956 45 H 2.625370 4.224163 2.732719 9.029416 3.830986 46 H 5.624529 7.047693 2.957848 9.607864 6.689419 47 H 6.661498 7.842824 3.453825 10.519043 7.715660 48 H 5.895608 6.772261 4.157422 11.301402 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100246 4.665223 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824863 8.918114 8.954650 8.915427 9.236508 20 C 7.604731 5.292657 5.291704 4.925257 5.461590 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596798 7.465779 7.634574 7.344875 7.855235 23 C 9.653684 7.627996 7.656016 7.542655 7.914029 24 C 8.744912 6.740538 6.597703 6.588671 6.859727 25 C 7.683109 5.526188 5.331795 5.225053 5.556329 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533141 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661643 29 C 4.505432 5.089122 4.347359 5.119209 5.140531 30 C 3.956284 4.385210 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688179 4.728253 5.888662 34 H 4.666403 2.635005 1.925440 2.499081 3.044800 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605942 5.843113 4.944191 5.711595 37 H 8.835378 6.575815 6.874485 6.320231 7.015886 38 H 10.448273 8.352276 8.609773 8.280079 8.829040 39 H 9.027950 7.177384 6.926029 7.062038 7.208182 40 H 7.096723 4.991546 4.581049 4.591884 4.798154 41 H 4.367040 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136785 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873576 7.236565 6.587199 10.638896 7.431943 28 C 6.124172 8.520644 7.937114 11.989094 8.813136 29 C 6.565299 8.951098 8.559978 13.004777 9.582454 30 C 5.851572 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507730 7.753433 32 H 7.057045 8.507903 7.740647 10.170742 8.059785 33 H 5.518750 7.246703 7.083316 11.545648 8.085259 34 H 2.499447 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337466 9.912352 7.000300 42 H 7.629593 10.017276 9.638269 14.034359 10.657041 43 H 6.491892 8.693153 8.630864 13.643548 9.852467 44 H 3.087394 4.704215 4.657573 9.628756 5.810784 45 H 2.635486 3.934286 3.485104 7.940281 4.364392 46 H 2.767035 4.827866 4.182985 8.539177 5.062357 47 H 2.709160 4.544883 4.408954 9.405558 5.572300 48 H 3.437284 5.731460 5.399260 10.211813 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953350 6.729250 27 C 8.786543 9.710288 9.469290 8.228960 7.124393 28 C 10.167528 11.096464 10.839081 9.581544 8.497248 29 C 10.895242 11.921837 11.793652 10.595612 9.433059 30 C 10.339415 11.460216 11.492284 10.391080 9.145835 31 C 8.975847 10.115791 10.201885 9.148841 7.875293 32 H 9.038097 9.613049 9.299428 8.348142 7.687469 33 H 9.095383 10.151504 10.316429 9.440596 8.298579 34 H 5.222338 6.105610 5.921185 4.764072 3.572305 35 H 6.809046 8.077985 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187211 8.812775 7.516660 6.511046 42 H 11.975128 12.993440 12.840454 11.623782 10.480671 43 H 11.045305 12.216957 12.334993 11.284166 10.008605 44 H 6.800204 7.975527 8.298648 7.513066 6.253812 45 H 5.387978 6.442664 6.650924 5.853929 4.671863 46 H 6.405685 7.389109 7.279687 6.133613 4.911916 47 H 6.747353 7.898611 8.070646 7.123010 5.823592 48 H 7.807942 8.906281 8.912275 7.802881 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137272 5.033450 5.599908 6.218226 6.294828 33 H 3.331188 4.159322 4.558569 4.299040 3.487300 34 H 3.189996 3.604749 4.990864 5.874473 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385500 9.232230 10.594552 11.206644 10.528681 38 H 10.114413 10.744325 12.131001 12.924275 12.415009 39 H 8.172408 8.265986 9.571935 10.681425 10.616889 40 H 5.888069 6.165050 7.521650 8.513249 8.321519 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134610 5.198932 4.239023 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367959 3.681515 4.792439 5.532289 5.331658 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780015 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429247 5.317580 5.221535 0.000000 35 H 2.806974 7.024716 4.436371 3.509413 0.000000 36 H 7.768309 9.359237 8.087270 5.301960 5.188678 37 H 9.148133 9.514219 9.191478 5.773451 6.829424 38 H 11.056753 10.465510 10.980448 7.143300 8.951946 39 H 9.446261 8.324574 9.793607 5.017468 8.071791 40 H 7.105983 7.098507 7.729703 2.723036 5.608295 41 H 3.368773 4.893385 4.849413 3.167185 4.476708 42 H 3.388084 6.892949 5.063732 6.928185 6.006461 43 H 2.136554 7.015329 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411618 3.244074 46 H 4.338787 7.413632 6.377343 2.599427 3.061066 47 H 4.487573 8.574617 6.704550 3.878336 2.513375 48 H 3.170199 7.589856 5.745139 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933409 10.244648 7.448319 5.499925 42 H 11.038927 12.289242 14.000288 11.671772 9.542823 43 H 9.615556 11.148972 13.137814 11.564773 9.231446 44 H 5.563129 6.821618 8.796153 8.043350 5.808978 45 H 4.830384 5.587912 7.306131 6.369215 4.284224 46 H 5.851982 6.835932 8.407983 6.369380 4.053436 47 H 5.453082 6.920829 8.816593 7.552855 5.192767 48 H 6.739348 8.086655 9.892514 8.071556 5.697264 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469728 7.181295 6.132354 1.771868 0.000000 46 H 3.478383 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074939 4.793386 4.918254 48 H 3.442180 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850354641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 0.000001 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1361. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2556 2505. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1275 225. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000602 -0.000000361 0.000001547 2 9 -0.000001366 0.000000114 0.000001296 3 9 -0.000002700 0.000000756 -0.000000922 4 8 -0.000000477 0.000000166 -0.000000388 5 7 -0.000000400 0.000000060 -0.000000017 6 7 -0.000000458 0.000000175 -0.000000712 7 7 -0.000000846 0.000000308 -0.000000391 8 7 0.000000528 -0.000000178 0.000000238 9 7 0.000003521 -0.000000460 -0.000002081 10 6 -0.000000564 0.000000398 -0.000000975 11 6 -0.000001000 0.000000045 0.000000176 12 6 -0.000000215 0.000000059 0.000000301 13 6 -0.000000625 0.000000161 0.000000137 14 6 -0.000000529 -0.000000017 0.000000731 15 6 -0.000000818 0.000000105 0.000000635 16 6 0.000000375 -0.000000236 0.000000829 17 6 0.000001345 -0.000000522 0.000001110 18 6 0.000001255 -0.000000269 0.000000298 19 6 0.000003223 -0.000000471 -0.000001621 20 6 0.000001732 -0.000000373 -0.000000090 21 6 0.000002444 -0.000000580 0.000000117 22 6 0.000002942 -0.000000605 -0.000000485 23 6 0.000002623 -0.000000396 -0.000001112 24 6 0.000002041 -0.000000277 -0.000001215 25 6 0.000001617 -0.000000263 -0.000000790 26 6 -0.000001484 0.000000292 0.000000206 27 6 -0.000001736 0.000000444 -0.000000325 28 6 -0.000002446 0.000000636 -0.000000396 29 6 -0.000002775 0.000000595 0.000000207 30 6 -0.000002361 0.000000398 0.000000768 31 6 -0.000001642 0.000000249 0.000000726 32 1 -0.000000551 0.000000333 -0.000001411 33 1 -0.000001158 0.000000187 0.000000558 34 1 -0.000000012 0.000000057 -0.000000400 35 1 -0.000000663 -0.000000058 0.000001222 36 1 0.000001815 -0.000000628 0.000001335 37 1 0.000002573 -0.000000661 0.000000514 38 1 0.000003408 -0.000000707 -0.000000386 39 1 0.000001875 -0.000000138 -0.000001762 40 1 0.000001041 -0.000000092 -0.000000870 41 1 -0.000001479 0.000000464 -0.000000816 42 1 -0.000003249 0.000000703 0.000000185 43 1 -0.000002605 0.000000399 0.000001192 44 1 -0.000000270 -0.000000089 0.000000860 45 1 0.000000266 -0.000000081 0.000000225 46 1 -0.000000698 0.000000139 0.000000129 47 1 -0.000000729 0.000000007 0.000000998 48 1 -0.000001374 0.000000210 0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003521 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000025 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 103 Trust test= 0.00D+00 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 1 Eigenvalues --- 0.00163 0.00224 0.00312 0.00589 0.00634 Eigenvalues --- 0.00724 0.00802 0.00977 0.01288 0.01529 Eigenvalues --- 0.01728 0.01836 0.01873 0.01958 0.01997 Eigenvalues --- 0.02047 0.02120 0.02130 0.02160 0.02171 Eigenvalues --- 0.02195 0.02207 0.02209 0.02217 0.02230 Eigenvalues --- 0.02240 0.02245 0.02261 0.02333 0.02418 Eigenvalues --- 0.02588 0.02878 0.03833 0.04362 0.04562 Eigenvalues --- 0.04990 0.05260 0.05334 0.05494 0.05589 Eigenvalues --- 0.05680 0.05806 0.06341 0.06755 0.06965 Eigenvalues --- 0.07803 0.08217 0.08588 0.09111 0.12223 Eigenvalues --- 0.12792 0.14869 0.14979 0.15409 0.15704 Eigenvalues --- 0.15905 0.15948 0.16001 0.16006 0.16010 Eigenvalues --- 0.16022 0.16052 0.16209 0.16400 0.17974 Eigenvalues --- 0.19041 0.19245 0.20116 0.20388 0.21335 Eigenvalues --- 0.21954 0.22157 0.22696 0.23076 0.23169 Eigenvalues --- 0.23614 0.23933 0.24720 0.24885 0.25019 Eigenvalues --- 0.25176 0.25303 0.25885 0.26522 0.26921 Eigenvalues --- 0.28703 0.29203 0.30300 0.30919 0.30986 Eigenvalues --- 0.32991 0.33283 0.33645 0.34379 0.34473 Eigenvalues --- 0.34505 0.34585 0.34801 0.35256 0.35367 Eigenvalues --- 0.35399 0.35427 0.35501 0.35515 0.35558 Eigenvalues --- 0.35905 0.35976 0.36036 0.36553 0.36872 Eigenvalues --- 0.37938 0.39064 0.39414 0.41628 0.42222 Eigenvalues --- 0.42531 0.42987 0.43896 0.45248 0.45672 Eigenvalues --- 0.45879 0.46658 0.47020 0.47185 0.48072 Eigenvalues --- 0.48821 0.49260 0.49355 0.49867 0.50372 Eigenvalues --- 0.51592 0.51763 0.53011 0.54538 0.57114 Eigenvalues --- 0.62231 0.62797 1.27374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-4.65825888D-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= 1.63198904D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000317 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 -0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A23 1.86419 0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 -0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 -0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 -0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 0.00000 0.00000 -0.00000 -0.00000 1.98707 A40 2.13953 -0.00000 0.00000 -0.00000 -0.00000 2.13953 A41 2.15658 0.00000 0.00000 0.00000 0.00000 2.15658 A42 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A43 2.10245 0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20323 -0.00000 0.00000 -0.00000 -0.00000 2.20323 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 0.00000 0.00000 -0.00000 -0.00000 2.09262 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 -0.00000 0.00000 -0.00000 -0.00000 2.09630 A58 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A59 2.08828 0.00000 0.00000 0.00000 0.00000 2.08829 A60 2.09317 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 0.00000 0.00000 -0.00000 -0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 -0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 -0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 -0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A78 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 -0.00000 0.00000 -0.00000 -0.00000 2.12053 A80 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A81 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A82 2.05418 -0.00000 0.00000 -0.00000 -0.00000 2.05418 A83 2.15122 0.00000 0.00000 0.00000 0.00000 2.15122 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12078 0.00000 0.00000 -0.00000 -0.00000 -3.12078 D5 1.21597 -0.00000 0.00000 -0.00000 -0.00000 1.21597 D6 -0.88239 0.00000 0.00000 -0.00000 -0.00000 -0.88240 D7 -2.97685 0.00000 0.00000 -0.00000 -0.00000 -2.97685 D8 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D9 3.04117 -0.00000 0.00000 0.00000 0.00000 3.04117 D10 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D11 -3.13763 0.00000 0.00000 -0.00000 -0.00000 -3.13763 D12 -3.03408 0.00000 0.00000 -0.00000 -0.00000 -3.03408 D13 0.12438 -0.00000 0.00000 -0.00000 -0.00000 0.12438 D14 -1.35391 -0.00000 0.00000 0.00000 0.00000 -1.35391 D15 2.79310 -0.00000 0.00000 0.00000 0.00000 2.79310 D16 0.75410 0.00000 0.00000 0.00000 0.00000 0.75410 D17 1.65460 0.00000 0.00000 0.00000 0.00000 1.65460 D18 -0.48158 -0.00000 0.00000 0.00000 0.00000 -0.48157 D19 -2.52057 0.00000 0.00000 0.00000 0.00000 -2.52057 D20 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D21 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D22 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D23 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D24 0.00897 0.00000 0.00000 0.00000 0.00000 0.00897 D25 3.13275 0.00000 0.00000 0.00000 0.00000 3.13275 D26 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D27 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D28 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D29 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-0.00000 -0.00000 0.01381 D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.215910D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119135 6.732515 2 9 0 -1.803773 10.940495 2.996054 3 9 0 2.389826 9.349991 -0.061228 4 8 0 1.184742 8.320881 4.460772 5 7 0 1.092983 11.284482 4.951490 6 7 0 2.380361 11.051873 5.318094 7 7 0 2.220251 12.969414 4.100028 8 7 0 -0.463667 7.306940 6.529713 9 7 0 3.539812 3.964055 12.103403 10 6 0 3.003851 12.093690 4.783392 11 6 0 1.024066 12.419380 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270196 7.079252 3.493593 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157585 7.392677 8.099639 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790180 4.486671 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219872 10.101287 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875802 5.122808 10.486942 24 6 0 2.198799 5.276646 9.130311 25 6 0 1.304632 5.896009 8.273030 26 6 0 0.169395 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988596 28 6 0 1.342938 9.736414 0.693249 29 6 0 0.407535 10.602376 0.147271 30 6 0 -0.664470 10.996175 0.941096 31 6 0 -0.760945 10.509902 2.234352 32 1 0 4.070349 12.227334 4.902234 33 1 0 0.090706 12.798654 3.829358 34 1 0 1.032282 7.882795 5.316702 35 1 0 -2.099169 8.953715 4.149173 36 1 0 -2.714833 7.264414 9.016369 37 1 0 -1.179102 6.595642 10.492199 38 1 0 0.396905 5.487936 12.016530 39 1 0 3.148575 4.907462 8.758166 40 1 0 1.552450 6.009484 7.223283 41 1 0 1.997057 8.581104 2.381972 42 1 0 0.521068 10.960455 -0.869284 43 1 0 -1.421842 11.678355 0.572186 44 1 0 -0.907440 10.855145 5.170801 45 1 0 0.181782 9.945578 6.231837 46 1 0 -0.407544 6.442086 3.701684 47 1 0 -2.179268 6.492772 3.644794 48 1 0 -1.228696 7.381413 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806425 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669830 4.235445 4.791636 0.000000 5 N 5.390533 3.511873 5.527332 3.005355 0.000000 6 N 6.195255 4.786570 5.642127 3.102068 1.358620 7 N 7.521483 4.639831 5.517701 4.776115 2.198799 8 N 2.566950 5.242648 7.467060 2.832993 4.553547 9 N 9.351854 12.655766 13.353240 9.107036 10.522617 10 C 7.371359 5.257155 5.601362 4.200873 2.081944 11 C 6.333113 3.419197 5.444917 4.108493 1.349967 12 C 3.972755 2.954428 5.855869 2.424920 1.445254 13 C 4.000770 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442615 3.834663 15 C 3.767842 3.929561 5.584691 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972288 4.316165 17 C 1.712778 6.225655 9.545144 5.027332 5.968516 18 C 2.547732 6.283743 8.836650 4.141417 5.495395 19 C 8.185857 11.530425 12.433129 8.066908 9.504881 20 C 3.980545 7.573194 9.575706 4.831142 6.284404 21 C 4.689027 8.672845 10.953685 6.185118 7.344653 22 C 6.064040 9.901532 11.777622 7.072150 8.287485 23 C 6.766773 10.173405 11.375288 6.857110 8.319871 24 C 6.303004 9.258989 10.055496 5.665710 7.401315 25 C 4.991267 7.934450 9.086665 4.519700 6.333487 26 C 5.212538 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027777 4.537798 29 C 7.772226 3.622122 2.354021 4.941210 4.900574 30 C 6.839014 2.350311 3.611551 4.792171 4.388054 31 C 5.521169 1.361283 4.067239 3.678920 3.379329 32 H 8.287192 6.308310 5.978228 4.876678 3.123476 33 H 6.261988 2.781402 5.684706 4.652532 2.134586 34 H 4.176944 4.772646 5.737397 0.973540 3.421775 35 H 2.827727 2.316083 6.167300 3.358816 4.033116 36 H 2.444855 7.112510 10.621202 6.089029 6.869036 37 H 4.402769 8.686781 11.475997 6.703904 7.605725 38 H 6.756448 10.767654 12.835866 8.107759 9.165111 39 H 7.133432 9.701813 9.904215 5.828865 7.706013 40 H 4.942602 7.310853 8.057560 3.620667 5.761750 41 H 6.559474 4.515544 2.591270 2.246994 3.837712 42 H 8.803280 4.510667 2.595920 5.984756 5.857772 43 H 7.264572 2.562312 4.511242 5.760903 5.065351 44 H 3.722412 2.353767 6.364870 3.362122 2.057698 45 H 3.608895 3.924612 6.695733 2.604274 2.064520 46 H 4.261737 4.762673 5.517309 2.577103 5.221341 47 H 3.561547 4.510444 6.540254 3.914635 5.947737 48 H 4.657978 3.647271 4.821306 3.282499 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856032 6.720893 0.000000 9 N 9.880380 12.119890 7.633396 0.000000 10 C 1.326660 1.359378 6.163302 10.952660 0.000000 11 C 2.215241 1.322381 5.802419 11.828402 2.082995 12 C 2.447473 3.601515 3.330016 10.004797 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215800 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695357 6.873499 3.149659 10.342603 6.713840 16 C 4.969038 6.487230 1.306935 8.894886 6.191882 17 C 6.459076 8.140168 2.311142 7.761823 7.729000 18 C 5.744220 7.660535 1.378913 6.863047 7.061679 19 C 8.941311 11.189115 6.481599 1.169066 10.067373 20 C 6.237570 8.344115 2.458080 5.399326 7.546448 21 C 7.286040 9.360428 3.740119 4.834658 8.561281 22 C 8.038984 10.194135 4.881402 3.513951 9.270703 23 C 7.881965 10.123267 5.089519 2.593180 9.077233 24 C 6.922370 9.191457 4.239566 3.515749 8.125016 25 C 6.039186 8.263495 2.856004 4.837378 7.312739 26 C 3.643247 4.128041 4.446671 11.409489 4.248032 27 C 3.952121 4.385783 5.226629 11.642114 4.357479 28 C 4.918930 4.777877 6.574989 12.974513 5.004464 29 C 5.552612 4.951070 7.235638 14.029524 5.518922 30 C 5.332186 4.711065 6.699509 13.846436 5.424423 31 C 4.435200 4.291559 5.366327 12.599317 4.814528 32 H 2.100168 2.148738 6.885947 10.973608 1.081388 33 H 3.241929 2.153459 6.144768 12.585956 3.145405 34 H 3.443890 5.363326 2.010191 8.228216 4.680079 35 H 5.082798 5.897936 3.324712 10.952835 6.025155 36 H 7.347319 9.004026 3.354551 7.716394 8.599032 37 H 7.700594 9.645747 4.088898 5.638207 8.961926 38 H 8.930876 11.043917 5.844187 3.493941 10.136589 39 H 7.083646 9.357089 4.875632 3.497669 8.213504 40 H 5.453519 7.657761 2.495828 5.652341 6.713955 41 H 3.856479 4.717923 4.988228 10.872141 4.372495 42 H 6.461345 5.622917 8.310417 15.045033 6.277036 43 H 6.113335 5.232336 7.451140 14.734225 6.123195 44 H 3.296974 3.924174 3.825355 10.739001 4.120956 45 H 2.625370 4.224163 2.732717 9.029411 3.830986 46 H 5.624530 7.047695 2.957849 9.607868 6.689420 47 H 6.661498 7.842825 3.453826 10.519047 7.715660 48 H 5.895608 6.772263 4.157422 11.301405 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100247 4.665225 4.790985 3.907863 4.701208 18 C 6.752526 4.300294 4.268138 3.664742 4.344841 19 C 10.824857 8.918110 8.954649 8.915428 9.236511 20 C 7.604729 5.292655 5.291704 4.925258 5.461591 21 C 8.635641 6.386921 6.566386 6.147953 6.742718 22 C 9.596795 7.465776 7.634574 7.344875 7.855236 23 C 9.653680 7.627993 7.656015 7.542656 7.914032 24 C 8.744907 6.740534 6.597702 6.588672 6.859730 25 C 7.683105 5.526185 5.331795 5.225053 5.556331 26 C 3.246002 2.521869 1.519405 2.531644 3.014471 27 C 3.883236 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741536 3.805401 4.755037 4.661642 29 C 4.505435 5.089123 4.347359 5.119208 5.140531 30 C 3.956287 4.385211 3.843009 4.429215 4.714280 31 C 3.284800 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666403 2.635005 1.925440 2.499082 3.044800 35 H 4.665940 2.759871 2.164427 1.094640 2.151881 36 H 7.970110 5.605944 5.843114 4.944191 5.711594 37 H 8.835377 6.575815 6.874485 6.320231 7.015886 38 H 10.448270 8.352274 8.609774 8.280079 8.829041 39 H 9.027944 7.177379 6.926028 7.062039 7.208186 40 H 7.096719 4.991541 4.581048 4.591885 4.798158 41 H 4.367043 3.856999 2.731054 3.843269 3.763802 42 H 5.321657 6.136786 5.430822 6.169833 6.107951 43 H 4.457038 5.054903 4.690579 5.111397 5.450629 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806148 24 C 5.537403 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212166 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587200 10.638898 7.431944 28 C 6.124172 8.520644 7.937115 11.989096 8.813137 29 C 6.565298 8.951099 8.559979 13.004778 9.582454 30 C 5.851571 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507729 7.753432 32 H 7.057045 8.507906 7.740648 10.170737 8.059784 33 H 5.518749 7.246703 7.083315 11.545643 8.085256 34 H 2.499448 4.261480 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705002 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631603 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912355 7.000303 42 H 7.629593 10.017276 9.638269 14.034360 10.657042 43 H 6.491892 8.693152 8.630864 13.643547 9.852467 44 H 3.087394 4.704215 4.657572 9.628751 5.810782 45 H 2.635486 3.934288 3.485103 7.940276 4.364389 46 H 2.767035 4.827865 4.182986 8.539181 5.062359 47 H 2.709160 4.544881 4.408954 9.405562 5.572302 48 H 3.437284 5.731459 5.399260 10.211816 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729250 27 C 8.786545 9.710290 9.469292 8.228961 7.124394 28 C 10.167529 11.096466 10.839083 9.581546 8.497250 29 C 10.895243 11.921838 11.793654 10.595613 9.433060 30 C 10.339415 11.460216 11.492284 10.391080 9.145835 31 C 8.975847 10.115790 10.201885 9.148841 7.875293 32 H 9.038097 9.613047 9.299424 8.348137 7.687465 33 H 9.095380 10.151501 10.316424 9.440591 8.298575 34 H 5.222339 6.105611 5.921185 4.764072 3.572305 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146581 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376253 9.187215 8.812778 7.516662 6.511048 42 H 11.975129 12.993441 12.840455 11.623784 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800201 7.975524 8.298643 7.513061 6.253808 45 H 5.387976 6.442661 6.650919 5.853924 4.671859 46 H 6.405687 7.389112 7.279690 6.133617 4.911919 47 H 6.747354 7.898613 8.070649 7.123014 5.823595 48 H 7.807943 8.906283 8.912278 7.802884 6.527035 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137272 5.033453 5.599912 6.218229 6.294829 33 H 3.331189 4.159326 4.558573 4.299044 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001686 4.064697 36 H 7.256385 8.307047 9.583873 9.977578 9.129077 37 H 8.385501 9.232232 10.594554 11.206644 10.528680 38 H 10.114414 10.744327 12.131003 12.924276 12.415009 39 H 8.172408 8.265988 9.571938 10.681426 10.616889 40 H 5.888070 6.165051 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198933 4.239024 45 H 3.452433 4.428801 5.662861 6.124075 5.460022 46 H 3.367959 3.681514 4.792438 5.532289 5.331659 47 H 4.013161 4.697799 5.624835 5.984402 5.466739 48 H 2.673780 3.133151 3.901838 4.280964 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317580 5.221535 0.000000 35 H 2.806974 7.024716 4.436372 3.509413 0.000000 36 H 7.768309 9.359240 8.087270 5.301962 5.188678 37 H 9.148133 9.514221 9.191476 5.773453 6.829423 38 H 11.056752 10.465509 10.980444 7.143301 8.951945 39 H 9.446260 8.324567 9.793602 5.017467 8.071791 40 H 7.105982 7.098503 7.729699 2.723035 5.608295 41 H 3.368773 4.893389 4.849416 3.167186 4.476708 42 H 3.388084 6.892953 5.063737 6.928185 6.006460 43 H 2.136554 7.015330 3.761919 6.552818 4.547226 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338788 7.413632 6.377344 2.599428 3.061066 47 H 4.487574 8.574618 6.704551 3.878336 2.513375 48 H 3.170201 7.589857 5.745141 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933412 10.244652 7.448321 5.499927 42 H 11.038927 12.289242 14.000289 11.671774 9.542824 43 H 9.615556 11.148971 13.137813 11.564773 9.231446 44 H 5.563130 6.821617 8.796150 8.043344 5.808974 45 H 4.830387 5.587912 7.306129 6.369208 4.284219 46 H 5.851981 6.835933 8.407985 6.369385 4.053440 47 H 5.453080 6.920829 8.816594 7.552860 5.192771 48 H 6.739347 8.086655 9.892515 8.071560 5.697267 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207604 4.699951 0.000000 45 H 4.469729 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493976 6.183936 4.677958 4.361586 47 H 4.837101 6.901370 6.074939 4.793386 4.918253 48 H 3.442178 5.181586 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420620 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849128791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2623 434. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2923 901. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000506 -0.000000363 0.000001524 2 9 -0.000001318 0.000000065 0.000001261 3 9 -0.000002670 0.000000730 -0.000000950 4 8 -0.000000511 0.000000167 -0.000000399 5 7 -0.000000291 0.000000052 -0.000000030 6 7 -0.000000658 0.000000181 -0.000000819 7 7 -0.000000855 0.000000400 -0.000000484 8 7 0.000000494 -0.000000102 0.000000251 9 7 0.000003522 -0.000000438 -0.000002105 10 6 -0.000000497 0.000000325 -0.000000897 11 6 -0.000001084 -0.000000091 0.000000227 12 6 -0.000000111 0.000000166 0.000000352 13 6 -0.000000678 0.000000172 0.000000179 14 6 -0.000000461 0.000000046 0.000000688 15 6 -0.000000849 0.000000086 0.000000610 16 6 0.000000487 -0.000000320 0.000000883 17 6 0.000001368 -0.000000471 0.000001166 18 6 0.000001282 -0.000000311 0.000000139 19 6 0.000003109 -0.000000429 -0.000001685 20 6 0.000001701 -0.000000361 -0.000000113 21 6 0.000002443 -0.000000604 0.000000206 22 6 0.000003066 -0.000000647 -0.000000533 23 6 0.000002674 -0.000000430 -0.000001084 24 6 0.000002015 -0.000000295 -0.000001067 25 6 0.000001685 -0.000000267 -0.000000820 26 6 -0.000001465 0.000000336 0.000000235 27 6 -0.000001796 0.000000425 -0.000000235 28 6 -0.000002395 0.000000626 -0.000000402 29 6 -0.000002817 0.000000654 0.000000194 30 6 -0.000002396 0.000000385 0.000000860 31 6 -0.000001674 0.000000231 0.000000720 32 1 -0.000000524 0.000000369 -0.000001389 33 1 -0.000001094 0.000000194 0.000000580 34 1 -0.000000004 0.000000086 -0.000000458 35 1 -0.000000671 -0.000000051 0.000001234 36 1 0.000001804 -0.000000625 0.000001357 37 1 0.000002560 -0.000000650 0.000000505 38 1 0.000003401 -0.000000698 -0.000000415 39 1 0.000001840 -0.000000128 -0.000001774 40 1 0.000001031 -0.000000092 -0.000000876 41 1 -0.000001463 0.000000440 -0.000000789 42 1 -0.000003238 0.000000703 0.000000163 43 1 -0.000002591 0.000000386 0.000001193 44 1 -0.000000323 -0.000000088 0.000000871 45 1 0.000000236 -0.000000101 0.000000163 46 1 -0.000000695 0.000000136 0.000000130 47 1 -0.000000725 -0.000000002 0.000000991 48 1 -0.000001371 0.000000201 0.000000645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003522 RMS 0.000001158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000046 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 104 Trust test= 0.00D+00 RLast= 7.24D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 1 Eigenvalues --- 0.00163 0.00223 0.00316 0.00589 0.00633 Eigenvalues --- 0.00723 0.00799 0.00973 0.01279 0.01528 Eigenvalues --- 0.01727 0.01836 0.01873 0.01958 0.01996 Eigenvalues --- 0.02047 0.02120 0.02130 0.02160 0.02171 Eigenvalues --- 0.02195 0.02207 0.02209 0.02217 0.02230 Eigenvalues --- 0.02240 0.02245 0.02261 0.02332 0.02418 Eigenvalues --- 0.02588 0.02879 0.03832 0.04363 0.04565 Eigenvalues --- 0.04989 0.05258 0.05335 0.05493 0.05590 Eigenvalues --- 0.05679 0.05807 0.06350 0.06743 0.06973 Eigenvalues --- 0.07796 0.08203 0.08587 0.09116 0.12227 Eigenvalues --- 0.12804 0.14883 0.14986 0.15410 0.15703 Eigenvalues --- 0.15904 0.15945 0.15998 0.16006 0.16009 Eigenvalues --- 0.16024 0.16052 0.16214 0.16398 0.17984 Eigenvalues --- 0.19051 0.19250 0.20118 0.20378 0.21345 Eigenvalues --- 0.21955 0.22157 0.22709 0.23075 0.23160 Eigenvalues --- 0.23606 0.23937 0.24719 0.24886 0.25027 Eigenvalues --- 0.25174 0.25295 0.25871 0.26521 0.26902 Eigenvalues --- 0.28676 0.29271 0.30303 0.30903 0.31004 Eigenvalues --- 0.32991 0.33314 0.33655 0.34374 0.34474 Eigenvalues --- 0.34496 0.34585 0.34785 0.35258 0.35364 Eigenvalues --- 0.35399 0.35433 0.35502 0.35516 0.35560 Eigenvalues --- 0.35907 0.35981 0.36045 0.36568 0.36883 Eigenvalues --- 0.37947 0.39031 0.39433 0.41709 0.42220 Eigenvalues --- 0.42500 0.42991 0.43885 0.45263 0.45682 Eigenvalues --- 0.45975 0.46659 0.47022 0.47184 0.48102 Eigenvalues --- 0.48836 0.49245 0.49358 0.50130 0.50384 Eigenvalues --- 0.51594 0.51831 0.52999 0.54608 0.57108 Eigenvalues --- 0.62253 0.62831 1.27387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.29101181D-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= 1.63272647D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000333 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76613 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.044814D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890279 8.119135 6.732517 2 9 0 -1.803776 10.940493 2.996050 3 9 0 2.389829 9.349991 -0.061225 4 8 0 1.184741 8.320884 4.460774 5 7 0 1.092982 11.284484 4.951490 6 7 0 2.380358 11.051875 5.318099 7 7 0 2.220255 12.969412 4.100028 8 7 0 -0.463667 7.306941 6.529714 9 7 0 3.539813 3.964051 12.103399 10 6 0 3.003851 12.093690 4.783398 11 6 0 1.024069 12.419380 4.223704 12 6 0 0.045828 10.324109 5.215890 13 6 0 0.056651 9.131728 4.223250 14 6 0 -1.257236 8.303655 4.407637 15 6 0 -1.270197 7.079253 3.493594 16 6 0 -1.411893 7.883538 5.839437 17 6 0 -2.157584 7.392678 8.099641 18 6 0 -0.862688 7.023907 7.818928 19 6 0 2.790181 4.486668 11.374263 20 6 0 0.071713 6.376193 8.740875 21 6 0 -0.238645 6.219872 10.101287 22 6 0 0.645796 5.601358 10.966848 23 6 0 1.875803 5.122806 10.486940 24 6 0 2.198799 5.276644 9.130309 25 6 0 1.304632 5.896009 8.273029 26 6 0 0.169394 9.633573 2.793553 27 6 0 1.243578 9.251477 1.988598 28 6 0 1.342940 9.736413 0.693250 29 6 0 0.407536 10.602373 0.147270 30 6 0 -0.664471 10.996172 0.941094 31 6 0 -0.760946 10.509899 2.234349 32 1 0 4.070348 12.227334 4.902244 33 1 0 0.090710 12.798654 3.829350 34 1 0 1.032281 7.882799 5.316704 35 1 0 -2.099171 8.953715 4.149174 36 1 0 -2.714832 7.264415 9.016370 37 1 0 -1.179100 6.595643 10.492200 38 1 0 0.396908 5.487936 12.016530 39 1 0 3.148574 4.907459 8.758164 40 1 0 1.552450 6.009483 7.223281 41 1 0 1.997058 8.581106 2.381976 42 1 0 0.521070 10.960451 -0.869285 43 1 0 -1.421843 11.678349 0.572182 44 1 0 -0.907443 10.855149 5.170797 45 1 0 0.181776 9.945582 6.231837 46 1 0 -0.407544 6.442088 3.701684 47 1 0 -2.179268 6.492772 3.644796 48 1 0 -1.228699 7.381414 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806426 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791635 0.000000 5 N 5.390534 3.511877 5.527331 3.005353 0.000000 6 N 6.195252 4.786574 5.642129 3.102067 1.358620 7 N 7.521485 4.639839 5.517698 4.776112 2.198799 8 N 2.566950 5.242649 7.467058 2.832991 4.553547 9 N 9.351854 12.655769 13.353235 9.107035 10.522620 10 C 7.371358 5.257162 5.601364 4.200870 2.081944 11 C 6.333117 3.419203 5.444912 4.108490 1.349967 12 C 3.972756 2.954429 5.855868 2.424920 1.445254 13 C 4.000770 2.870337 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767843 3.929558 5.584691 2.916128 5.039250 16 C 1.743193 4.193256 7.170870 2.972287 4.316165 17 C 1.712778 6.225657 9.545143 5.027331 5.968516 18 C 2.547732 6.283745 8.836648 4.141415 5.495395 19 C 8.185856 11.530427 12.433124 8.066907 9.504883 20 C 3.980545 7.573196 9.575703 4.831141 6.284405 21 C 4.689027 8.672848 10.953682 6.185117 7.344653 22 C 6.064040 9.901535 11.777618 7.072149 8.287486 23 C 6.766773 10.173407 11.375284 6.857110 8.319873 24 C 6.303005 9.258991 10.055492 5.665710 7.401317 25 C 4.991267 7.934452 9.086662 4.519700 6.333489 26 C 5.212538 2.375383 3.627741 2.352382 2.869705 27 C 6.393414 3.626858 2.350610 2.642180 3.596460 28 C 7.550395 4.080994 1.347045 4.027776 4.537798 29 C 7.772228 3.622122 2.354022 4.941209 4.900575 30 C 6.839016 2.350310 3.611551 4.792170 4.388057 31 C 5.521170 1.361283 4.067239 3.678920 3.379332 32 H 8.287190 6.308317 5.978233 4.876677 3.123476 33 H 6.261994 2.781407 5.684699 4.652528 2.134586 34 H 4.176943 4.772646 5.737395 0.973540 3.421773 35 H 2.827727 2.316082 6.167302 3.358816 4.033117 36 H 2.444855 7.112513 10.621202 6.089028 6.869036 37 H 4.402769 8.686784 11.475995 6.703902 7.605725 38 H 6.756448 10.767657 12.835862 8.107757 9.165112 39 H 7.133432 9.701816 9.904211 5.828866 7.706016 40 H 4.942602 7.310854 8.057557 3.620668 5.761752 41 H 6.559473 4.515543 2.591270 2.246992 3.837709 42 H 8.803282 4.510667 2.595920 5.984755 5.857773 43 H 7.264574 2.562311 4.511242 5.760902 5.065354 44 H 3.722416 2.353768 6.364869 3.362122 2.057698 45 H 3.608893 3.924612 6.695733 2.604274 2.064519 46 H 4.261738 4.762670 5.517307 2.577103 5.221340 47 H 3.561546 4.510442 6.540255 3.914635 5.947737 48 H 4.657978 3.647267 4.821308 3.282501 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856028 6.720892 0.000000 9 N 9.880378 12.119889 7.633396 0.000000 10 C 1.326660 1.359378 6.163299 10.952657 0.000000 11 C 2.215241 1.322381 5.802419 11.828404 2.082995 12 C 2.447472 3.601515 3.330018 10.004802 3.473955 13 C 3.207065 4.407287 2.986696 10.046594 4.215800 14 C 4.649058 5.827251 2.475156 10.053287 5.715105 15 C 5.695357 6.873499 3.149659 10.342602 6.713840 16 C 4.969036 6.487230 1.306935 8.894886 6.191881 17 C 6.459072 8.140169 2.311142 7.761823 7.728997 18 C 5.744216 7.660535 1.378913 6.863047 7.061676 19 C 8.941310 11.189114 6.481599 1.169066 10.067370 20 C 6.237566 8.344114 2.458080 5.399325 7.546445 21 C 7.286035 9.360427 3.740119 4.834658 8.561277 22 C 8.038980 10.194134 4.881402 3.513951 9.270699 23 C 7.881963 10.123267 5.089520 2.593180 9.077230 24 C 6.922369 9.191456 4.239567 3.515748 8.125014 25 C 6.039184 8.263495 2.856005 4.837378 7.312737 26 C 3.643250 4.128041 4.446670 11.409488 4.248035 27 C 3.952123 4.385781 5.226627 11.642111 4.357481 28 C 4.918933 4.777876 6.574987 12.974510 5.004467 29 C 5.552616 4.951072 7.235637 14.029522 5.518927 30 C 5.332191 4.711070 6.699508 13.846436 5.424429 31 C 4.435205 4.291564 5.366327 12.599317 4.814534 32 H 2.100168 2.148739 6.885943 10.973602 1.081388 33 H 3.241928 2.153459 6.144770 12.585960 3.145405 34 H 3.443887 5.363322 2.010190 8.228215 4.680076 35 H 5.082798 5.897938 3.324712 10.952835 6.025157 36 H 7.347314 9.004027 3.354551 7.716393 8.599029 37 H 7.700588 9.645746 4.088898 5.638207 8.961920 38 H 8.930871 11.043916 5.844187 3.493941 10.136584 39 H 7.083646 9.357089 4.875633 3.497669 8.213502 40 H 5.453519 7.657760 2.495829 5.652340 6.713953 41 H 3.856480 4.717918 4.988225 10.872137 4.372494 42 H 6.461349 5.622920 8.310416 15.045031 6.277042 43 H 6.113341 5.232343 7.451140 14.734225 6.123203 44 H 3.296973 3.924174 3.825359 10.739008 4.120956 45 H 2.625369 4.224163 2.732719 9.029417 3.830985 46 H 5.624529 7.047692 2.957849 9.607867 6.689419 47 H 6.661498 7.842825 3.453825 10.519044 7.715661 48 H 5.895610 6.772263 4.157422 11.301404 6.752256 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427032 1.551523 0.000000 14 C 4.709286 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396143 2.910352 2.515285 1.500156 2.483934 17 C 7.100249 4.665226 4.790985 3.907863 4.701208 18 C 6.752527 4.300296 4.268137 3.664741 4.344841 19 C 10.824859 8.918114 8.954650 8.915428 9.236510 20 C 7.604730 5.292658 5.291704 4.925258 5.461590 21 C 8.635643 6.386924 6.566386 6.147953 6.742717 22 C 9.596797 7.465780 7.634574 7.344875 7.855236 23 C 9.653682 7.627997 7.656016 7.542656 7.914031 24 C 8.744909 6.740539 6.597704 6.588672 6.859729 25 C 7.683106 5.526189 5.331796 5.225053 5.556330 26 C 3.246000 2.521869 1.519405 2.531644 3.014470 27 C 3.883232 3.605629 2.533141 3.606132 3.647278 28 C 4.445682 4.741535 3.805401 4.755037 4.661642 29 C 4.505434 5.089122 4.347359 5.119209 5.140530 30 C 3.956288 4.385211 3.843009 4.429214 4.714278 31 C 3.284802 3.094347 2.554124 3.136399 3.689765 32 H 3.126838 4.462891 5.114056 6.634986 7.550394 33 H 1.081907 2.836878 3.688178 4.728254 5.888662 34 H 4.666400 2.635005 1.925440 2.499082 3.044802 35 H 4.665942 2.759870 2.164427 1.094640 2.151881 36 H 7.970113 5.605946 5.843114 4.944191 5.711594 37 H 8.835378 6.575816 6.874485 6.320231 7.015886 38 H 10.448272 8.352277 8.609774 8.280079 8.829040 39 H 9.027946 7.177384 6.926029 7.062039 7.208184 40 H 7.096720 4.991546 4.581050 4.591885 4.798157 41 H 4.367038 3.856998 2.731054 3.843269 3.763803 42 H 5.321656 6.136786 5.430822 6.169834 6.107950 43 H 4.457042 5.054903 4.690578 5.111397 5.450627 44 H 2.659801 1.092136 2.190320 2.686055 4.147528 45 H 3.295714 1.092663 2.170814 2.845063 4.221616 46 H 6.168471 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169644 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226876 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499013 3.714599 1.404094 22 C 5.977690 4.391884 3.769426 2.450899 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806148 24 C 5.537403 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485084 3.716282 1.403406 26 C 3.852337 6.212166 5.755862 10.343488 6.781644 27 C 4.873576 7.236566 6.587198 10.638895 7.431942 28 C 6.124172 8.520644 7.937113 11.989093 8.813135 29 C 6.565299 8.951099 8.559978 13.004777 9.582454 30 C 5.851572 8.152260 7.944985 12.773382 9.095205 31 C 4.507567 6.787437 6.584073 11.507730 7.753433 32 H 7.057043 8.507901 7.740642 10.170731 8.059778 33 H 5.518752 7.246708 7.083319 11.545647 8.085261 34 H 2.499447 4.261478 3.254186 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218592 6.601568 2.937629 37 H 4.833329 2.705002 2.725786 4.580502 2.163292 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409480 40 H 3.770204 4.055316 2.686400 4.591470 2.151778 41 H 4.905261 7.166945 6.337466 9.912351 7.000300 42 H 7.629593 10.017276 9.638268 14.034358 10.657041 43 H 6.491892 8.693154 8.630865 13.643548 9.852468 44 H 3.087397 4.704220 4.657577 9.628757 5.810787 45 H 2.635486 3.934288 3.485104 7.940282 4.364393 46 H 2.767035 4.827866 4.182986 8.539179 5.062359 47 H 2.709159 4.544881 4.408953 9.405559 5.572300 48 H 3.437284 5.731459 5.399260 10.211815 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729250 27 C 8.786543 9.710288 9.469290 8.228959 7.124392 28 C 10.167528 11.096463 10.839080 9.581544 8.497247 29 C 10.895243 11.921837 11.793652 10.595612 9.433059 30 C 10.339415 11.460217 11.492284 10.391080 9.145835 31 C 8.975848 10.115792 10.201886 9.148842 7.875294 32 H 9.038089 9.613040 9.299418 8.348132 7.687461 33 H 9.095385 10.151506 10.316429 9.440595 8.298578 34 H 5.222338 6.105610 5.921185 4.764072 3.572305 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146581 1.084731 2.158726 3.409065 3.873537 39 H 3.872940 3.409352 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187211 8.812774 7.516659 6.511045 42 H 11.975129 12.993440 12.840454 11.623782 10.480670 43 H 11.045306 12.216957 12.334993 11.284166 10.008605 44 H 6.800207 7.975530 8.298650 7.513068 6.253814 45 H 5.387979 6.442665 6.650925 5.853930 4.671864 46 H 6.405687 7.389111 7.279689 6.133616 4.911919 47 H 6.747353 7.898611 8.070647 7.123011 5.823592 48 H 7.807943 8.906283 8.912277 7.802883 6.527035 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446142 2.789602 2.382880 1.390838 0.000000 31 C 1.395059 2.379525 2.720222 2.393700 1.385019 32 H 5.137276 5.033456 5.599917 6.218236 6.294838 33 H 3.331186 4.159319 4.558566 4.299039 3.487300 34 H 3.189996 3.604749 4.990863 5.874473 5.631876 35 H 2.728791 3.991331 4.940056 5.001688 4.064698 36 H 7.256385 8.307046 9.583873 9.977579 9.129079 37 H 8.385500 9.232230 10.594552 11.206644 10.528681 38 H 10.114414 10.744324 12.131001 12.924276 12.415010 39 H 8.172408 8.265986 9.571935 10.681424 10.616888 40 H 5.888069 6.165049 7.521649 8.513248 8.321519 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881512 4.162337 5.134610 5.198931 4.239022 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367957 3.681512 4.792436 5.532286 5.331655 47 H 4.013161 4.697800 5.624836 5.984402 5.466738 48 H 2.673780 3.133153 3.901839 4.280964 3.955180 31 32 33 34 35 31 C 0.000000 32 H 5.780021 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429247 5.317576 5.221533 0.000000 35 H 2.806975 7.024718 4.436374 3.509413 0.000000 36 H 7.768311 9.359234 8.087277 5.301960 5.188678 37 H 9.148134 9.514213 9.191481 5.773451 6.829423 38 H 11.056753 10.465501 10.980449 7.143300 8.951945 39 H 9.446261 8.324563 9.793605 5.017468 8.071791 40 H 7.105983 7.098499 7.729702 2.723036 5.608296 41 H 3.368773 4.893389 4.849409 3.167185 4.476709 42 H 3.388084 6.892961 5.063731 6.928185 6.006462 43 H 2.136554 7.015339 3.761920 6.552818 4.547227 44 H 2.960301 5.170436 2.563786 3.552279 2.465640 45 H 4.145731 4.700553 3.730985 2.411618 3.244072 46 H 4.338785 7.413631 6.377342 2.599429 3.061066 47 H 4.487573 8.574618 6.704551 3.878337 2.513375 48 H 3.170198 7.589860 5.745139 3.689992 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673302 2.456501 0.000000 39 H 6.324670 4.958388 4.304134 0.000000 40 H 4.795802 4.300091 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448318 5.499924 42 H 11.038928 12.289242 14.000288 11.671772 9.542822 43 H 9.615558 11.148973 13.137814 11.564773 9.231446 44 H 5.563135 6.821622 8.796156 8.043351 5.808980 45 H 4.830386 5.587913 7.306132 6.369216 4.284225 46 H 5.851982 6.835934 8.407985 6.369384 4.053439 47 H 5.453079 6.920828 8.816592 7.552857 5.192768 48 H 6.739347 8.086655 9.892515 8.071560 5.697266 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624383 6.207603 4.699950 0.000000 45 H 4.469728 7.181296 6.132354 1.771868 0.000000 46 H 3.478382 6.493973 6.183933 4.677959 4.361587 47 H 4.837102 6.901370 6.074938 4.793387 4.918253 48 H 3.442181 5.181585 4.690899 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420619 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849082868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3198 2671. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 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 0.000000737 -0.000000399 0.000001541 2 9 -0.000001483 0.000000160 0.000001362 3 9 -0.000002812 0.000000799 -0.000000840 4 8 -0.000000409 0.000000181 -0.000000453 5 7 -0.000000569 0.000000145 -0.000000056 6 7 0.000000075 0.000000082 -0.000000584 7 7 -0.000001103 0.000000076 -0.000000298 8 7 0.000000704 -0.000000269 0.000000309 9 7 0.000003568 -0.000000489 -0.000002037 10 6 -0.000000709 0.000000416 -0.000001001 11 6 -0.000000748 0.000000525 -0.000000086 12 6 -0.000000376 -0.000000133 0.000000306 13 6 -0.000000610 0.000000021 0.000000210 14 6 -0.000000526 -0.000000052 0.000000763 15 6 -0.000000827 0.000000116 0.000000644 16 6 0.000000066 -0.000000049 0.000000653 17 6 0.000001374 -0.000000510 0.000001024 18 6 0.000001229 -0.000000361 0.000000641 19 6 0.000003488 -0.000000660 -0.000001356 20 6 0.000001776 -0.000000396 -0.000000059 21 6 0.000002380 -0.000000484 -0.000000173 22 6 0.000002615 -0.000000471 -0.000000381 23 6 0.000002605 -0.000000361 -0.000001240 24 6 0.000002090 -0.000000221 -0.000001551 25 6 0.000001413 -0.000000177 -0.000000737 26 6 -0.000001333 0.000000215 0.000000226 27 6 -0.000001616 0.000000447 -0.000000527 28 6 -0.000002430 0.000000594 -0.000000330 29 6 -0.000002674 0.000000529 0.000000220 30 6 -0.000002338 0.000000443 0.000000627 31 6 -0.000001753 0.000000345 0.000000712 32 1 -0.000000616 0.000000304 -0.000001409 33 1 -0.000001138 0.000000128 0.000000586 34 1 -0.000000045 0.000000044 -0.000000355 35 1 -0.000000673 -0.000000031 0.000001215 36 1 0.000001849 -0.000000625 0.000001292 37 1 0.000002626 -0.000000691 0.000000527 38 1 0.000003416 -0.000000736 -0.000000278 39 1 0.000001945 -0.000000175 -0.000001751 40 1 0.000001063 -0.000000104 -0.000000864 41 1 -0.000001516 0.000000484 -0.000000809 42 1 -0.000003263 0.000000704 0.000000201 43 1 -0.000002623 0.000000408 0.000001202 44 1 -0.000000348 -0.000000033 0.000000849 45 1 0.000000288 -0.000000112 0.000000319 46 1 -0.000000677 0.000000127 0.000000136 47 1 -0.000000724 0.000000019 0.000001003 48 1 -0.000001369 0.000000222 0.000000608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003568 RMS 0.000001159 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 0.000000060 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 105 DE= 2.27D-11 DEPred=-1.04D-12 R=-2.18D+01 Trust test=-2.18D+01 RLast= 1.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00163 0.00223 0.00312 0.00587 0.00632 Eigenvalues --- 0.00722 0.00798 0.00975 0.01286 0.01527 Eigenvalues --- 0.01726 0.01837 0.01871 0.01956 0.01996 Eigenvalues --- 0.02047 0.02120 0.02130 0.02160 0.02171 Eigenvalues --- 0.02195 0.02207 0.02209 0.02217 0.02230 Eigenvalues --- 0.02240 0.02245 0.02262 0.02332 0.02416 Eigenvalues --- 0.02593 0.02879 0.03830 0.04361 0.04560 Eigenvalues --- 0.04988 0.05260 0.05333 0.05492 0.05590 Eigenvalues --- 0.05679 0.05808 0.06341 0.06748 0.06966 Eigenvalues --- 0.07806 0.08194 0.08588 0.09113 0.12231 Eigenvalues --- 0.12803 0.14880 0.14980 0.15406 0.15701 Eigenvalues --- 0.15899 0.15945 0.15996 0.16006 0.16009 Eigenvalues --- 0.16025 0.16053 0.16217 0.16401 0.17981 Eigenvalues --- 0.19062 0.19232 0.20061 0.20390 0.21345 Eigenvalues --- 0.21956 0.22153 0.22693 0.23084 0.23162 Eigenvalues --- 0.23604 0.23943 0.24718 0.24890 0.25019 Eigenvalues --- 0.25181 0.25281 0.25856 0.26542 0.26914 Eigenvalues --- 0.28671 0.29178 0.30298 0.30904 0.31019 Eigenvalues --- 0.32989 0.33327 0.33629 0.34382 0.34474 Eigenvalues --- 0.34502 0.34587 0.34803 0.35265 0.35364 Eigenvalues --- 0.35400 0.35442 0.35501 0.35517 0.35564 Eigenvalues --- 0.35937 0.35989 0.36030 0.36585 0.36890 Eigenvalues --- 0.37952 0.39088 0.39416 0.41601 0.42237 Eigenvalues --- 0.42547 0.43017 0.43874 0.45264 0.45665 Eigenvalues --- 0.45835 0.46658 0.47026 0.47180 0.48080 Eigenvalues --- 0.48803 0.49282 0.49325 0.49953 0.50372 Eigenvalues --- 0.51596 0.51819 0.52997 0.54554 0.57107 Eigenvalues --- 0.62248 0.62800 1.27378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.24834728D-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= 1.63184690D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000300 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76613 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.606032D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119136 6.732516 2 9 0 -1.803773 10.940495 2.996053 3 9 0 2.389826 9.349992 -0.061227 4 8 0 1.184742 8.320881 4.460772 5 7 0 1.092983 11.284482 4.951490 6 7 0 2.380361 11.051873 5.318095 7 7 0 2.220251 12.969413 4.100027 8 7 0 -0.463667 7.306940 6.529713 9 7 0 3.539812 3.964054 12.103402 10 6 0 3.003851 12.093690 4.783393 11 6 0 1.024066 12.419380 4.223707 12 6 0 0.045830 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303654 4.407636 15 6 0 -1.270196 7.079252 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157585 7.392678 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790181 4.486670 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219872 10.101287 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875802 5.122808 10.486941 24 6 0 2.198799 5.276646 9.130310 25 6 0 1.304632 5.896009 8.273030 26 6 0 0.169395 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988596 28 6 0 1.342939 9.736414 0.693249 29 6 0 0.407535 10.602376 0.147271 30 6 0 -0.664470 10.996175 0.941096 31 6 0 -0.760945 10.509901 2.234351 32 1 0 4.070348 12.227334 4.902235 33 1 0 0.090706 12.798654 3.829356 34 1 0 1.032281 7.882794 5.316702 35 1 0 -2.099170 8.953715 4.149172 36 1 0 -2.714833 7.264416 9.016369 37 1 0 -1.179102 6.595642 10.492200 38 1 0 0.396906 5.487937 12.016530 39 1 0 3.148575 4.907461 8.758165 40 1 0 1.552449 6.009483 7.223282 41 1 0 1.997058 8.581104 2.381972 42 1 0 0.521069 10.960455 -0.869284 43 1 0 -1.421842 11.678354 0.572186 44 1 0 -0.907441 10.855145 5.170801 45 1 0 0.181781 9.945578 6.231837 46 1 0 -0.407544 6.442085 3.701685 47 1 0 -2.179268 6.492772 3.644794 48 1 0 -1.228695 7.381412 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669830 4.235446 4.791636 0.000000 5 N 5.390532 3.511873 5.527332 3.005355 0.000000 6 N 6.195253 4.786570 5.642127 3.102068 1.358620 7 N 7.521482 4.639832 5.517699 4.776114 2.198799 8 N 2.566950 5.242648 7.467060 2.832993 4.553547 9 N 9.351854 12.655767 13.353240 9.107036 10.522618 10 C 7.371358 5.257156 5.601361 4.200872 2.081944 11 C 6.333113 3.419197 5.444915 4.108493 1.349967 12 C 3.972754 2.954428 5.855868 2.424920 1.445254 13 C 4.000770 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442615 3.834663 15 C 3.767843 3.929561 5.584691 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972288 4.316164 17 C 1.712778 6.225655 9.545144 5.027332 5.968515 18 C 2.547732 6.283743 8.836650 4.141416 5.495394 19 C 8.185857 11.530425 12.433128 8.066908 9.504882 20 C 3.980545 7.573195 9.575706 4.831142 6.284404 21 C 4.689027 8.672846 10.953685 6.185118 7.344653 22 C 6.064040 9.901532 11.777622 7.072150 8.287485 23 C 6.766773 10.173405 11.375288 6.857110 8.319871 24 C 6.303004 9.258989 10.055496 5.665709 7.401315 25 C 4.991267 7.934450 9.086665 4.519700 6.333487 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626859 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027777 4.537798 29 C 7.772226 3.622122 2.354021 4.941210 4.900574 30 C 6.839014 2.350311 3.611551 4.792171 4.388055 31 C 5.521169 1.361283 4.067239 3.678920 3.379329 32 H 8.287191 6.308311 5.978228 4.876678 3.123476 33 H 6.261987 2.781402 5.684704 4.652531 2.134586 34 H 4.176944 4.772646 5.737397 0.973540 3.421775 35 H 2.827727 2.316083 6.167300 3.358816 4.033116 36 H 2.444855 7.112510 10.621202 6.089029 6.869035 37 H 4.402769 8.686781 11.475997 6.703904 7.605725 38 H 6.756448 10.767655 12.835865 8.107759 9.165111 39 H 7.133432 9.701813 9.904215 5.828865 7.706013 40 H 4.942602 7.310853 8.057560 3.620667 5.761750 41 H 6.559474 4.515544 2.591270 2.246994 3.837711 42 H 8.803280 4.510667 2.595920 5.984756 5.857772 43 H 7.264572 2.562311 4.511242 5.760903 5.065351 44 H 3.722411 2.353768 6.364870 3.362122 2.057698 45 H 3.608894 3.924612 6.695733 2.604274 2.064520 46 H 4.261737 4.762674 5.517310 2.577103 5.221341 47 H 3.561548 4.510444 6.540254 3.914635 5.947737 48 H 4.657979 3.647271 4.821306 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856032 6.720893 0.000000 9 N 9.880380 12.119890 7.633396 0.000000 10 C 1.326660 1.359378 6.163302 10.952660 0.000000 11 C 2.215242 1.322381 5.802419 11.828403 2.082995 12 C 2.447473 3.601515 3.330017 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215800 14 C 4.649058 5.827250 2.475156 10.053288 5.715104 15 C 5.695357 6.873499 3.149659 10.342603 6.713840 16 C 4.969038 6.487230 1.306935 8.894886 6.191882 17 C 6.459075 8.140167 2.311142 7.761824 7.728999 18 C 5.744219 7.660535 1.378913 6.863048 7.061679 19 C 8.941311 11.189115 6.481600 1.169066 10.067373 20 C 6.237569 8.344114 2.458080 5.399326 7.546448 21 C 7.286039 9.360427 3.740119 4.834659 8.561280 22 C 8.038983 10.194135 4.881402 3.513952 9.270702 23 C 7.881965 10.123267 5.089519 2.593180 9.077233 24 C 6.922369 9.191456 4.239566 3.515749 8.125016 25 C 6.039186 8.263495 2.856004 4.837379 7.312739 26 C 3.643248 4.128040 4.446671 11.409489 4.248032 27 C 3.952121 4.385782 5.226629 11.642114 4.357479 28 C 4.918930 4.777876 6.574989 12.974513 5.004463 29 C 5.552612 4.951069 7.235638 14.029524 5.518922 30 C 5.332187 4.711065 6.699509 13.846436 5.424423 31 C 4.435201 4.291559 5.366328 12.599317 4.814529 32 H 2.100168 2.148738 6.885947 10.973608 1.081388 33 H 3.241929 2.153459 6.144768 12.585957 3.145405 34 H 3.443890 5.363326 2.010191 8.228216 4.680080 35 H 5.082798 5.897936 3.324712 10.952835 6.025155 36 H 7.347317 9.004025 3.354551 7.716394 8.599030 37 H 7.700593 9.645746 4.088898 5.638207 8.961925 38 H 8.930875 11.043917 5.844187 3.493941 10.136588 39 H 7.083646 9.357089 4.875632 3.497670 8.213504 40 H 5.453519 7.657761 2.495828 5.652342 6.713955 41 H 3.856480 4.717922 4.988228 10.872141 4.372495 42 H 6.461345 5.622917 8.310418 15.045033 6.277036 43 H 6.113336 5.232336 7.451141 14.734225 6.123196 44 H 3.296974 3.924174 3.825355 10.739002 4.120956 45 H 2.625370 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047695 2.957848 9.607867 6.689420 47 H 6.661498 7.842824 3.453826 10.519047 7.715660 48 H 5.895608 6.772262 4.157422 11.301404 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100246 4.665224 4.790985 3.907863 4.701208 18 C 6.752525 4.300294 4.268138 3.664742 4.344841 19 C 10.824857 8.918110 8.954650 8.915428 9.236511 20 C 7.604729 5.292655 5.291704 4.925258 5.461591 21 C 8.635641 6.386921 6.566386 6.147953 6.742718 22 C 9.596795 7.465776 7.634574 7.344875 7.855236 23 C 9.653680 7.627993 7.656015 7.542656 7.914031 24 C 8.744907 6.740534 6.597702 6.588671 6.859729 25 C 7.683105 5.526185 5.331795 5.225053 5.556330 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883235 3.605630 2.533142 3.606132 3.647278 28 C 4.445685 4.741536 3.805401 4.755037 4.661643 29 C 4.505434 5.089123 4.347359 5.119209 5.140531 30 C 3.956286 4.385211 3.843009 4.429215 4.714280 31 C 3.284800 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666403 2.635005 1.925440 2.499081 3.044800 35 H 4.665940 2.759871 2.164427 1.094640 2.151881 36 H 7.970109 5.605943 5.843114 4.944191 5.711595 37 H 8.835377 6.575814 6.874485 6.320231 7.015887 38 H 10.448270 8.352274 8.609774 8.280079 8.829041 39 H 9.027944 7.177379 6.926028 7.062038 7.208184 40 H 7.096719 4.991542 4.581048 4.591884 4.798156 41 H 4.367042 3.856999 2.731054 3.843269 3.763803 42 H 5.321656 6.136786 5.430822 6.169834 6.107951 43 H 4.457038 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168474 4.191474 2.778791 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170568 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735016 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769426 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424115 2.806148 24 C 5.537402 4.951561 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716283 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587200 10.638898 7.431945 28 C 6.124172 8.520645 7.937115 11.989096 8.813137 29 C 6.565298 8.951099 8.559979 13.004779 9.582455 30 C 5.851572 8.152259 7.944985 12.773382 9.095205 31 C 4.507567 6.787436 6.584073 11.507729 7.753433 32 H 7.057045 8.507905 7.740647 10.170736 8.059783 33 H 5.518749 7.246703 7.083315 11.545644 8.085257 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601570 2.937630 37 H 4.833330 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049307 4.643883 2.672603 3.409497 39 H 6.178501 5.896210 4.631603 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591471 2.151778 41 H 4.905263 7.166947 6.337469 9.912355 7.000303 42 H 7.629593 10.017276 9.638269 14.034360 10.657042 43 H 6.491892 8.693152 8.630864 13.643547 9.852467 44 H 3.087394 4.704215 4.657572 9.628751 5.810782 45 H 2.635486 3.934287 3.485102 7.940276 4.364389 46 H 2.767035 4.827865 4.182985 8.539179 5.062358 47 H 2.709160 4.544882 4.408955 9.405562 5.572302 48 H 3.437284 5.731460 5.399260 10.211815 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729250 27 C 8.786545 9.710290 9.469292 8.228961 7.124394 28 C 10.167529 11.096465 10.839083 9.581546 8.497249 29 C 10.895243 11.921837 11.793653 10.595613 9.433060 30 C 10.339415 11.460216 11.492284 10.391080 9.145835 31 C 8.975847 10.115791 10.201885 9.148841 7.875293 32 H 9.038096 9.613046 9.299423 8.348136 7.687465 33 H 9.095381 10.151501 10.316425 9.440591 8.298575 34 H 5.222339 6.105611 5.921185 4.764072 3.572305 35 H 6.809047 8.077985 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873356 3.397385 2.142796 1.084555 41 H 8.376253 9.187214 8.812777 7.516662 6.511048 42 H 11.975129 12.993441 12.840455 11.623783 10.480672 43 H 11.045305 12.216956 12.334992 11.284166 10.008605 44 H 6.800202 7.975524 8.298644 7.513061 6.253808 45 H 5.387976 6.442661 6.650920 5.853924 4.671859 46 H 6.405686 7.389110 7.279689 6.133616 4.911918 47 H 6.747355 7.898613 8.070650 7.123013 5.823594 48 H 7.807942 8.906282 8.912277 7.802882 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137273 5.033453 5.599911 6.218229 6.294830 33 H 3.331188 4.159324 4.558571 4.299043 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001686 4.064697 36 H 7.256385 8.307047 9.583873 9.977578 9.129077 37 H 8.385501 9.232232 10.594554 11.206645 10.528681 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172407 8.265987 9.571937 10.681426 10.616889 40 H 5.888069 6.165051 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198933 4.239024 45 H 3.452433 4.428801 5.662861 6.124075 5.460022 46 H 3.367960 3.681516 4.792440 5.532290 5.331660 47 H 4.013161 4.697799 5.624835 5.984402 5.466739 48 H 2.673779 3.133151 3.901838 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780015 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317580 5.221535 0.000000 35 H 2.806974 7.024716 4.436372 3.509413 0.000000 36 H 7.768309 9.359238 8.087270 5.301962 5.188678 37 H 9.148133 9.514220 9.191477 5.773453 6.829424 38 H 11.056752 10.465508 10.980444 7.143301 8.951946 39 H 9.446260 8.324566 9.793602 5.017467 8.071791 40 H 7.105982 7.098503 7.729700 2.723034 5.608295 41 H 3.368773 4.893389 4.849415 3.167186 4.476708 42 H 3.388084 6.892953 5.063735 6.928185 6.006460 43 H 2.136554 7.015330 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338789 7.413632 6.377344 2.599427 3.061066 47 H 4.487574 8.574618 6.704550 3.878336 2.513375 48 H 3.170201 7.589856 5.745140 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958389 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933412 10.244652 7.448321 5.499927 42 H 11.038927 12.289243 14.000289 11.671774 9.542824 43 H 9.615556 11.148971 13.137813 11.564773 9.231446 44 H 5.563129 6.821617 8.796151 8.043345 5.808974 45 H 4.830385 5.587912 7.306129 6.369209 4.284219 46 H 5.851981 6.835933 8.407984 6.369383 4.053439 47 H 5.453081 6.920830 8.816595 7.552860 5.192770 48 H 6.739347 8.086655 9.892515 8.071559 5.697265 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207604 4.699951 0.000000 45 H 4.469729 7.181296 6.132355 1.771868 0.000000 46 H 3.478384 6.493978 6.183937 4.677959 4.361586 47 H 4.837101 6.901370 6.074939 4.793385 4.918253 48 H 3.442177 5.181586 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420620 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849061046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3125 1563. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2346 81. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000669 -0.000000414 0.000001499 2 9 -0.000001353 0.000000075 0.000001285 3 9 -0.000002748 0.000000757 -0.000000905 4 8 -0.000000482 0.000000176 -0.000000455 5 7 -0.000000536 0.000000110 -0.000000078 6 7 -0.000000186 0.000000186 -0.000000741 7 7 -0.000001051 0.000000274 -0.000000438 8 7 0.000000668 -0.000000125 0.000000193 9 7 0.000003634 -0.000000513 -0.000002005 10 6 -0.000000624 0.000000240 -0.000000878 11 6 -0.000000846 0.000000254 0.000000048 12 6 -0.000000252 -0.000000014 0.000000361 13 6 -0.000000689 0.000000112 0.000000248 14 6 -0.000000434 0.000000003 0.000000758 15 6 -0.000000863 0.000000071 0.000000608 16 6 0.000000154 -0.000000165 0.000000767 17 6 0.000001368 -0.000000426 0.000001051 18 6 0.000001225 -0.000000425 0.000000475 19 6 0.000002869 -0.000000271 -0.000001892 20 6 0.000001777 -0.000000383 -0.000000132 21 6 0.000002465 -0.000000580 0.000000052 22 6 0.000003007 -0.000000620 -0.000000516 23 6 0.000002823 -0.000000513 -0.000001022 24 6 0.000001984 -0.000000266 -0.000001128 25 6 0.000001613 -0.000000259 -0.000000711 26 6 -0.000001329 0.000000294 0.000000215 27 6 -0.000001757 0.000000451 -0.000000352 28 6 -0.000002369 0.000000591 -0.000000347 29 6 -0.000002727 0.000000590 0.000000194 30 6 -0.000002378 0.000000423 0.000000747 31 6 -0.000001758 0.000000269 0.000000782 32 1 -0.000000549 0.000000359 -0.000001384 33 1 -0.000001100 0.000000143 0.000000611 34 1 -0.000000019 0.000000092 -0.000000431 35 1 -0.000000662 -0.000000041 0.000001233 36 1 0.000001817 -0.000000625 0.000001359 37 1 0.000002575 -0.000000664 0.000000524 38 1 0.000003416 -0.000000709 -0.000000403 39 1 0.000001830 -0.000000128 -0.000001749 40 1 0.000001047 -0.000000102 -0.000000866 41 1 -0.000001503 0.000000463 -0.000000775 42 1 -0.000003255 0.000000715 0.000000167 43 1 -0.000002613 0.000000399 0.000001203 44 1 -0.000000333 -0.000000058 0.000000855 45 1 0.000000258 -0.000000095 0.000000209 46 1 -0.000000693 0.000000141 0.000000130 47 1 -0.000000714 -0.000000002 0.000000989 48 1 -0.000001373 0.000000207 0.000000645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000032 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 106 DE= -7.28D-12 DEPred=-1.61D-12 R= 4.53D+00 Trust test= 4.53D+00 RLast= 1.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 1 Eigenvalues --- 0.00163 0.00222 0.00313 0.00588 0.00632 Eigenvalues --- 0.00721 0.00794 0.00972 0.01281 0.01526 Eigenvalues --- 0.01725 0.01837 0.01871 0.01956 0.01996 Eigenvalues --- 0.02047 0.02120 0.02130 0.02161 0.02171 Eigenvalues --- 0.02195 0.02207 0.02209 0.02217 0.02230 Eigenvalues --- 0.02240 0.02246 0.02262 0.02330 0.02417 Eigenvalues --- 0.02591 0.02880 0.03830 0.04363 0.04560 Eigenvalues --- 0.04988 0.05259 0.05331 0.05490 0.05590 Eigenvalues --- 0.05678 0.05808 0.06347 0.06748 0.06974 Eigenvalues --- 0.07801 0.08188 0.08584 0.09107 0.12232 Eigenvalues --- 0.12797 0.14872 0.14977 0.15409 0.15702 Eigenvalues --- 0.15896 0.15945 0.15996 0.16006 0.16008 Eigenvalues --- 0.16024 0.16052 0.16221 0.16400 0.17986 Eigenvalues --- 0.19070 0.19253 0.20064 0.20375 0.21353 Eigenvalues --- 0.21965 0.22157 0.22717 0.23079 0.23159 Eigenvalues --- 0.23605 0.23943 0.24726 0.24890 0.25022 Eigenvalues --- 0.25176 0.25276 0.25849 0.26537 0.26933 Eigenvalues --- 0.28675 0.29158 0.30298 0.30927 0.31040 Eigenvalues --- 0.32984 0.33335 0.33647 0.34381 0.34474 Eigenvalues --- 0.34514 0.34588 0.34804 0.35269 0.35367 Eigenvalues --- 0.35400 0.35451 0.35504 0.35517 0.35569 Eigenvalues --- 0.35936 0.35989 0.36036 0.36591 0.36905 Eigenvalues --- 0.37943 0.39092 0.39503 0.41653 0.42234 Eigenvalues --- 0.42528 0.42989 0.43876 0.45260 0.45658 Eigenvalues --- 0.45870 0.46657 0.47023 0.47178 0.48081 Eigenvalues --- 0.48807 0.49281 0.49352 0.49881 0.50376 Eigenvalues --- 0.51605 0.51797 0.52999 0.54535 0.57139 Eigenvalues --- 0.62250 0.62804 1.27381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-7.38941087D-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= 1.63292759D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 -0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 -0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 -0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 -0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 -0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 -0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 -0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 -0.00000 0.00000 0.00000 0.00000 2.11139 A52 2.09653 0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 0.00000 0.00000 0.00000 0.00000 2.09263 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A57 2.09630 -0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A59 2.08829 0.00000 0.00000 -0.00000 -0.00000 2.08829 A60 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A67 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A77 2.12065 -0.00000 0.00000 -0.00000 -0.00000 2.12065 A78 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 0.00000 0.00000 0.00000 0.00000 2.12053 A80 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A81 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A82 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 A83 2.15122 -0.00000 0.00000 -0.00000 -0.00000 2.15122 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D3 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D4 -3.12078 -0.00000 0.00000 0.00000 0.00000 -3.12077 D5 1.21597 0.00000 0.00000 0.00000 0.00000 1.21597 D6 -0.88239 -0.00000 0.00000 -0.00000 -0.00000 -0.88240 D7 -2.97685 -0.00000 0.00000 -0.00000 -0.00000 -2.97685 D8 0.01038 0.00000 0.00000 0.00000 0.00000 0.01038 D9 3.04117 0.00000 0.00000 0.00000 0.00000 3.04117 D10 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D11 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D12 -3.03408 -0.00000 0.00000 0.00000 0.00000 -3.03408 D13 0.12438 0.00000 0.00000 0.00000 0.00000 0.12438 D14 -1.35391 0.00000 0.00000 -0.00000 -0.00000 -1.35392 D15 2.79310 0.00000 0.00000 -0.00000 -0.00000 2.79310 D16 0.75410 -0.00000 0.00000 -0.00000 -0.00000 0.75410 D17 1.65460 0.00000 0.00000 -0.00000 -0.00000 1.65459 D18 -0.48158 0.00000 0.00000 -0.00000 -0.00000 -0.48158 D19 -2.52057 -0.00000 0.00000 -0.00000 -0.00000 -2.52057 D20 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D21 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D22 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D23 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D24 0.00897 -0.00000 0.00000 0.00000 0.00000 0.00897 D25 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D26 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D27 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D28 0.00824 -0.00000 0.00000 -0.00000 -0.00000 0.00824 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0.00000 0.00000 0.00000 -3.12288 D102 0.01381 -0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.118613D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119137 6.732517 2 9 0 -1.803776 10.940492 2.996050 3 9 0 2.389830 9.349992 -0.061224 4 8 0 1.184741 8.320883 4.460774 5 7 0 1.092981 11.284484 4.951489 6 7 0 2.380358 11.051875 5.318096 7 7 0 2.220251 12.969413 4.100025 8 7 0 -0.463667 7.306941 6.529714 9 7 0 3.539812 3.964049 12.103399 10 6 0 3.003849 12.093691 4.783393 11 6 0 1.024066 12.419381 4.223703 12 6 0 0.045828 10.324109 5.215890 13 6 0 0.056652 9.131727 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270196 7.079252 3.493595 16 6 0 -1.411893 7.883538 5.839437 17 6 0 -2.157584 7.392680 8.099641 18 6 0 -0.862688 7.023907 7.818929 19 6 0 2.790180 4.486666 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219873 10.101288 22 6 0 0.645796 5.601358 10.966849 23 6 0 1.875802 5.122805 10.486940 24 6 0 2.198798 5.276643 9.130308 25 6 0 1.304631 5.896007 8.273029 26 6 0 0.169395 9.633573 2.793554 27 6 0 1.243579 9.251477 1.988599 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147271 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070346 12.227336 4.902238 33 1 0 0.090706 12.798654 3.829351 34 1 0 1.032281 7.882798 5.316704 35 1 0 -2.099170 8.953715 4.149173 36 1 0 -2.714831 7.264418 9.016371 37 1 0 -1.179099 6.595645 10.492201 38 1 0 0.396908 5.487937 12.016530 39 1 0 3.148573 4.907456 8.758163 40 1 0 1.552448 6.009481 7.223281 41 1 0 1.997059 8.581106 2.381976 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421842 11.678351 0.572183 44 1 0 -0.907443 10.855148 5.170798 45 1 0 0.181778 9.945581 6.231837 46 1 0 -0.407543 6.442086 3.701686 47 1 0 -2.179267 6.492771 3.644796 48 1 0 -1.228696 7.381412 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806425 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390532 3.511876 5.527329 3.005354 0.000000 6 N 6.195252 4.786573 5.642125 3.102067 1.358620 7 N 7.521483 4.639835 5.517695 4.776112 2.198799 8 N 2.566950 5.242649 7.467059 2.832992 4.553548 9 N 9.351854 12.655769 13.353235 9.107035 10.522621 10 C 7.371356 5.257159 5.601359 4.200871 2.081944 11 C 6.333114 3.419200 5.444911 4.108491 1.349967 12 C 3.972754 2.954429 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170870 2.972287 4.316165 17 C 1.712778 6.225656 9.545143 5.027331 5.968515 18 C 2.547732 6.283744 8.836648 4.141415 5.495395 19 C 8.185857 11.530427 12.433124 8.066907 9.504885 20 C 3.980545 7.573196 9.575704 4.831141 6.284406 21 C 4.689027 8.672847 10.953682 6.185117 7.344654 22 C 6.064040 9.901534 11.777618 7.072149 8.287487 23 C 6.766773 10.173407 11.375284 6.857109 8.319875 24 C 6.303004 9.258991 10.055493 5.665710 7.401319 25 C 4.991267 7.934452 9.086662 4.519700 6.333491 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642180 3.596459 28 C 7.550395 4.080994 1.347045 4.027776 4.537796 29 C 7.772227 3.622122 2.354021 4.941209 4.900573 30 C 6.839015 2.350311 3.611551 4.792170 4.388054 31 C 5.521169 1.361283 4.067239 3.678920 3.379330 32 H 8.287189 6.308314 5.978226 4.876677 3.123476 33 H 6.261989 2.781405 5.684700 4.652530 2.134586 34 H 4.176942 4.772646 5.737396 0.973540 3.421774 35 H 2.827727 2.316082 6.167301 3.358816 4.033116 36 H 2.444855 7.112511 10.621201 6.089027 6.869034 37 H 4.402770 8.686783 11.475995 6.703902 7.605725 38 H 6.756448 10.767657 12.835862 8.107757 9.165112 39 H 7.133432 9.701815 9.904211 5.828866 7.706018 40 H 4.942602 7.310854 8.057557 3.620668 5.761754 41 H 6.559473 4.515544 2.591270 2.246993 3.837709 42 H 8.803281 4.510667 2.595920 5.984755 5.857771 43 H 7.264573 2.562312 4.511242 5.760903 5.065352 44 H 3.722412 2.353768 6.364869 3.362122 2.057698 45 H 3.608892 3.924613 6.695733 2.604274 2.064520 46 H 4.261738 4.762672 5.517309 2.577103 5.221340 47 H 3.561548 4.510442 6.540255 3.914635 5.947736 48 H 4.657979 3.647268 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856031 6.720893 0.000000 9 N 9.880382 12.119894 7.633396 0.000000 10 C 1.326660 1.359378 6.163301 10.952662 0.000000 11 C 2.215242 1.322381 5.802420 11.828407 2.082995 12 C 2.447473 3.601515 3.330018 10.004801 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149659 10.342600 6.713839 16 C 4.969037 6.487230 1.306935 8.894886 6.191881 17 C 6.459073 8.140167 2.311142 7.761824 7.728997 18 C 5.744218 7.660535 1.378913 6.863047 7.061678 19 C 8.941314 11.189118 6.481599 1.169066 10.067375 20 C 6.237569 8.344115 2.458080 5.399326 7.546448 21 C 7.286038 9.360428 3.740119 4.834658 8.561279 22 C 8.038983 10.194136 4.881402 3.513952 9.270702 23 C 7.881967 10.123270 5.089519 2.593180 9.077234 24 C 6.922373 9.191460 4.239566 3.515748 8.125019 25 C 6.039188 8.263498 2.856004 4.837378 7.312741 26 C 3.643248 4.128039 4.446670 11.409488 4.248032 27 C 3.952120 4.385779 5.226628 11.642112 4.357477 28 C 4.918929 4.777872 6.574988 12.974510 5.004462 29 C 5.552612 4.951067 7.235638 14.029522 5.518921 30 C 5.332187 4.711065 6.699509 13.846436 5.424424 31 C 4.435202 4.291560 5.366327 12.599317 4.814530 32 H 2.100168 2.148738 6.885945 10.973609 1.081388 33 H 3.241929 2.153459 6.144770 12.585962 3.145405 34 H 3.443889 5.363324 2.010190 8.228215 4.680078 35 H 5.082798 5.897936 3.324712 10.952835 6.025156 36 H 7.347314 9.004025 3.354551 7.716394 8.599028 37 H 7.700590 9.645746 4.088898 5.638207 8.961922 38 H 8.930874 11.043918 5.844187 3.493941 10.136587 39 H 7.083651 9.357093 4.875632 3.497669 8.213508 40 H 5.453522 7.657764 2.495828 5.652341 6.713958 41 H 3.856477 4.717917 4.988226 10.872137 4.372492 42 H 6.461345 5.622914 8.310417 15.045031 6.277035 43 H 6.113337 5.232337 7.451141 14.734225 6.123198 44 H 3.296974 3.924174 3.825357 10.739007 4.120956 45 H 2.625370 4.224163 2.732719 9.029416 3.830986 46 H 5.624529 7.047692 2.957848 9.607864 6.689419 47 H 6.661498 7.842824 3.453825 10.519043 7.715660 48 H 5.895609 6.772261 4.157422 11.301402 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396143 2.910351 2.515285 1.500156 2.483934 17 C 7.100247 4.665224 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824862 8.918114 8.954650 8.915427 9.236508 20 C 7.604731 5.292658 5.291704 4.925258 5.461590 21 C 8.635643 6.386923 6.566385 6.147953 6.742717 22 C 9.596798 7.465779 7.634574 7.344875 7.855235 23 C 9.653684 7.627996 7.656016 7.542655 7.914030 24 C 8.744911 6.740539 6.597703 6.588671 6.859727 25 C 7.683108 5.526189 5.331795 5.225053 5.556329 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883232 3.605629 2.533141 3.606132 3.647279 28 C 4.445681 4.741535 3.805401 4.755037 4.661643 29 C 4.505431 5.089122 4.347359 5.119209 5.140531 30 C 3.956285 4.385211 3.843009 4.429215 4.714279 31 C 3.284800 3.094347 2.554124 3.136399 3.689766 32 H 3.126838 4.462891 5.114055 6.634985 7.550393 33 H 1.081907 2.836878 3.688179 4.728253 5.888662 34 H 4.666402 2.635005 1.925440 2.499081 3.044801 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970110 5.605943 5.843113 4.944191 5.711595 37 H 8.835378 6.575815 6.874484 6.320231 7.015886 38 H 10.448272 8.352276 8.609773 8.280079 8.829040 39 H 9.027949 7.177384 6.926029 7.062038 7.208182 40 H 7.096722 4.991546 4.581049 4.591884 4.798155 41 H 4.367038 3.856997 2.731054 3.843269 3.763803 42 H 5.321653 6.136785 5.430822 6.169834 6.107951 43 H 4.457038 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168472 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873576 7.236565 6.587198 10.638895 7.431943 28 C 6.124172 8.520644 7.937114 11.989094 8.813136 29 C 6.565299 8.951099 8.559978 13.004777 9.582454 30 C 5.851572 8.152260 7.944985 12.773382 9.095205 31 C 4.507567 6.787436 6.584073 11.507730 7.753433 32 H 7.057044 8.507902 7.740645 10.170738 8.059782 33 H 5.518751 7.246705 7.083317 11.545648 8.085260 34 H 2.499447 4.261478 3.254186 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905261 7.166945 6.337466 9.912351 7.000300 42 H 7.629593 10.017276 9.638269 14.034358 10.657041 43 H 6.491892 8.693153 8.630865 13.643548 9.852467 44 H 3.087395 4.704217 4.657575 9.628756 5.810786 45 H 2.635486 3.934286 3.485104 7.940281 4.364392 46 H 2.767035 4.827865 4.182985 8.539177 5.062357 47 H 2.709160 4.544882 4.408954 9.405558 5.572300 48 H 3.437284 5.731460 5.399260 10.211814 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953350 6.729250 27 C 8.786543 9.710288 9.469290 8.228959 7.124392 28 C 10.167528 11.096463 10.839080 9.581544 8.497248 29 C 10.895242 11.921836 11.793652 10.595612 9.433059 30 C 10.339415 11.460217 11.492284 10.391080 9.145835 31 C 8.975847 10.115791 10.201886 9.148842 7.875294 32 H 9.038093 9.613045 9.299424 8.348138 7.687466 33 H 9.095384 10.151505 10.316429 9.440596 8.298579 34 H 5.222337 6.105610 5.921184 4.764072 3.572305 35 H 6.809047 8.077985 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146581 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187211 8.812774 7.516659 6.511045 42 H 11.975128 12.993440 12.840453 11.623782 10.480670 43 H 11.045305 12.216957 12.334993 11.284166 10.008605 44 H 6.800205 7.975528 8.298649 7.513067 6.253813 45 H 5.387978 6.442664 6.650924 5.853930 4.671864 46 H 6.405686 7.389109 7.279687 6.133613 4.911916 47 H 6.747353 7.898611 8.070646 7.123010 5.823591 48 H 7.807942 8.906282 8.912276 7.802881 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137273 5.033452 5.599911 6.218229 6.294831 33 H 3.331186 4.159320 4.558566 4.299039 3.487299 34 H 3.189996 3.604749 4.990864 5.874473 5.631876 35 H 2.728791 3.991331 4.940055 5.001688 4.064698 36 H 7.256384 8.307046 9.583872 9.977578 9.129078 37 H 8.385500 9.232230 10.594552 11.206644 10.528681 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172408 8.265986 9.571935 10.681424 10.616889 40 H 5.888069 6.165050 7.521649 8.513249 8.321519 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134610 5.198931 4.239023 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367959 3.681514 4.792438 5.532288 5.331658 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780017 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317578 5.221535 0.000000 35 H 2.806974 7.024716 4.436372 3.509413 0.000000 36 H 7.768309 9.359235 8.087273 5.301960 5.188678 37 H 9.148133 9.514216 9.191479 5.773451 6.829424 38 H 11.056753 10.465506 10.980448 7.143299 8.951946 39 H 9.446261 8.324570 9.793607 5.017468 8.071791 40 H 7.105983 7.098505 7.729703 2.723036 5.608295 41 H 3.368773 4.893386 4.849410 3.167185 4.476708 42 H 3.388084 6.892953 5.063731 6.928185 6.006461 43 H 2.136554 7.015333 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563786 3.552278 2.465640 45 H 4.145731 4.700553 3.730986 2.411618 3.244074 46 H 4.338787 7.413631 6.377342 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878336 2.513375 48 H 3.170199 7.589857 5.745139 3.689991 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448318 5.499924 42 H 11.038927 12.289242 14.000288 11.671772 9.542823 43 H 9.615557 11.148972 13.137814 11.564773 9.231446 44 H 5.563131 6.821619 8.796154 8.043350 5.808979 45 H 4.830384 5.587912 7.306131 6.369215 4.284225 46 H 5.851982 6.835933 8.407983 6.369381 4.053436 47 H 5.453081 6.920829 8.816593 7.552855 5.192767 48 H 6.739348 8.086655 9.892514 8.071557 5.697264 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207603 4.699950 0.000000 45 H 4.469728 7.181295 6.132354 1.771868 0.000000 46 H 3.478383 6.493976 6.183935 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793386 4.918253 48 H 3.442180 5.181587 4.690901 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420620 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850192679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2394. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 892 636. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2394. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2780 2665. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000683 -0.000000374 0.000001510 2 9 -0.000001387 0.000000126 0.000001306 3 9 -0.000002723 0.000000773 -0.000000914 4 8 -0.000000456 0.000000182 -0.000000419 5 7 -0.000000426 0.000000171 -0.000000087 6 7 -0.000000231 0.000000195 -0.000000689 7 7 -0.000001023 0.000000352 -0.000000456 8 7 0.000000597 -0.000000227 0.000000273 9 7 0.000003555 -0.000000481 -0.000002052 10 6 -0.000000618 0.000000197 -0.000000853 11 6 -0.000000917 0.000000162 0.000000131 12 6 -0.000000301 -0.000000036 0.000000331 13 6 -0.000000609 0.000000123 0.000000158 14 6 -0.000000550 -0.000000032 0.000000775 15 6 -0.000000822 0.000000102 0.000000623 16 6 0.000000200 -0.000000144 0.000000761 17 6 0.000001364 -0.000000524 0.000001066 18 6 0.000001309 -0.000000328 0.000000474 19 6 0.000003321 -0.000000544 -0.000001507 20 6 0.000001765 -0.000000384 -0.000000105 21 6 0.000002399 -0.000000520 -0.000000063 22 6 0.000002788 -0.000000543 -0.000000424 23 6 0.000002660 -0.000000401 -0.000001171 24 6 0.000002042 -0.000000237 -0.000001387 25 6 0.000001497 -0.000000212 -0.000000753 26 6 -0.000001371 0.000000252 0.000000155 27 6 -0.000001746 0.000000473 -0.000000374 28 6 -0.000002420 0.000000573 -0.000000300 29 6 -0.000002707 0.000000574 0.000000164 30 6 -0.000002400 0.000000433 0.000000747 31 6 -0.000001688 0.000000254 0.000000781 32 1 -0.000000538 0.000000351 -0.000001422 33 1 -0.000001135 0.000000158 0.000000573 34 1 -0.000000018 0.000000052 -0.000000388 35 1 -0.000000664 -0.000000052 0.000001219 36 1 0.000001812 -0.000000628 0.000001340 37 1 0.000002592 -0.000000674 0.000000527 38 1 0.000003407 -0.000000720 -0.000000327 39 1 0.000001905 -0.000000155 -0.000001755 40 1 0.000001050 -0.000000101 -0.000000852 41 1 -0.000001508 0.000000486 -0.000000825 42 1 -0.000003254 0.000000711 0.000000173 43 1 -0.000002618 0.000000408 0.000001190 44 1 -0.000000298 -0.000000065 0.000000851 45 1 0.000000273 -0.000000082 0.000000241 46 1 -0.000000696 0.000000135 0.000000128 47 1 -0.000000724 0.000000008 0.000000998 48 1 -0.000001373 0.000000211 0.000000629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003555 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000023 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 107 Trust test= 0.00D+00 RLast= 7.51D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 1 Eigenvalues --- 0.00163 0.00222 0.00312 0.00587 0.00631 Eigenvalues --- 0.00721 0.00794 0.00973 0.01288 0.01525 Eigenvalues --- 0.01724 0.01837 0.01870 0.01955 0.01995 Eigenvalues --- 0.02047 0.02120 0.02130 0.02161 0.02171 Eigenvalues --- 0.02195 0.02207 0.02209 0.02217 0.02230 Eigenvalues --- 0.02240 0.02246 0.02262 0.02332 0.02417 Eigenvalues --- 0.02596 0.02880 0.03828 0.04362 0.04554 Eigenvalues --- 0.04987 0.05258 0.05328 0.05488 0.05590 Eigenvalues --- 0.05678 0.05809 0.06340 0.06753 0.06966 Eigenvalues --- 0.07805 0.08179 0.08586 0.09105 0.12234 Eigenvalues --- 0.12786 0.14869 0.14975 0.15409 0.15700 Eigenvalues --- 0.15895 0.15944 0.15998 0.16006 0.16007 Eigenvalues --- 0.16023 0.16052 0.16224 0.16401 0.17990 Eigenvalues --- 0.19081 0.19231 0.20068 0.20375 0.21354 Eigenvalues --- 0.21970 0.22156 0.22703 0.23071 0.23156 Eigenvalues --- 0.23603 0.23941 0.24719 0.24886 0.25015 Eigenvalues --- 0.25176 0.25280 0.25855 0.26534 0.26932 Eigenvalues --- 0.28675 0.29116 0.30292 0.30908 0.31044 Eigenvalues --- 0.32976 0.33332 0.33648 0.34377 0.34474 Eigenvalues --- 0.34520 0.34587 0.34802 0.35271 0.35367 Eigenvalues --- 0.35400 0.35454 0.35505 0.35518 0.35565 Eigenvalues --- 0.35939 0.35985 0.36037 0.36593 0.36920 Eigenvalues --- 0.37946 0.39105 0.39431 0.41608 0.42236 Eigenvalues --- 0.42548 0.43024 0.43884 0.45262 0.45665 Eigenvalues --- 0.45843 0.46656 0.47027 0.47177 0.48076 Eigenvalues --- 0.48810 0.49295 0.49335 0.49854 0.50376 Eigenvalues --- 0.51601 0.51780 0.53001 0.54509 0.57153 Eigenvalues --- 0.62247 0.62805 1.27373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-4.42010405D-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= 1.63365750D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000268 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 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1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 -0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.322852D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119136 6.732516 2 9 0 -1.803773 10.940495 2.996053 3 9 0 2.389827 9.349992 -0.061227 4 8 0 1.184742 8.320881 4.460772 5 7 0 1.092983 11.284482 4.951490 6 7 0 2.380361 11.051873 5.318094 7 7 0 2.220251 12.969413 4.100027 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539812 3.964055 12.103402 10 6 0 3.003851 12.093690 4.783393 11 6 0 1.024066 12.419380 4.223707 12 6 0 0.045830 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303654 4.407636 15 6 0 -1.270196 7.079252 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157585 7.392678 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790180 4.486670 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219872 10.101287 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875802 5.122808 10.486941 24 6 0 2.198798 5.276646 9.130310 25 6 0 1.304632 5.896009 8.273030 26 6 0 0.169395 9.633573 2.793553 27 6 0 1.243578 9.251477 1.988596 28 6 0 1.342939 9.736414 0.693249 29 6 0 0.407535 10.602376 0.147271 30 6 0 -0.664470 10.996175 0.941096 31 6 0 -0.760945 10.509901 2.234352 32 1 0 4.070348 12.227334 4.902235 33 1 0 0.090706 12.798654 3.829357 34 1 0 1.032282 7.882794 5.316702 35 1 0 -2.099170 8.953714 4.149172 36 1 0 -2.714833 7.264416 9.016369 37 1 0 -1.179102 6.595643 10.492200 38 1 0 0.396906 5.487937 12.016530 39 1 0 3.148574 4.907460 8.758165 40 1 0 1.552449 6.009483 7.223282 41 1 0 1.997058 8.581104 2.381972 42 1 0 0.521069 10.960455 -0.869284 43 1 0 -1.421842 11.678354 0.572186 44 1 0 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6.225655 9.545144 5.027332 5.968515 18 C 2.547732 6.283743 8.836650 4.141416 5.495394 19 C 8.185857 11.530425 12.433128 8.066908 9.504881 20 C 3.980545 7.573194 9.575706 4.831142 6.284404 21 C 4.689027 8.672845 10.953685 6.185118 7.344652 22 C 6.064040 9.901532 11.777621 7.072150 8.287485 23 C 6.766773 10.173405 11.375288 6.857110 8.319871 24 C 6.303004 9.258989 10.055496 5.665710 7.401315 25 C 4.991267 7.934450 9.086665 4.519700 6.333488 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027777 4.537798 29 C 7.772226 3.622122 2.354021 4.941210 4.900574 30 C 6.839014 2.350311 3.611551 4.792171 4.388054 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287191 6.308311 5.978228 4.876678 3.123476 33 H 6.261987 2.781402 5.684704 4.652531 2.134586 34 H 4.176944 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316083 6.167300 3.358816 4.033116 36 H 2.444855 7.112510 10.621202 6.089029 6.869035 37 H 4.402769 8.686781 11.475997 6.703904 7.605724 38 H 6.756448 10.767654 12.835865 8.107758 9.165111 39 H 7.133432 9.701813 9.904215 5.828865 7.706013 40 H 4.942602 7.310853 8.057560 3.620667 5.761750 41 H 6.559474 4.515544 2.591270 2.246994 3.837711 42 H 8.803280 4.510668 2.595920 5.984756 5.857772 43 H 7.264572 2.562312 4.511242 5.760903 5.065351 44 H 3.722411 2.353767 6.364870 3.362122 2.057698 45 H 3.608894 3.924612 6.695733 2.604274 2.064520 46 H 4.261737 4.762674 5.517310 2.577103 5.221341 47 H 3.561548 4.510444 6.540254 3.914635 5.947737 48 H 4.657979 3.647271 4.821306 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856032 6.720893 0.000000 9 N 9.880380 12.119890 7.633396 0.000000 10 C 1.326660 1.359378 6.163302 10.952660 0.000000 11 C 2.215242 1.322381 5.802419 11.828403 2.082995 12 C 2.447473 3.601515 3.330016 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695357 6.873499 3.149659 10.342603 6.713840 16 C 4.969038 6.487230 1.306935 8.894886 6.191882 17 C 6.459075 8.140167 2.311142 7.761824 7.728999 18 C 5.744219 7.660535 1.378913 6.863048 7.061679 19 C 8.941311 11.189115 6.481599 1.169066 10.067373 20 C 6.237569 8.344114 2.458080 5.399326 7.546448 21 C 7.286039 9.360427 3.740119 4.834659 8.561280 22 C 8.038983 10.194134 4.881402 3.513952 9.270702 23 C 7.881965 10.123267 5.089519 2.593180 9.077233 24 C 6.922370 9.191457 4.239566 3.515749 8.125016 25 C 6.039186 8.263495 2.856004 4.837379 7.312740 26 C 3.643248 4.128040 4.446671 11.409489 4.248032 27 C 3.952121 4.385782 5.226629 11.642114 4.357479 28 C 4.918930 4.777876 6.574989 12.974513 5.004463 29 C 5.552612 4.951069 7.235638 14.029524 5.518921 30 C 5.332186 4.711065 6.699509 13.846436 5.424423 31 C 4.435201 4.291559 5.366327 12.599317 4.814529 32 H 2.100168 2.148738 6.885947 10.973608 1.081388 33 H 3.241929 2.153459 6.144768 12.585957 3.145405 34 H 3.443890 5.363325 2.010191 8.228216 4.680079 35 H 5.082798 5.897936 3.324712 10.952835 6.025155 36 H 7.347317 9.004025 3.354551 7.716394 8.599030 37 H 7.700593 9.645746 4.088898 5.638207 8.961924 38 H 8.930875 11.043917 5.844187 3.493941 10.136588 39 H 7.083646 9.357089 4.875632 3.497670 8.213504 40 H 5.453520 7.657761 2.495828 5.652341 6.713956 41 H 3.856479 4.717922 4.988228 10.872141 4.372495 42 H 6.461345 5.622916 8.310417 15.045033 6.277036 43 H 6.113336 5.232336 7.451141 14.734225 6.123196 44 H 3.296974 3.924174 3.825355 10.739002 4.120956 45 H 2.625370 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047694 2.957849 9.607867 6.689420 47 H 6.661498 7.842824 3.453826 10.519046 7.715660 48 H 5.895608 6.772262 4.157422 11.301404 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100246 4.665224 4.790985 3.907863 4.701208 18 C 6.752526 4.300294 4.268138 3.664742 4.344841 19 C 10.824857 8.918110 8.954649 8.915428 9.236510 20 C 7.604729 5.292655 5.291704 4.925258 5.461591 21 C 8.635641 6.386921 6.566385 6.147953 6.742717 22 C 9.596795 7.465776 7.634574 7.344875 7.855236 23 C 9.653680 7.627993 7.656015 7.542655 7.914031 24 C 8.744907 6.740534 6.597702 6.588671 6.859729 25 C 7.683105 5.526185 5.331795 5.225053 5.556330 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883235 3.605630 2.533142 3.606132 3.647278 28 C 4.445685 4.741535 3.805401 4.755037 4.661643 29 C 4.505434 5.089123 4.347359 5.119209 5.140531 30 C 3.956286 4.385211 3.843009 4.429215 4.714280 31 C 3.284800 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688179 4.728253 5.888663 34 H 4.666403 2.635005 1.925440 2.499081 3.044800 35 H 4.665940 2.759871 2.164427 1.094640 2.151881 36 H 7.970109 5.605943 5.843114 4.944191 5.711595 37 H 8.835376 6.575814 6.874485 6.320231 7.015886 38 H 10.448270 8.352274 8.609773 8.280079 8.829041 39 H 9.027945 7.177380 6.926028 7.062038 7.208184 40 H 7.096719 4.991542 4.581048 4.591885 4.798157 41 H 4.367042 3.856999 2.731054 3.843269 3.763803 42 H 5.321656 6.136786 5.430822 6.169834 6.107951 43 H 4.457038 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168474 4.191474 2.778791 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269872 1.424115 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587200 10.638898 7.431944 28 C 6.124172 8.520644 7.937115 11.989096 8.813137 29 C 6.565298 8.951099 8.559979 13.004778 9.582454 30 C 5.851571 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507729 7.753432 32 H 7.057045 8.507905 7.740647 10.170737 8.059783 33 H 5.518749 7.246702 7.083315 11.545643 8.085257 34 H 2.499448 4.261479 3.254188 7.163654 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705002 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912354 7.000303 42 H 7.629593 10.017275 9.638269 14.034360 10.657042 43 H 6.491892 8.693152 8.630864 13.643547 9.852467 44 H 3.087394 4.704215 4.657572 9.628751 5.810782 45 H 2.635486 3.934287 3.485103 7.940276 4.364389 46 H 2.767035 4.827865 4.182985 8.539179 5.062358 47 H 2.709160 4.544882 4.408955 9.405562 5.572302 48 H 3.437284 5.731459 5.399260 10.211815 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729250 27 C 8.786544 9.710290 9.469292 8.228961 7.124394 28 C 10.167529 11.096465 10.839083 9.581546 8.497249 29 C 10.895243 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391080 9.145835 31 C 8.975846 10.115790 10.201885 9.148841 7.875293 32 H 9.038096 9.613046 9.299423 8.348137 7.687465 33 H 9.095380 10.151501 10.316424 9.440591 8.298575 34 H 5.222339 6.105611 5.921185 4.764072 3.572305 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376253 9.187214 8.812777 7.516662 6.511048 42 H 11.975129 12.993441 12.840455 11.623783 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800201 7.975524 8.298644 7.513061 6.253809 45 H 5.387976 6.442661 6.650920 5.853924 4.671859 46 H 6.405686 7.389111 7.279689 6.133616 4.911918 47 H 6.747354 7.898613 8.070649 7.123013 5.823594 48 H 7.807942 8.906282 8.912277 7.802882 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137273 5.033453 5.599911 6.218229 6.294829 33 H 3.331189 4.159324 4.558571 4.299043 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001686 4.064697 36 H 7.256385 8.307047 9.583872 9.977578 9.129077 37 H 8.385501 9.232232 10.594553 11.206644 10.528680 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172407 8.265988 9.571937 10.681426 10.616889 40 H 5.888070 6.165051 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428801 5.662861 6.124075 5.460022 46 H 3.367960 3.681515 4.792439 5.532290 5.331660 47 H 4.013161 4.697799 5.624835 5.984402 5.466739 48 H 2.673780 3.133151 3.901838 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780015 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317580 5.221535 0.000000 35 H 2.806974 7.024716 4.436371 3.509413 0.000000 36 H 7.768309 9.359238 8.087270 5.301962 5.188678 37 H 9.148133 9.514220 9.191476 5.773452 6.829423 38 H 11.056752 10.465508 10.980444 7.143301 8.951946 39 H 9.446260 8.324567 9.793602 5.017467 8.071791 40 H 7.105982 7.098503 7.729700 2.723035 5.608295 41 H 3.368773 4.893388 4.849415 3.167186 4.476708 42 H 3.388084 6.892953 5.063735 6.928185 6.006460 43 H 2.136554 7.015330 3.761919 6.552818 4.547226 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338789 7.413632 6.377344 2.599427 3.061066 47 H 4.487574 8.574618 6.704550 3.878336 2.513375 48 H 3.170201 7.589856 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448321 5.499927 42 H 11.038927 12.289242 14.000289 11.671774 9.542824 43 H 9.615556 11.148971 13.137813 11.564773 9.231446 44 H 5.563129 6.821616 8.796150 8.043345 5.808974 45 H 4.830385 5.587912 7.306129 6.369209 4.284220 46 H 5.851981 6.835933 8.407984 6.369384 4.053439 47 H 5.453081 6.920829 8.816594 7.552859 5.192770 48 H 6.739347 8.086655 9.892515 8.071559 5.697266 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207604 4.699951 0.000000 45 H 4.469729 7.181296 6.132354 1.771868 0.000000 46 H 3.478384 6.493977 6.183937 4.677959 4.361586 47 H 4.837101 6.901371 6.074939 4.793386 4.918253 48 H 3.442178 5.181586 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420620 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849448725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2344 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 84. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2823 850. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000645 -0.000000405 0.000001498 2 9 -0.000001372 0.000000087 0.000001290 3 9 -0.000002758 0.000000761 -0.000000895 4 8 -0.000000481 0.000000172 -0.000000452 5 7 -0.000000471 0.000000101 -0.000000065 6 7 -0.000000245 0.000000186 -0.000000751 7 7 -0.000001041 0.000000293 -0.000000443 8 7 0.000000644 -0.000000139 0.000000236 9 7 0.000003600 -0.000000490 -0.000002035 10 6 -0.000000582 0.000000235 -0.000000865 11 6 -0.000000898 0.000000214 0.000000059 12 6 -0.000000249 0.000000025 0.000000349 13 6 -0.000000675 0.000000101 0.000000242 14 6 -0.000000449 0.000000013 0.000000747 15 6 -0.000000859 0.000000081 0.000000607 16 6 0.000000205 -0.000000180 0.000000771 17 6 0.000001371 -0.000000442 0.000001089 18 6 0.000001240 -0.000000402 0.000000424 19 6 0.000003028 -0.000000378 -0.000001744 20 6 0.000001766 -0.000000385 -0.000000125 21 6 0.000002439 -0.000000563 0.000000039 22 6 0.000002949 -0.000000599 -0.000000495 23 6 0.000002765 -0.000000474 -0.000001079 24 6 0.000002003 -0.000000261 -0.000001184 25 6 0.000001580 -0.000000236 -0.000000737 26 6 -0.000001332 0.000000291 0.000000207 27 6 -0.000001755 0.000000449 -0.000000353 28 6 -0.000002366 0.000000594 -0.000000359 29 6 -0.000002727 0.000000593 0.000000192 30 6 -0.000002385 0.000000422 0.000000762 31 6 -0.000001748 0.000000268 0.000000761 32 1 -0.000000562 0.000000362 -0.000001392 33 1 -0.000001099 0.000000158 0.000000601 34 1 -0.000000021 0.000000089 -0.000000426 35 1 -0.000000669 -0.000000038 0.000001229 36 1 0.000001820 -0.000000623 0.000001342 37 1 0.000002584 -0.000000667 0.000000525 38 1 0.000003411 -0.000000711 -0.000000380 39 1 0.000001854 -0.000000138 -0.000001755 40 1 0.000001049 -0.000000101 -0.000000868 41 1 -0.000001494 0.000000456 -0.000000780 42 1 -0.000003254 0.000000710 0.000000173 43 1 -0.000002609 0.000000397 0.000001199 44 1 -0.000000340 -0.000000062 0.000000861 45 1 0.000000258 -0.000000108 0.000000217 46 1 -0.000000685 0.000000136 0.000000133 47 1 -0.000000716 0.000000004 0.000000991 48 1 -0.000001371 0.000000206 0.000000638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003600 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000018 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 108 Trust test= 0.00D+00 RLast= 7.05D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 1 Eigenvalues --- 0.00163 0.00221 0.00313 0.00587 0.00631 Eigenvalues --- 0.00720 0.00791 0.00971 0.01284 0.01524 Eigenvalues --- 0.01723 0.01837 0.01870 0.01954 0.01995 Eigenvalues --- 0.02047 0.02120 0.02130 0.02161 0.02171 Eigenvalues --- 0.02195 0.02207 0.02209 0.02217 0.02230 Eigenvalues --- 0.02240 0.02246 0.02262 0.02331 0.02418 Eigenvalues --- 0.02595 0.02881 0.03828 0.04364 0.04554 Eigenvalues --- 0.04986 0.05257 0.05327 0.05485 0.05590 Eigenvalues --- 0.05677 0.05810 0.06347 0.06753 0.06974 Eigenvalues --- 0.07800 0.08172 0.08585 0.09102 0.12235 Eigenvalues --- 0.12783 0.14862 0.14973 0.15410 0.15699 Eigenvalues --- 0.15895 0.15944 0.15999 0.16006 0.16007 Eigenvalues --- 0.16023 0.16052 0.16228 0.16400 0.17992 Eigenvalues --- 0.19088 0.19244 0.20087 0.20366 0.21362 Eigenvalues --- 0.21976 0.22158 0.22719 0.23064 0.23154 Eigenvalues --- 0.23601 0.23939 0.24724 0.24887 0.25016 Eigenvalues --- 0.25172 0.25285 0.25857 0.26529 0.26944 Eigenvalues --- 0.28679 0.29109 0.30294 0.30926 0.31054 Eigenvalues --- 0.32976 0.33331 0.33663 0.34377 0.34473 Eigenvalues --- 0.34524 0.34587 0.34805 0.35271 0.35368 Eigenvalues --- 0.35400 0.35462 0.35506 0.35519 0.35573 Eigenvalues --- 0.35928 0.35980 0.36039 0.36592 0.36927 Eigenvalues --- 0.37951 0.39094 0.39499 0.41634 0.42233 Eigenvalues --- 0.42537 0.43013 0.43899 0.45263 0.45665 Eigenvalues --- 0.45869 0.46656 0.47027 0.47178 0.48081 Eigenvalues --- 0.48820 0.49285 0.49362 0.49792 0.50377 Eigenvalues --- 0.51604 0.51760 0.53002 0.54497 0.57159 Eigenvalues --- 0.62242 0.62811 1.27374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-2.99204397D-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= 1.63287122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000267 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 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A21 1.91760 0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 -0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 -0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 -0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.12288 D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 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 0.000003 0.000004 YES Predicted change in Energy=-3.243332D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732517 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389830 9.349992 -0.061224 4 8 0 1.184741 8.320883 4.460774 5 7 0 1.092981 11.284484 4.951489 6 7 0 2.380359 11.051876 5.318095 7 7 0 2.220250 12.969414 4.100025 8 7 0 -0.463667 7.306941 6.529714 9 7 0 3.539811 3.964048 12.103399 10 6 0 3.003849 12.093692 4.783392 11 6 0 1.024065 12.419381 4.223703 12 6 0 0.045828 10.324108 5.215890 13 6 0 0.056652 9.131727 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270195 7.079252 3.493595 16 6 0 -1.411893 7.883538 5.839437 17 6 0 -2.157584 7.392681 8.099641 18 6 0 -0.862688 7.023908 7.818929 19 6 0 2.790180 4.486666 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238645 6.219873 10.101288 22 6 0 0.645796 5.601358 10.966849 23 6 0 1.875802 5.122805 10.486940 24 6 0 2.198797 5.276642 9.130308 25 6 0 1.304631 5.896007 8.273029 26 6 0 0.169395 9.633573 2.793554 27 6 0 1.243579 9.251477 1.988598 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509900 2.234350 32 1 0 4.070346 12.227337 4.902236 33 1 0 0.090705 12.798654 3.829352 34 1 0 1.032281 7.882797 5.316704 35 1 0 -2.099170 8.953714 4.149173 36 1 0 -2.714831 7.264419 9.016371 37 1 0 -1.179099 6.595646 10.492201 38 1 0 0.396908 5.487937 12.016530 39 1 0 3.148572 4.907455 8.758163 40 1 0 1.552448 6.009480 7.223281 41 1 0 1.997059 8.581106 2.381976 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421842 11.678351 0.572183 44 1 0 -0.907443 10.855147 5.170799 45 1 0 0.181779 9.945581 6.231837 46 1 0 -0.407542 6.442086 3.701686 47 1 0 -2.179267 6.492771 3.644796 48 1 0 -1.228695 7.381412 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390531 3.511875 5.527329 3.005354 0.000000 6 N 6.195252 4.786572 5.642124 3.102067 1.358620 7 N 7.521482 4.639834 5.517695 4.776113 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553548 9 N 9.351854 12.655769 13.353236 9.107035 10.522622 10 C 7.371356 5.257158 5.601358 4.200871 2.081944 11 C 6.333113 3.419199 5.444912 4.108492 1.349967 12 C 3.972753 2.954429 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883449 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170870 2.972287 4.316165 17 C 1.712778 6.225655 9.545143 5.027331 5.968515 18 C 2.547732 6.283744 8.836648 4.141415 5.495395 19 C 8.185857 11.530427 12.433125 8.066907 9.504886 20 C 3.980545 7.573196 9.575704 4.831141 6.284406 21 C 4.689027 8.672847 10.953683 6.185117 7.344654 22 C 6.064040 9.901534 11.777619 7.072149 8.287487 23 C 6.766773 10.173407 11.375285 6.857110 8.319875 24 C 6.303004 9.258990 10.055493 5.665710 7.401320 25 C 4.991266 7.934451 9.086663 4.519700 6.333491 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642180 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537796 29 C 7.772227 3.622122 2.354021 4.941210 4.900573 30 C 6.839015 2.350311 3.611551 4.792170 4.388054 31 C 5.521169 1.361283 4.067239 3.678920 3.379329 32 H 8.287189 6.308313 5.978225 4.876677 3.123476 33 H 6.261988 2.781405 5.684701 4.652531 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316082 6.167301 3.358816 4.033116 36 H 2.444855 7.112510 10.621201 6.089027 6.869034 37 H 4.402770 8.686782 11.475995 6.703902 7.605724 38 H 6.756448 10.767656 12.835862 8.107757 9.165112 39 H 7.133432 9.701815 9.904212 5.828866 7.706019 40 H 4.942602 7.310854 8.057558 3.620668 5.761755 41 H 6.559473 4.515544 2.591270 2.246993 3.837709 42 H 8.803281 4.510668 2.595920 5.984756 5.857770 43 H 7.264573 2.562312 4.511242 5.760903 5.065351 44 H 3.722411 2.353768 6.364869 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261738 4.762672 5.517309 2.577103 5.221341 47 H 3.561549 4.510442 6.540255 3.914635 5.947736 48 H 4.657979 3.647269 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856031 6.720893 0.000000 9 N 9.880384 12.119895 7.633396 0.000000 10 C 1.326660 1.359378 6.163302 10.952664 0.000000 11 C 2.215242 1.322381 5.802420 11.828408 2.082995 12 C 2.447473 3.601515 3.330018 10.004801 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342600 6.713839 16 C 4.969037 6.487230 1.306935 8.894886 6.191882 17 C 6.459073 8.140167 2.311142 7.761824 7.728997 18 C 5.744219 7.660536 1.378913 6.863047 7.061679 19 C 8.941315 11.189119 6.481599 1.169066 10.067377 20 C 6.237570 8.344116 2.458080 5.399326 7.546449 21 C 7.286039 9.360428 3.740119 4.834659 8.561280 22 C 8.038984 10.194137 4.881402 3.513952 9.270703 23 C 7.881968 10.123271 5.089519 2.593180 9.077236 24 C 6.922374 9.191461 4.239566 3.515749 8.125020 25 C 6.039189 8.263499 2.856004 4.837378 7.312742 26 C 3.643247 4.128039 4.446670 11.409489 4.248031 27 C 3.952119 4.385779 5.226628 11.642112 4.357477 28 C 4.918928 4.777872 6.574988 12.974510 5.004461 29 C 5.552611 4.951066 7.235638 14.029522 5.518920 30 C 5.332186 4.711064 6.699509 13.846436 5.424422 31 C 4.435201 4.291559 5.366327 12.599317 4.814529 32 H 2.100168 2.148739 6.885946 10.973612 1.081388 33 H 3.241929 2.153459 6.144770 12.585962 3.145405 34 H 3.443889 5.363324 2.010190 8.228215 4.680078 35 H 5.082798 5.897936 3.324712 10.952835 6.025155 36 H 7.347315 9.004025 3.354551 7.716394 8.599029 37 H 7.700591 9.645746 4.088898 5.638207 8.961923 38 H 8.930875 11.043919 5.844187 3.493941 10.136588 39 H 7.083652 9.357095 4.875632 3.497669 8.213510 40 H 5.453524 7.657765 2.495828 5.652341 6.713959 41 H 3.856477 4.717918 4.988226 10.872137 4.372492 42 H 6.461343 5.622913 8.310417 15.045031 6.277034 43 H 6.113336 5.232336 7.451141 14.734225 6.123196 44 H 3.296974 3.924174 3.825357 10.739006 4.120956 45 H 2.625370 4.224163 2.732719 9.029416 3.830986 46 H 5.624529 7.047693 2.957848 9.607864 6.689419 47 H 6.661498 7.842824 3.453825 10.519043 7.715660 48 H 5.895608 6.772261 4.157422 11.301402 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100246 4.665224 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824862 8.918114 8.954650 8.915427 9.236508 20 C 7.604731 5.292657 5.291704 4.925257 5.461590 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596798 7.465778 7.634574 7.344875 7.855235 23 C 9.653684 7.627996 7.656016 7.542655 7.914029 24 C 8.744912 6.740539 6.597703 6.588671 6.859727 25 C 7.683109 5.526189 5.331796 5.225053 5.556329 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883232 3.605629 2.533141 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661643 29 C 4.505432 5.089122 4.347359 5.119209 5.140531 30 C 3.956285 4.385210 3.843009 4.429215 4.714279 31 C 3.284799 3.094347 2.554124 3.136399 3.689766 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688179 4.728253 5.888662 34 H 4.666402 2.635005 1.925440 2.499081 3.044800 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605943 5.843113 4.944191 5.711595 37 H 8.835377 6.575814 6.874484 6.320231 7.015886 38 H 10.448272 8.352276 8.609773 8.280079 8.829040 39 H 9.027950 7.177384 6.926029 7.062038 7.208182 40 H 7.096723 4.991546 4.581050 4.591884 4.798154 41 H 4.367039 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136785 5.430822 6.169834 6.107951 43 H 4.457038 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873576 7.236565 6.587199 10.638896 7.431943 28 C 6.124172 8.520644 7.937114 11.989094 8.813136 29 C 6.565298 8.951099 8.559978 13.004777 9.582454 30 C 5.851572 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584073 11.507730 7.753433 32 H 7.057044 8.507903 7.740646 10.170740 8.059783 33 H 5.518750 7.246704 7.083317 11.545648 8.085259 34 H 2.499447 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337466 9.912352 7.000300 42 H 7.629593 10.017276 9.638269 14.034358 10.657041 43 H 6.491892 8.693153 8.630864 13.643548 9.852467 44 H 3.087395 4.704216 4.657574 9.628756 5.810785 45 H 2.635486 3.934286 3.485104 7.940281 4.364392 46 H 2.767035 4.827865 4.182985 8.539177 5.062357 47 H 2.709160 4.544883 4.408954 9.405558 5.572300 48 H 3.437284 5.731460 5.399260 10.211813 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953350 6.729250 27 C 8.786543 9.710288 9.469290 8.228960 7.124393 28 C 10.167528 11.096464 10.839081 9.581544 8.497248 29 C 10.895242 11.921836 11.793652 10.595612 9.433059 30 C 10.339415 11.460216 11.492284 10.391080 9.145835 31 C 8.975847 10.115791 10.201886 9.148842 7.875294 32 H 9.038095 9.613047 9.299426 8.348141 7.687468 33 H 9.095383 10.151504 10.316429 9.440596 8.298579 34 H 5.222337 6.105610 5.921185 4.764072 3.572306 35 H 6.809046 8.077985 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187211 8.812775 7.516660 6.511046 42 H 11.975128 12.993440 12.840454 11.623782 10.480671 43 H 11.045305 12.216957 12.334993 11.284166 10.008605 44 H 6.800204 7.975528 8.298648 7.513066 6.253813 45 H 5.387978 6.442664 6.650924 5.853930 4.671864 46 H 6.405685 7.389109 7.279687 6.133613 4.911916 47 H 6.747353 7.898611 8.070646 7.123010 5.823591 48 H 7.807942 8.906281 8.912275 7.802880 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137272 5.033451 5.599909 6.218227 6.294830 33 H 3.331187 4.159322 4.558568 4.299040 3.487300 34 H 3.189996 3.604749 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129078 37 H 8.385500 9.232230 10.594552 11.206644 10.528680 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172408 8.265986 9.571936 10.681425 10.616889 40 H 5.888070 6.165050 7.521650 8.513249 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134610 5.198932 4.239023 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367959 3.681515 4.792439 5.532289 5.331658 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780016 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429247 5.317579 5.221535 0.000000 35 H 2.806974 7.024716 4.436372 3.509413 0.000000 36 H 7.768309 9.359236 8.087271 5.301960 5.188678 37 H 9.148133 9.514217 9.191478 5.773451 6.829424 38 H 11.056753 10.465507 10.980447 7.143300 8.951946 39 H 9.446261 8.324573 9.793608 5.017468 8.071791 40 H 7.105983 7.098507 7.729704 2.723036 5.608295 41 H 3.368773 4.893386 4.849412 3.167185 4.476708 42 H 3.388084 6.892951 5.063732 6.928185 6.006461 43 H 2.136554 7.015331 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411618 3.244074 46 H 4.338787 7.413631 6.377343 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878336 2.513375 48 H 3.170199 7.589856 5.745139 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448319 5.499925 42 H 11.038927 12.289242 14.000288 11.671773 9.542823 43 H 9.615557 11.148972 13.137814 11.564773 9.231446 44 H 5.563130 6.821618 8.796153 8.043350 5.808979 45 H 4.830384 5.587912 7.306131 6.369215 4.284225 46 H 5.851982 6.835933 8.407983 6.369380 4.053436 47 H 5.453081 6.920829 8.816593 7.552855 5.192766 48 H 6.739348 8.086655 9.892514 8.071556 5.697263 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207603 4.699950 0.000000 45 H 4.469728 7.181295 6.132354 1.771868 0.000000 46 H 3.478383 6.493976 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074939 4.793386 4.918253 48 H 3.442180 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850371178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3127 1622. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3160. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2727 372. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 -0.000000374 0.000001541 2 9 -0.000001383 0.000000120 0.000001309 3 9 -0.000002702 0.000000760 -0.000000922 4 8 -0.000000469 0.000000184 -0.000000413 5 7 -0.000000458 0.000000059 -0.000000028 6 7 -0.000000403 0.000000173 -0.000000704 7 7 -0.000000886 0.000000321 -0.000000410 8 7 0.000000550 -0.000000176 0.000000187 9 7 0.000003559 -0.000000486 -0.000002044 10 6 -0.000000619 0.000000385 -0.000000975 11 6 -0.000000859 0.000000092 0.000000183 12 6 -0.000000233 0.000000012 0.000000323 13 6 -0.000000629 0.000000149 0.000000156 14 6 -0.000000539 -0.000000022 0.000000758 15 6 -0.000000823 0.000000101 0.000000632 16 6 0.000000331 -0.000000214 0.000000817 17 6 0.000001315 -0.000000515 0.000001106 18 6 0.000001226 -0.000000262 0.000000330 19 6 0.000002991 -0.000000308 -0.000001842 20 6 0.000001739 -0.000000375 -0.000000084 21 6 0.000002446 -0.000000600 0.000000190 22 6 0.000003105 -0.000000668 -0.000000542 23 6 0.000002714 -0.000000457 -0.000001037 24 6 0.000002010 -0.000000304 -0.000001028 25 6 0.000001689 -0.000000293 -0.000000792 26 6 -0.000001455 0.000000277 0.000000223 27 6 -0.000001731 0.000000446 -0.000000340 28 6 -0.000002442 0.000000631 -0.000000396 29 6 -0.000002768 0.000000596 0.000000208 30 6 -0.000002359 0.000000401 0.000000757 31 6 -0.000001657 0.000000262 0.000000707 32 1 -0.000000548 0.000000341 -0.000001414 33 1 -0.000001167 0.000000174 0.000000558 34 1 -0.000000010 0.000000045 -0.000000389 35 1 -0.000000665 -0.000000055 0.000001222 36 1 0.000001816 -0.000000629 0.000001341 37 1 0.000002559 -0.000000653 0.000000506 38 1 0.000003389 -0.000000691 -0.000000424 39 1 0.000001839 -0.000000117 -0.000001779 40 1 0.000001034 -0.000000085 -0.000000890 41 1 -0.000001479 0.000000462 -0.000000811 42 1 -0.000003249 0.000000702 0.000000187 43 1 -0.000002601 0.000000395 0.000001196 44 1 -0.000000289 -0.000000071 0.000000853 45 1 0.000000265 -0.000000082 0.000000226 46 1 -0.000000699 0.000000136 0.000000127 47 1 -0.000000727 0.000000003 0.000000995 48 1 -0.000001374 0.000000211 0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003559 RMS 0.000001156 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 0.000000035 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 109 Trust test= 0.00D+00 RLast= 6.08D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 ITU= 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 1 Eigenvalues --- 0.00164 0.00221 0.00313 0.00587 0.00631 Eigenvalues --- 0.00719 0.00790 0.00971 0.01286 0.01523 Eigenvalues --- 0.01722 0.01838 0.01869 0.01953 0.01994 Eigenvalues --- 0.02047 0.02120 0.02130 0.02161 0.02171 Eigenvalues --- 0.02195 0.02207 0.02209 0.02217 0.02230 Eigenvalues --- 0.02240 0.02246 0.02262 0.02333 0.02418 Eigenvalues --- 0.02600 0.02882 0.03825 0.04363 0.04551 Eigenvalues --- 0.04985 0.05256 0.05325 0.05483 0.05591 Eigenvalues --- 0.05676 0.05811 0.06340 0.06751 0.06959 Eigenvalues --- 0.07803 0.08161 0.08588 0.09102 0.12240 Eigenvalues --- 0.12774 0.14868 0.14975 0.15408 0.15696 Eigenvalues --- 0.15894 0.15943 0.15997 0.16006 0.16007 Eigenvalues --- 0.16023 0.16052 0.16232 0.16400 0.18002 Eigenvalues --- 0.19098 0.19219 0.20103 0.20355 0.21367 Eigenvalues --- 0.21980 0.22155 0.22713 0.23054 0.23147 Eigenvalues --- 0.23597 0.23939 0.24719 0.24885 0.25017 Eigenvalues --- 0.25170 0.25292 0.25867 0.26523 0.26949 Eigenvalues --- 0.28656 0.29128 0.30284 0.30910 0.31053 Eigenvalues --- 0.32970 0.33332 0.33662 0.34370 0.34474 Eigenvalues --- 0.34527 0.34586 0.34790 0.35272 0.35366 Eigenvalues --- 0.35400 0.35469 0.35505 0.35519 0.35568 Eigenvalues --- 0.35916 0.35981 0.36032 0.36594 0.36936 Eigenvalues --- 0.37964 0.39011 0.39515 0.41747 0.42229 Eigenvalues --- 0.42505 0.43008 0.43909 0.45259 0.45664 Eigenvalues --- 0.45924 0.46656 0.47024 0.47179 0.48091 Eigenvalues --- 0.48813 0.49250 0.49384 0.49815 0.50378 Eigenvalues --- 0.51607 0.51773 0.53000 0.54532 0.57155 Eigenvalues --- 0.62247 0.62829 1.27369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-8.33629821D-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= 1.63526808D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76613 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 -0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 -0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 -0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 -0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 -0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 -0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 -0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 -0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 0.00000 0.00000 -0.00000 -0.00000 1.98707 A40 2.13953 -0.00000 0.00000 -0.00000 -0.00000 2.13953 A41 2.15658 0.00000 0.00000 0.00000 0.00000 2.15658 A42 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A43 2.10245 0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20323 -0.00000 0.00000 -0.00000 -0.00000 2.20323 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 0.00000 0.00000 0.00000 0.00000 2.09263 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 -0.00000 0.00000 -0.00000 -0.00000 2.09630 A58 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A59 2.08829 0.00000 0.00000 0.00000 0.00000 2.08829 A60 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 -0.00000 0.00000 -0.00000 -0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 -0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 -0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A78 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 -0.00000 0.00000 -0.00000 -0.00000 2.12053 A80 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A81 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A82 2.05418 -0.00000 0.00000 -0.00000 -0.00000 2.05418 A83 2.15122 0.00000 0.00000 0.00000 0.00000 2.15122 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12077 -0.00000 0.00000 -0.00000 -0.00000 -3.12078 D5 1.21597 -0.00000 0.00000 -0.00000 -0.00000 1.21597 D6 -0.88240 0.00000 0.00000 -0.00000 -0.00000 -0.88240 D7 -2.97685 0.00000 0.00000 -0.00000 -0.00000 -2.97685 D8 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D9 3.04117 -0.00000 0.00000 0.00000 0.00000 3.04117 D10 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D11 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D12 -3.03408 0.00000 0.00000 -0.00000 -0.00000 -3.03408 D13 0.12438 -0.00000 0.00000 -0.00000 -0.00000 0.12438 D14 -1.35391 -0.00000 0.00000 -0.00000 -0.00000 -1.35392 D15 2.79310 -0.00000 0.00000 -0.00000 -0.00000 2.79310 D16 0.75410 0.00000 0.00000 -0.00000 -0.00000 0.75410 D17 1.65459 -0.00000 0.00000 0.00000 0.00000 1.65459 D18 -0.48158 -0.00000 0.00000 0.00000 0.00000 -0.48158 D19 -2.52057 0.00000 0.00000 0.00000 0.00000 -2.52057 D20 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D21 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D22 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D23 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D24 0.00897 -0.00000 0.00000 0.00000 0.00000 0.00897 D25 3.13274 0.00000 0.00000 0.00000 0.00000 3.13275 D26 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D27 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D28 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D29 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0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.626661D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890279 8.119133 6.732515 2 9 0 -1.803773 10.940495 2.996053 3 9 0 2.389826 9.349991 -0.061227 4 8 0 1.184741 8.320881 4.460772 5 7 0 1.092983 11.284481 4.951491 6 7 0 2.380361 11.051871 5.318097 7 7 0 2.220254 12.969411 4.100029 8 7 0 -0.463668 7.306940 6.529713 9 7 0 3.539813 3.964058 12.103402 10 6 0 3.003852 12.093688 4.783395 11 6 0 1.024069 12.419379 4.223707 12 6 0 0.045830 10.324106 5.215891 13 6 0 0.056652 9.131726 4.223250 14 6 0 -1.257236 8.303654 4.407637 15 6 0 -1.270198 7.079253 3.493593 16 6 0 -1.411894 7.883537 5.839436 17 6 0 -2.157586 7.392676 8.099639 18 6 0 -0.862689 7.023905 7.818928 19 6 0 2.790182 4.486673 11.374265 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219871 10.101287 22 6 0 0.645795 5.601359 10.966849 23 6 0 1.875803 5.122809 10.486941 24 6 0 2.198800 5.276648 9.130310 25 6 0 1.304633 5.896010 8.273030 26 6 0 0.169395 9.633573 2.793553 27 6 0 1.243577 9.251476 1.988596 28 6 0 1.342938 9.736414 0.693249 29 6 0 0.407535 10.602376 0.147271 30 6 0 -0.664470 10.996175 0.941096 31 6 0 -0.760945 10.509901 2.234351 32 1 0 4.070350 12.227331 4.902239 33 1 0 0.090709 12.798653 3.829355 34 1 0 1.032281 7.882795 5.316702 35 1 0 -2.099170 8.953715 4.149173 36 1 0 -2.714834 7.264412 9.016369 37 1 0 -1.179103 6.595640 10.492199 38 1 0 0.396906 5.487936 12.016530 39 1 0 3.148576 4.907464 8.758166 40 1 0 1.552451 6.009485 7.223282 41 1 0 1.997057 8.581104 2.381972 42 1 0 0.521069 10.960455 -0.869284 43 1 0 -1.421842 11.678355 0.572186 44 1 0 -0.907440 10.855146 5.170800 45 1 0 0.181780 9.945578 6.231837 46 1 0 -0.407545 6.442086 3.701683 47 1 0 -2.179270 6.492772 3.644794 48 1 0 -1.228698 7.381413 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806426 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669830 4.235446 4.791636 0.000000 5 N 5.390534 3.511875 5.527332 3.005354 0.000000 6 N 6.195255 4.786572 5.642128 3.102067 1.358620 7 N 7.521485 4.639834 5.517699 4.776113 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553546 9 N 9.351853 12.655766 13.353237 9.107034 10.522614 10 C 7.371359 5.257158 5.601363 4.200872 2.081944 11 C 6.333116 3.419199 5.444914 4.108491 1.349967 12 C 3.972756 2.954429 5.855868 2.424920 1.445254 13 C 4.000770 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767842 3.929560 5.584691 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972288 4.316165 17 C 1.712778 6.225656 9.545144 5.027332 5.968517 18 C 2.547732 6.283744 8.836649 4.141416 5.495394 19 C 8.185856 11.530424 12.433126 8.066906 9.504878 20 C 3.980545 7.573195 9.575705 4.831142 6.284403 21 C 4.689027 8.672846 10.953685 6.185118 7.344652 22 C 6.064040 9.901532 11.777620 7.072149 8.287484 23 C 6.766773 10.173405 11.375286 6.857109 8.319869 24 C 6.303005 9.258988 10.055495 5.665709 7.401312 25 C 4.991267 7.934450 9.086664 4.519699 6.333485 26 C 5.212538 2.375383 3.627741 2.352383 2.869706 27 C 6.393414 3.626858 2.350610 2.642181 3.596461 28 C 7.550395 4.080994 1.347045 4.027777 4.537798 29 C 7.772227 3.622122 2.354021 4.941210 4.900575 30 C 6.839016 2.350311 3.611551 4.792171 4.388056 31 C 5.521170 1.361283 4.067239 3.678920 3.379330 32 H 8.287192 6.308313 5.978230 4.876678 3.123476 33 H 6.261991 2.781404 5.684702 4.652530 2.134586 34 H 4.176944 4.772646 5.737396 0.973540 3.421774 35 H 2.827727 2.316083 6.167300 3.358816 4.033117 36 H 2.444855 7.112511 10.621202 6.089029 6.869036 37 H 4.402769 8.686782 11.475997 6.703904 7.605725 38 H 6.756448 10.767655 12.835864 8.107758 9.165110 39 H 7.133432 9.701813 9.904213 5.828864 7.706009 40 H 4.942602 7.310853 8.057559 3.620666 5.761747 41 H 6.559474 4.515544 2.591270 2.246994 3.837711 42 H 8.803281 4.510667 2.595920 5.984756 5.857773 43 H 7.264573 2.562311 4.511242 5.760903 5.065353 44 H 3.722415 2.353767 6.364869 3.362122 2.057698 45 H 3.608895 3.924612 6.695734 2.604274 2.064520 46 H 4.261737 4.762673 5.517308 2.577103 5.221341 47 H 3.561546 4.510444 6.540254 3.914635 5.947737 48 H 4.657978 3.647270 4.821307 3.282499 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856030 6.720892 0.000000 9 N 9.880374 12.119885 7.633396 0.000000 10 C 1.326660 1.359378 6.163300 10.952654 0.000000 11 C 2.215241 1.322381 5.802418 11.828399 2.082995 12 C 2.447473 3.601515 3.330016 10.004796 3.473956 13 C 3.207066 4.407288 2.986696 10.046592 4.215800 14 C 4.649059 5.827251 2.475156 10.053287 5.715105 15 C 5.695357 6.873499 3.149660 10.342604 6.713840 16 C 4.969037 6.487230 1.306935 8.894885 6.191882 17 C 6.459075 8.140169 2.311142 7.761823 7.728999 18 C 5.744218 7.660535 1.378913 6.863047 7.061678 19 C 8.941306 11.189110 6.481599 1.169066 10.067367 20 C 6.237567 8.344113 2.458080 5.399325 7.546445 21 C 7.286037 9.360426 3.740119 4.834658 8.561278 22 C 8.038980 10.194132 4.881402 3.513951 9.270699 23 C 7.881961 10.123263 5.089519 2.593179 9.077228 24 C 6.922365 9.191452 4.239566 3.515748 8.125011 25 C 6.039182 8.263492 2.856004 4.837378 7.312735 26 C 3.643249 4.128041 4.446670 11.409487 4.248033 27 C 3.952122 4.385782 5.226629 11.642112 4.357480 28 C 4.918932 4.777877 6.574989 12.974511 5.004465 29 C 5.552614 4.951071 7.235638 14.029522 5.518924 30 C 5.332189 4.711067 6.699509 13.846434 5.424425 31 C 4.435203 4.291561 5.366327 12.599316 4.814531 32 H 2.100168 2.148738 6.885945 10.973600 1.081388 33 H 3.241929 2.153459 6.144768 12.585954 3.145405 34 H 3.443889 5.363324 2.010191 8.228214 4.680078 35 H 5.082799 5.897937 3.324712 10.952834 6.025156 36 H 7.347317 9.004027 3.354551 7.716393 8.599031 37 H 7.700591 9.645746 4.088898 5.638206 8.961923 38 H 8.930872 11.043915 5.844187 3.493940 10.136585 39 H 7.083641 9.357083 4.875632 3.497669 8.213498 40 H 5.453515 7.657757 2.495829 5.652341 6.713951 41 H 3.856480 4.717921 4.988227 10.872139 4.372495 42 H 6.461347 5.622918 8.310417 15.045031 6.277039 43 H 6.113338 5.232339 7.451140 14.734224 6.123199 44 H 3.296973 3.924174 3.825356 10.739001 4.120956 45 H 2.625369 4.224163 2.732717 9.029410 3.830986 46 H 5.624530 7.047694 2.957850 9.607869 6.689420 47 H 6.661498 7.842825 3.453826 10.519047 7.715661 48 H 5.895609 6.772263 4.157423 11.301406 6.752255 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709286 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396143 2.910351 2.515285 1.500156 2.483934 17 C 7.100248 4.665226 4.790986 3.907863 4.701207 18 C 6.752526 4.300294 4.268138 3.664742 4.344841 19 C 10.824854 8.918109 8.954648 8.915427 9.236511 20 C 7.604728 5.292655 5.291704 4.925258 5.461591 21 C 8.635641 6.386921 6.566386 6.147953 6.742718 22 C 9.596794 7.465776 7.634573 7.344875 7.855237 23 C 9.653677 7.627992 7.656014 7.542656 7.914032 24 C 8.744904 6.740533 6.597702 6.588672 6.859731 25 C 7.683103 5.526184 5.331794 5.225053 5.556332 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883234 3.605629 2.533142 3.606132 3.647278 28 C 4.445684 4.741536 3.805401 4.755037 4.661642 29 C 4.505435 5.089123 4.347359 5.119209 5.140531 30 C 3.956287 4.385211 3.843009 4.429215 4.714279 31 C 3.284801 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688179 4.728253 5.888662 34 H 4.666402 2.635005 1.925440 2.499082 3.044801 35 H 4.665941 2.759870 2.164427 1.094640 2.151881 36 H 7.970112 5.605945 5.843115 4.944191 5.711594 37 H 8.835377 6.575815 6.874485 6.320231 7.015887 38 H 10.448269 8.352274 8.609773 8.280079 8.829041 39 H 9.027941 7.177378 6.926027 7.062039 7.208186 40 H 7.096716 4.991541 4.581048 4.591885 4.798158 41 H 4.367041 3.856999 2.731054 3.843269 3.763803 42 H 5.321656 6.136786 5.430822 6.169834 6.107951 43 H 4.457040 5.054903 4.690579 5.111397 5.450629 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693982 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714599 1.404093 22 C 5.977690 4.391885 3.769425 2.450899 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806147 24 C 5.537403 4.951561 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212166 5.755862 10.343487 6.781644 27 C 4.873577 7.236566 6.587199 10.638896 7.431944 28 C 6.124172 8.520645 7.937114 11.989094 8.813137 29 C 6.565299 8.951099 8.559979 13.004777 9.582454 30 C 5.851572 8.152260 7.944985 12.773381 9.095205 31 C 4.507567 6.787437 6.584073 11.507728 7.753432 32 H 7.057044 8.507905 7.740645 10.170729 8.059780 33 H 5.518750 7.246706 7.083316 11.545641 8.085257 34 H 2.499448 4.261479 3.254187 7.163653 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409480 40 H 3.770204 4.055316 2.686400 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912353 7.000302 42 H 7.629593 10.017276 9.638269 14.034358 10.657042 43 H 6.491892 8.693153 8.630864 13.643546 9.852467 44 H 3.087395 4.704218 4.657573 9.628751 5.810783 45 H 2.635486 3.934289 3.485103 7.940275 4.364389 46 H 2.767035 4.827865 4.182986 8.539181 5.062360 47 H 2.709160 4.544881 4.408954 9.405562 5.572302 48 H 3.437284 5.731459 5.399260 10.211817 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076065 9.126251 9.080035 7.953349 6.729250 27 C 8.786544 9.710289 9.469291 8.228960 7.124393 28 C 10.167529 11.096465 10.839082 9.581545 8.497249 29 C 10.895243 11.921837 11.793652 10.595612 9.433060 30 C 10.339415 11.460216 11.492283 10.391080 9.145835 31 C 8.975847 10.115790 10.201884 9.148840 7.875293 32 H 9.038092 9.613042 9.299417 8.348130 7.687460 33 H 9.095382 10.151501 10.316423 9.440589 8.298574 34 H 5.222339 6.105610 5.921184 4.764071 3.572305 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146581 1.084731 2.158726 3.409065 3.873537 39 H 3.872940 3.409352 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142796 1.084555 41 H 8.376252 9.187213 8.812776 7.516661 6.511047 42 H 11.975129 12.993441 12.840454 11.623783 10.480671 43 H 11.045305 12.216956 12.334991 11.284165 10.008604 44 H 6.800203 7.975525 8.298644 7.513061 6.253809 45 H 5.387976 6.442661 6.650919 5.853923 4.671858 46 H 6.405688 7.389112 7.279691 6.133618 4.911920 47 H 6.747354 7.898613 8.070650 7.123015 5.823596 48 H 7.807943 8.906283 8.912278 7.802885 6.527036 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137274 5.033455 5.599914 6.218232 6.294833 33 H 3.331187 4.159322 4.558569 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940054 5.001687 4.064697 36 H 7.256385 8.307047 9.583873 9.977579 9.129078 37 H 8.385501 9.232232 10.594553 11.206645 10.528681 38 H 10.114413 10.744326 12.131002 12.924276 12.415009 39 H 8.172406 8.265986 9.571936 10.681425 10.616888 40 H 5.888069 6.165050 7.521650 8.513249 8.321519 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134610 5.198932 4.239023 45 H 3.452433 4.428802 5.662861 6.124075 5.460022 46 H 3.367959 3.681514 4.792438 5.532288 5.331658 47 H 4.013161 4.697799 5.624835 5.984402 5.466739 48 H 2.673780 3.133152 3.901838 4.280964 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780017 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317578 5.221534 0.000000 35 H 2.806974 7.024717 4.436372 3.509413 0.000000 36 H 7.768310 9.359238 8.087274 5.301962 5.188678 37 H 9.148133 9.514218 9.191478 5.773452 6.829423 38 H 11.056752 10.465503 10.980444 7.143300 8.951945 39 H 9.446259 8.324559 9.793599 5.017466 8.071791 40 H 7.105982 7.098497 7.729698 2.723034 5.608295 41 H 3.368773 4.893389 4.849412 3.167186 4.476708 42 H 3.388084 6.892956 5.063733 6.928185 6.006460 43 H 2.136554 7.015334 3.761919 6.552818 4.547227 44 H 2.960301 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411618 3.244074 46 H 4.338787 7.413632 6.377343 2.599428 3.061066 47 H 4.487574 8.574618 6.704550 3.878337 2.513375 48 H 3.170200 7.589858 5.745140 3.689991 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304134 0.000000 40 H 4.795802 4.300091 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244650 7.448320 5.499925 42 H 11.038928 12.289243 14.000288 11.671773 9.542823 43 H 9.615557 11.148972 13.137813 11.564772 9.231445 44 H 5.563132 6.821619 8.796151 8.043344 5.808974 45 H 4.830387 5.587913 7.306129 6.369207 4.284218 46 H 5.851981 6.835934 8.407985 6.369386 4.053441 47 H 5.453079 6.920829 8.816594 7.552861 5.192772 48 H 6.739347 8.086655 9.892515 8.071561 5.697268 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207603 4.699950 0.000000 45 H 4.469729 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493976 6.183936 4.677959 4.361587 47 H 4.837101 6.901370 6.074939 4.793386 4.918253 48 H 3.442179 5.181586 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420619 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849384009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000002 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3283. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3283. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2591 2472. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000610 -0.000000398 0.000001514 2 9 -0.000001388 0.000000093 0.000001306 3 9 -0.000002753 0.000000762 -0.000000892 4 8 -0.000000470 0.000000164 -0.000000452 5 7 -0.000000422 0.000000110 -0.000000070 6 7 -0.000000253 0.000000155 -0.000000733 7 7 -0.000001013 0.000000243 -0.000000415 8 7 0.000000640 -0.000000173 0.000000296 9 7 0.000003529 -0.000000438 -0.000002107 10 6 -0.000000583 0.000000293 -0.000000888 11 6 -0.000000980 0.000000229 0.000000032 12 6 -0.000000235 0.000000041 0.000000349 13 6 -0.000000679 0.000000096 0.000000232 14 6 -0.000000435 0.000000023 0.000000730 15 6 -0.000000856 0.000000091 0.000000605 16 6 0.000000240 -0.000000185 0.000000782 17 6 0.000001417 -0.000000463 0.000001090 18 6 0.000001260 -0.000000391 0.000000410 19 6 0.000003483 -0.000000701 -0.000001300 20 6 0.000001740 -0.000000375 -0.000000124 21 6 0.000002377 -0.000000509 -0.000000076 22 6 0.000002696 -0.000000498 -0.000000405 23 6 0.000002615 -0.000000371 -0.000001220 24 6 0.000002069 -0.000000227 -0.000001470 25 6 0.000001464 -0.000000168 -0.000000791 26 6 -0.000001368 0.000000294 0.000000232 27 6 -0.000001737 0.000000447 -0.000000366 28 6 -0.000002377 0.000000595 -0.000000360 29 6 -0.000002728 0.000000592 0.000000197 30 6 -0.000002382 0.000000421 0.000000762 31 6 -0.000001725 0.000000261 0.000000739 32 1 -0.000000561 0.000000347 -0.000001387 33 1 -0.000001095 0.000000162 0.000000605 34 1 -0.000000031 0.000000090 -0.000000424 35 1 -0.000000674 -0.000000035 0.000001223 36 1 0.000001823 -0.000000620 0.000001329 37 1 0.000002607 -0.000000678 0.000000523 38 1 0.000003416 -0.000000730 -0.000000303 39 1 0.000001924 -0.000000172 -0.000001758 40 1 0.000001053 -0.000000107 -0.000000848 41 1 -0.000001493 0.000000455 -0.000000786 42 1 -0.000003251 0.000000708 0.000000172 43 1 -0.000002612 0.000000398 0.000001199 44 1 -0.000000348 -0.000000062 0.000000862 45 1 0.000000257 -0.000000113 0.000000220 46 1 -0.000000682 0.000000130 0.000000135 47 1 -0.000000721 0.000000004 0.000000995 48 1 -0.000001368 0.000000207 0.000000636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003529 RMS 0.000001156 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 0.000000038 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 110 Trust test= 0.00D+00 RLast= 8.54D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 ITU= -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 1 Eigenvalues --- 0.00163 0.00221 0.00314 0.00586 0.00630 Eigenvalues --- 0.00719 0.00788 0.00968 0.01282 0.01522 Eigenvalues --- 0.01721 0.01838 0.01869 0.01952 0.01993 Eigenvalues --- 0.02047 0.02120 0.02130 0.02161 0.02171 Eigenvalues --- 0.02196 0.02207 0.02209 0.02216 0.02230 Eigenvalues --- 0.02240 0.02246 0.02262 0.02332 0.02420 Eigenvalues --- 0.02599 0.02883 0.03825 0.04364 0.04550 Eigenvalues --- 0.04985 0.05255 0.05325 0.05480 0.05591 Eigenvalues --- 0.05675 0.05812 0.06349 0.06747 0.06975 Eigenvalues --- 0.07798 0.08155 0.08585 0.09100 0.12238 Eigenvalues --- 0.12771 0.14866 0.14973 0.15407 0.15697 Eigenvalues --- 0.15892 0.15942 0.15994 0.16007 0.16008 Eigenvalues --- 0.16023 0.16053 0.16235 0.16399 0.18000 Eigenvalues --- 0.19105 0.19241 0.20101 0.20359 0.21372 Eigenvalues --- 0.21980 0.22155 0.22711 0.23056 0.23144 Eigenvalues --- 0.23591 0.23940 0.24718 0.24889 0.25017 Eigenvalues --- 0.25167 0.25294 0.25863 0.26526 0.26952 Eigenvalues --- 0.28668 0.29115 0.30292 0.30904 0.31066 Eigenvalues --- 0.32975 0.33332 0.33667 0.34375 0.34474 Eigenvalues --- 0.34528 0.34587 0.34802 0.35269 0.35362 Eigenvalues --- 0.35401 0.35476 0.35506 0.35521 0.35583 Eigenvalues --- 0.35925 0.35982 0.36035 0.36597 0.36948 Eigenvalues --- 0.37970 0.39100 0.39482 0.41639 0.42237 Eigenvalues --- 0.42523 0.43042 0.43903 0.45267 0.45676 Eigenvalues --- 0.45855 0.46656 0.47031 0.47179 0.48089 Eigenvalues --- 0.48828 0.49277 0.49345 0.49850 0.50382 Eigenvalues --- 0.51599 0.51779 0.52996 0.54524 0.57144 Eigenvalues --- 0.62258 0.62835 1.27373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-9.55476574D-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= 1.63373211D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000323 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76613 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 -0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.926300D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119136 6.732517 2 9 0 -1.803776 10.940492 2.996050 3 9 0 2.389830 9.349992 -0.061224 4 8 0 1.184741 8.320883 4.460774 5 7 0 1.092981 11.284484 4.951489 6 7 0 2.380358 11.051875 5.318096 7 7 0 2.220252 12.969413 4.100025 8 7 0 -0.463667 7.306941 6.529714 9 7 0 3.539812 3.964050 12.103399 10 6 0 3.003850 12.093691 4.783394 11 6 0 1.024066 12.419380 4.223703 12 6 0 0.045828 10.324108 5.215890 13 6 0 0.056652 9.131727 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270196 7.079252 3.493595 16 6 0 -1.411893 7.883538 5.839437 17 6 0 -2.157584 7.392680 8.099641 18 6 0 -0.862688 7.023907 7.818929 19 6 0 2.790181 4.486667 11.374263 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238645 6.219873 10.101287 22 6 0 0.645796 5.601358 10.966849 23 6 0 1.875803 5.122805 10.486940 24 6 0 2.198798 5.276643 9.130309 25 6 0 1.304632 5.896008 8.273029 26 6 0 0.169395 9.633573 2.793554 27 6 0 1.243579 9.251477 1.988598 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147271 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509900 2.234350 32 1 0 4.070347 12.227335 4.902238 33 1 0 0.090706 12.798654 3.829352 34 1 0 1.032281 7.882797 5.316704 35 1 0 -2.099171 8.953715 4.149173 36 1 0 -2.714832 7.264417 9.016371 37 1 0 -1.179100 6.595644 10.492201 38 1 0 0.396907 5.487936 12.016530 39 1 0 3.148573 4.907457 8.758163 40 1 0 1.552449 6.009482 7.223281 41 1 0 1.997059 8.581106 2.381976 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421842 11.678351 0.572183 44 1 0 -0.907443 10.855148 5.170798 45 1 0 0.181778 9.945581 6.231837 46 1 0 -0.407543 6.442086 3.701686 47 1 0 -2.179268 6.492771 3.644796 48 1 0 -1.228696 7.381412 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806425 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791635 0.000000 5 N 5.390532 3.511876 5.527329 3.005354 0.000000 6 N 6.195252 4.786573 5.642125 3.102067 1.358620 7 N 7.521483 4.639835 5.517695 4.776113 2.198799 8 N 2.566950 5.242649 7.467059 2.832992 4.553548 9 N 9.351854 12.655769 13.353235 9.107035 10.522621 10 C 7.371357 5.257159 5.601359 4.200871 2.081944 11 C 6.333114 3.419200 5.444911 4.108491 1.349967 12 C 3.972754 2.954429 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767843 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170870 2.972287 4.316165 17 C 1.712778 6.225656 9.545143 5.027331 5.968515 18 C 2.547732 6.283744 8.836648 4.141415 5.495395 19 C 8.185857 11.530427 12.433125 8.066907 9.504885 20 C 3.980545 7.573196 9.575704 4.831141 6.284406 21 C 4.689027 8.672847 10.953683 6.185117 7.344653 22 C 6.064040 9.901534 11.777618 7.072149 8.287487 23 C 6.766773 10.173407 11.375284 6.857109 8.319874 24 C 6.303004 9.258990 10.055493 5.665709 7.401318 25 C 4.991266 7.934451 9.086662 4.519699 6.333490 26 C 5.212538 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642180 3.596459 28 C 7.550395 4.080994 1.347045 4.027776 4.537796 29 C 7.772227 3.622122 2.354022 4.941209 4.900573 30 C 6.839015 2.350311 3.611551 4.792170 4.388055 31 C 5.521169 1.361283 4.067239 3.678920 3.379330 32 H 8.287190 6.308314 5.978226 4.876677 3.123476 33 H 6.261990 2.781405 5.684700 4.652530 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421774 35 H 2.827727 2.316082 6.167301 3.358816 4.033116 36 H 2.444855 7.112511 10.621202 6.089027 6.869035 37 H 4.402769 8.686783 11.475995 6.703902 7.605725 38 H 6.756448 10.767657 12.835862 8.107757 9.165112 39 H 7.133432 9.701815 9.904211 5.828865 7.706017 40 H 4.942602 7.310854 8.057557 3.620667 5.761753 41 H 6.559473 4.515544 2.591270 2.246993 3.837709 42 H 8.803281 4.510668 2.595920 5.984755 5.857771 43 H 7.264573 2.562312 4.511242 5.760903 5.065352 44 H 3.722413 2.353768 6.364869 3.362122 2.057698 45 H 3.608893 3.924613 6.695732 2.604274 2.064520 46 H 4.261738 4.762672 5.517309 2.577103 5.221340 47 H 3.561548 4.510442 6.540255 3.914635 5.947736 48 H 4.657979 3.647268 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856030 6.720893 0.000000 9 N 9.880381 12.119893 7.633396 0.000000 10 C 1.326660 1.359378 6.163301 10.952662 0.000000 11 C 2.215242 1.322381 5.802420 11.828406 2.082995 12 C 2.447473 3.601515 3.330018 10.004801 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149659 10.342601 6.713839 16 C 4.969037 6.487230 1.306935 8.894886 6.191881 17 C 6.459073 8.140168 2.311142 7.761824 7.728997 18 C 5.744218 7.660535 1.378913 6.863048 7.061678 19 C 8.941313 11.189117 6.481600 1.169066 10.067375 20 C 6.237569 8.344115 2.458080 5.399326 7.546447 21 C 7.286038 9.360428 3.740119 4.834659 8.561279 22 C 8.038983 10.194136 4.881402 3.513952 9.270702 23 C 7.881966 10.123269 5.089519 2.593180 9.077234 24 C 6.922372 9.191459 4.239566 3.515749 8.125018 25 C 6.039187 8.263497 2.856004 4.837379 7.312740 26 C 3.643248 4.128040 4.446670 11.409488 4.248032 27 C 3.952120 4.385779 5.226628 11.642112 4.357477 28 C 4.918929 4.777873 6.574988 12.974510 5.004462 29 C 5.552612 4.951067 7.235638 14.029522 5.518921 30 C 5.332187 4.711065 6.699509 13.846436 5.424424 31 C 4.435202 4.291560 5.366327 12.599317 4.814530 32 H 2.100168 2.148738 6.885945 10.973608 1.081388 33 H 3.241929 2.153459 6.144770 12.585961 3.145405 34 H 3.443888 5.363324 2.010190 8.228215 4.680078 35 H 5.082798 5.897937 3.324712 10.952835 6.025156 36 H 7.347315 9.004026 3.354551 7.716394 8.599029 37 H 7.700591 9.645746 4.088898 5.638207 8.961923 38 H 8.930874 11.043918 5.844187 3.493941 10.136587 39 H 7.083649 9.357092 4.875632 3.497669 8.213506 40 H 5.453521 7.657763 2.495828 5.652341 6.713956 41 H 3.856477 4.717918 4.988226 10.872137 4.372492 42 H 6.461345 5.622914 8.310417 15.045031 6.277036 43 H 6.113337 5.232338 7.451141 14.734225 6.123198 44 H 3.296974 3.924174 3.825357 10.739006 4.120956 45 H 2.625369 4.224163 2.732719 9.029416 3.830986 46 H 5.624529 7.047693 2.957848 9.607865 6.689419 47 H 6.661498 7.842824 3.453825 10.519044 7.715660 48 H 5.895608 6.772262 4.157422 11.301403 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396143 2.910351 2.515285 1.500156 2.483934 17 C 7.100247 4.665224 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824861 8.918114 8.954650 8.915428 9.236509 20 C 7.604731 5.292657 5.291704 4.925257 5.461590 21 C 8.635643 6.386923 6.566385 6.147953 6.742717 22 C 9.596798 7.465779 7.634574 7.344875 7.855235 23 C 9.653683 7.627996 7.656016 7.542655 7.914030 24 C 8.744911 6.740538 6.597703 6.588671 6.859727 25 C 7.683107 5.526188 5.331795 5.225053 5.556329 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883232 3.605629 2.533141 3.606132 3.647278 28 C 4.445681 4.741535 3.805401 4.755037 4.661643 29 C 4.505432 5.089122 4.347359 5.119209 5.140531 30 C 3.956285 4.385211 3.843009 4.429215 4.714279 31 C 3.284800 3.094347 2.554124 3.136399 3.689766 32 H 3.126838 4.462891 5.114055 6.634985 7.550393 33 H 1.081907 2.836878 3.688179 4.728253 5.888662 34 H 4.666402 2.635005 1.925440 2.499081 3.044801 35 H 4.665941 2.759870 2.164427 1.094640 2.151881 36 H 7.970111 5.605944 5.843113 4.944191 5.711595 37 H 8.835378 6.575815 6.874485 6.320231 7.015886 38 H 10.448272 8.352276 8.609773 8.280079 8.829040 39 H 9.027948 7.177384 6.926029 7.062038 7.208182 40 H 7.096721 4.991545 4.581049 4.591884 4.798155 41 H 4.367039 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136785 5.430822 6.169834 6.107951 43 H 4.457039 5.054903 4.690578 5.111397 5.450628 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168472 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169644 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424115 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873576 7.236566 6.587198 10.638896 7.431943 28 C 6.124172 8.520644 7.937114 11.989094 8.813136 29 C 6.565299 8.951099 8.559978 13.004777 9.582454 30 C 5.851572 8.152260 7.944985 12.773382 9.095205 31 C 4.507567 6.787437 6.584073 11.507730 7.753433 32 H 7.057044 8.507902 7.740645 10.170737 8.059781 33 H 5.518751 7.246705 7.083317 11.545648 8.085260 34 H 2.499447 4.261478 3.254186 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337466 9.912351 7.000300 42 H 7.629593 10.017276 9.638269 14.034358 10.657041 43 H 6.491892 8.693153 8.630864 13.643548 9.852467 44 H 3.087395 4.704217 4.657575 9.628756 5.810785 45 H 2.635486 3.934287 3.485104 7.940281 4.364392 46 H 2.767035 4.827865 4.182985 8.539178 5.062357 47 H 2.709160 4.544882 4.408954 9.405559 5.572300 48 H 3.437284 5.731460 5.399260 10.211814 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080035 7.953350 6.729250 27 C 8.786543 9.710288 9.469290 8.228959 7.124392 28 C 10.167528 11.096463 10.839080 9.581544 8.497247 29 C 10.895242 11.921836 11.793652 10.595612 9.433059 30 C 10.339415 11.460216 11.492284 10.391080 9.145835 31 C 8.975847 10.115791 10.201885 9.148841 7.875293 32 H 9.038093 9.613045 9.299423 8.348137 7.687465 33 H 9.095384 10.151505 10.316429 9.440595 8.298578 34 H 5.222337 6.105610 5.921184 4.764072 3.572305 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187211 8.812774 7.516659 6.511045 42 H 11.975128 12.993440 12.840453 11.623782 10.480670 43 H 11.045305 12.216957 12.334993 11.284166 10.008605 44 H 6.800205 7.975528 8.298648 7.513066 6.253813 45 H 5.387978 6.442664 6.650924 5.853929 4.671863 46 H 6.405686 7.389110 7.279687 6.133614 4.911916 47 H 6.747353 7.898611 8.070647 7.123010 5.823592 48 H 7.807942 8.906282 8.912276 7.802881 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137273 5.033452 5.599911 6.218229 6.294832 33 H 3.331187 4.159321 4.558567 4.299039 3.487299 34 H 3.189996 3.604749 4.990864 5.874473 5.631876 35 H 2.728791 3.991331 4.940055 5.001688 4.064698 36 H 7.256385 8.307046 9.583872 9.977579 9.129078 37 H 8.385500 9.232230 10.594552 11.206644 10.528681 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172407 8.265986 9.571935 10.681424 10.616888 40 H 5.888069 6.165050 7.521649 8.513248 8.321519 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134610 5.198931 4.239023 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367959 3.681514 4.792438 5.532288 5.331658 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780017 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429247 5.317578 5.221535 0.000000 35 H 2.806974 7.024716 4.436373 3.509413 0.000000 36 H 7.768310 9.359236 8.087273 5.301960 5.188678 37 H 9.148133 9.514216 9.191479 5.773451 6.829424 38 H 11.056753 10.465506 10.980448 7.143300 8.951946 39 H 9.446260 8.324568 9.793606 5.017468 8.071791 40 H 7.105982 7.098503 7.729703 2.723035 5.608295 41 H 3.368773 4.893386 4.849411 3.167185 4.476709 42 H 3.388084 6.892953 5.063731 6.928185 6.006461 43 H 2.136554 7.015333 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563786 3.552278 2.465640 45 H 4.145731 4.700553 3.730985 2.411618 3.244074 46 H 4.338787 7.413631 6.377343 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878336 2.513375 48 H 3.170199 7.589857 5.745139 3.689991 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448318 5.499924 42 H 11.038928 12.289242 14.000288 11.671772 9.542822 43 H 9.615557 11.148972 13.137814 11.564773 9.231445 44 H 5.563131 6.821619 8.796154 8.043350 5.808978 45 H 4.830385 5.587912 7.306131 6.369214 4.284224 46 H 5.851982 6.835933 8.407983 6.369381 4.053437 47 H 5.453081 6.920829 8.816593 7.552856 5.192767 48 H 6.739347 8.086655 9.892514 8.071557 5.697264 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207603 4.699950 0.000000 45 H 4.469728 7.181295 6.132354 1.771868 0.000000 46 H 3.478383 6.493976 6.183935 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793386 4.918253 48 H 3.442180 5.181586 4.690901 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420620 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850065937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 3479 3333. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2780 2665. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000685 -0.000000374 0.000001508 2 9 -0.000001384 0.000000121 0.000001300 3 9 -0.000002737 0.000000771 -0.000000905 4 8 -0.000000455 0.000000182 -0.000000411 5 7 -0.000000469 0.000000162 -0.000000077 6 7 -0.000000204 0.000000182 -0.000000682 7 7 -0.000001055 0.000000319 -0.000000436 8 7 0.000000609 -0.000000209 0.000000266 9 7 0.000003608 -0.000000523 -0.000001997 10 6 -0.000000617 0.000000229 -0.000000885 11 6 -0.000000855 0.000000213 0.000000106 12 6 -0.000000313 -0.000000044 0.000000325 13 6 -0.000000612 0.000000107 0.000000168 14 6 -0.000000546 -0.000000038 0.000000759 15 6 -0.000000826 0.000000092 0.000000633 16 6 0.000000171 -0.000000131 0.000000729 17 6 0.000001345 -0.000000503 0.000001055 18 6 0.000001287 -0.000000349 0.000000489 19 6 0.000003003 -0.000000314 -0.000001830 20 6 0.000001778 -0.000000388 -0.000000093 21 6 0.000002454 -0.000000562 0.000000016 22 6 0.000002947 -0.000000604 -0.000000488 23 6 0.000002752 -0.000000466 -0.000001079 24 6 0.000002004 -0.000000263 -0.000001201 25 6 0.000001582 -0.000000266 -0.000000700 26 6 -0.000001350 0.000000252 0.000000158 27 6 -0.000001728 0.000000460 -0.000000384 28 6 -0.000002418 0.000000583 -0.000000309 29 6 -0.000002717 0.000000572 0.000000178 30 6 -0.000002388 0.000000431 0.000000729 31 6 -0.000001717 0.000000281 0.000000775 32 1 -0.000000557 0.000000349 -0.000001417 33 1 -0.000001119 0.000000147 0.000000579 34 1 -0.000000015 0.000000053 -0.000000391 35 1 -0.000000660 -0.000000052 0.000001226 36 1 0.000001819 -0.000000629 0.000001340 37 1 0.000002585 -0.000000671 0.000000528 38 1 0.000003407 -0.000000710 -0.000000378 39 1 0.000001856 -0.000000132 -0.000001750 40 1 0.000001051 -0.000000099 -0.000000863 41 1 -0.000001510 0.000000488 -0.000000817 42 1 -0.000003256 0.000000713 0.000000176 43 1 -0.000002616 0.000000408 0.000001191 44 1 -0.000000297 -0.000000067 0.000000852 45 1 0.000000273 -0.000000085 0.000000257 46 1 -0.000000697 0.000000141 0.000000130 47 1 -0.000000722 0.000000010 0.000000996 48 1 -0.000001375 0.000000214 0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003608 RMS 0.000001155 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 0.000000023 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 13 14 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 111 Trust test= 0.00D+00 RLast= 7.05D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 ITU= 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 1 Eigenvalues --- 0.00163 0.00220 0.00312 0.00586 0.00630 Eigenvalues --- 0.00718 0.00787 0.00970 0.01287 0.01521 Eigenvalues --- 0.01720 0.01838 0.01868 0.01951 0.01994 Eigenvalues --- 0.02047 0.02120 0.02130 0.02161 0.02171 Eigenvalues --- 0.02196 0.02207 0.02209 0.02216 0.02230 Eigenvalues --- 0.02240 0.02246 0.02262 0.02333 0.02420 Eigenvalues --- 0.02603 0.02883 0.03823 0.04363 0.04545 Eigenvalues --- 0.04984 0.05254 0.05323 0.05479 0.05591 Eigenvalues --- 0.05675 0.05813 0.06338 0.06751 0.06961 Eigenvalues --- 0.07804 0.08147 0.08588 0.09099 0.12243 Eigenvalues --- 0.12765 0.14866 0.14969 0.15407 0.15695 Eigenvalues --- 0.15891 0.15941 0.15994 0.16007 0.16008 Eigenvalues --- 0.16023 0.16053 0.16238 0.16399 0.18007 Eigenvalues --- 0.19113 0.19215 0.20089 0.20357 0.21375 Eigenvalues --- 0.21986 0.22154 0.22702 0.23050 0.23142 Eigenvalues --- 0.23592 0.23943 0.24718 0.24885 0.25014 Eigenvalues --- 0.25167 0.25295 0.25862 0.26528 0.26954 Eigenvalues --- 0.28658 0.29090 0.30278 0.30912 0.31073 Eigenvalues --- 0.32969 0.33338 0.33670 0.34370 0.34474 Eigenvalues --- 0.34532 0.34587 0.34796 0.35274 0.35363 Eigenvalues --- 0.35401 0.35480 0.35507 0.35522 0.35577 Eigenvalues --- 0.35932 0.35981 0.36035 0.36598 0.36956 Eigenvalues --- 0.37972 0.39084 0.39475 0.41669 0.42234 Eigenvalues --- 0.42519 0.43030 0.43914 0.45265 0.45670 Eigenvalues --- 0.45897 0.46655 0.47027 0.47179 0.48092 Eigenvalues --- 0.48810 0.49267 0.49374 0.49775 0.50382 Eigenvalues --- 0.51607 0.51773 0.52998 0.54510 0.57159 Eigenvalues --- 0.62253 0.62834 1.27372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-4.12547524D-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= 1.63388455D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 -0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 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0.01381 D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.673498D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119135 6.732516 2 9 0 -1.803773 10.940495 2.996053 3 9 0 2.389827 9.349992 -0.061227 4 8 0 1.184742 8.320881 4.460772 5 7 0 1.092983 11.284482 4.951490 6 7 0 2.380361 11.051873 5.318095 7 7 0 2.220252 12.969413 4.100028 8 7 0 -0.463668 7.306940 6.529713 9 7 0 3.539812 3.964055 12.103402 10 6 0 3.003851 12.093689 4.783394 11 6 0 1.024067 12.419380 4.223706 12 6 0 0.045830 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303654 4.407636 15 6 0 -1.270196 7.079252 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157585 7.392678 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790181 4.486671 11.374265 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219872 10.101287 22 6 0 0.645795 5.601359 10.966849 23 6 0 1.875803 5.122808 10.486941 24 6 0 2.198799 5.276646 9.130310 25 6 0 1.304632 5.896009 8.273030 26 6 0 0.169395 9.633573 2.793553 27 6 0 1.243578 9.251477 1.988596 28 6 0 1.342939 9.736414 0.693249 29 6 0 0.407535 10.602376 0.147271 30 6 0 -0.664470 10.996175 0.941096 31 6 0 -0.760945 10.509901 2.234351 32 1 0 4.070348 12.227333 4.902236 33 1 0 0.090707 12.798653 3.829356 34 1 0 1.032281 7.882795 5.316702 35 1 0 -2.099170 8.953715 4.149172 36 1 0 -2.714833 7.264415 9.016369 37 1 0 -1.179102 6.595642 10.492200 38 1 0 0.396906 5.487937 12.016530 39 1 0 3.148575 4.907461 8.758165 40 1 0 1.552449 6.009483 7.223282 41 1 0 1.997058 8.581104 2.381972 42 1 0 0.521069 10.960455 -0.869284 43 1 0 -1.421842 11.678354 0.572186 44 1 0 -0.907441 10.855146 5.170800 45 1 0 0.181781 9.945578 6.231837 46 1 0 -0.407544 6.442085 3.701684 47 1 0 -2.179268 6.492772 3.644794 48 1 0 -1.228696 7.381412 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235446 4.791636 0.000000 5 N 5.390532 3.511874 5.527331 3.005355 0.000000 6 N 6.195253 4.786571 5.642127 3.102068 1.358620 7 N 7.521483 4.639833 5.517699 4.776114 2.198799 8 N 2.566950 5.242648 7.467060 2.832993 4.553547 9 N 9.351854 12.655766 13.353239 9.107035 10.522617 10 C 7.371358 5.257157 5.601361 4.200872 2.081944 11 C 6.333113 3.419198 5.444914 4.108492 1.349967 12 C 3.972754 2.954428 5.855868 2.424920 1.445254 13 C 4.000770 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442615 3.834663 15 C 3.767843 3.929561 5.584691 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972288 4.316164 17 C 1.712778 6.225655 9.545144 5.027332 5.968515 18 C 2.547732 6.283743 8.836650 4.141416 5.495394 19 C 8.185856 11.530425 12.433127 8.066907 9.504880 20 C 3.980545 7.573195 9.575706 4.831142 6.284404 21 C 4.689027 8.672846 10.953685 6.185118 7.344652 22 C 6.064040 9.901532 11.777621 7.072150 8.287485 23 C 6.766773 10.173405 11.375287 6.857110 8.319871 24 C 6.303004 9.258989 10.055496 5.665709 7.401314 25 C 4.991267 7.934450 9.086665 4.519700 6.333487 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027777 4.537798 29 C 7.772226 3.622122 2.354021 4.941210 4.900574 30 C 6.839015 2.350311 3.611551 4.792171 4.388055 31 C 5.521169 1.361283 4.067239 3.678920 3.379330 32 H 8.287191 6.308312 5.978228 4.876678 3.123476 33 H 6.261988 2.781403 5.684703 4.652531 2.134586 34 H 4.176944 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316083 6.167300 3.358816 4.033117 36 H 2.444855 7.112510 10.621202 6.089029 6.869035 37 H 4.402769 8.686781 11.475997 6.703904 7.605725 38 H 6.756448 10.767655 12.835865 8.107758 9.165110 39 H 7.133432 9.701813 9.904214 5.828865 7.706013 40 H 4.942602 7.310853 8.057560 3.620667 5.761750 41 H 6.559474 4.515544 2.591270 2.246994 3.837711 42 H 8.803280 4.510667 2.595920 5.984756 5.857772 43 H 7.264572 2.562311 4.511242 5.760903 5.065352 44 H 3.722412 2.353767 6.364870 3.362122 2.057698 45 H 3.608894 3.924612 6.695733 2.604274 2.064520 46 H 4.261737 4.762674 5.517310 2.577103 5.221341 47 H 3.561547 4.510444 6.540255 3.914635 5.947737 48 H 4.657979 3.647271 4.821307 3.282499 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856031 6.720893 0.000000 9 N 9.880378 12.119889 7.633396 0.000000 10 C 1.326660 1.359378 6.163302 10.952658 0.000000 11 C 2.215242 1.322381 5.802419 11.828402 2.082995 12 C 2.447473 3.601515 3.330016 10.004797 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215800 14 C 4.649059 5.827250 2.475156 10.053287 5.715104 15 C 5.695357 6.873499 3.149659 10.342603 6.713840 16 C 4.969037 6.487230 1.306935 8.894886 6.191882 17 C 6.459075 8.140168 2.311142 7.761823 7.728999 18 C 5.744219 7.660535 1.378913 6.863047 7.061678 19 C 8.941310 11.189113 6.481599 1.169066 10.067371 20 C 6.237569 8.344114 2.458080 5.399325 7.546447 21 C 7.286038 9.360427 3.740119 4.834658 8.561279 22 C 8.038982 10.194134 4.881402 3.513951 9.270701 23 C 7.881964 10.123266 5.089519 2.593180 9.077232 24 C 6.922369 9.191456 4.239566 3.515749 8.125015 25 C 6.039185 8.263495 2.856004 4.837378 7.312738 26 C 3.643248 4.128040 4.446671 11.409488 4.248032 27 C 3.952121 4.385782 5.226629 11.642113 4.357479 28 C 4.918930 4.777876 6.574989 12.974512 5.004464 29 C 5.552613 4.951069 7.235638 14.029523 5.518922 30 C 5.332187 4.711066 6.699509 13.846435 5.424424 31 C 4.435201 4.291559 5.366327 12.599316 4.814529 32 H 2.100168 2.148738 6.885946 10.973606 1.081388 33 H 3.241929 2.153459 6.144768 12.585956 3.145405 34 H 3.443890 5.363325 2.010191 8.228215 4.680079 35 H 5.082799 5.897936 3.324712 10.952835 6.025156 36 H 7.347317 9.004026 3.354551 7.716394 8.599030 37 H 7.700592 9.645746 4.088898 5.638206 8.961924 38 H 8.930874 11.043916 5.844187 3.493941 10.136587 39 H 7.083645 9.357088 4.875632 3.497669 8.213503 40 H 5.453519 7.657761 2.495828 5.652341 6.713954 41 H 3.856479 4.717921 4.988228 10.872140 4.372495 42 H 6.461345 5.622917 8.310417 15.045032 6.277037 43 H 6.113336 5.232337 7.451141 14.734224 6.123197 44 H 3.296974 3.924174 3.825355 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047694 2.957849 9.607867 6.689420 47 H 6.661498 7.842825 3.453826 10.519046 7.715660 48 H 5.895608 6.772262 4.157422 11.301404 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100247 4.665224 4.790985 3.907863 4.701208 18 C 6.752526 4.300294 4.268138 3.664742 4.344841 19 C 10.824856 8.918110 8.954649 8.915427 9.236510 20 C 7.604729 5.292656 5.291704 4.925258 5.461591 21 C 8.635641 6.386921 6.566386 6.147953 6.742718 22 C 9.596795 7.465776 7.634573 7.344875 7.855236 23 C 9.653679 7.627993 7.656015 7.542655 7.914031 24 C 8.744907 6.740534 6.597702 6.588671 6.859729 25 C 7.683105 5.526185 5.331795 5.225053 5.556331 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883235 3.605629 2.533142 3.606132 3.647278 28 C 4.445684 4.741535 3.805401 4.755037 4.661643 29 C 4.505434 5.089123 4.347359 5.119209 5.140531 30 C 3.956286 4.385211 3.843009 4.429215 4.714280 31 C 3.284800 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688179 4.728253 5.888662 34 H 4.666402 2.635005 1.925440 2.499081 3.044800 35 H 4.665940 2.759871 2.164427 1.094640 2.151881 36 H 7.970110 5.605944 5.843114 4.944191 5.711595 37 H 8.835376 6.575814 6.874485 6.320231 7.015886 38 H 10.448269 8.352274 8.609773 8.280079 8.829041 39 H 9.027944 7.177379 6.926028 7.062038 7.208185 40 H 7.096719 4.991542 4.581048 4.591885 4.798157 41 H 4.367042 3.856999 2.731054 3.843269 3.763803 42 H 5.321656 6.136786 5.430822 6.169834 6.107951 43 H 4.457038 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269872 1.424114 2.806147 24 C 5.537403 4.951561 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343487 6.781645 27 C 4.873577 7.236566 6.587200 10.638897 7.431944 28 C 6.124172 8.520644 7.937115 11.989095 8.813137 29 C 6.565298 8.951099 8.559979 13.004778 9.582454 30 C 5.851572 8.152259 7.944985 12.773381 9.095205 31 C 4.507567 6.787436 6.584073 11.507729 7.753432 32 H 7.057045 8.507904 7.740646 10.170734 8.059782 33 H 5.518749 7.246703 7.083315 11.545643 8.085257 34 H 2.499448 4.261479 3.254188 7.163654 3.862319 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912354 7.000303 42 H 7.629593 10.017276 9.638269 14.034359 10.657042 43 H 6.491892 8.693152 8.630864 13.643547 9.852467 44 H 3.087394 4.704216 4.657572 9.628751 5.810782 45 H 2.635486 3.934287 3.485103 7.940276 4.364390 46 H 2.767035 4.827865 4.182986 8.539179 5.062358 47 H 2.709160 4.544882 4.408955 9.405561 5.572302 48 H 3.437284 5.731459 5.399260 10.211815 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076065 9.126251 9.080035 7.953350 6.729250 27 C 8.786544 9.710289 9.469291 8.228961 7.124394 28 C 10.167529 11.096465 10.839082 9.581546 8.497249 29 C 10.895243 11.921837 11.793653 10.595613 9.433060 30 C 10.339415 11.460216 11.492284 10.391080 9.145835 31 C 8.975847 10.115790 10.201885 9.148841 7.875293 32 H 9.038094 9.613045 9.299421 8.348135 7.687464 33 H 9.095381 10.151501 10.316424 9.440591 8.298575 34 H 5.222339 6.105611 5.921185 4.764072 3.572305 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146581 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142796 1.084555 41 H 8.376252 9.187214 8.812777 7.516662 6.511048 42 H 11.975129 12.993441 12.840455 11.623783 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800202 7.975525 8.298644 7.513062 6.253809 45 H 5.387976 6.442661 6.650920 5.853925 4.671859 46 H 6.405687 7.389111 7.279689 6.133616 4.911918 47 H 6.747354 7.898613 8.070649 7.123013 5.823594 48 H 7.807943 8.906283 8.912277 7.802883 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137273 5.033453 5.599912 6.218230 6.294831 33 H 3.331188 4.159323 4.558570 4.299042 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001686 4.064697 36 H 7.256385 8.307047 9.583873 9.977578 9.129078 37 H 8.385501 9.232232 10.594553 11.206644 10.528681 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172407 8.265987 9.571937 10.681426 10.616888 40 H 5.888069 6.165051 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239023 45 H 3.452433 4.428801 5.662861 6.124075 5.460022 46 H 3.367960 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697800 5.624835 5.984402 5.466739 48 H 2.673780 3.133152 3.901838 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780016 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317579 5.221535 0.000000 35 H 2.806974 7.024716 4.436372 3.509413 0.000000 36 H 7.768309 9.359238 8.087271 5.301962 5.188678 37 H 9.148133 9.514219 9.191477 5.773452 6.829424 38 H 11.056752 10.465506 10.980444 7.143301 8.951946 39 H 9.446260 8.324565 9.793602 5.017467 8.071791 40 H 7.105982 7.098502 7.729700 2.723035 5.608295 41 H 3.368773 4.893388 4.849413 3.167186 4.476708 42 H 3.388084 6.892954 5.063734 6.928185 6.006460 43 H 2.136554 7.015331 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411618 3.244075 46 H 4.338788 7.413632 6.377343 2.599427 3.061066 47 H 4.487574 8.574618 6.704550 3.878336 2.513375 48 H 3.170201 7.589857 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448321 5.499926 42 H 11.038927 12.289242 14.000288 11.671774 9.542824 43 H 9.615556 11.148971 13.137813 11.564773 9.231446 44 H 5.563130 6.821617 8.796151 8.043345 5.808975 45 H 4.830385 5.587912 7.306129 6.369209 4.284220 46 H 5.851981 6.835933 8.407984 6.369384 4.053439 47 H 5.453080 6.920829 8.816594 7.552859 5.192770 48 H 6.739347 8.086655 9.892515 8.071559 5.697266 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207604 4.699950 0.000000 45 H 4.469729 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493977 6.183937 4.677959 4.361586 47 H 4.837101 6.901371 6.074939 4.793386 4.918253 48 H 3.442178 5.181586 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420620 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849596509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1513. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3125 1563. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2585 2467. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 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 0.000000642 -0.000000408 0.000001510 2 9 -0.000001373 0.000000089 0.000001297 3 9 -0.000002752 0.000000763 -0.000000899 4 8 -0.000000474 0.000000172 -0.000000463 5 7 -0.000000478 0.000000119 -0.000000080 6 7 -0.000000217 0.000000178 -0.000000738 7 7 -0.000001037 0.000000281 -0.000000439 8 7 0.000000651 -0.000000164 0.000000259 9 7 0.000003563 -0.000000463 -0.000002073 10 6 -0.000000598 0.000000241 -0.000000864 11 6 -0.000000912 0.000000221 0.000000055 12 6 -0.000000245 0.000000013 0.000000355 13 6 -0.000000670 0.000000106 0.000000242 14 6 -0.000000445 0.000000009 0.000000742 15 6 -0.000000855 0.000000086 0.000000605 16 6 0.000000205 -0.000000176 0.000000782 17 6 0.000001392 -0.000000454 0.000001083 18 6 0.000001249 -0.000000390 0.000000428 19 6 0.000003284 -0.000000561 -0.000001488 20 6 0.000001754 -0.000000379 -0.000000132 21 6 0.000002403 -0.000000529 -0.000000038 22 6 0.000002800 -0.000000541 -0.000000437 23 6 0.000002688 -0.000000420 -0.000001154 24 6 0.000002039 -0.000000239 -0.000001356 25 6 0.000001509 -0.000000196 -0.000000768 26 6 -0.000001346 0.000000291 0.000000212 27 6 -0.000001752 0.000000452 -0.000000356 28 6 -0.000002374 0.000000592 -0.000000359 29 6 -0.000002719 0.000000590 0.000000189 30 6 -0.000002384 0.000000420 0.000000766 31 6 -0.000001743 0.000000265 0.000000759 32 1 -0.000000557 0.000000357 -0.000001393 33 1 -0.000001101 0.000000157 0.000000603 34 1 -0.000000027 0.000000088 -0.000000422 35 1 -0.000000674 -0.000000034 0.000001228 36 1 0.000001819 -0.000000622 0.000001340 37 1 0.000002591 -0.000000671 0.000000526 38 1 0.000003418 -0.000000723 -0.000000338 39 1 0.000001893 -0.000000157 -0.000001753 40 1 0.000001051 -0.000000103 -0.000000860 41 1 -0.000001493 0.000000456 -0.000000782 42 1 -0.000003253 0.000000708 0.000000172 43 1 -0.000002610 0.000000397 0.000001199 44 1 -0.000000345 -0.000000055 0.000000859 45 1 0.000000259 -0.000000108 0.000000215 46 1 -0.000000685 0.000000133 0.000000133 47 1 -0.000000720 0.000000001 0.000000993 48 1 -0.000001370 0.000000207 0.000000639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003563 RMS 0.000001155 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 0.000000020 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 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 112 Trust test= 0.00D+00 RLast= 5.65D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 ITU= 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00163 0.00220 0.00313 0.00586 0.00629 Eigenvalues --- 0.00717 0.00785 0.00967 0.01284 0.01521 Eigenvalues --- 0.01719 0.01838 0.01868 0.01951 0.01993 Eigenvalues --- 0.02048 0.02120 0.02130 0.02161 0.02171 Eigenvalues --- 0.02196 0.02207 0.02209 0.02216 0.02230 Eigenvalues --- 0.02240 0.02247 0.02262 0.02332 0.02421 Eigenvalues --- 0.02602 0.02884 0.03823 0.04365 0.04544 Eigenvalues --- 0.04984 0.05253 0.05322 0.05476 0.05591 Eigenvalues --- 0.05674 0.05814 0.06347 0.06750 0.06974 Eigenvalues --- 0.07797 0.08141 0.08586 0.09095 0.12242 Eigenvalues --- 0.12763 0.14862 0.14968 0.15406 0.15696 Eigenvalues --- 0.15891 0.15940 0.15995 0.16007 0.16007 Eigenvalues --- 0.16023 0.16053 0.16241 0.16397 0.18005 Eigenvalues --- 0.19119 0.19232 0.20098 0.20354 0.21380 Eigenvalues --- 0.21991 0.22155 0.22712 0.23046 0.23139 Eigenvalues --- 0.23589 0.23943 0.24719 0.24888 0.25014 Eigenvalues --- 0.25162 0.25298 0.25861 0.26522 0.26963 Eigenvalues --- 0.28668 0.29072 0.30286 0.30908 0.31084 Eigenvalues --- 0.32967 0.33338 0.33679 0.34372 0.34473 Eigenvalues --- 0.34535 0.34588 0.34804 0.35271 0.35362 Eigenvalues --- 0.35401 0.35484 0.35508 0.35523 0.35592 Eigenvalues --- 0.35924 0.35978 0.36038 0.36599 0.36969 Eigenvalues --- 0.37978 0.39112 0.39483 0.41633 0.42235 Eigenvalues --- 0.42528 0.43044 0.43924 0.45271 0.45675 Eigenvalues --- 0.45867 0.46655 0.47030 0.47180 0.48092 Eigenvalues --- 0.48830 0.49280 0.49365 0.49757 0.50385 Eigenvalues --- 0.51608 0.51759 0.52998 0.54496 0.57161 Eigenvalues --- 0.62252 0.62841 1.27369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-3.26138997D-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= 1.63373540D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000259 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 -0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 -0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A23 1.86419 -0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 -0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 -0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 -0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A51 2.11139 0.00000 0.00000 0.00000 0.00000 2.11139 A52 2.09653 -0.00000 0.00000 0.00000 0.00000 2.09653 A53 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A54 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A55 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A56 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A57 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A59 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08829 A60 2.09317 -0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A62 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A63 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A64 2.08014 -0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A67 2.13551 0.00000 0.00000 -0.00000 -0.00000 2.13551 A68 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 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-0.01290 D11 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D12 -3.03408 -0.00000 0.00000 0.00000 0.00000 -3.03408 D13 0.12438 0.00000 0.00000 0.00000 0.00000 0.12438 D14 -1.35391 0.00000 0.00000 0.00000 0.00000 -1.35391 D15 2.79310 0.00000 0.00000 0.00000 0.00000 2.79310 D16 0.75410 -0.00000 0.00000 -0.00000 -0.00000 0.75410 D17 1.65459 0.00000 0.00000 -0.00000 -0.00000 1.65459 D18 -0.48158 0.00000 0.00000 -0.00000 -0.00000 -0.48158 D19 -2.52057 -0.00000 0.00000 -0.00000 -0.00000 -2.52057 D20 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D21 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D22 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D23 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D24 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D25 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D26 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D27 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D28 0.00824 -0.00000 0.00000 -0.00000 -0.00000 0.00824 D29 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0.00000 -3.12288 D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.071663D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119137 6.732517 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389830 9.349992 -0.061224 4 8 0 1.184741 8.320883 4.460774 5 7 0 1.092981 11.284484 4.951489 6 7 0 2.380359 11.051875 5.318095 7 7 0 2.220250 12.969414 4.100025 8 7 0 -0.463667 7.306941 6.529714 9 7 0 3.539811 3.964049 12.103399 10 6 0 3.003849 12.093691 4.783392 11 6 0 1.024065 12.419381 4.223703 12 6 0 0.045828 10.324108 5.215890 13 6 0 0.056652 9.131727 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270195 7.079252 3.493595 16 6 0 -1.411893 7.883538 5.839437 17 6 0 -2.157584 7.392680 8.099641 18 6 0 -0.862688 7.023908 7.818929 19 6 0 2.790180 4.486666 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238645 6.219873 10.101288 22 6 0 0.645795 5.601358 10.966849 23 6 0 1.875802 5.122805 10.486940 24 6 0 2.198797 5.276642 9.130309 25 6 0 1.304631 5.896007 8.273029 26 6 0 0.169395 9.633573 2.793554 27 6 0 1.243579 9.251477 1.988598 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509900 2.234350 32 1 0 4.070346 12.227336 4.902236 33 1 0 0.090705 12.798654 3.829352 34 1 0 1.032281 7.882797 5.316704 35 1 0 -2.099170 8.953714 4.149173 36 1 0 -2.714831 7.264419 9.016371 37 1 0 -1.179099 6.595645 10.492201 38 1 0 0.396908 5.487937 12.016530 39 1 0 3.148572 4.907456 8.758163 40 1 0 1.552448 6.009481 7.223281 41 1 0 1.997059 8.581106 2.381976 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421842 11.678351 0.572183 44 1 0 -0.907443 10.855147 5.170799 45 1 0 0.181779 9.945581 6.231837 46 1 0 -0.407543 6.442086 3.701686 47 1 0 -2.179267 6.492771 3.644796 48 1 0 -1.228695 7.381412 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791635 0.000000 5 N 5.390531 3.511875 5.527329 3.005354 0.000000 6 N 6.195252 4.786572 5.642124 3.102067 1.358620 7 N 7.521482 4.639834 5.517695 4.776113 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553548 9 N 9.351854 12.655769 13.353236 9.107035 10.522622 10 C 7.371356 5.257158 5.601358 4.200871 2.081944 11 C 6.333113 3.419199 5.444912 4.108492 1.349967 12 C 3.972753 2.954429 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883449 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170870 2.972287 4.316165 17 C 1.712778 6.225655 9.545143 5.027331 5.968515 18 C 2.547732 6.283744 8.836648 4.141415 5.495395 19 C 8.185857 11.530427 12.433125 8.066907 9.504886 20 C 3.980545 7.573196 9.575704 4.831141 6.284406 21 C 4.689027 8.672847 10.953683 6.185117 7.344654 22 C 6.064040 9.901534 11.777619 7.072149 8.287487 23 C 6.766773 10.173407 11.375285 6.857110 8.319875 24 C 6.303004 9.258990 10.055493 5.665710 7.401319 25 C 4.991266 7.934451 9.086663 4.519700 6.333491 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642180 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537796 29 C 7.772227 3.622122 2.354021 4.941210 4.900573 30 C 6.839015 2.350311 3.611551 4.792170 4.388054 31 C 5.521169 1.361283 4.067239 3.678920 3.379329 32 H 8.287189 6.308313 5.978225 4.876677 3.123476 33 H 6.261988 2.781405 5.684701 4.652530 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316082 6.167301 3.358816 4.033116 36 H 2.444855 7.112510 10.621201 6.089027 6.869034 37 H 4.402770 8.686782 11.475995 6.703902 7.605725 38 H 6.756448 10.767656 12.835862 8.107757 9.165112 39 H 7.133432 9.701815 9.904212 5.828866 7.706018 40 H 4.942601 7.310854 8.057558 3.620668 5.761754 41 H 6.559473 4.515544 2.591270 2.246993 3.837709 42 H 8.803281 4.510668 2.595920 5.984756 5.857770 43 H 7.264573 2.562312 4.511242 5.760903 5.065351 44 H 3.722411 2.353768 6.364869 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261738 4.762672 5.517309 2.577103 5.221341 47 H 3.561549 4.510442 6.540255 3.914635 5.947736 48 H 4.657979 3.647269 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856031 6.720893 0.000000 9 N 9.880383 12.119895 7.633396 0.000000 10 C 1.326660 1.359378 6.163302 10.952664 0.000000 11 C 2.215242 1.322381 5.802420 11.828407 2.082995 12 C 2.447473 3.601515 3.330018 10.004801 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342600 6.713839 16 C 4.969037 6.487230 1.306935 8.894886 6.191882 17 C 6.459073 8.140167 2.311142 7.761824 7.728997 18 C 5.744219 7.660535 1.378913 6.863048 7.061678 19 C 8.941315 11.189119 6.481599 1.169066 10.067377 20 C 6.237570 8.344116 2.458080 5.399326 7.546448 21 C 7.286039 9.360428 3.740119 4.834659 8.561280 22 C 8.038984 10.194137 4.881402 3.513952 9.270703 23 C 7.881968 10.123271 5.089519 2.593180 9.077236 24 C 6.922373 9.191461 4.239566 3.515749 8.125020 25 C 6.039189 8.263498 2.856004 4.837379 7.312742 26 C 3.643247 4.128039 4.446670 11.409489 4.248031 27 C 3.952119 4.385779 5.226628 11.642112 4.357477 28 C 4.918928 4.777872 6.574988 12.974510 5.004461 29 C 5.552611 4.951066 7.235638 14.029523 5.518920 30 C 5.332186 4.711064 6.699509 13.846436 5.424423 31 C 4.435201 4.291559 5.366327 12.599317 4.814529 32 H 2.100168 2.148738 6.885946 10.973611 1.081388 33 H 3.241929 2.153459 6.144770 12.585962 3.145405 34 H 3.443889 5.363324 2.010190 8.228215 4.680078 35 H 5.082798 5.897936 3.324712 10.952835 6.025155 36 H 7.347315 9.004025 3.354551 7.716394 8.599029 37 H 7.700591 9.645746 4.088898 5.638207 8.961923 38 H 8.930875 11.043919 5.844187 3.493941 10.136588 39 H 7.083651 9.357094 4.875632 3.497669 8.213509 40 H 5.453523 7.657765 2.495828 5.652341 6.713959 41 H 3.856477 4.717918 4.988226 10.872137 4.372492 42 H 6.461343 5.622913 8.310417 15.045031 6.277034 43 H 6.113336 5.232336 7.451141 14.734225 6.123196 44 H 3.296974 3.924174 3.825357 10.739006 4.120956 45 H 2.625370 4.224163 2.732719 9.029416 3.830986 46 H 5.624529 7.047693 2.957848 9.607864 6.689419 47 H 6.661498 7.842824 3.453825 10.519043 7.715660 48 H 5.895608 6.772261 4.157422 11.301402 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396143 2.910351 2.515285 1.500156 2.483934 17 C 7.100246 4.665224 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824862 8.918114 8.954650 8.915428 9.236508 20 C 7.604731 5.292657 5.291704 4.925257 5.461590 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596798 7.465778 7.634574 7.344875 7.855235 23 C 9.653684 7.627996 7.656016 7.542655 7.914029 24 C 8.744912 6.740538 6.597703 6.588671 6.859727 25 C 7.683108 5.526188 5.331795 5.225053 5.556329 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883232 3.605629 2.533141 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661643 29 C 4.505432 5.089122 4.347359 5.119209 5.140531 30 C 3.956285 4.385210 3.843009 4.429215 4.714279 31 C 3.284799 3.094347 2.554124 3.136399 3.689766 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688179 4.728253 5.888662 34 H 4.666402 2.635005 1.925440 2.499081 3.044800 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970110 5.605943 5.843113 4.944191 5.711595 37 H 8.835377 6.575814 6.874484 6.320231 7.015886 38 H 10.448272 8.352276 8.609773 8.280079 8.829040 39 H 9.027950 7.177384 6.926029 7.062038 7.208182 40 H 7.096723 4.991546 4.581049 4.591884 4.798154 41 H 4.367039 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136785 5.430822 6.169834 6.107951 43 H 4.457038 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873576 7.236565 6.587199 10.638896 7.431943 28 C 6.124172 8.520644 7.937114 11.989094 8.813136 29 C 6.565299 8.951099 8.559978 13.004777 9.582454 30 C 5.851572 8.152259 7.944985 12.773382 9.095205 31 C 4.507567 6.787436 6.584073 11.507730 7.753433 32 H 7.057044 8.507903 7.740646 10.170740 8.059783 33 H 5.518750 7.246704 7.083317 11.545648 8.085259 34 H 2.499447 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833329 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337466 9.912352 7.000300 42 H 7.629593 10.017276 9.638269 14.034359 10.657041 43 H 6.491892 8.693153 8.630864 13.643548 9.852467 44 H 3.087395 4.704216 4.657574 9.628756 5.810785 45 H 2.635486 3.934286 3.485104 7.940281 4.364392 46 H 2.767035 4.827865 4.182985 8.539177 5.062357 47 H 2.709160 4.544882 4.408954 9.405559 5.572300 48 H 3.437284 5.731460 5.399260 10.211813 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953350 6.729250 27 C 8.786543 9.710288 9.469290 8.228960 7.124393 28 C 10.167528 11.096464 10.839081 9.581544 8.497248 29 C 10.895242 11.921836 11.793652 10.595612 9.433059 30 C 10.339415 11.460216 11.492284 10.391080 9.145835 31 C 8.975847 10.115791 10.201885 9.148841 7.875294 32 H 9.038095 9.613046 9.299425 8.348140 7.687467 33 H 9.095383 10.151504 10.316429 9.440596 8.298579 34 H 5.222337 6.105610 5.921185 4.764072 3.572305 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187211 8.812775 7.516660 6.511046 42 H 11.975128 12.993440 12.840454 11.623782 10.480671 43 H 11.045305 12.216957 12.334993 11.284166 10.008605 44 H 6.800204 7.975528 8.298648 7.513066 6.253812 45 H 5.387978 6.442664 6.650924 5.853929 4.671864 46 H 6.405685 7.389109 7.279687 6.133613 4.911916 47 H 6.747353 7.898611 8.070647 7.123010 5.823591 48 H 7.807942 8.906281 8.912275 7.802881 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137272 5.033451 5.599909 6.218228 6.294830 33 H 3.331187 4.159322 4.558568 4.299040 3.487300 34 H 3.189996 3.604749 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129078 37 H 8.385500 9.232230 10.594552 11.206644 10.528680 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172408 8.265986 9.571935 10.681425 10.616889 40 H 5.888070 6.165050 7.521650 8.513249 8.321519 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134610 5.198932 4.239023 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367959 3.681515 4.792439 5.532289 5.331658 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780016 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429247 5.317579 5.221535 0.000000 35 H 2.806974 7.024716 4.436372 3.509413 0.000000 36 H 7.768309 9.359236 8.087271 5.301960 5.188678 37 H 9.148133 9.514217 9.191478 5.773451 6.829424 38 H 11.056753 10.465507 10.980447 7.143300 8.951946 39 H 9.446261 8.324572 9.793607 5.017468 8.071791 40 H 7.105983 7.098506 7.729703 2.723036 5.608295 41 H 3.368773 4.893386 4.849412 3.167185 4.476708 42 H 3.388084 6.892951 5.063732 6.928185 6.006461 43 H 2.136554 7.015331 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411618 3.244074 46 H 4.338787 7.413631 6.377343 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878336 2.513375 48 H 3.170199 7.589856 5.745139 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933409 10.244648 7.448319 5.499925 42 H 11.038927 12.289242 14.000288 11.671772 9.542823 43 H 9.615557 11.148972 13.137814 11.564773 9.231446 44 H 5.563130 6.821618 8.796153 8.043350 5.808978 45 H 4.830384 5.587912 7.306131 6.369215 4.284225 46 H 5.851982 6.835933 8.407983 6.369380 4.053436 47 H 5.453081 6.920829 8.816593 7.552855 5.192767 48 H 6.739348 8.086655 9.892514 8.071556 5.697264 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207603 4.699950 0.000000 45 H 4.469728 7.181295 6.132354 1.771868 0.000000 46 H 3.478383 6.493976 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793386 4.918253 48 H 3.442180 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850314104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3086 1481. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2346 81. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 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 0.000000628 -0.000000371 0.000001550 2 9 -0.000001389 0.000000120 0.000001308 3 9 -0.000002713 0.000000761 -0.000000915 4 8 -0.000000469 0.000000186 -0.000000412 5 7 -0.000000485 0.000000049 -0.000000022 6 7 -0.000000379 0.000000158 -0.000000693 7 7 -0.000000911 0.000000305 -0.000000401 8 7 0.000000543 -0.000000179 0.000000241 9 7 0.000003501 -0.000000445 -0.000002100 10 6 -0.000000626 0.000000403 -0.000000993 11 6 -0.000000811 0.000000128 0.000000165 12 6 -0.000000240 -0.000000001 0.000000317 13 6 -0.000000628 0.000000143 0.000000163 14 6 -0.000000532 -0.000000022 0.000000744 15 6 -0.000000827 0.000000100 0.000000632 16 6 0.000000335 -0.000000217 0.000000807 17 6 0.000001363 -0.000000525 0.000001101 18 6 0.000001233 -0.000000284 0.000000352 19 6 0.000003441 -0.000000621 -0.000001409 20 6 0.000001710 -0.000000364 -0.000000080 21 6 0.000002434 -0.000000559 0.000000040 22 6 0.000002761 -0.000000528 -0.000000434 23 6 0.000002555 -0.000000348 -0.000001186 24 6 0.000002086 -0.000000257 -0.000001391 25 6 0.000001558 -0.000000229 -0.000000798 26 6 -0.000001442 0.000000273 0.000000228 27 6 -0.000001718 0.000000440 -0.000000353 28 6 -0.000002436 0.000000633 -0.000000398 29 6 -0.000002771 0.000000595 0.000000215 30 6 -0.000002352 0.000000403 0.000000740 31 6 -0.000001673 0.000000275 0.000000704 32 1 -0.000000549 0.000000340 -0.000001410 33 1 -0.000001169 0.000000170 0.000000559 34 1 -0.000000011 0.000000043 -0.000000387 35 1 -0.000000668 -0.000000051 0.000001221 36 1 0.000001825 -0.000000623 0.000001318 37 1 0.000002592 -0.000000673 0.000000522 38 1 0.000003424 -0.000000725 -0.000000345 39 1 0.000001916 -0.000000161 -0.000001751 40 1 0.000001054 -0.000000100 -0.000000865 41 1 -0.000001480 0.000000461 -0.000000806 42 1 -0.000003251 0.000000703 0.000000188 43 1 -0.000002602 0.000000395 0.000001198 44 1 -0.000000294 -0.000000071 0.000000854 45 1 0.000000266 -0.000000082 0.000000235 46 1 -0.000000695 0.000000137 0.000000130 47 1 -0.000000727 0.000000005 0.000000995 48 1 -0.000001375 0.000000213 0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003501 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000030 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 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 113 Trust test= 0.00D+00 RLast= 5.42D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 ITU= -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 1 Eigenvalues --- 0.00164 0.00220 0.00314 0.00585 0.00629 Eigenvalues --- 0.00716 0.00784 0.00968 0.01287 0.01520 Eigenvalues --- 0.01719 0.01839 0.01868 0.01950 0.01993 Eigenvalues --- 0.02048 0.02120 0.02130 0.02161 0.02171 Eigenvalues --- 0.02196 0.02207 0.02208 0.02216 0.02230 Eigenvalues --- 0.02240 0.02247 0.02262 0.02333 0.02421 Eigenvalues --- 0.02606 0.02885 0.03821 0.04364 0.04540 Eigenvalues --- 0.04983 0.05252 0.05320 0.05474 0.05591 Eigenvalues --- 0.05673 0.05815 0.06343 0.06750 0.06959 Eigenvalues --- 0.07801 0.08132 0.08587 0.09093 0.12248 Eigenvalues --- 0.12758 0.14864 0.14972 0.15404 0.15695 Eigenvalues --- 0.15888 0.15938 0.15997 0.16005 0.16008 Eigenvalues --- 0.16024 0.16053 0.16243 0.16398 0.18016 Eigenvalues --- 0.19130 0.19209 0.20103 0.20353 0.21380 Eigenvalues --- 0.21997 0.22157 0.22690 0.23038 0.23138 Eigenvalues --- 0.23586 0.23944 0.24711 0.24886 0.25017 Eigenvalues --- 0.25162 0.25297 0.25867 0.26518 0.26966 Eigenvalues --- 0.28653 0.29081 0.30283 0.30881 0.31085 Eigenvalues --- 0.32963 0.33344 0.33660 0.34368 0.34474 Eigenvalues --- 0.34538 0.34589 0.34801 0.35269 0.35364 Eigenvalues --- 0.35401 0.35488 0.35508 0.35524 0.35596 Eigenvalues --- 0.35915 0.35978 0.36030 0.36600 0.36978 Eigenvalues --- 0.37983 0.39121 0.39441 0.41608 0.42248 Eigenvalues --- 0.42560 0.43068 0.43937 0.45275 0.45674 Eigenvalues --- 0.45811 0.46654 0.47034 0.47180 0.48079 Eigenvalues --- 0.48802 0.49309 0.49319 0.49835 0.50384 Eigenvalues --- 0.51615 0.51772 0.52998 0.54524 0.57144 Eigenvalues --- 0.62261 0.62858 1.27382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-6.05828882D-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= 1.63565857D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000390 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.225853D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890279 8.119133 6.732515 2 9 0 -1.803773 10.940495 2.996053 3 9 0 2.389826 9.349992 -0.061227 4 8 0 1.184741 8.320881 4.460772 5 7 0 1.092983 11.284481 4.951491 6 7 0 2.380361 11.051871 5.318097 7 7 0 2.220255 12.969411 4.100029 8 7 0 -0.463668 7.306940 6.529713 9 7 0 3.539814 3.964058 12.103403 10 6 0 3.003853 12.093687 4.783395 11 6 0 1.024069 12.419379 4.223707 12 6 0 0.045830 10.324106 5.215891 13 6 0 0.056652 9.131726 4.223250 14 6 0 -1.257236 8.303654 4.407636 15 6 0 -1.270198 7.079253 3.493593 16 6 0 -1.411894 7.883537 5.839436 17 6 0 -2.157586 7.392675 8.099639 18 6 0 -0.862689 7.023905 7.818928 19 6 0 2.790182 4.486673 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238647 6.219871 10.101286 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875803 5.122810 10.486941 24 6 0 2.198800 5.276649 9.130310 25 6 0 1.304633 5.896011 8.273030 26 6 0 0.169395 9.633573 2.793553 27 6 0 1.243577 9.251476 1.988596 28 6 0 1.342938 9.736414 0.693249 29 6 0 0.407535 10.602376 0.147271 30 6 0 -0.664470 10.996175 0.941096 31 6 0 -0.760945 10.509902 2.234351 32 1 0 4.070350 12.227331 4.902239 33 1 0 0.090709 12.798653 3.829355 34 1 0 1.032281 7.882794 5.316702 35 1 0 -2.099171 8.953715 4.149173 36 1 0 -2.714834 7.264412 9.016368 37 1 0 -1.179103 6.595640 10.492199 38 1 0 0.396905 5.487936 12.016530 39 1 0 3.148577 4.907465 8.758166 40 1 0 1.552451 6.009486 7.223282 41 1 0 1.997057 8.581104 2.381972 42 1 0 0.521069 10.960455 -0.869284 43 1 0 -1.421842 11.678355 0.572186 44 1 0 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6.225656 9.545144 5.027332 5.968517 18 C 2.547732 6.283744 8.836649 4.141416 5.495394 19 C 8.185857 11.530425 12.433127 8.066907 9.504879 20 C 3.980545 7.573195 9.575705 4.831142 6.284403 21 C 4.689027 8.672846 10.953685 6.185118 7.344652 22 C 6.064040 9.901532 11.777621 7.072150 8.287484 23 C 6.766773 10.173405 11.375287 6.857109 8.319869 24 C 6.303005 9.258988 10.055495 5.665709 7.401312 25 C 4.991267 7.934450 9.086664 4.519699 6.333485 26 C 5.212538 2.375383 3.627741 2.352383 2.869706 27 C 6.393414 3.626858 2.350610 2.642181 3.596461 28 C 7.550395 4.080994 1.347045 4.027777 4.537798 29 C 7.772227 3.622122 2.354021 4.941210 4.900575 30 C 6.839016 2.350311 3.611551 4.792171 4.388055 31 C 5.521170 1.361283 4.067239 3.678920 3.379330 32 H 8.287192 6.308313 5.978230 4.876678 3.123476 33 H 6.261991 2.781404 5.684702 4.652530 2.134586 34 H 4.176944 4.772646 5.737396 0.973540 3.421774 35 H 2.827727 2.316083 6.167300 3.358816 4.033117 36 H 2.444855 7.112511 10.621202 6.089029 6.869036 37 H 4.402769 8.686782 11.475997 6.703904 7.605725 38 H 6.756448 10.767655 12.835865 8.107758 9.165110 39 H 7.133432 9.701813 9.904213 5.828864 7.706009 40 H 4.942602 7.310852 8.057559 3.620666 5.761747 41 H 6.559474 4.515544 2.591270 2.246993 3.837711 42 H 8.803281 4.510667 2.595920 5.984756 5.857772 43 H 7.264573 2.562311 4.511242 5.760903 5.065352 44 H 3.722415 2.353767 6.364869 3.362122 2.057698 45 H 3.608896 3.924612 6.695734 2.604274 2.064520 46 H 4.261737 4.762673 5.517309 2.577103 5.221341 47 H 3.561546 4.510444 6.540255 3.914635 5.947737 48 H 4.657978 3.647270 4.821307 3.282499 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856029 6.720892 0.000000 9 N 9.880375 12.119885 7.633397 0.000000 10 C 1.326660 1.359378 6.163300 10.952654 0.000000 11 C 2.215241 1.322381 5.802418 11.828400 2.082995 12 C 2.447473 3.601515 3.330016 10.004797 3.473956 13 C 3.207066 4.407288 2.986696 10.046593 4.215800 14 C 4.649059 5.827251 2.475156 10.053288 5.715105 15 C 5.695357 6.873499 3.149660 10.342605 6.713840 16 C 4.969037 6.487230 1.306935 8.894886 6.191882 17 C 6.459075 8.140169 2.311142 7.761824 7.728999 18 C 5.744218 7.660535 1.378913 6.863048 7.061678 19 C 8.941307 11.189110 6.481600 1.169066 10.067368 20 C 6.237567 8.344113 2.458080 5.399326 7.546445 21 C 7.286037 9.360426 3.740119 4.834659 8.561278 22 C 8.038980 10.194133 4.881402 3.513952 9.270699 23 C 7.881961 10.123263 5.089519 2.593180 9.077228 24 C 6.922365 9.191452 4.239566 3.515749 8.125010 25 C 6.039182 8.263491 2.856004 4.837379 7.312735 26 C 3.643249 4.128041 4.446670 11.409488 4.248033 27 C 3.952122 4.385782 5.226629 11.642114 4.357480 28 C 4.918931 4.777876 6.574989 12.974512 5.004465 29 C 5.552614 4.951070 7.235638 14.029523 5.518924 30 C 5.332189 4.711067 6.699509 13.846436 5.424425 31 C 4.435203 4.291561 5.366327 12.599317 4.814531 32 H 2.100168 2.148738 6.885944 10.973600 1.081388 33 H 3.241929 2.153459 6.144768 12.585955 3.145405 34 H 3.443889 5.363324 2.010191 8.228216 4.680078 35 H 5.082799 5.897937 3.324712 10.952835 6.025156 36 H 7.347317 9.004028 3.354551 7.716394 8.599031 37 H 7.700592 9.645747 4.088898 5.638207 8.961924 38 H 8.930872 11.043915 5.844187 3.493941 10.136585 39 H 7.083640 9.357083 4.875633 3.497670 8.213497 40 H 5.453514 7.657757 2.495828 5.652342 6.713950 41 H 3.856480 4.717921 4.988227 10.872140 4.372495 42 H 6.461347 5.622918 8.310417 15.045032 6.277039 43 H 6.113338 5.232339 7.451140 14.734225 6.123198 44 H 3.296973 3.924174 3.825356 10.739001 4.120956 45 H 2.625369 4.224163 2.732717 9.029411 3.830986 46 H 5.624530 7.047694 2.957850 9.607870 6.689420 47 H 6.661498 7.842825 3.453827 10.519049 7.715661 48 H 5.895609 6.772263 4.157423 11.301407 6.752255 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709286 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396143 2.910351 2.515285 1.500156 2.483934 17 C 7.100248 4.665226 4.790986 3.907863 4.701207 18 C 6.752526 4.300294 4.268138 3.664742 4.344841 19 C 10.824855 8.918109 8.954649 8.915428 9.236512 20 C 7.604728 5.292655 5.291704 4.925258 5.461591 21 C 8.635641 6.386921 6.566386 6.147953 6.742718 22 C 9.596794 7.465776 7.634573 7.344875 7.855237 23 C 9.653677 7.627992 7.656015 7.542656 7.914033 24 C 8.744904 6.740533 6.597701 6.588672 6.859731 25 C 7.683102 5.526184 5.331794 5.225053 5.556332 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883234 3.605629 2.533142 3.606132 3.647278 28 C 4.445684 4.741535 3.805402 4.755037 4.661642 29 C 4.505434 5.089123 4.347359 5.119209 5.140531 30 C 3.956287 4.385211 3.843009 4.429215 4.714279 31 C 3.284800 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114056 6.634986 7.550393 33 H 1.081907 2.836878 3.688179 4.728253 5.888662 34 H 4.666402 2.635005 1.925440 2.499082 3.044801 35 H 4.665941 2.759870 2.164427 1.094640 2.151881 36 H 7.970112 5.605945 5.843114 4.944191 5.711594 37 H 8.835377 6.575815 6.874485 6.320231 7.015886 38 H 10.448269 8.352274 8.609773 8.280079 8.829042 39 H 9.027940 7.177378 6.926027 7.062039 7.208187 40 H 7.096715 4.991540 4.581047 4.591885 4.798159 41 H 4.367041 3.856998 2.731054 3.843269 3.763803 42 H 5.321656 6.136786 5.430822 6.169834 6.107951 43 H 4.457040 5.054903 4.690579 5.111397 5.450629 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735016 6.606697 5.693984 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424115 2.806148 24 C 5.537403 4.951561 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716283 1.403406 26 C 3.852337 6.212166 5.755862 10.343488 6.781644 27 C 4.873577 7.236567 6.587199 10.638897 7.431944 28 C 6.124172 8.520645 7.937115 11.989095 8.813137 29 C 6.565299 8.951099 8.559979 13.004778 9.582454 30 C 5.851572 8.152260 7.944985 12.773382 9.095205 31 C 4.507567 6.787437 6.584073 11.507729 7.753432 32 H 7.057044 8.507905 7.740645 10.170730 8.059780 33 H 5.518750 7.246706 7.083316 11.545642 8.085257 34 H 2.499448 4.261479 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833329 2.705002 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643883 2.672603 3.409497 39 H 6.178501 5.896210 4.631603 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591471 2.151778 41 H 4.905262 7.166947 6.337468 9.912354 7.000302 42 H 7.629593 10.017276 9.638269 14.034359 10.657042 43 H 6.491892 8.693153 8.630864 13.643547 9.852467 44 H 3.087395 4.704218 4.657573 9.628751 5.810783 45 H 2.635486 3.934289 3.485103 7.940276 4.364389 46 H 2.767035 4.827865 4.182986 8.539182 5.062360 47 H 2.709160 4.544881 4.408955 9.405564 5.572302 48 H 3.437284 5.731459 5.399260 10.211818 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426961 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126251 9.080035 7.953349 6.729249 27 C 8.786544 9.710289 9.469291 8.228960 7.124393 28 C 10.167529 11.096465 10.839082 9.581545 8.497248 29 C 10.895243 11.921837 11.793653 10.595612 9.433059 30 C 10.339415 11.460216 11.492284 10.391079 9.145835 31 C 8.975847 10.115791 10.201884 9.148840 7.875293 32 H 9.038093 9.613042 9.299417 8.348130 7.687459 33 H 9.095382 10.151501 10.316423 9.440589 8.298573 34 H 5.222339 6.105611 5.921184 4.764071 3.572304 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873356 3.397385 2.142796 1.084555 41 H 8.376252 9.187214 8.812776 7.516661 6.511047 42 H 11.975129 12.993441 12.840454 11.623782 10.480671 43 H 11.045305 12.216956 12.334992 11.284165 10.008604 44 H 6.800203 7.975525 8.298644 7.513061 6.253808 45 H 5.387976 6.442661 6.650919 5.853923 4.671858 46 H 6.405688 7.389112 7.279691 6.133619 4.911921 47 H 6.747354 7.898614 8.070651 7.123015 5.823596 48 H 7.807943 8.906284 8.912279 7.802885 6.527036 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137274 5.033455 5.599914 6.218232 6.294833 33 H 3.331187 4.159322 4.558568 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940054 5.001687 4.064697 36 H 7.256385 8.307047 9.583873 9.977579 9.129078 37 H 8.385501 9.232232 10.594553 11.206645 10.528681 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172406 8.265986 9.571936 10.681425 10.616888 40 H 5.888068 6.165050 7.521650 8.513249 8.321519 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134610 5.198932 4.239023 45 H 3.452433 4.428801 5.662861 6.124075 5.460022 46 H 3.367959 3.681514 4.792438 5.532288 5.331658 47 H 4.013161 4.697800 5.624835 5.984402 5.466739 48 H 2.673780 3.133152 3.901838 4.280964 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780017 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317578 5.221534 0.000000 35 H 2.806974 7.024717 4.436372 3.509413 0.000000 36 H 7.768310 9.359238 8.087274 5.301962 5.188678 37 H 9.148133 9.514218 9.191478 5.773453 6.829423 38 H 11.056752 10.465504 10.980445 7.143301 8.951946 39 H 9.446259 8.324558 9.793599 5.017466 8.071791 40 H 7.105982 7.098497 7.729697 2.723033 5.608295 41 H 3.368773 4.893389 4.849412 3.167186 4.476708 42 H 3.388084 6.892956 5.063733 6.928185 6.006461 43 H 2.136554 7.015334 3.761919 6.552818 4.547227 44 H 2.960301 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411618 3.244074 46 H 4.338787 7.413632 6.377343 2.599428 3.061066 47 H 4.487574 8.574618 6.704550 3.878337 2.513375 48 H 3.170200 7.589858 5.745139 3.689991 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958389 4.304135 0.000000 40 H 4.795802 4.300090 4.958077 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448320 5.499925 42 H 11.038928 12.289243 14.000289 11.671773 9.542823 43 H 9.615557 11.148972 13.137813 11.564772 9.231445 44 H 5.563132 6.821619 8.796152 8.043344 5.808973 45 H 4.830387 5.587913 7.306129 6.369207 4.284218 46 H 5.851981 6.835934 8.407986 6.369387 4.053442 47 H 5.453079 6.920829 8.816595 7.552862 5.192772 48 H 6.739347 8.086655 9.892516 8.071562 5.697268 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207603 4.699950 0.000000 45 H 4.469729 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493976 6.183936 4.677959 4.361587 47 H 4.837102 6.901370 6.074939 4.793386 4.918253 48 H 3.442179 5.181586 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420619 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5848843712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000002 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2795. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2262 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1275 225. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 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 0.000000632 -0.000000403 0.000001503 2 9 -0.000001370 0.000000083 0.000001291 3 9 -0.000002750 0.000000760 -0.000000896 4 8 -0.000000480 0.000000159 -0.000000431 5 7 -0.000000420 0.000000098 -0.000000058 6 7 -0.000000272 0.000000171 -0.000000746 7 7 -0.000001026 0.000000257 -0.000000423 8 7 0.000000634 -0.000000148 0.000000224 9 7 0.000003629 -0.000000510 -0.000002008 10 6 -0.000000556 0.000000272 -0.000000871 11 6 -0.000000985 0.000000224 0.000000032 12 6 -0.000000233 0.000000042 0.000000342 13 6 -0.000000681 0.000000096 0.000000227 14 6 -0.000000438 0.000000025 0.000000743 15 6 -0.000000858 0.000000084 0.000000607 16 6 0.000000232 -0.000000177 0.000000769 17 6 0.000001359 -0.000000439 0.000001087 18 6 0.000001249 -0.000000387 0.000000415 19 6 0.000002827 -0.000000240 -0.000001943 20 6 0.000001775 -0.000000391 -0.000000117 21 6 0.000002457 -0.000000586 0.000000096 22 6 0.000003087 -0.000000655 -0.000000540 23 6 0.000002821 -0.000000514 -0.000001018 24 6 0.000001979 -0.000000283 -0.000001040 25 6 0.000001626 -0.000000261 -0.000000721 26 6 -0.000001360 0.000000302 0.000000218 27 6 -0.000001742 0.000000444 -0.000000357 28 6 -0.000002376 0.000000592 -0.000000354 29 6 -0.000002738 0.000000595 0.000000197 30 6 -0.000002380 0.000000421 0.000000758 31 6 -0.000001738 0.000000264 0.000000761 32 1 -0.000000563 0.000000348 -0.000001389 33 1 -0.000001091 0.000000161 0.000000607 34 1 -0.000000025 0.000000098 -0.000000437 35 1 -0.000000665 -0.000000043 0.000001228 36 1 0.000001816 -0.000000626 0.000001349 37 1 0.000002574 -0.000000660 0.000000517 38 1 0.000003402 -0.000000699 -0.000000414 39 1 0.000001817 -0.000000120 -0.000001762 40 1 0.000001042 -0.000000096 -0.000000878 41 1 -0.000001497 0.000000460 -0.000000786 42 1 -0.000003252 0.000000710 0.000000171 43 1 -0.000002611 0.000000399 0.000001198 44 1 -0.000000337 -0.000000066 0.000000864 45 1 0.000000257 -0.000000107 0.000000219 46 1 -0.000000686 0.000000135 0.000000133 47 1 -0.000000716 0.000000005 0.000000992 48 1 -0.000001370 0.000000204 0.000000639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003629 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000038 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 15 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 114 Trust test= 0.00D+00 RLast= 8.46D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 ITU= 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 -1 Eigenvalues --- 0.00163 0.00219 0.00314 0.00585 0.00628 Eigenvalues --- 0.00716 0.00783 0.00964 0.01281 0.01519 Eigenvalues --- 0.01719 0.01839 0.01868 0.01949 0.01992 Eigenvalues --- 0.02048 0.02120 0.02130 0.02162 0.02171 Eigenvalues --- 0.02196 0.02207 0.02208 0.02216 0.02230 Eigenvalues --- 0.02240 0.02247 0.02262 0.02332 0.02420 Eigenvalues --- 0.02605 0.02890 0.03822 0.04363 0.04540 Eigenvalues --- 0.04983 0.05252 0.05320 0.05472 0.05591 Eigenvalues --- 0.05671 0.05815 0.06372 0.06748 0.06971 Eigenvalues --- 0.07797 0.08127 0.08582 0.09090 0.12250 Eigenvalues --- 0.12757 0.14859 0.14971 0.15406 0.15693 Eigenvalues --- 0.15887 0.15938 0.15997 0.16005 0.16008 Eigenvalues --- 0.16024 0.16052 0.16247 0.16396 0.18014 Eigenvalues --- 0.19126 0.19218 0.20101 0.20351 0.21385 Eigenvalues --- 0.22009 0.22155 0.22702 0.23023 0.23134 Eigenvalues --- 0.23578 0.23946 0.24711 0.24888 0.25016 Eigenvalues --- 0.25166 0.25293 0.25874 0.26520 0.26968 Eigenvalues --- 0.28646 0.29092 0.30295 0.30903 0.31103 Eigenvalues --- 0.32968 0.33349 0.33688 0.34365 0.34474 Eigenvalues --- 0.34538 0.34590 0.34803 0.35274 0.35367 Eigenvalues --- 0.35402 0.35491 0.35509 0.35526 0.35609 Eigenvalues --- 0.35917 0.35981 0.36034 0.36609 0.36990 Eigenvalues --- 0.37975 0.39112 0.39556 0.41705 0.42244 Eigenvalues --- 0.42536 0.43052 0.43939 0.45275 0.45676 Eigenvalues --- 0.45888 0.46655 0.47031 0.47181 0.48093 Eigenvalues --- 0.48809 0.49283 0.49374 0.49786 0.50374 Eigenvalues --- 0.51626 0.51781 0.52996 0.54526 0.57170 Eigenvalues --- 0.62261 0.62870 1.27399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-9.23134978D-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= 1.63370326D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000369 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 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0.00000 0.00000 -3.12288 D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.060044D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119137 6.732517 2 9 0 -1.803776 10.940492 2.996050 3 9 0 2.389830 9.349992 -0.061224 4 8 0 1.184741 8.320883 4.460774 5 7 0 1.092981 11.284484 4.951489 6 7 0 2.380358 11.051875 5.318096 7 7 0 2.220251 12.969413 4.100025 8 7 0 -0.463667 7.306941 6.529714 9 7 0 3.539812 3.964049 12.103399 10 6 0 3.003850 12.093691 4.783393 11 6 0 1.024066 12.419380 4.223703 12 6 0 0.045828 10.324109 5.215890 13 6 0 0.056652 9.131728 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270196 7.079252 3.493595 16 6 0 -1.411893 7.883538 5.839437 17 6 0 -2.157584 7.392680 8.099641 18 6 0 -0.862688 7.023907 7.818929 19 6 0 2.790180 4.486666 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238645 6.219873 10.101288 22 6 0 0.645796 5.601358 10.966849 23 6 0 1.875803 5.122805 10.486940 24 6 0 2.198798 5.276643 9.130308 25 6 0 1.304631 5.896008 8.273029 26 6 0 0.169395 9.633573 2.793554 27 6 0 1.243579 9.251477 1.988599 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147271 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070347 12.227335 4.902238 33 1 0 0.090706 12.798654 3.829351 34 1 0 1.032281 7.882798 5.316704 35 1 0 -2.099171 8.953715 4.149173 36 1 0 -2.714832 7.264417 9.016371 37 1 0 -1.179099 6.595645 10.492201 38 1 0 0.396908 5.487936 12.016530 39 1 0 3.148573 4.907456 8.758163 40 1 0 1.552448 6.009481 7.223281 41 1 0 1.997059 8.581106 2.381976 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421842 11.678350 0.572183 44 1 0 -0.907443 10.855148 5.170798 45 1 0 0.181778 9.945581 6.231837 46 1 0 -0.407543 6.442087 3.701686 47 1 0 -2.179267 6.492771 3.644796 48 1 0 -1.228696 7.381412 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806425 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791635 0.000000 5 N 5.390532 3.511876 5.527329 3.005354 0.000000 6 N 6.195252 4.786573 5.642125 3.102067 1.358620 7 N 7.521483 4.639836 5.517695 4.776112 2.198799 8 N 2.566950 5.242649 7.467059 2.832992 4.553548 9 N 9.351854 12.655769 13.353235 9.107034 10.522621 10 C 7.371357 5.257159 5.601358 4.200871 2.081944 11 C 6.333114 3.419200 5.444911 4.108491 1.349967 12 C 3.972754 2.954429 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767843 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170870 2.972287 4.316165 17 C 1.712778 6.225656 9.545143 5.027331 5.968515 18 C 2.547732 6.283744 8.836648 4.141415 5.495395 19 C 8.185857 11.530427 12.433124 8.066907 9.504885 20 C 3.980545 7.573196 9.575704 4.831141 6.284406 21 C 4.689027 8.672847 10.953682 6.185116 7.344654 22 C 6.064040 9.901534 11.777618 7.072149 8.287487 23 C 6.766773 10.173407 11.375284 6.857109 8.319875 24 C 6.303004 9.258991 10.055493 5.665709 7.401319 25 C 4.991267 7.934452 9.086662 4.519700 6.333490 26 C 5.212538 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642180 3.596459 28 C 7.550395 4.080994 1.347045 4.027776 4.537796 29 C 7.772227 3.622122 2.354021 4.941210 4.900573 30 C 6.839016 2.350311 3.611551 4.792170 4.388055 31 C 5.521169 1.361283 4.067239 3.678920 3.379330 32 H 8.287190 6.308314 5.978226 4.876677 3.123476 33 H 6.261990 2.781406 5.684700 4.652530 2.134586 34 H 4.176942 4.772646 5.737396 0.973540 3.421774 35 H 2.827727 2.316082 6.167301 3.358816 4.033116 36 H 2.444855 7.112511 10.621201 6.089027 6.869035 37 H 4.402770 8.686783 11.475995 6.703902 7.605725 38 H 6.756449 10.767657 12.835862 8.107757 9.165112 39 H 7.133432 9.701815 9.904211 5.828865 7.706018 40 H 4.942602 7.310854 8.057557 3.620668 5.761753 41 H 6.559473 4.515544 2.591270 2.246993 3.837709 42 H 8.803281 4.510667 2.595920 5.984756 5.857771 43 H 7.264573 2.562312 4.511242 5.760903 5.065352 44 H 3.722413 2.353768 6.364869 3.362122 2.057698 45 H 3.608893 3.924613 6.695732 2.604274 2.064520 46 H 4.261738 4.762671 5.517309 2.577103 5.221340 47 H 3.561548 4.510442 6.540256 3.914635 5.947736 48 H 4.657979 3.647268 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856030 6.720893 0.000000 9 N 9.880382 12.119893 7.633396 0.000000 10 C 1.326660 1.359378 6.163301 10.952662 0.000000 11 C 2.215242 1.322381 5.802420 11.828407 2.082995 12 C 2.447473 3.601515 3.330018 10.004801 3.473956 13 C 3.207065 4.407287 2.986696 10.046593 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149659 10.342600 6.713839 16 C 4.969037 6.487230 1.306935 8.894886 6.191881 17 C 6.459073 8.140168 2.311142 7.761823 7.728997 18 C 5.744218 7.660535 1.378913 6.863047 7.061678 19 C 8.941313 11.189118 6.481599 1.169066 10.067375 20 C 6.237569 8.344115 2.458080 5.399325 7.546448 21 C 7.286038 9.360428 3.740119 4.834658 8.561279 22 C 8.038983 10.194136 4.881402 3.513952 9.270702 23 C 7.881967 10.123270 5.089519 2.593180 9.077234 24 C 6.922372 9.191459 4.239566 3.515748 8.125018 25 C 6.039188 8.263497 2.856004 4.837378 7.312741 26 C 3.643248 4.128039 4.446670 11.409488 4.248032 27 C 3.952120 4.385779 5.226628 11.642111 4.357477 28 C 4.918929 4.777872 6.574988 12.974509 5.004461 29 C 5.552612 4.951067 7.235638 14.029522 5.518921 30 C 5.332187 4.711065 6.699509 13.846435 5.424424 31 C 4.435202 4.291560 5.366327 12.599317 4.814530 32 H 2.100168 2.148739 6.885945 10.973608 1.081388 33 H 3.241929 2.153459 6.144770 12.585961 3.145405 34 H 3.443888 5.363324 2.010190 8.228215 4.680077 35 H 5.082798 5.897936 3.324712 10.952835 6.025156 36 H 7.347315 9.004026 3.354551 7.716394 8.599029 37 H 7.700590 9.645746 4.088898 5.638207 8.961923 38 H 8.930874 11.043918 5.844187 3.493941 10.136587 39 H 7.083650 9.357092 4.875632 3.497669 8.213507 40 H 5.453522 7.657763 2.495828 5.652341 6.713957 41 H 3.856477 4.717917 4.988226 10.872137 4.372492 42 H 6.461345 5.622914 8.310417 15.045031 6.277036 43 H 6.113337 5.232338 7.451141 14.734225 6.123198 44 H 3.296974 3.924174 3.825358 10.739007 4.120956 45 H 2.625369 4.224163 2.732719 9.029416 3.830986 46 H 5.624529 7.047692 2.957848 9.607865 6.689419 47 H 6.661497 7.842824 3.453825 10.519043 7.715660 48 H 5.895608 6.772262 4.157422 11.301402 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396143 2.910351 2.515285 1.500156 2.483934 17 C 7.100247 4.665224 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824861 8.918114 8.954650 8.915427 9.236508 20 C 7.604731 5.292658 5.291704 4.925258 5.461590 21 C 8.635643 6.386923 6.566385 6.147953 6.742717 22 C 9.596798 7.465779 7.634574 7.344875 7.855235 23 C 9.653683 7.627996 7.656016 7.542655 7.914030 24 C 8.744911 6.740538 6.597703 6.588671 6.859727 25 C 7.683108 5.526189 5.331795 5.225053 5.556329 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883232 3.605629 2.533141 3.606132 3.647279 28 C 4.445681 4.741535 3.805401 4.755037 4.661643 29 C 4.505432 5.089122 4.347359 5.119209 5.140531 30 C 3.956285 4.385211 3.843009 4.429215 4.714279 31 C 3.284800 3.094347 2.554124 3.136399 3.689766 32 H 3.126838 4.462891 5.114055 6.634985 7.550393 33 H 1.081907 2.836878 3.688179 4.728253 5.888662 34 H 4.666401 2.635005 1.925440 2.499081 3.044801 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970111 5.605944 5.843113 4.944191 5.711595 37 H 8.835378 6.575815 6.874485 6.320231 7.015886 38 H 10.448272 8.352276 8.609773 8.280079 8.829040 39 H 9.027949 7.177384 6.926029 7.062038 7.208182 40 H 7.096722 4.991546 4.581049 4.591884 4.798155 41 H 4.367038 3.856997 2.731054 3.843269 3.763803 42 H 5.321653 6.136785 5.430822 6.169834 6.107951 43 H 4.457039 5.054903 4.690578 5.111397 5.450628 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168472 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169644 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269872 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873576 7.236566 6.587198 10.638895 7.431943 28 C 6.124172 8.520644 7.937114 11.989093 8.813136 29 C 6.565299 8.951099 8.559978 13.004777 9.582454 30 C 5.851572 8.152260 7.944985 12.773382 9.095205 31 C 4.507567 6.787437 6.584073 11.507730 7.753433 32 H 7.057044 8.507902 7.740645 10.170737 8.059781 33 H 5.518751 7.246705 7.083317 11.545648 8.085260 34 H 2.499447 4.261478 3.254186 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049307 4.643883 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905261 7.166946 6.337466 9.912351 7.000300 42 H 7.629593 10.017276 9.638269 14.034358 10.657041 43 H 6.491892 8.693153 8.630865 13.643548 9.852467 44 H 3.087396 4.704217 4.657575 9.628756 5.810786 45 H 2.635486 3.934287 3.485104 7.940281 4.364392 46 H 2.767035 4.827865 4.182985 8.539177 5.062357 47 H 2.709160 4.544882 4.408954 9.405558 5.572300 48 H 3.437284 5.731460 5.399260 10.211814 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080035 7.953350 6.729250 27 C 8.786543 9.710288 9.469290 8.228959 7.124392 28 C 10.167528 11.096463 10.839080 9.581544 8.497247 29 C 10.895242 11.921836 11.793652 10.595612 9.433059 30 C 10.339415 11.460217 11.492284 10.391080 9.145835 31 C 8.975847 10.115791 10.201886 9.148841 7.875294 32 H 9.038093 9.613045 9.299423 8.348138 7.687465 33 H 9.095384 10.151505 10.316429 9.440596 8.298579 34 H 5.222337 6.105610 5.921184 4.764072 3.572305 35 H 6.809047 8.077985 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146581 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187211 8.812774 7.516659 6.511045 42 H 11.975129 12.993440 12.840453 11.623782 10.480670 43 H 11.045305 12.216957 12.334993 11.284166 10.008605 44 H 6.800205 7.975529 8.298649 7.513067 6.253813 45 H 5.387978 6.442664 6.650924 5.853930 4.671864 46 H 6.405686 7.389110 7.279687 6.133614 4.911916 47 H 6.747353 7.898611 8.070647 7.123010 5.823592 48 H 7.807942 8.906282 8.912276 7.802881 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137273 5.033452 5.599910 6.218229 6.294832 33 H 3.331187 4.159321 4.558566 4.299039 3.487299 34 H 3.189996 3.604749 4.990864 5.874474 5.631876 35 H 2.728791 3.991331 4.940055 5.001688 4.064698 36 H 7.256385 8.307046 9.583872 9.977579 9.129078 37 H 8.385500 9.232230 10.594552 11.206644 10.528681 38 H 10.114413 10.744324 12.131001 12.924275 12.415010 39 H 8.172407 8.265986 9.571935 10.681424 10.616888 40 H 5.888069 6.165050 7.521649 8.513249 8.321519 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134610 5.198931 4.239023 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367959 3.681514 4.792438 5.532288 5.331658 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780017 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317578 5.221534 0.000000 35 H 2.806974 7.024716 4.436373 3.509413 0.000000 36 H 7.768310 9.359236 8.087273 5.301960 5.188678 37 H 9.148133 9.514216 9.191479 5.773451 6.829424 38 H 11.056753 10.465506 10.980448 7.143299 8.951946 39 H 9.446261 8.324569 9.793607 5.017468 8.071791 40 H 7.105983 7.098504 7.729703 2.723036 5.608295 41 H 3.368773 4.893386 4.849411 3.167185 4.476709 42 H 3.388084 6.892953 5.063731 6.928185 6.006461 43 H 2.136554 7.015333 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563786 3.552278 2.465640 45 H 4.145731 4.700553 3.730985 2.411618 3.244074 46 H 4.338787 7.413631 6.377342 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878336 2.513375 48 H 3.170199 7.589857 5.745139 3.689991 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448318 5.499924 42 H 11.038928 12.289242 14.000288 11.671772 9.542823 43 H 9.615557 11.148972 13.137814 11.564773 9.231446 44 H 5.563131 6.821619 8.796155 8.043350 5.808979 45 H 4.830385 5.587912 7.306131 6.369215 4.284225 46 H 5.851982 6.835933 8.407983 6.369381 4.053436 47 H 5.453081 6.920829 8.816593 7.552856 5.192767 48 H 6.739347 8.086655 9.892514 8.071557 5.697264 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207603 4.699950 0.000000 45 H 4.469728 7.181295 6.132354 1.771868 0.000000 46 H 3.478383 6.493976 6.183935 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793386 4.918253 48 H 3.442180 5.181587 4.690901 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420620 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850190101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000002 0.000001 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3285. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 1104 591. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3285. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2780 2665. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000675 -0.000000370 0.000001513 2 9 -0.000001390 0.000000130 0.000001311 3 9 -0.000002726 0.000000772 -0.000000912 4 8 -0.000000444 0.000000187 -0.000000435 5 7 -0.000000449 0.000000192 -0.000000096 6 7 -0.000000198 0.000000177 -0.000000676 7 7 -0.000001030 0.000000331 -0.000000444 8 7 0.000000613 -0.000000227 0.000000300 9 7 0.000003549 -0.000000479 -0.000002056 10 6 -0.000000640 0.000000220 -0.000000877 11 6 -0.000000884 0.000000186 0.000000126 12 6 -0.000000312 -0.000000044 0.000000334 13 6 -0.000000607 0.000000119 0.000000167 14 6 -0.000000553 -0.000000042 0.000000757 15 6 -0.000000819 0.000000099 0.000000633 16 6 0.000000181 -0.000000143 0.000000753 17 6 0.000001371 -0.000000519 0.000001055 18 6 0.000001304 -0.000000342 0.000000469 19 6 0.000003363 -0.000000570 -0.000001471 20 6 0.000001762 -0.000000379 -0.000000102 21 6 0.000002388 -0.000000511 -0.000000069 22 6 0.000002769 -0.000000534 -0.000000419 23 6 0.000002651 -0.000000394 -0.000001182 24 6 0.000002044 -0.000000235 -0.000001410 25 6 0.000001502 -0.000000215 -0.000000761 26 6 -0.000001365 0.000000244 0.000000161 27 6 -0.000001735 0.000000467 -0.000000379 28 6 -0.000002425 0.000000581 -0.000000304 29 6 -0.000002704 0.000000572 0.000000169 30 6 -0.000002396 0.000000428 0.000000747 31 6 -0.000001700 0.000000268 0.000000768 32 1 -0.000000549 0.000000351 -0.000001419 33 1 -0.000001122 0.000000149 0.000000575 34 1 -0.000000019 0.000000046 -0.000000383 35 1 -0.000000667 -0.000000048 0.000001223 36 1 0.000001816 -0.000000626 0.000001340 37 1 0.000002591 -0.000000674 0.000000524 38 1 0.000003403 -0.000000722 -0.000000319 39 1 0.000001912 -0.000000156 -0.000001758 40 1 0.000001049 -0.000000100 -0.000000849 41 1 -0.000001507 0.000000485 -0.000000821 42 1 -0.000003254 0.000000710 0.000000175 43 1 -0.000002618 0.000000408 0.000001190 44 1 -0.000000306 -0.000000061 0.000000850 45 1 0.000000272 -0.000000089 0.000000250 46 1 -0.000000697 0.000000136 0.000000128 47 1 -0.000000728 0.000000007 0.000000998 48 1 -0.000001374 0.000000216 0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003549 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000027 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 16 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 115 Trust test= 0.00D+00 RLast= 7.72D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 ITU= -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 Eigenvalues --- 0.00163 0.00219 0.00313 0.00585 0.00627 Eigenvalues --- 0.00715 0.00784 0.00965 0.01287 0.01518 Eigenvalues --- 0.01721 0.01839 0.01867 0.01948 0.01992 Eigenvalues --- 0.02048 0.02120 0.02130 0.02162 0.02171 Eigenvalues --- 0.02196 0.02207 0.02208 0.02215 0.02230 Eigenvalues --- 0.02240 0.02247 0.02262 0.02334 0.02419 Eigenvalues --- 0.02609 0.02891 0.03820 0.04359 0.04534 Eigenvalues --- 0.04982 0.05252 0.05317 0.05470 0.05591 Eigenvalues --- 0.05672 0.05815 0.06369 0.06752 0.06963 Eigenvalues --- 0.07798 0.08120 0.08584 0.09087 0.12256 Eigenvalues --- 0.12748 0.14864 0.14970 0.15405 0.15692 Eigenvalues --- 0.15886 0.15936 0.15997 0.16005 0.16008 Eigenvalues --- 0.16024 0.16053 0.16250 0.16396 0.18018 Eigenvalues --- 0.19119 0.19193 0.20090 0.20360 0.21382 Eigenvalues --- 0.22020 0.22154 0.22689 0.23009 0.23132 Eigenvalues --- 0.23575 0.23949 0.24701 0.24886 0.25011 Eigenvalues --- 0.25165 0.25292 0.25888 0.26518 0.26951 Eigenvalues --- 0.28643 0.29040 0.30303 0.30883 0.31108 Eigenvalues --- 0.32966 0.33357 0.33683 0.34364 0.34474 Eigenvalues --- 0.34539 0.34591 0.34803 0.35273 0.35365 Eigenvalues --- 0.35401 0.35494 0.35509 0.35527 0.35611 Eigenvalues --- 0.35926 0.35978 0.36035 0.36616 0.37007 Eigenvalues --- 0.37972 0.39145 0.39473 0.41641 0.42245 Eigenvalues --- 0.42562 0.43089 0.43945 0.45279 0.45675 Eigenvalues --- 0.45863 0.46655 0.47037 0.47181 0.48088 Eigenvalues --- 0.48807 0.49303 0.49354 0.49780 0.50371 Eigenvalues --- 0.51627 0.51782 0.52998 0.54505 0.57170 Eigenvalues --- 0.62257 0.62871 1.27401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-5.39484321D-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= 1.63396987D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000284 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 -0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 -0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 -0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 -0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 -0.00000 0.00000 -0.00000 -0.00000 1.98707 A40 2.13953 -0.00000 0.00000 -0.00000 -0.00000 2.13953 A41 2.15658 0.00000 0.00000 0.00000 0.00000 2.15658 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 -0.00000 0.00000 -0.00000 -0.00000 2.10245 A44 2.24841 -0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20323 -0.00000 0.00000 -0.00000 -0.00000 2.20323 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A51 2.11139 0.00000 0.00000 0.00000 0.00000 2.11139 A52 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A53 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A54 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A55 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A56 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 0.00000 0.00000 -0.00000 -0.00000 2.09630 A58 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A59 2.08829 -0.00000 0.00000 0.00000 0.00000 2.08829 A60 2.09317 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A61 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A62 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A63 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A64 2.08014 -0.00000 0.00000 -0.00000 -0.00000 2.08014 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A68 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A77 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A78 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A79 2.12053 0.00000 0.00000 0.00000 0.00000 2.12053 A80 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A81 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A82 2.05418 -0.00000 0.00000 -0.00000 -0.00000 2.05418 A83 2.15122 0.00000 0.00000 0.00000 0.00000 2.15122 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12077 -0.00000 0.00000 -0.00000 -0.00000 -3.12078 D5 1.21597 -0.00000 0.00000 -0.00000 -0.00000 1.21597 D6 -0.88240 0.00000 0.00000 0.00000 0.00000 -0.88239 D7 -2.97685 0.00000 0.00000 0.00000 0.00000 -2.97685 D8 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D9 3.04117 -0.00000 0.00000 -0.00000 -0.00000 3.04117 D10 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D11 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D12 -3.03408 0.00000 0.00000 -0.00000 -0.00000 -3.03408 D13 0.12438 -0.00000 0.00000 -0.00000 -0.00000 0.12438 D14 -1.35392 -0.00000 0.00000 0.00000 0.00000 -1.35391 D15 2.79310 -0.00000 0.00000 0.00000 0.00000 2.79310 D16 0.75410 0.00000 0.00000 0.00000 0.00000 0.75410 D17 1.65459 -0.00000 0.00000 0.00000 0.00000 1.65460 D18 -0.48158 -0.00000 0.00000 0.00000 0.00000 -0.48158 D19 -2.52057 0.00000 0.00000 0.00000 0.00000 -2.52057 D20 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D21 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D22 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D23 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D24 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D25 3.13274 0.00000 0.00000 0.00000 0.00000 3.13275 D26 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D27 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D28 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D29 -3.14095 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00282 D86 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D87 -3.12735 0.00000 0.00000 0.00000 0.00000 -3.12735 D88 0.00890 0.00000 0.00000 -0.00000 -0.00000 0.00890 D89 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D90 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D91 0.00416 0.00000 0.00000 -0.00000 -0.00000 0.00416 D92 -3.13587 -0.00000 0.00000 -0.00000 -0.00000 -3.13587 D93 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D98 -3.13541 -0.00000 0.00000 -0.00000 -0.00000 -3.13541 D99 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D100 0.00433 -0.00000 0.00000 -0.00000 -0.00000 0.00433 D101 -3.12288 -0.00000 0.00000 -0.00000 -0.00000 -3.12288 D102 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.857833D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119135 6.732516 2 9 0 -1.803773 10.940495 2.996053 3 9 0 2.389826 9.349992 -0.061227 4 8 0 1.184742 8.320881 4.460772 5 7 0 1.092983 11.284482 4.951490 6 7 0 2.380361 11.051872 5.318095 7 7 0 2.220252 12.969413 4.100028 8 7 0 -0.463668 7.306940 6.529713 9 7 0 3.539812 3.964056 12.103403 10 6 0 3.003851 12.093689 4.783394 11 6 0 1.024067 12.419380 4.223707 12 6 0 0.045830 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303654 4.407636 15 6 0 -1.270196 7.079252 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157585 7.392677 8.099639 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790181 4.486671 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219872 10.101287 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875803 5.122808 10.486941 24 6 0 2.198799 5.276647 9.130310 25 6 0 1.304632 5.896010 8.273030 26 6 0 0.169395 9.633573 2.793553 27 6 0 1.243578 9.251477 1.988596 28 6 0 1.342938 9.736414 0.693249 29 6 0 0.407535 10.602376 0.147271 30 6 0 -0.664471 10.996175 0.941096 31 6 0 -0.760945 10.509901 2.234351 32 1 0 4.070349 12.227333 4.902237 33 1 0 0.090707 12.798653 3.829356 34 1 0 1.032281 7.882794 5.316702 35 1 0 -2.099170 8.953715 4.149172 36 1 0 -2.714833 7.264415 9.016369 37 1 0 -1.179102 6.595642 10.492199 38 1 0 0.396906 5.487937 12.016530 39 1 0 3.148575 4.907462 8.758165 40 1 0 1.552450 6.009484 7.223282 41 1 0 1.997057 8.581104 2.381972 42 1 0 0.521069 10.960455 -0.869284 43 1 0 -1.421842 11.678354 0.572186 44 1 0 -0.907441 10.855146 5.170800 45 1 0 0.181781 9.945578 6.231837 46 1 0 -0.407544 6.442085 3.701684 47 1 0 -2.179269 6.492772 3.644794 48 1 0 -1.228696 7.381412 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669830 4.235446 4.791636 0.000000 5 N 5.390532 3.511874 5.527331 3.005355 0.000000 6 N 6.195254 4.786571 5.642127 3.102068 1.358620 7 N 7.521483 4.639833 5.517699 4.776114 2.198799 8 N 2.566950 5.242648 7.467060 2.832993 4.553547 9 N 9.351854 12.655766 13.353239 9.107035 10.522617 10 C 7.371358 5.257157 5.601362 4.200872 2.081944 11 C 6.333113 3.419198 5.444915 4.108492 1.349967 12 C 3.972755 2.954428 5.855868 2.424920 1.445254 13 C 4.000770 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767843 3.929561 5.584691 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972288 4.316165 17 C 1.712778 6.225655 9.545144 5.027332 5.968515 18 C 2.547732 6.283743 8.836650 4.141416 5.495394 19 C 8.185857 11.530425 12.433128 8.066908 9.504880 20 C 3.980545 7.573195 9.575706 4.831142 6.284404 21 C 4.689027 8.672845 10.953685 6.185118 7.344652 22 C 6.064040 9.901532 11.777621 7.072150 8.287485 23 C 6.766773 10.173405 11.375287 6.857110 8.319870 24 C 6.303004 9.258989 10.055495 5.665709 7.401314 25 C 4.991267 7.934450 9.086665 4.519700 6.333487 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027777 4.537798 29 C 7.772226 3.622122 2.354021 4.941210 4.900574 30 C 6.839015 2.350311 3.611551 4.792171 4.388055 31 C 5.521169 1.361283 4.067239 3.678920 3.379330 32 H 8.287191 6.308312 5.978229 4.876678 3.123476 33 H 6.261988 2.781403 5.684703 4.652531 2.134586 34 H 4.176944 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316083 6.167300 3.358816 4.033117 36 H 2.444855 7.112510 10.621202 6.089029 6.869035 37 H 4.402769 8.686781 11.475997 6.703904 7.605725 38 H 6.756448 10.767655 12.835865 8.107758 9.165110 39 H 7.133432 9.701813 9.904214 5.828865 7.706012 40 H 4.942602 7.310853 8.057560 3.620667 5.761749 41 H 6.559474 4.515544 2.591270 2.246994 3.837711 42 H 8.803280 4.510668 2.595920 5.984756 5.857772 43 H 7.264572 2.562311 4.511242 5.760903 5.065352 44 H 3.722412 2.353767 6.364870 3.362122 2.057698 45 H 3.608894 3.924612 6.695733 2.604274 2.064520 46 H 4.261737 4.762674 5.517310 2.577103 5.221341 47 H 3.561547 4.510444 6.540255 3.914635 5.947737 48 H 4.657979 3.647271 4.821306 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856031 6.720892 0.000000 9 N 9.880378 12.119888 7.633396 0.000000 10 C 1.326660 1.359378 6.163302 10.952658 0.000000 11 C 2.215242 1.322381 5.802419 11.828402 2.082995 12 C 2.447473 3.601515 3.330016 10.004797 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215800 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695357 6.873499 3.149659 10.342603 6.713840 16 C 4.969037 6.487230 1.306935 8.894886 6.191882 17 C 6.459075 8.140168 2.311142 7.761824 7.728999 18 C 5.744219 7.660535 1.378913 6.863048 7.061678 19 C 8.941309 11.189113 6.481600 1.169066 10.067371 20 C 6.237568 8.344114 2.458080 5.399326 7.546447 21 C 7.286038 9.360427 3.740119 4.834659 8.561279 22 C 8.038982 10.194134 4.881402 3.513952 9.270701 23 C 7.881963 10.123266 5.089519 2.593180 9.077231 24 C 6.922368 9.191455 4.239566 3.515749 8.125014 25 C 6.039185 8.263494 2.856004 4.837379 7.312738 26 C 3.643248 4.128041 4.446671 11.409489 4.248033 27 C 3.952122 4.385782 5.226629 11.642114 4.357479 28 C 4.918930 4.777876 6.574989 12.974512 5.004464 29 C 5.552613 4.951070 7.235638 14.029524 5.518923 30 C 5.332187 4.711066 6.699509 13.846436 5.424424 31 C 4.435202 4.291559 5.366327 12.599317 4.814529 32 H 2.100168 2.148738 6.885946 10.973605 1.081388 33 H 3.241929 2.153459 6.144768 12.585956 3.145405 34 H 3.443890 5.363325 2.010191 8.228216 4.680079 35 H 5.082799 5.897936 3.324712 10.952835 6.025156 36 H 7.347317 9.004026 3.354551 7.716394 8.599030 37 H 7.700592 9.645746 4.088898 5.638207 8.961924 38 H 8.930874 11.043916 5.844187 3.493941 10.136587 39 H 7.083644 9.357087 4.875632 3.497670 8.213502 40 H 5.453518 7.657760 2.495828 5.652341 6.713954 41 H 3.856480 4.717921 4.988228 10.872140 4.372495 42 H 6.461346 5.622917 8.310417 15.045033 6.277037 43 H 6.113337 5.232337 7.451141 14.734225 6.123197 44 H 3.296974 3.924174 3.825355 10.739001 4.120956 45 H 2.625370 4.224163 2.732717 9.029411 3.830986 46 H 5.624530 7.047694 2.957849 9.607868 6.689420 47 H 6.661498 7.842825 3.453826 10.519047 7.715660 48 H 5.895609 6.772262 4.157422 11.301405 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709286 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100247 4.665224 4.790985 3.907863 4.701208 18 C 6.752526 4.300294 4.268138 3.664742 4.344841 19 C 10.824856 8.918110 8.954649 8.915428 9.236511 20 C 7.604729 5.292655 5.291704 4.925258 5.461591 21 C 8.635641 6.386921 6.566385 6.147953 6.742718 22 C 9.596794 7.465776 7.634573 7.344875 7.855236 23 C 9.653679 7.627992 7.656015 7.542655 7.914032 24 C 8.744906 6.740534 6.597702 6.588671 6.859729 25 C 7.683104 5.526185 5.331795 5.225053 5.556331 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883235 3.605629 2.533142 3.606132 3.647278 28 C 4.445685 4.741535 3.805401 4.755037 4.661643 29 C 4.505434 5.089123 4.347359 5.119209 5.140531 30 C 3.956286 4.385211 3.843009 4.429215 4.714280 31 C 3.284800 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688179 4.728253 5.888662 34 H 4.666402 2.635005 1.925440 2.499081 3.044800 35 H 4.665940 2.759871 2.164427 1.094640 2.151881 36 H 7.970110 5.605944 5.843114 4.944191 5.711595 37 H 8.835377 6.575814 6.874485 6.320231 7.015886 38 H 10.448269 8.352274 8.609773 8.280079 8.829041 39 H 9.027943 7.177379 6.926027 7.062038 7.208185 40 H 7.096718 4.991541 4.581048 4.591885 4.798157 41 H 4.367042 3.856999 2.731054 3.843269 3.763803 42 H 5.321656 6.136786 5.430822 6.169834 6.107951 43 H 4.457039 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168474 4.191474 2.778791 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424115 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587200 10.638897 7.431944 28 C 6.124172 8.520644 7.937115 11.989096 8.813137 29 C 6.565298 8.951099 8.559979 13.004778 9.582454 30 C 5.851572 8.152259 7.944985 12.773382 9.095205 31 C 4.507567 6.787436 6.584072 11.507729 7.753432 32 H 7.057045 8.507904 7.740646 10.170734 8.059782 33 H 5.518749 7.246703 7.083315 11.545643 8.085257 34 H 2.499448 4.261479 3.254188 7.163654 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705002 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409497 39 H 6.178501 5.896210 4.631603 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912354 7.000303 42 H 7.629593 10.017276 9.638269 14.034360 10.657042 43 H 6.491892 8.693152 8.630864 13.643547 9.852467 44 H 3.087394 4.704216 4.657572 9.628751 5.810782 45 H 2.635486 3.934288 3.485103 7.940276 4.364389 46 H 2.767035 4.827865 4.182986 8.539180 5.062359 47 H 2.709160 4.544882 4.408955 9.405562 5.572302 48 H 3.437284 5.731459 5.399260 10.211816 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080035 7.953350 6.729250 27 C 8.786544 9.710290 9.469291 8.228961 7.124394 28 C 10.167529 11.096465 10.839082 9.581545 8.497249 29 C 10.895243 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391080 9.145835 31 C 8.975846 10.115790 10.201885 9.148841 7.875293 32 H 9.038094 9.613045 9.299421 8.348134 7.687463 33 H 9.095381 10.151501 10.316424 9.440590 8.298574 34 H 5.222339 6.105611 5.921185 4.764071 3.572305 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898209 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376253 9.187214 8.812777 7.516662 6.511048 42 H 11.975129 12.993441 12.840455 11.623783 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800202 7.975525 8.298644 7.513061 6.253809 45 H 5.387976 6.442661 6.650919 5.853924 4.671859 46 H 6.405687 7.389111 7.279690 6.133616 4.911919 47 H 6.747354 7.898613 8.070650 7.123014 5.823595 48 H 7.807942 8.906283 8.912277 7.802883 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137273 5.033454 5.599912 6.218230 6.294831 33 H 3.331188 4.159323 4.558570 4.299042 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001686 4.064697 36 H 7.256385 8.307047 9.583873 9.977578 9.129078 37 H 8.385501 9.232232 10.594553 11.206644 10.528680 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172407 8.265987 9.571937 10.681425 10.616888 40 H 5.888069 6.165051 7.521651 8.513250 8.321519 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239023 45 H 3.452433 4.428801 5.662861 6.124075 5.460022 46 H 3.367960 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697799 5.624835 5.984402 5.466739 48 H 2.673780 3.133152 3.901838 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780016 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317579 5.221535 0.000000 35 H 2.806974 7.024716 4.436372 3.509413 0.000000 36 H 7.768309 9.359238 8.087271 5.301962 5.188678 37 H 9.148133 9.514219 9.191477 5.773452 6.829423 38 H 11.056752 10.465506 10.980444 7.143301 8.951946 39 H 9.446260 8.324564 9.793601 5.017467 8.071791 40 H 7.105982 7.098501 7.729699 2.723034 5.608295 41 H 3.368773 4.893389 4.849414 3.167186 4.476708 42 H 3.388084 6.892954 5.063734 6.928185 6.006460 43 H 2.136554 7.015332 3.761919 6.552818 4.547226 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411618 3.244075 46 H 4.338788 7.413632 6.377343 2.599427 3.061066 47 H 4.487574 8.574618 6.704550 3.878336 2.513375 48 H 3.170201 7.589857 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448321 5.499926 42 H 11.038927 12.289242 14.000289 11.671773 9.542824 43 H 9.615556 11.148971 13.137813 11.564772 9.231446 44 H 5.563130 6.821617 8.796151 8.043345 5.808974 45 H 4.830386 5.587912 7.306129 6.369208 4.284219 46 H 5.851981 6.835933 8.407985 6.369384 4.053440 47 H 5.453080 6.920829 8.816594 7.552860 5.192771 48 H 6.739347 8.086655 9.892515 8.071560 5.697266 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207604 4.699950 0.000000 45 H 4.469729 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493977 6.183937 4.677959 4.361587 47 H 4.837101 6.901370 6.074939 4.793386 4.918253 48 H 3.442178 5.181586 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420620 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849333896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2554. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 892 636. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1104 591. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000648 -0.000000410 0.000001499 2 9 -0.000001366 0.000000080 0.000001286 3 9 -0.000002759 0.000000761 -0.000000894 4 8 -0.000000485 0.000000168 -0.000000445 5 7 -0.000000484 0.000000099 -0.000000069 6 7 -0.000000236 0.000000190 -0.000000752 7 7 -0.000001047 0.000000281 -0.000000438 8 7 0.000000644 -0.000000147 0.000000232 9 7 0.000003606 -0.000000494 -0.000002030 10 6 -0.000000573 0.000000238 -0.000000861 11 6 -0.000000908 0.000000219 0.000000049 12 6 -0.000000242 0.000000023 0.000000352 13 6 -0.000000676 0.000000100 0.000000240 14 6 -0.000000441 0.000000016 0.000000745 15 6 -0.000000861 0.000000082 0.000000602 16 6 0.000000203 -0.000000171 0.000000768 17 6 0.000001366 -0.000000440 0.000001090 18 6 0.000001242 -0.000000394 0.000000428 19 6 0.000002993 -0.000000355 -0.000001775 20 6 0.000001769 -0.000000388 -0.000000129 21 6 0.000002440 -0.000000567 0.000000047 22 6 0.000002973 -0.000000610 -0.000000499 23 6 0.000002775 -0.000000482 -0.000001069 24 6 0.000001998 -0.000000264 -0.000001160 25 6 0.000001583 -0.000000237 -0.000000733 26 6 -0.000001339 0.000000301 0.000000207 27 6 -0.000001755 0.000000449 -0.000000353 28 6 -0.000002366 0.000000594 -0.000000363 29 6 -0.000002726 0.000000592 0.000000193 30 6 -0.000002383 0.000000421 0.000000765 31 6 -0.000001750 0.000000270 0.000000764 32 1 -0.000000562 0.000000359 -0.000001392 33 1 -0.000001094 0.000000159 0.000000606 34 1 -0.000000022 0.000000093 -0.000000428 35 1 -0.000000669 -0.000000038 0.000001229 36 1 0.000001820 -0.000000624 0.000001343 37 1 0.000002585 -0.000000666 0.000000525 38 1 0.000003411 -0.000000709 -0.000000385 39 1 0.000001847 -0.000000136 -0.000001756 40 1 0.000001048 -0.000000100 -0.000000870 41 1 -0.000001494 0.000000456 -0.000000780 42 1 -0.000003254 0.000000710 0.000000172 43 1 -0.000002609 0.000000397 0.000001198 44 1 -0.000000338 -0.000000063 0.000000861 45 1 0.000000259 -0.000000107 0.000000215 46 1 -0.000000685 0.000000136 0.000000134 47 1 -0.000000715 0.000000004 0.000000992 48 1 -0.000001370 0.000000205 0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003606 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000021 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 17 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 116 Trust test= 0.00D+00 RLast= 6.71D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 ITU= -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 Eigenvalues --- 0.00163 0.00218 0.00313 0.00584 0.00627 Eigenvalues --- 0.00716 0.00783 0.00961 0.01285 0.01518 Eigenvalues --- 0.01722 0.01839 0.01867 0.01947 0.01992 Eigenvalues --- 0.02048 0.02120 0.02130 0.02162 0.02171 Eigenvalues --- 0.02196 0.02207 0.02208 0.02215 0.02230 Eigenvalues --- 0.02240 0.02247 0.02263 0.02332 0.02417 Eigenvalues --- 0.02608 0.02891 0.03820 0.04361 0.04535 Eigenvalues --- 0.04981 0.05251 0.05317 0.05468 0.05591 Eigenvalues --- 0.05673 0.05812 0.06378 0.06751 0.06973 Eigenvalues --- 0.07793 0.08114 0.08583 0.09084 0.12257 Eigenvalues --- 0.12748 0.14864 0.14968 0.15404 0.15692 Eigenvalues --- 0.15886 0.15936 0.15997 0.16004 0.16009 Eigenvalues --- 0.16024 0.16053 0.16253 0.16395 0.18015 Eigenvalues --- 0.19110 0.19203 0.20098 0.20379 0.21385 Eigenvalues --- 0.22035 0.22157 0.22698 0.22996 0.23127 Eigenvalues --- 0.23574 0.23952 0.24708 0.24888 0.25015 Eigenvalues --- 0.25164 0.25294 0.25888 0.26519 0.26956 Eigenvalues --- 0.28647 0.29032 0.30312 0.30926 0.31133 Eigenvalues --- 0.32967 0.33360 0.33702 0.34364 0.34476 Eigenvalues --- 0.34542 0.34592 0.34807 0.35274 0.35368 Eigenvalues --- 0.35401 0.35495 0.35510 0.35528 0.35629 Eigenvalues --- 0.35913 0.35977 0.36038 0.36618 0.37014 Eigenvalues --- 0.37981 0.39121 0.39569 0.41682 0.42239 Eigenvalues --- 0.42544 0.43092 0.43965 0.45281 0.45676 Eigenvalues --- 0.45903 0.46654 0.47036 0.47181 0.48098 Eigenvalues --- 0.48828 0.49289 0.49391 0.49726 0.50374 Eigenvalues --- 0.51644 0.51775 0.53001 0.54497 0.57209 Eigenvalues --- 0.62244 0.62885 1.27413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-3.78443539D-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= 1.63281891D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000310 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 -0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 -0.00000 -0.00000 1.89171 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.927320D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119137 6.732517 2 9 0 -1.803776 10.940492 2.996050 3 9 0 2.389830 9.349992 -0.061224 4 8 0 1.184741 8.320883 4.460774 5 7 0 1.092981 11.284484 4.951489 6 7 0 2.380358 11.051876 5.318095 7 7 0 2.220250 12.969414 4.100024 8 7 0 -0.463667 7.306941 6.529714 9 7 0 3.539811 3.964048 12.103399 10 6 0 3.003849 12.093692 4.783392 11 6 0 1.024065 12.419381 4.223703 12 6 0 0.045828 10.324108 5.215890 13 6 0 0.056652 9.131727 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270195 7.079252 3.493595 16 6 0 -1.411893 7.883538 5.839437 17 6 0 -2.157584 7.392681 8.099641 18 6 0 -0.862688 7.023908 7.818929 19 6 0 2.790180 4.486666 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219873 10.101288 22 6 0 0.645796 5.601358 10.966849 23 6 0 1.875802 5.122805 10.486940 24 6 0 2.198797 5.276642 9.130308 25 6 0 1.304631 5.896007 8.273029 26 6 0 0.169395 9.633573 2.793554 27 6 0 1.243579 9.251477 1.988599 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070346 12.227336 4.902236 33 1 0 0.090705 12.798654 3.829352 34 1 0 1.032281 7.882798 5.316704 35 1 0 -2.099170 8.953714 4.149173 36 1 0 -2.714831 7.264419 9.016371 37 1 0 -1.179099 6.595646 10.492201 38 1 0 0.396908 5.487937 12.016530 39 1 0 3.148572 4.907455 8.758163 40 1 0 1.552448 6.009480 7.223281 41 1 0 1.997059 8.581106 2.381976 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421842 11.678351 0.572183 44 1 0 -0.907443 10.855147 5.170799 45 1 0 0.181778 9.945581 6.231837 46 1 0 -0.407543 6.442086 3.701686 47 1 0 -2.179267 6.492771 3.644796 48 1 0 -1.228695 7.381412 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390531 3.511875 5.527329 3.005354 0.000000 6 N 6.195252 4.786572 5.642124 3.102067 1.358620 7 N 7.521482 4.639835 5.517695 4.776113 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553548 9 N 9.351854 12.655769 13.353235 9.107035 10.522622 10 C 7.371356 5.257158 5.601358 4.200871 2.081944 11 C 6.333113 3.419200 5.444911 4.108491 1.349967 12 C 3.972753 2.954429 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883449 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170870 2.972287 4.316165 17 C 1.712778 6.225655 9.545143 5.027331 5.968515 18 C 2.547732 6.283744 8.836648 4.141415 5.495395 19 C 8.185857 11.530427 12.433125 8.066907 9.504886 20 C 3.980545 7.573196 9.575704 4.831141 6.284406 21 C 4.689027 8.672847 10.953683 6.185116 7.344654 22 C 6.064040 9.901534 11.777618 7.072149 8.287487 23 C 6.766773 10.173407 11.375285 6.857110 8.319875 24 C 6.303004 9.258991 10.055493 5.665710 7.401320 25 C 4.991266 7.934451 9.086663 4.519700 6.333491 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642180 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537796 29 C 7.772227 3.622122 2.354021 4.941210 4.900573 30 C 6.839015 2.350311 3.611551 4.792170 4.388054 31 C 5.521169 1.361283 4.067239 3.678920 3.379330 32 H 8.287189 6.308313 5.978225 4.876677 3.123476 33 H 6.261988 2.781405 5.684701 4.652530 2.134586 34 H 4.176942 4.772646 5.737396 0.973540 3.421774 35 H 2.827727 2.316082 6.167301 3.358816 4.033116 36 H 2.444855 7.112510 10.621201 6.089027 6.869034 37 H 4.402770 8.686782 11.475995 6.703902 7.605724 38 H 6.756448 10.767656 12.835862 8.107757 9.165113 39 H 7.133432 9.701815 9.904212 5.828866 7.706019 40 H 4.942602 7.310854 8.057558 3.620668 5.761755 41 H 6.559473 4.515544 2.591270 2.246993 3.837709 42 H 8.803281 4.510668 2.595920 5.984756 5.857770 43 H 7.264573 2.562312 4.511242 5.760903 5.065351 44 H 3.722412 2.353768 6.364869 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261738 4.762672 5.517309 2.577103 5.221340 47 H 3.561549 4.510442 6.540256 3.914635 5.947736 48 H 4.657979 3.647268 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856031 6.720893 0.000000 9 N 9.880383 12.119895 7.633396 0.000000 10 C 1.326660 1.359378 6.163302 10.952664 0.000000 11 C 2.215242 1.322381 5.802420 11.828408 2.082995 12 C 2.447473 3.601515 3.330018 10.004802 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342600 6.713839 16 C 4.969037 6.487230 1.306935 8.894886 6.191882 17 C 6.459073 8.140167 2.311142 7.761824 7.728997 18 C 5.744219 7.660536 1.378913 6.863047 7.061678 19 C 8.941315 11.189119 6.481599 1.169066 10.067377 20 C 6.237570 8.344116 2.458080 5.399326 7.546448 21 C 7.286038 9.360428 3.740119 4.834659 8.561280 22 C 8.038984 10.194137 4.881402 3.513952 9.270703 23 C 7.881968 10.123271 5.089519 2.593180 9.077236 24 C 6.922374 9.191461 4.239566 3.515748 8.125020 25 C 6.039189 8.263499 2.856004 4.837378 7.312742 26 C 3.643247 4.128039 4.446670 11.409488 4.248031 27 C 3.952119 4.385779 5.226628 11.642112 4.357477 28 C 4.918928 4.777872 6.574988 12.974510 5.004461 29 C 5.552611 4.951066 7.235638 14.029522 5.518920 30 C 5.332186 4.711064 6.699509 13.846436 5.424423 31 C 4.435201 4.291559 5.366327 12.599317 4.814529 32 H 2.100168 2.148739 6.885946 10.973611 1.081388 33 H 3.241929 2.153459 6.144770 12.585962 3.145405 34 H 3.443889 5.363324 2.010190 8.228215 4.680078 35 H 5.082798 5.897936 3.324712 10.952835 6.025155 36 H 7.347315 9.004025 3.354551 7.716394 8.599029 37 H 7.700591 9.645746 4.088898 5.638207 8.961923 38 H 8.930875 11.043919 5.844187 3.493941 10.136588 39 H 7.083652 9.357094 4.875632 3.497669 8.213510 40 H 5.453524 7.657765 2.495828 5.652341 6.713959 41 H 3.856477 4.717918 4.988226 10.872137 4.372491 42 H 6.461343 5.622913 8.310417 15.045031 6.277034 43 H 6.113336 5.232336 7.451141 14.734225 6.123196 44 H 3.296974 3.924174 3.825357 10.739006 4.120956 45 H 2.625370 4.224163 2.732719 9.029416 3.830986 46 H 5.624529 7.047693 2.957848 9.607864 6.689419 47 H 6.661497 7.842824 3.453825 10.519043 7.715660 48 H 5.895608 6.772261 4.157422 11.301402 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396143 2.910351 2.515285 1.500156 2.483934 17 C 7.100247 4.665224 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824862 8.918114 8.954650 8.915427 9.236508 20 C 7.604731 5.292658 5.291704 4.925257 5.461590 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596798 7.465779 7.634574 7.344875 7.855235 23 C 9.653684 7.627996 7.656016 7.542655 7.914029 24 C 8.744912 6.740539 6.597703 6.588671 6.859727 25 C 7.683109 5.526189 5.331796 5.225053 5.556329 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883232 3.605629 2.533141 3.606132 3.647279 28 C 4.445681 4.741535 3.805401 4.755037 4.661643 29 C 4.505431 5.089122 4.347359 5.119209 5.140531 30 C 3.956285 4.385210 3.843009 4.429215 4.714279 31 C 3.284800 3.094347 2.554124 3.136399 3.689766 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688179 4.728253 5.888662 34 H 4.666402 2.635005 1.925440 2.499081 3.044801 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970110 5.605943 5.843113 4.944191 5.711595 37 H 8.835377 6.575815 6.874484 6.320231 7.015886 38 H 10.448272 8.352276 8.609773 8.280079 8.829040 39 H 9.027950 7.177385 6.926029 7.062038 7.208182 40 H 7.096723 4.991546 4.581050 4.591884 4.798154 41 H 4.367039 3.856997 2.731054 3.843269 3.763803 42 H 5.321653 6.136785 5.430822 6.169834 6.107951 43 H 4.457038 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168472 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269872 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873576 7.236565 6.587198 10.638896 7.431943 28 C 6.124172 8.520644 7.937114 11.989094 8.813136 29 C 6.565299 8.951099 8.559978 13.004777 9.582454 30 C 5.851572 8.152259 7.944985 12.773382 9.095205 31 C 4.507567 6.787436 6.584073 11.507730 7.753433 32 H 7.057044 8.507903 7.740646 10.170740 8.059783 33 H 5.518750 7.246704 7.083317 11.545648 8.085260 34 H 2.499447 4.261478 3.254186 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337466 9.912351 7.000300 42 H 7.629593 10.017276 9.638269 14.034358 10.657041 43 H 6.491892 8.693153 8.630864 13.643548 9.852467 44 H 3.087395 4.704216 4.657574 9.628756 5.810785 45 H 2.635486 3.934286 3.485104 7.940281 4.364392 46 H 2.767035 4.827865 4.182985 8.539177 5.062357 47 H 2.709160 4.544882 4.408954 9.405558 5.572300 48 H 3.437284 5.731460 5.399260 10.211813 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953350 6.729250 27 C 8.786543 9.710288 9.469290 8.228960 7.124393 28 C 10.167528 11.096463 10.839081 9.581544 8.497248 29 C 10.895242 11.921836 11.793652 10.595612 9.433059 30 C 10.339415 11.460216 11.492284 10.391080 9.145835 31 C 8.975847 10.115791 10.201886 9.148841 7.875294 32 H 9.038094 9.613046 9.299425 8.348140 7.687467 33 H 9.095384 10.151505 10.316429 9.440596 8.298579 34 H 5.222337 6.105610 5.921185 4.764072 3.572305 35 H 6.809046 8.077985 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187211 8.812774 7.516659 6.511046 42 H 11.975128 12.993440 12.840454 11.623782 10.480671 43 H 11.045305 12.216957 12.334993 11.284166 10.008605 44 H 6.800204 7.975528 8.298648 7.513066 6.253813 45 H 5.387978 6.442664 6.650924 5.853930 4.671864 46 H 6.405685 7.389109 7.279687 6.133613 4.911916 47 H 6.747353 7.898611 8.070646 7.123009 5.823591 48 H 7.807942 8.906281 8.912275 7.802880 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137272 5.033451 5.599909 6.218228 6.294830 33 H 3.331187 4.159321 4.558567 4.299039 3.487299 34 H 3.189996 3.604749 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064698 36 H 7.256384 8.307046 9.583872 9.977578 9.129078 37 H 8.385500 9.232230 10.594552 11.206644 10.528681 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172408 8.265986 9.571935 10.681425 10.616889 40 H 5.888070 6.165050 7.521650 8.513249 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134610 5.198932 4.239023 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367959 3.681515 4.792438 5.532289 5.331658 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780016 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429247 5.317578 5.221535 0.000000 35 H 2.806974 7.024716 4.436372 3.509413 0.000000 36 H 7.768309 9.359236 8.087272 5.301960 5.188678 37 H 9.148133 9.514217 9.191478 5.773450 6.829424 38 H 11.056753 10.465507 10.980448 7.143299 8.951946 39 H 9.446261 8.324572 9.793608 5.017468 8.071791 40 H 7.105983 7.098506 7.729704 2.723036 5.608295 41 H 3.368773 4.893385 4.849411 3.167185 4.476708 42 H 3.388084 6.892951 5.063731 6.928185 6.006461 43 H 2.136554 7.015331 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411618 3.244074 46 H 4.338787 7.413631 6.377343 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878336 2.513375 48 H 3.170199 7.589856 5.745139 3.689991 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448319 5.499925 42 H 11.038927 12.289242 14.000288 11.671772 9.542823 43 H 9.615557 11.148972 13.137814 11.564773 9.231446 44 H 5.563130 6.821618 8.796154 8.043350 5.808979 45 H 4.830384 5.587912 7.306131 6.369215 4.284225 46 H 5.851982 6.835933 8.407983 6.369380 4.053436 47 H 5.453081 6.920829 8.816593 7.552855 5.192766 48 H 6.739348 8.086655 9.892514 8.071556 5.697263 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207603 4.699950 0.000000 45 H 4.469728 7.181295 6.132354 1.771868 0.000000 46 H 3.478383 6.493976 6.183935 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793386 4.918253 48 H 3.442180 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850396555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2430. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2911 2740. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2907 2747. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000651 -0.000000374 0.000001548 2 9 -0.000001396 0.000000129 0.000001319 3 9 -0.000002707 0.000000762 -0.000000918 4 8 -0.000000466 0.000000190 -0.000000420 5 7 -0.000000462 0.000000051 -0.000000019 6 7 -0.000000407 0.000000146 -0.000000686 7 7 -0.000000888 0.000000314 -0.000000405 8 7 0.000000548 -0.000000164 0.000000176 9 7 0.000003566 -0.000000491 -0.000002035 10 6 -0.000000645 0.000000419 -0.000001004 11 6 -0.000000813 0.000000109 0.000000185 12 6 -0.000000239 0.000000002 0.000000320 13 6 -0.000000629 0.000000153 0.000000156 14 6 -0.000000546 -0.000000030 0.000000763 15 6 -0.000000821 0.000000103 0.000000637 16 6 0.000000337 -0.000000221 0.000000813 17 6 0.000001320 -0.000000518 0.000001107 18 6 0.000001203 -0.000000260 0.000000334 19 6 0.000002950 -0.000000279 -0.000001886 20 6 0.000001728 -0.000000371 -0.000000073 21 6 0.000002452 -0.000000606 0.000000205 22 6 0.000003127 -0.000000675 -0.000000558 23 6 0.000002727 -0.000000466 -0.000001014 24 6 0.000002009 -0.000000311 -0.000000995 25 6 0.000001707 -0.000000302 -0.000000798 26 6 -0.000001447 0.000000262 0.000000234 27 6 -0.000001725 0.000000444 -0.000000345 28 6 -0.000002441 0.000000631 -0.000000399 29 6 -0.000002769 0.000000596 0.000000211 30 6 -0.000002356 0.000000404 0.000000743 31 6 -0.000001654 0.000000263 0.000000699 32 1 -0.000000541 0.000000338 -0.000001411 33 1 -0.000001178 0.000000173 0.000000553 34 1 -0.000000009 0.000000038 -0.000000385 35 1 -0.000000665 -0.000000055 0.000001222 36 1 0.000001820 -0.000000627 0.000001335 37 1 0.000002558 -0.000000653 0.000000503 38 1 0.000003385 -0.000000688 -0.000000432 39 1 0.000001836 -0.000000114 -0.000001784 40 1 0.000001034 -0.000000083 -0.000000895 41 1 -0.000001479 0.000000463 -0.000000811 42 1 -0.000003249 0.000000701 0.000000189 43 1 -0.000002601 0.000000394 0.000001198 44 1 -0.000000291 -0.000000068 0.000000853 45 1 0.000000265 -0.000000080 0.000000228 46 1 -0.000000699 0.000000136 0.000000127 47 1 -0.000000728 0.000000004 0.000000994 48 1 -0.000001375 0.000000213 0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003566 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000039 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 18 19 20 21 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 117 Trust test= 0.00D+00 RLast= 6.63D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 ITU= 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 Eigenvalues --- 0.00164 0.00218 0.00314 0.00584 0.00626 Eigenvalues --- 0.00716 0.00783 0.00962 0.01288 0.01517 Eigenvalues --- 0.01722 0.01840 0.01867 0.01946 0.01992 Eigenvalues --- 0.02048 0.02120 0.02130 0.02162 0.02171 Eigenvalues --- 0.02196 0.02207 0.02208 0.02215 0.02230 Eigenvalues --- 0.02240 0.02247 0.02264 0.02333 0.02415 Eigenvalues --- 0.02611 0.02887 0.03818 0.04358 0.04532 Eigenvalues --- 0.04980 0.05249 0.05315 0.05466 0.05591 Eigenvalues --- 0.05669 0.05810 0.06359 0.06747 0.06955 Eigenvalues --- 0.07792 0.08104 0.08585 0.09086 0.12264 Eigenvalues --- 0.12738 0.14874 0.14970 0.15403 0.15689 Eigenvalues --- 0.15886 0.15934 0.15995 0.16006 0.16008 Eigenvalues --- 0.16024 0.16054 0.16256 0.16394 0.18017 Eigenvalues --- 0.19108 0.19179 0.20104 0.20370 0.21386 Eigenvalues --- 0.22044 0.22155 0.22693 0.22980 0.23120 Eigenvalues --- 0.23572 0.23954 0.24707 0.24888 0.25020 Eigenvalues --- 0.25162 0.25300 0.25889 0.26520 0.26958 Eigenvalues --- 0.28624 0.29047 0.30306 0.30923 0.31123 Eigenvalues --- 0.32967 0.33370 0.33698 0.34356 0.34477 Eigenvalues --- 0.34547 0.34591 0.34786 0.35274 0.35367 Eigenvalues --- 0.35402 0.35498 0.35509 0.35529 0.35623 Eigenvalues --- 0.35902 0.35979 0.36030 0.36622 0.37018 Eigenvalues --- 0.38005 0.39011 0.39606 0.41811 0.42236 Eigenvalues --- 0.42502 0.43097 0.43977 0.45276 0.45670 Eigenvalues --- 0.45968 0.46655 0.47033 0.47181 0.48108 Eigenvalues --- 0.48814 0.49260 0.49417 0.49735 0.50376 Eigenvalues --- 0.51645 0.51789 0.53000 0.54540 0.57210 Eigenvalues --- 0.62244 0.62906 1.27402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.05712793D-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= 1.63542037D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000460 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50703 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76613 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 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D102 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 -0.00000 -0.00000 -3.13694 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 0.000005 0.000004 NO Predicted change in Energy=-8.561778D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890280 8.119132 6.732515 2 9 0 -1.803773 10.940496 2.996053 3 9 0 2.389826 9.349991 -0.061227 4 8 0 1.184741 8.320881 4.460772 5 7 0 1.092984 11.284481 4.951491 6 7 0 2.380361 11.051871 5.318098 7 7 0 2.220256 12.969411 4.100029 8 7 0 -0.463668 7.306940 6.529713 9 7 0 3.539814 3.964060 12.103402 10 6 0 3.003853 12.093687 4.783396 11 6 0 1.024070 12.419379 4.223707 12 6 0 0.045830 10.324106 5.215891 13 6 0 0.056652 9.131726 4.223250 14 6 0 -1.257236 8.303654 4.407637 15 6 0 -1.270198 7.079253 3.493593 16 6 0 -1.411894 7.883537 5.839436 17 6 0 -2.157586 7.392675 8.099639 18 6 0 -0.862690 7.023905 7.818928 19 6 0 2.790182 4.486675 11.374265 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219871 10.101286 22 6 0 0.645795 5.601359 10.966848 23 6 0 1.875804 5.122810 10.486941 24 6 0 2.198800 5.276650 9.130310 25 6 0 1.304633 5.896011 8.273030 26 6 0 0.169394 9.633573 2.793553 27 6 0 1.243577 9.251476 1.988596 28 6 0 1.342938 9.736413 0.693249 29 6 0 0.407535 10.602376 0.147271 30 6 0 -0.664470 10.996175 0.941096 31 6 0 -0.760945 10.509902 2.234351 32 1 0 4.070350 12.227330 4.902240 33 1 0 0.090710 12.798653 3.829355 34 1 0 1.032280 7.882794 5.316702 35 1 0 -2.099171 8.953716 4.149173 36 1 0 -2.714835 7.264411 9.016368 37 1 0 -1.179103 6.595639 10.492199 38 1 0 0.396906 5.487936 12.016529 39 1 0 3.148577 4.907467 8.758166 40 1 0 1.552451 6.009486 7.223282 41 1 0 1.997057 8.581104 2.381972 42 1 0 0.521069 10.960455 -0.869284 43 1 0 -1.421842 11.678355 0.572186 44 1 0 -0.907440 10.855147 5.170800 45 1 0 0.181779 9.945578 6.231837 46 1 0 -0.407546 6.442086 3.701682 47 1 0 -2.179270 6.492773 3.644794 48 1 0 -1.228699 7.381414 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806427 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669830 4.235446 4.791636 0.000000 5 N 5.390535 3.511875 5.527332 3.005354 0.000000 6 N 6.195255 4.786572 5.642129 3.102067 1.358620 7 N 7.521486 4.639835 5.517699 4.776113 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553546 9 N 9.351853 12.655765 13.353237 9.107034 10.522613 10 C 7.371360 5.257159 5.601364 4.200872 2.081944 11 C 6.333117 3.419200 5.444914 4.108491 1.349967 12 C 3.972757 2.954429 5.855868 2.424920 1.445254 13 C 4.000771 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767842 3.929560 5.584691 2.916127 5.039250 16 C 1.743193 4.193256 7.170871 2.972288 4.316165 17 C 1.712778 6.225657 9.545144 5.027332 5.968517 18 C 2.547732 6.283744 8.836649 4.141416 5.495394 19 C 8.185856 11.530424 12.433126 8.066906 9.504877 20 C 3.980545 7.573195 9.575705 4.831141 6.284403 21 C 4.689027 8.672846 10.953684 6.185118 7.344652 22 C 6.064040 9.901533 11.777620 7.072149 8.287483 23 C 6.766773 10.173404 11.375286 6.857109 8.319868 24 C 6.303005 9.258988 10.055494 5.665708 7.401311 25 C 4.991267 7.934450 9.086664 4.519699 6.333484 26 C 5.212539 2.375383 3.627741 2.352383 2.869706 27 C 6.393414 3.626858 2.350610 2.642181 3.596461 28 C 7.550395 4.080994 1.347045 4.027777 4.537798 29 C 7.772227 3.622122 2.354021 4.941210 4.900575 30 C 6.839016 2.350311 3.611551 4.792171 4.388056 31 C 5.521170 1.361283 4.067239 3.678920 3.379331 32 H 8.287193 6.308314 5.978232 4.876677 3.123476 33 H 6.261993 2.781404 5.684701 4.652530 2.134586 34 H 4.176944 4.772646 5.737396 0.973540 3.421774 35 H 2.827727 2.316083 6.167300 3.358816 4.033117 36 H 2.444855 7.112512 10.621202 6.089029 6.869037 37 H 4.402769 8.686783 11.475997 6.703904 7.605725 38 H 6.756448 10.767655 12.835864 8.107758 9.165109 39 H 7.133432 9.701812 9.904212 5.828863 7.706007 40 H 4.942602 7.310852 8.057558 3.620666 5.761746 41 H 6.559474 4.515544 2.591270 2.246993 3.837711 42 H 8.803281 4.510667 2.595920 5.984756 5.857773 43 H 7.264574 2.562311 4.511242 5.760903 5.065353 44 H 3.722416 2.353767 6.364869 3.362122 2.057698 45 H 3.608896 3.924612 6.695734 2.604274 2.064519 46 H 4.261736 4.762673 5.517308 2.577103 5.221341 47 H 3.561545 4.510444 6.540254 3.914635 5.947737 48 H 4.657977 3.647270 4.821307 3.282500 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856029 6.720891 0.000000 9 N 9.880372 12.119882 7.633396 0.000000 10 C 1.326661 1.359378 6.163300 10.952651 0.000000 11 C 2.215241 1.322381 5.802418 11.828397 2.082995 12 C 2.447473 3.601515 3.330016 10.004795 3.473956 13 C 3.207066 4.407288 2.986695 10.046592 4.215800 14 C 4.649059 5.827251 2.475156 10.053287 5.715105 15 C 5.695357 6.873499 3.149660 10.342604 6.713840 16 C 4.969037 6.487230 1.306935 8.894885 6.191882 17 C 6.459075 8.140170 2.311142 7.761823 7.728999 18 C 5.744217 7.660535 1.378913 6.863047 7.061677 19 C 8.941304 11.189108 6.481599 1.169066 10.067365 20 C 6.237566 8.344112 2.458080 5.399325 7.546444 21 C 7.286036 9.360426 3.740119 4.834658 8.561277 22 C 8.038979 10.194132 4.881402 3.513951 9.270698 23 C 7.881959 10.123262 5.089519 2.593179 9.077226 24 C 6.922363 9.191450 4.239567 3.515748 8.125009 25 C 6.039180 8.263490 2.856005 4.837378 7.312733 26 C 3.643249 4.128041 4.446670 11.409487 4.248034 27 C 3.952123 4.385782 5.226628 11.642112 4.357481 28 C 4.918932 4.777877 6.574988 12.974510 5.004466 29 C 5.552615 4.951071 7.235638 14.029522 5.518925 30 C 5.332189 4.711068 6.699509 13.846434 5.424426 31 C 4.435203 4.291561 5.366327 12.599315 4.814531 32 H 2.100168 2.148738 6.885944 10.973597 1.081388 33 H 3.241929 2.153459 6.144768 12.585953 3.145405 34 H 3.443888 5.363324 2.010190 8.228214 4.680078 35 H 5.082799 5.897937 3.324712 10.952834 6.025156 36 H 7.347317 9.004028 3.354551 7.716393 8.599031 37 H 7.700591 9.645747 4.088898 5.638206 8.961923 38 H 8.930871 11.043914 5.844187 3.493940 10.136584 39 H 7.083638 9.357081 4.875632 3.497669 8.213495 40 H 5.453513 7.657755 2.495829 5.652340 6.713948 41 H 3.856481 4.717921 4.988227 10.872138 4.372495 42 H 6.461348 5.622919 8.310417 15.045031 6.277040 43 H 6.113339 5.232340 7.451140 14.734223 6.123200 44 H 3.296973 3.924174 3.825356 10.739000 4.120956 45 H 2.625369 4.224163 2.732717 9.029409 3.830986 46 H 5.624530 7.047693 2.957850 9.607870 6.689420 47 H 6.661498 7.842825 3.453827 10.519048 7.715661 48 H 5.895610 6.772263 4.157423 11.301406 6.752256 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709286 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396143 2.910351 2.515286 1.500156 2.483934 17 C 7.100249 4.665226 4.790986 3.907863 4.701207 18 C 6.752526 4.300295 4.268138 3.664742 4.344841 19 C 10.824852 8.918108 8.954648 8.915427 9.236512 20 C 7.604728 5.292655 5.291704 4.925258 5.461592 21 C 8.635641 6.386921 6.566386 6.147953 6.742718 22 C 9.596793 7.465776 7.634573 7.344875 7.855237 23 C 9.653676 7.627991 7.656014 7.542656 7.914033 24 C 8.744903 6.740533 6.597701 6.588672 6.859731 25 C 7.683102 5.526184 5.331794 5.225053 5.556333 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883234 3.605629 2.533142 3.606132 3.647278 28 C 4.445684 4.741536 3.805402 4.755037 4.661642 29 C 4.505435 5.089123 4.347359 5.119209 5.140531 30 C 3.956287 4.385211 3.843009 4.429215 4.714279 31 C 3.284801 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114056 6.634986 7.550394 33 H 1.081907 2.836878 3.688179 4.728253 5.888662 34 H 4.666401 2.635005 1.925440 2.499082 3.044801 35 H 4.665941 2.759870 2.164427 1.094640 2.151881 36 H 7.970113 5.605946 5.843115 4.944191 5.711594 37 H 8.835378 6.575816 6.874486 6.320231 7.015887 38 H 10.448269 8.352274 8.609773 8.280079 8.829041 39 H 9.027938 7.177377 6.926026 7.062039 7.208187 40 H 7.096714 4.991540 4.581047 4.591885 4.798159 41 H 4.367041 3.856999 2.731054 3.843269 3.763803 42 H 5.321656 6.136786 5.430822 6.169834 6.107951 43 H 4.457040 5.054903 4.690579 5.111397 5.450629 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693982 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714599 1.404093 22 C 5.977690 4.391885 3.769425 2.450899 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806147 24 C 5.537403 4.951561 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485084 3.716281 1.403406 26 C 3.852337 6.212166 5.755862 10.343486 6.781644 27 C 4.873577 7.236567 6.587199 10.638896 7.431944 28 C 6.124172 8.520645 7.937114 11.989094 8.813137 29 C 6.565299 8.951099 8.559979 13.004776 9.582454 30 C 5.851572 8.152260 7.944985 12.773380 9.095205 31 C 4.507567 6.787437 6.584073 11.507728 7.753432 32 H 7.057044 8.507905 7.740644 10.170726 8.059778 33 H 5.518750 7.246707 7.083316 11.545640 8.085257 34 H 2.499448 4.261479 3.254187 7.163653 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218592 6.601568 2.937630 37 H 4.833330 2.705003 2.725786 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409480 40 H 3.770204 4.055316 2.686400 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912352 7.000302 42 H 7.629593 10.017276 9.638269 14.034358 10.657041 43 H 6.491892 8.693154 8.630864 13.643545 9.852467 44 H 3.087396 4.704219 4.657574 9.628750 5.810783 45 H 2.635486 3.934289 3.485103 7.940274 4.364389 46 H 2.767035 4.827865 4.182987 8.539182 5.062360 47 H 2.709160 4.544880 4.408954 9.405563 5.572302 48 H 3.437284 5.731459 5.399260 10.211817 6.507890 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076065 9.126251 9.080035 7.953349 6.729249 27 C 8.786544 9.710289 9.469290 8.228960 7.124393 28 C 10.167529 11.096464 10.839081 9.581544 8.497248 29 C 10.895243 11.921837 11.793652 10.595612 9.433059 30 C 10.339415 11.460216 11.492283 10.391079 9.145835 31 C 8.975847 10.115790 10.201884 9.148840 7.875293 32 H 9.038091 9.613040 9.299415 8.348127 7.687458 33 H 9.095382 10.151501 10.316422 9.440588 8.298573 34 H 5.222339 6.105610 5.921184 4.764071 3.572304 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146581 1.084731 2.158726 3.409065 3.873536 39 H 3.872940 3.409352 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142796 1.084555 41 H 8.376252 9.187213 8.812776 7.516660 6.511046 42 H 11.975129 12.993441 12.840454 11.623782 10.480671 43 H 11.045305 12.216956 12.334991 11.284165 10.008604 44 H 6.800204 7.975525 8.298644 7.513061 6.253809 45 H 5.387976 6.442661 6.650918 5.853923 4.671858 46 H 6.405688 7.389113 7.279692 6.133619 4.911921 47 H 6.747355 7.898613 8.070651 7.123016 5.823596 48 H 7.807943 8.906284 8.912279 7.802885 6.527036 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137275 5.033455 5.599915 6.218233 6.294834 33 H 3.331187 4.159322 4.558568 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940054 5.001687 4.064697 36 H 7.256386 8.307047 9.583873 9.977579 9.129079 37 H 8.385501 9.232232 10.594554 11.206645 10.528681 38 H 10.114413 10.744325 12.131002 12.924276 12.415009 39 H 8.172406 8.265986 9.571935 10.681424 10.616887 40 H 5.888068 6.165050 7.521649 8.513249 8.321519 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134610 5.198932 4.239023 45 H 3.452433 4.428802 5.662861 6.124075 5.460022 46 H 3.367959 3.681514 4.792437 5.532288 5.331658 47 H 4.013161 4.697799 5.624835 5.984402 5.466739 48 H 2.673780 3.133152 3.901838 4.280964 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780018 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317578 5.221534 0.000000 35 H 2.806974 7.024717 4.436373 3.509413 0.000000 36 H 7.768310 9.359238 8.087275 5.301962 5.188678 37 H 9.148134 9.514217 9.191479 5.773453 6.829423 38 H 11.056752 10.465502 10.980444 7.143300 8.951945 39 H 9.446259 8.324555 9.793597 5.017466 8.071791 40 H 7.105981 7.098495 7.729696 2.723033 5.608295 41 H 3.368773 4.893390 4.849412 3.167186 4.476708 42 H 3.388084 6.892958 5.063733 6.928185 6.006461 43 H 2.136554 7.015335 3.761919 6.552818 4.547227 44 H 2.960301 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700553 3.730985 2.411618 3.244074 46 H 4.338787 7.413632 6.377342 2.599428 3.061066 47 H 4.487574 8.574618 6.704550 3.878337 2.513375 48 H 3.170200 7.589858 5.745139 3.689991 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456500 0.000000 39 H 6.324670 4.958388 4.304134 0.000000 40 H 4.795802 4.300091 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244650 7.448319 5.499925 42 H 11.038928 12.289243 14.000288 11.671772 9.542823 43 H 9.615558 11.148972 13.137813 11.564771 9.231445 44 H 5.563134 6.821620 8.796152 8.043343 5.808973 45 H 4.830387 5.587913 7.306129 6.369206 4.284217 46 H 5.851981 6.835934 8.407986 6.369387 4.053443 47 H 5.453079 6.920829 8.816594 7.552862 5.192773 48 H 6.739346 8.086655 9.892516 8.071562 5.697269 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207603 4.699950 0.000000 45 H 4.469729 7.181296 6.132354 1.771868 0.000000 46 H 3.478382 6.493975 6.183935 4.677959 4.361587 47 H 4.837102 6.901370 6.074939 4.793386 4.918253 48 H 3.442179 5.181586 4.690901 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420619 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849296300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000002 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 1275 225. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 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 0.000000650 -0.000000401 0.000001471 2 9 -0.000001367 0.000000083 0.000001288 3 9 -0.000002770 0.000000770 -0.000000886 4 8 -0.000000454 0.000000154 -0.000000457 5 7 -0.000000429 0.000000272 -0.000000167 6 7 -0.000000022 0.000000193 -0.000000725 7 7 -0.000001191 0.000000251 -0.000000457 8 7 0.000000720 -0.000000233 0.000000373 9 7 0.000003582 -0.000000473 -0.000002062 10 6 -0.000000542 0.000000072 -0.000000737 11 6 -0.000001072 0.000000307 -0.000000037 12 6 -0.000000308 -0.000000004 0.000000365 13 6 -0.000000661 0.000000055 0.000000244 14 6 -0.000000431 0.000000021 0.000000732 15 6 -0.000000859 0.000000086 0.000000595 16 6 0.000000065 -0.000000096 0.000000727 17 6 0.000001424 -0.000000445 0.000001038 18 6 0.000001351 -0.000000459 0.000000534 19 6 0.000003416 -0.000000660 -0.000001345 20 6 0.000001802 -0.000000395 -0.000000155 21 6 0.000002355 -0.000000469 -0.000000210 22 6 0.000002646 -0.000000482 -0.000000367 23 6 0.000002698 -0.000000409 -0.000001231 24 6 0.000002037 -0.000000194 -0.000001550 25 6 0.000001379 -0.000000142 -0.000000723 26 6 -0.000001306 0.000000299 0.000000156 27 6 -0.000001749 0.000000468 -0.000000393 28 6 -0.000002360 0.000000547 -0.000000277 29 6 -0.000002672 0.000000571 0.000000158 30 6 -0.000002420 0.000000442 0.000000777 31 6 -0.000001771 0.000000263 0.000000814 32 1 -0.000000570 0.000000358 -0.000001395 33 1 -0.000001027 0.000000136 0.000000637 34 1 -0.000000041 0.000000108 -0.000000429 35 1 -0.000000671 -0.000000032 0.000001224 36 1 0.000001812 -0.000000623 0.000001349 37 1 0.000002616 -0.000000686 0.000000536 38 1 0.000003414 -0.000000735 -0.000000274 39 1 0.000001921 -0.000000173 -0.000001747 40 1 0.000001057 -0.000000115 -0.000000824 41 1 -0.000001519 0.000000475 -0.000000796 42 1 -0.000003256 0.000000716 0.000000159 43 1 -0.000002625 0.000000411 0.000001191 44 1 -0.000000356 -0.000000058 0.000000859 45 1 0.000000265 -0.000000120 0.000000239 46 1 -0.000000679 0.000000131 0.000000136 47 1 -0.000000717 0.000000008 0.000000998 48 1 -0.000001367 0.000000207 0.000000644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003582 RMS 0.000001158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000052 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 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 118 Trust test= 0.00D+00 RLast= 1.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 ITU= 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 Eigenvalues --- 0.00163 0.00218 0.00312 0.00583 0.00627 Eigenvalues --- 0.00716 0.00781 0.00960 0.01288 0.01516 Eigenvalues --- 0.01722 0.01840 0.01867 0.01945 0.01991 Eigenvalues --- 0.02048 0.02120 0.02130 0.02162 0.02171 Eigenvalues --- 0.02196 0.02207 0.02208 0.02215 0.02230 Eigenvalues --- 0.02240 0.02248 0.02264 0.02332 0.02416 Eigenvalues --- 0.02610 0.02887 0.03818 0.04356 0.04528 Eigenvalues --- 0.04980 0.05247 0.05314 0.05462 0.05590 Eigenvalues --- 0.05663 0.05807 0.06361 0.06750 0.06984 Eigenvalues --- 0.07786 0.08098 0.08583 0.09099 0.12263 Eigenvalues --- 0.12736 0.14868 0.14963 0.15401 0.15691 Eigenvalues --- 0.15887 0.15934 0.15993 0.16006 0.16008 Eigenvalues --- 0.16024 0.16056 0.16259 0.16393 0.18004 Eigenvalues --- 0.19104 0.19221 0.20090 0.20372 0.21385 Eigenvalues --- 0.22051 0.22153 0.22689 0.22986 0.23117 Eigenvalues --- 0.23567 0.23958 0.24716 0.24893 0.25015 Eigenvalues --- 0.25161 0.25301 0.25879 0.26533 0.26954 Eigenvalues --- 0.28668 0.28994 0.30316 0.30929 0.31184 Eigenvalues --- 0.32977 0.33361 0.33729 0.34367 0.34476 Eigenvalues --- 0.34549 0.34595 0.34802 0.35272 0.35363 Eigenvalues --- 0.35402 0.35500 0.35510 0.35530 0.35646 Eigenvalues --- 0.35918 0.35975 0.36049 0.36626 0.37028 Eigenvalues --- 0.38029 0.39136 0.39538 0.41660 0.42231 Eigenvalues --- 0.42529 0.43147 0.43986 0.45285 0.45675 Eigenvalues --- 0.45921 0.46655 0.47043 0.47179 0.48111 Eigenvalues --- 0.48879 0.49290 0.49417 0.49679 0.50377 Eigenvalues --- 0.51633 0.51761 0.53000 0.54487 0.57234 Eigenvalues --- 0.62229 0.62895 1.27409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.77322473D-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= 1.63200449D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000575 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50703 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76613 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 0.00000 0.00000 -0.00000 -0.00000 1.92616 A23 1.86419 -0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 -0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92561 0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 -0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 -0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 -0.00000 0.00000 -0.00000 -0.00000 2.10245 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A51 2.11139 0.00000 0.00000 0.00000 0.00000 2.11139 A52 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A53 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A54 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A55 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A56 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A57 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A59 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A60 2.09317 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A61 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A62 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A63 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A64 2.08014 -0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A67 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A68 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07471 -0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13866 0.00000 0.00000 -0.00000 -0.00000 2.13866 A75 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A77 2.12065 -0.00000 0.00000 -0.00000 -0.00000 2.12065 A78 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A79 2.12053 0.00000 0.00000 0.00000 0.00000 2.12053 A80 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A81 2.07748 0.00000 0.00000 -0.00000 -0.00000 2.07748 A82 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 A83 2.15122 -0.00000 0.00000 -0.00000 -0.00000 2.15122 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D3 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D4 -3.12078 0.00000 0.00000 0.00000 0.00000 -3.12077 D5 1.21597 0.00000 0.00000 0.00000 0.00000 1.21597 D6 -0.88240 -0.00000 0.00000 -0.00000 -0.00000 -0.88240 D7 -2.97685 -0.00000 0.00000 -0.00000 -0.00000 -2.97685 D8 0.01038 0.00000 0.00000 0.00000 0.00000 0.01038 D9 3.04117 0.00000 0.00000 -0.00000 -0.00000 3.04117 D10 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D11 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D12 -3.03408 -0.00000 0.00000 0.00000 0.00000 -3.03408 D13 0.12438 0.00000 0.00000 0.00000 0.00000 0.12438 D14 -1.35392 0.00000 0.00000 0.00000 0.00000 -1.35391 D15 2.79310 0.00000 0.00000 0.00000 0.00000 2.79310 D16 0.75410 -0.00000 0.00000 0.00000 0.00000 0.75410 D17 1.65459 0.00000 0.00000 0.00000 0.00000 1.65460 D18 -0.48158 0.00000 0.00000 0.00000 0.00000 -0.48158 D19 -2.52057 -0.00000 0.00000 0.00000 0.00000 -2.52057 D20 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D21 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D22 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D23 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D24 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D25 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D26 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D27 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D28 0.00824 -0.00000 0.00000 -0.00000 -0.00000 0.00824 D29 -3.14094 -0.00000 0.00000 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D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.387949D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119139 6.732518 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389830 9.349993 -0.061224 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092980 11.284485 4.951488 6 7 0 2.380359 11.051877 5.318092 7 7 0 2.220247 12.969416 4.100023 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539810 3.964046 12.103399 10 6 0 3.003848 12.093693 4.783389 11 6 0 1.024063 12.419382 4.223704 12 6 0 0.045829 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223251 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270194 7.079251 3.493596 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392682 8.099642 18 6 0 -0.862688 7.023908 7.818930 19 6 0 2.790178 4.486664 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238645 6.219874 10.101288 22 6 0 0.645795 5.601358 10.966849 23 6 0 1.875801 5.122803 10.486940 24 6 0 2.198796 5.276640 9.130309 25 6 0 1.304630 5.896006 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251477 1.988598 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760945 10.509899 2.234351 32 1 0 4.070345 12.227339 4.902231 33 1 0 0.090701 12.798655 3.829354 34 1 0 1.032282 7.882797 5.316704 35 1 0 -2.099169 8.953714 4.149172 36 1 0 -2.714831 7.264421 9.016372 37 1 0 -1.179099 6.595647 10.492202 38 1 0 0.396907 5.487937 12.016531 39 1 0 3.148571 4.907453 8.758163 40 1 0 1.552447 6.009479 7.223281 41 1 0 1.997060 8.581106 2.381976 42 1 0 0.521072 10.960453 -0.869283 43 1 0 -1.421842 11.678351 0.572184 44 1 0 -0.907443 10.855146 5.170800 45 1 0 0.181780 9.945581 6.231837 46 1 0 -0.407541 6.442085 3.701687 47 1 0 -2.179266 6.492770 3.644796 48 1 0 -1.228693 7.381411 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390530 3.511874 5.527329 3.005355 0.000000 6 N 6.195252 4.786570 5.642122 3.102067 1.358620 7 N 7.521480 4.639832 5.517695 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353237 9.107035 10.522625 10 C 7.371356 5.257156 5.601356 4.200872 2.081944 11 C 6.333110 3.419197 5.444913 4.108493 1.349967 12 C 3.972752 2.954429 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883449 1.409422 2.497733 14 C 2.847093 3.040427 5.862305 2.442615 3.834662 15 C 3.767844 3.929560 5.584692 2.916127 5.039250 16 C 1.743193 4.193254 7.170870 2.972288 4.316165 17 C 1.712778 6.225654 9.545143 5.027331 5.968514 18 C 2.547732 6.283743 8.836649 4.141416 5.495396 19 C 8.185857 11.530427 12.433126 8.066908 9.504888 20 C 3.980545 7.573195 9.575704 4.831142 6.284407 21 C 4.689027 8.672846 10.953683 6.185117 7.344654 22 C 6.064040 9.901533 11.777619 7.072149 8.287489 23 C 6.766773 10.173406 11.375286 6.857110 8.319877 24 C 6.303004 9.258990 10.055494 5.665710 7.401322 25 C 4.991266 7.934451 9.086664 4.519700 6.333493 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772226 3.622122 2.354021 4.941210 4.900572 30 C 6.839014 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287189 6.308310 5.978222 4.876678 3.123476 33 H 6.261985 2.781403 5.684704 4.652532 2.134586 34 H 4.176943 4.772645 5.737396 0.973540 3.421775 35 H 2.827727 2.316081 6.167300 3.358816 4.033116 36 H 2.444855 7.112509 10.621201 6.089027 6.869033 37 H 4.402770 8.686781 11.475995 6.703902 7.605725 38 H 6.756448 10.767656 12.835863 8.107758 9.165114 39 H 7.133431 9.701815 9.904213 5.828866 7.706021 40 H 4.942601 7.310854 8.057559 3.620669 5.761757 41 H 6.559473 4.515544 2.591270 2.246993 3.837709 42 H 8.803280 4.510668 2.595920 5.984756 5.857769 43 H 7.264571 2.562312 4.511242 5.760903 5.065350 44 H 3.722409 2.353769 6.364870 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261738 4.762673 5.517310 2.577103 5.221341 47 H 3.561550 4.510442 6.540255 3.914635 5.947736 48 H 4.657980 3.647270 4.821307 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880388 12.119899 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952670 0.000000 11 C 2.215242 1.322381 5.802420 11.828410 2.082996 12 C 2.447473 3.601515 3.330018 10.004802 3.473955 13 C 3.207064 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827249 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342599 6.713839 16 C 4.969038 6.487229 1.306935 8.894886 6.191882 17 C 6.459075 8.140166 2.311142 7.761824 7.728998 18 C 5.744221 7.660536 1.378913 6.863047 7.061680 19 C 8.941319 11.189123 6.481599 1.169066 10.067382 20 C 6.237573 8.344118 2.458080 5.399326 7.546452 21 C 7.286041 9.360430 3.740119 4.834659 8.561283 22 C 8.038988 10.194139 4.881402 3.513952 9.270707 23 C 7.881972 10.123274 5.089519 2.593180 9.077241 24 C 6.922378 9.191465 4.239566 3.515749 8.125025 25 C 6.039193 8.263502 2.856004 4.837378 7.312746 26 C 3.643245 4.128038 4.446671 11.409489 4.248030 27 C 3.952117 4.385779 5.226629 11.642113 4.357475 28 C 4.918925 4.777872 6.574988 12.974511 5.004458 29 C 5.552608 4.951065 7.235638 14.029523 5.518917 30 C 5.332184 4.711062 6.699509 13.846436 5.424419 31 C 4.435199 4.291557 5.366327 12.599318 4.814527 32 H 2.100168 2.148739 6.885948 10.973619 1.081388 33 H 3.241929 2.153459 6.144770 12.585963 3.145405 34 H 3.443890 5.363326 2.010191 8.228216 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025154 36 H 7.347316 9.004024 3.354551 7.716394 8.599029 37 H 7.700593 9.645747 4.088898 5.638207 8.961925 38 H 8.930879 11.043921 5.844187 3.493942 10.136592 39 H 7.083656 9.357099 4.875632 3.497669 8.213515 40 H 5.453527 7.657768 2.495828 5.652341 6.713963 41 H 3.856476 4.717919 4.988227 10.872138 4.372491 42 H 6.461340 5.622912 8.310417 15.045032 6.277031 43 H 6.113333 5.232333 7.451141 14.734226 6.123193 44 H 3.296974 3.924174 3.825356 10.739006 4.120956 45 H 2.625370 4.224163 2.732719 9.029416 3.830986 46 H 5.624529 7.047694 2.957847 9.607862 6.689419 47 H 6.661497 7.842823 3.453825 10.519042 7.715659 48 H 5.895607 6.772261 4.157421 11.301400 6.752252 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664742 4.344840 19 C 10.824865 8.918115 8.954650 8.915427 9.236507 20 C 7.604732 5.292657 5.291704 4.925257 5.461589 21 C 8.635643 6.386922 6.566385 6.147953 6.742716 22 C 9.596799 7.465779 7.634574 7.344875 7.855234 23 C 9.653686 7.627997 7.656016 7.542655 7.914028 24 C 8.744914 6.740539 6.597703 6.588671 6.859725 25 C 7.683111 5.526189 5.331796 5.225052 5.556327 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883234 3.605629 2.533141 3.606132 3.647279 28 C 4.445683 4.741535 3.805401 4.755037 4.661643 29 C 4.505432 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385210 3.843009 4.429215 4.714280 31 C 3.284798 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114054 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666403 2.635005 1.925440 2.499081 3.044800 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970108 5.605942 5.843113 4.944191 5.711595 37 H 8.835377 6.575814 6.874484 6.320231 7.015886 38 H 10.448273 8.352276 8.609773 8.280079 8.829039 39 H 9.027953 7.177385 6.926029 7.062037 7.208180 40 H 7.096725 4.991547 4.581050 4.591884 4.798153 41 H 4.367041 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136785 5.430822 6.169834 6.107952 43 H 4.457036 5.054903 4.690578 5.111397 5.450629 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269872 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852336 6.212165 5.755862 10.343488 6.781644 27 C 4.873576 7.236565 6.587199 10.638897 7.431943 28 C 6.124172 8.520644 7.937114 11.989095 8.813136 29 C 6.565298 8.951098 8.559978 13.004778 9.582454 30 C 5.851571 8.152259 7.944985 12.773383 9.095205 31 C 4.507566 6.787435 6.584072 11.507730 7.753432 32 H 7.057045 8.507904 7.740648 10.170747 8.059787 33 H 5.518749 7.246701 7.083316 11.545650 8.085259 34 H 2.499447 4.261478 3.254187 7.163655 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178500 5.896209 4.631602 2.673853 3.409480 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912353 7.000301 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693152 8.630864 13.643548 9.852467 44 H 3.087393 4.704213 4.657572 9.628756 5.810784 45 H 2.635486 3.934286 3.485104 7.940281 4.364392 46 H 2.767035 4.827865 4.182984 8.539175 5.062356 47 H 2.709160 4.544883 4.408954 9.405557 5.572300 48 H 3.437284 5.731460 5.399259 10.211812 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729250 27 C 8.786543 9.710288 9.469291 8.228960 7.124393 28 C 10.167528 11.096464 10.839081 9.581545 8.497249 29 C 10.895242 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975847 10.115791 10.201886 9.148842 7.875294 32 H 9.038099 9.613052 9.299432 8.348146 7.687473 33 H 9.095382 10.151504 10.316430 9.440597 8.298580 34 H 5.222338 6.105610 5.921185 4.764073 3.572306 35 H 6.809046 8.077985 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376251 9.187212 8.812775 7.516661 6.511047 42 H 11.975128 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284167 10.008605 44 H 6.800203 7.975527 8.298647 7.513066 6.253812 45 H 5.387978 6.442664 6.650924 5.853930 4.671864 46 H 6.405684 7.389108 7.279685 6.133611 4.911914 47 H 6.747353 7.898611 8.070645 7.123008 5.823590 48 H 7.807941 8.906280 8.912274 7.802879 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137270 5.033449 5.599906 6.218223 6.294826 33 H 3.331189 4.159324 4.558571 4.299042 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385500 9.232230 10.594552 11.206643 10.528680 38 H 10.114413 10.744325 12.131001 12.924276 12.415009 39 H 8.172408 8.265987 9.571936 10.681425 10.616889 40 H 5.888070 6.165051 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662859 6.124074 5.460021 46 H 3.367960 3.681516 4.792440 5.532290 5.331660 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673780 3.133152 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780013 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429247 5.317580 5.221536 0.000000 35 H 2.806973 7.024715 4.436371 3.509413 0.000000 36 H 7.768308 9.359237 8.087268 5.301960 5.188678 37 H 9.148132 9.514221 9.191476 5.773451 6.829424 38 H 11.056752 10.465512 10.980447 7.143300 8.951946 39 H 9.446261 8.324579 9.793610 5.017469 8.071790 40 H 7.105983 7.098511 7.729705 2.723037 5.608294 41 H 3.368773 4.893384 4.849415 3.167185 4.476708 42 H 3.388084 6.892947 5.063734 6.928185 6.006460 43 H 2.136554 7.015327 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338788 7.413631 6.377344 2.599427 3.061066 47 H 4.487573 8.574617 6.704550 3.878336 2.513375 48 H 3.170200 7.589855 5.745140 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933409 10.244649 7.448320 5.499926 42 H 11.038927 12.289242 14.000288 11.671773 9.542824 43 H 9.615555 11.148971 13.137814 11.564774 9.231446 44 H 5.563127 6.821616 8.796152 8.043350 5.808978 45 H 4.830384 5.587912 7.306131 6.369215 4.284225 46 H 5.851982 6.835932 8.407982 6.369378 4.053434 47 H 5.453082 6.920830 8.816592 7.552854 5.192765 48 H 6.739348 8.086655 9.892513 8.071554 5.697262 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493978 6.183937 4.677959 4.361587 47 H 4.837102 6.901371 6.074939 4.793385 4.918254 48 H 3.442179 5.181587 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850745081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000004 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2906. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1104 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3077 1639. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000713 -0.000000378 0.000001493 2 9 -0.000001395 0.000000133 0.000001306 3 9 -0.000002752 0.000000778 -0.000000900 4 8 -0.000000465 0.000000197 -0.000000423 5 7 -0.000000586 0.000000222 -0.000000125 6 7 -0.000000101 0.000000173 -0.000000655 7 7 -0.000001146 0.000000340 -0.000000462 8 7 0.000000588 -0.000000208 0.000000300 9 7 0.000003631 -0.000000543 -0.000001973 10 6 -0.000000650 0.000000182 -0.000000869 11 6 -0.000000703 0.000000237 0.000000133 12 6 -0.000000355 -0.000000106 0.000000334 13 6 -0.000000598 0.000000110 0.000000164 14 6 -0.000000564 -0.000000055 0.000000776 15 6 -0.000000818 0.000000088 0.000000640 16 6 0.000000136 -0.000000109 0.000000700 17 6 0.000001394 -0.000000524 0.000001054 18 6 0.000001320 -0.000000391 0.000000567 19 6 0.000003237 -0.000000474 -0.000001600 20 6 0.000001789 -0.000000391 -0.000000100 21 6 0.000002442 -0.000000509 -0.000000174 22 6 0.000002653 -0.000000484 -0.000000388 23 6 0.000002709 -0.000000431 -0.000001138 24 6 0.000002043 -0.000000209 -0.000001532 25 6 0.000001428 -0.000000203 -0.000000676 26 6 -0.000001307 0.000000234 0.000000145 27 6 -0.000001753 0.000000473 -0.000000377 28 6 -0.000002410 0.000000581 -0.000000313 29 6 -0.000002685 0.000000558 0.000000165 30 6 -0.000002399 0.000000439 0.000000717 31 6 -0.000001711 0.000000266 0.000000794 32 1 -0.000000549 0.000000362 -0.000001422 33 1 -0.000001116 0.000000131 0.000000579 34 1 -0.000000005 0.000000043 -0.000000387 35 1 -0.000000662 -0.000000052 0.000001231 36 1 0.000001825 -0.000000624 0.000001324 37 1 0.000002613 -0.000000690 0.000000548 38 1 0.000003431 -0.000000736 -0.000000315 39 1 0.000001917 -0.000000165 -0.000001724 40 1 0.000001069 -0.000000115 -0.000000826 41 1 -0.000001510 0.000000490 -0.000000814 42 1 -0.000003260 0.000000715 0.000000180 43 1 -0.000002620 0.000000412 0.000001188 44 1 -0.000000290 -0.000000059 0.000000849 45 1 0.000000277 -0.000000077 0.000000262 46 1 -0.000000705 0.000000147 0.000000127 47 1 -0.000000722 0.000000007 0.000000992 48 1 -0.000001378 0.000000214 0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003631 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000035 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 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 119 DE= 7.73D-12 DEPred=-1.39D-12 R=-5.57D+00 Trust test=-5.57D+00 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 ITU= 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 Eigenvalues --- 0.00163 0.00218 0.00311 0.00586 0.00628 Eigenvalues --- 0.00712 0.00781 0.00962 0.01294 0.01512 Eigenvalues --- 0.01724 0.01841 0.01868 0.01943 0.01992 Eigenvalues --- 0.02048 0.02120 0.02130 0.02162 0.02171 Eigenvalues --- 0.02196 0.02207 0.02208 0.02215 0.02230 Eigenvalues --- 0.02240 0.02248 0.02265 0.02334 0.02416 Eigenvalues --- 0.02614 0.02888 0.03816 0.04356 0.04521 Eigenvalues --- 0.04978 0.05245 0.05310 0.05459 0.05590 Eigenvalues --- 0.05664 0.05808 0.06348 0.06758 0.06969 Eigenvalues --- 0.07792 0.08087 0.08593 0.09110 0.12268 Eigenvalues --- 0.12733 0.14865 0.14958 0.15397 0.15692 Eigenvalues --- 0.15887 0.15933 0.15997 0.16006 0.16009 Eigenvalues --- 0.16024 0.16056 0.16260 0.16392 0.18028 Eigenvalues --- 0.19105 0.19228 0.20083 0.20361 0.21379 Eigenvalues --- 0.22061 0.22158 0.22676 0.22975 0.23120 Eigenvalues --- 0.23571 0.23963 0.24714 0.24888 0.25014 Eigenvalues --- 0.25158 0.25310 0.25880 0.26525 0.26946 Eigenvalues --- 0.28657 0.28947 0.30307 0.30924 0.31180 Eigenvalues --- 0.32962 0.33372 0.33737 0.34364 0.34474 Eigenvalues --- 0.34553 0.34596 0.34794 0.35272 0.35369 Eigenvalues --- 0.35401 0.35499 0.35510 0.35530 0.35650 Eigenvalues --- 0.35893 0.35971 0.36049 0.36624 0.37032 Eigenvalues --- 0.38058 0.39156 0.39467 0.41595 0.42233 Eigenvalues --- 0.42557 0.43174 0.44028 0.45289 0.45656 Eigenvalues --- 0.45901 0.46654 0.47043 0.47177 0.48093 Eigenvalues --- 0.48870 0.49325 0.49426 0.49550 0.50374 Eigenvalues --- 0.51639 0.51728 0.52999 0.54457 0.57213 Eigenvalues --- 0.62192 0.62884 1.27436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-8.99447149D-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= 1.63100850D-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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 -0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 -0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 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1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 -0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.752310D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119138 6.732516 2 9 0 -1.803773 10.940494 2.996054 3 9 0 2.389827 9.349993 -0.061227 4 8 0 1.184743 8.320881 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051875 5.318092 7 7 0 2.220247 12.969416 4.100026 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539809 3.964051 12.103403 10 6 0 3.003849 12.093692 4.783390 11 6 0 1.024063 12.419381 4.223707 12 6 0 0.045831 10.324105 5.215891 13 6 0 0.056654 9.131726 4.223250 14 6 0 -1.257234 8.303653 4.407636 15 6 0 -1.270194 7.079251 3.493594 16 6 0 -1.411892 7.883537 5.839436 17 6 0 -2.157584 7.392681 8.099640 18 6 0 -0.862688 7.023907 7.818929 19 6 0 2.790179 4.486668 11.374266 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238646 6.219874 10.101287 22 6 0 0.645794 5.601360 10.966850 23 6 0 1.875801 5.122806 10.486942 24 6 0 2.198797 5.276643 9.130310 25 6 0 1.304631 5.896007 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243579 9.251477 1.988596 28 6 0 1.342939 9.736414 0.693249 29 6 0 0.407535 10.602377 0.147272 30 6 0 -0.664470 10.996175 0.941097 31 6 0 -0.760945 10.509901 2.234352 32 1 0 4.070346 12.227338 4.902230 33 1 0 0.090702 12.798654 3.829359 34 1 0 1.032283 7.882794 5.316702 35 1 0 -2.099169 8.953713 4.149172 36 1 0 -2.714831 7.264420 9.016370 37 1 0 -1.179101 6.595646 10.492200 38 1 0 0.396906 5.487939 12.016531 39 1 0 3.148572 4.907456 8.758165 40 1 0 1.552448 6.009480 7.223282 41 1 0 1.997058 8.581105 2.381972 42 1 0 0.521069 10.960456 -0.869284 43 1 0 -1.421842 11.678355 0.572187 44 1 0 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6.225653 9.545144 5.027332 5.968514 18 C 2.547732 6.283742 8.836650 4.141417 5.495395 19 C 8.185857 11.530425 12.433130 8.066909 9.504885 20 C 3.980545 7.573194 9.575707 4.831143 6.284405 21 C 4.689026 8.672844 10.953685 6.185118 7.344652 22 C 6.064040 9.901531 11.777622 7.072150 8.287486 23 C 6.766773 10.173405 11.375289 6.857111 8.319874 24 C 6.303004 9.258989 10.055497 5.665711 7.401318 25 C 4.991266 7.934450 9.086667 4.519701 6.333491 26 C 5.212536 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550393 4.080994 1.347045 4.027777 4.537797 29 C 7.772225 3.622122 2.354021 4.941210 4.900573 30 C 6.839013 2.350311 3.611551 4.792171 4.388053 31 C 5.521167 1.361283 4.067239 3.678920 3.379328 32 H 8.287190 6.308308 5.978225 4.876679 3.123476 33 H 6.261982 2.781400 5.684707 4.652533 2.134586 34 H 4.176944 4.772646 5.737397 0.973540 3.421776 35 H 2.827726 2.316082 6.167299 3.358816 4.033116 36 H 2.444855 7.112507 10.621202 6.089029 6.869033 37 H 4.402769 8.686779 11.475997 6.703904 7.605724 38 H 6.756448 10.767653 12.835866 8.107759 9.165111 39 H 7.133432 9.701814 9.904217 5.828867 7.706018 40 H 4.942601 7.310854 8.057562 3.620669 5.761754 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803279 4.510668 2.595920 5.984756 5.857771 43 H 7.264570 2.562312 4.511242 5.760904 5.065350 44 H 3.722407 2.353768 6.364871 3.362122 2.057698 45 H 3.608893 3.924612 6.695733 2.604273 2.064520 46 H 4.261738 4.762675 5.517311 2.577103 5.221342 47 H 3.561550 4.510444 6.540254 3.914635 5.947737 48 H 4.657980 3.647273 4.821306 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856034 6.720894 0.000000 9 N 9.880386 12.119896 7.633396 0.000000 10 C 1.326660 1.359378 6.163305 10.952667 0.000000 11 C 2.215242 1.322381 5.802420 11.828407 2.082995 12 C 2.447473 3.601515 3.330017 10.004799 3.473956 13 C 3.207065 4.407288 2.986696 10.046594 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695357 6.873499 3.149658 10.342602 6.713840 16 C 4.969039 6.487229 1.306935 8.894886 6.191883 17 C 6.459075 8.140165 2.311142 7.761824 7.728998 18 C 5.744221 7.660536 1.378913 6.863048 7.061681 19 C 8.941317 11.189120 6.481599 1.169066 10.067380 20 C 6.237573 8.344116 2.458080 5.399326 7.546451 21 C 7.286041 9.360428 3.740119 4.834659 8.561282 22 C 8.038987 10.194137 4.881402 3.513952 9.270706 23 C 7.881970 10.123271 5.089519 2.593180 9.077238 24 C 6.922375 9.191462 4.239566 3.515749 8.125023 25 C 6.039191 8.263500 2.856004 4.837379 7.312745 26 C 3.643246 4.128040 4.446671 11.409490 4.248030 27 C 3.952119 4.385782 5.226630 11.642116 4.357478 28 C 4.918927 4.777875 6.574989 12.974514 5.004461 29 C 5.552609 4.951067 7.235639 14.029525 5.518918 30 C 5.332184 4.711062 6.699509 13.846437 5.424419 31 C 4.435199 4.291556 5.366327 12.599318 4.814526 32 H 2.100168 2.148739 6.885950 10.973617 1.081388 33 H 3.241929 2.153459 6.144768 12.585959 3.145405 34 H 3.443892 5.363327 2.010192 8.228217 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347317 9.004023 3.354551 7.716394 8.599029 37 H 7.700594 9.645745 4.088898 5.638207 8.961925 38 H 8.930878 11.043918 5.844187 3.493941 10.136591 39 H 7.083653 9.357096 4.875632 3.497670 8.213512 40 H 5.453525 7.657767 2.495828 5.652341 6.713962 41 H 3.856478 4.717923 4.988229 10.872142 4.372495 42 H 6.461342 5.622914 8.310418 15.045035 6.277033 43 H 6.113333 5.232333 7.451141 14.734226 6.123192 44 H 3.296974 3.924174 3.825354 10.739002 4.120956 45 H 2.625370 4.224163 2.732718 9.029412 3.830986 46 H 5.624530 7.047695 2.957848 9.607866 6.689421 47 H 6.661498 7.842824 3.453825 10.519045 7.715660 48 H 5.895607 6.772262 4.157422 11.301403 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100244 4.665222 4.790984 3.907863 4.701208 18 C 6.752525 4.300293 4.268137 3.664742 4.344841 19 C 10.824861 8.918111 8.954650 8.915428 9.236509 20 C 7.604730 5.292655 5.291704 4.925257 5.461590 21 C 8.635640 6.386920 6.566385 6.147952 6.742717 22 C 9.596796 7.465776 7.634573 7.344875 7.855235 23 C 9.653682 7.627993 7.656015 7.542655 7.914030 24 C 8.744911 6.740535 6.597703 6.588671 6.859727 25 C 7.683108 5.526186 5.331795 5.225053 5.556329 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883236 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741535 3.805401 4.755037 4.661643 29 C 4.505434 5.089123 4.347359 5.119208 5.140532 30 C 3.956285 4.385211 3.843009 4.429215 4.714281 31 C 3.284798 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044800 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970106 5.605941 5.843113 4.944191 5.711595 37 H 8.835374 6.575812 6.874484 6.320230 7.015886 38 H 10.448270 8.352273 8.609773 8.280079 8.829040 39 H 9.027950 7.177381 6.926029 7.062038 7.208183 40 H 7.096723 4.991544 4.581050 4.591885 4.798155 41 H 4.367044 3.856999 2.731054 3.843269 3.763802 42 H 5.321656 6.136786 5.430822 6.169834 6.107952 43 H 4.457036 5.054903 4.690579 5.111397 5.450631 44 H 2.659800 1.092136 2.190320 2.686053 4.147528 45 H 3.295714 1.092663 2.170815 2.845065 4.221616 46 H 6.168475 4.191474 2.778791 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170568 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424115 2.806148 24 C 5.537402 4.951560 3.761029 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343489 6.781645 27 C 4.873577 7.236566 6.587200 10.638899 7.431945 28 C 6.124172 8.520644 7.937115 11.989097 8.813138 29 C 6.565298 8.951098 8.559979 13.004779 9.582455 30 C 5.851571 8.152258 7.944985 12.773383 9.095205 31 C 4.507566 6.787435 6.584072 11.507730 7.753432 32 H 7.057046 8.507905 7.740649 10.170745 8.059788 33 H 5.518747 7.246699 7.083313 11.545645 8.085256 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833329 2.705002 2.725785 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672603 3.409497 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905263 7.166947 6.337469 9.912356 7.000304 42 H 7.629593 10.017275 9.638269 14.034361 10.657042 43 H 6.491891 8.693151 8.630863 13.643548 9.852467 44 H 3.087392 4.704211 4.657570 9.628751 5.810780 45 H 2.635486 3.934286 3.485102 7.940277 4.364389 46 H 2.767035 4.827865 4.182985 8.539178 5.062357 47 H 2.709160 4.544883 4.408955 9.405560 5.572301 48 H 3.437284 5.731460 5.399260 10.211814 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426961 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126252 9.080036 7.953351 6.729251 27 C 8.786544 9.710290 9.469293 8.228962 7.124395 28 C 10.167529 11.096466 10.839084 9.581547 8.497251 29 C 10.895243 11.921837 11.793654 10.595614 9.433061 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975846 10.115790 10.201885 9.148841 7.875294 32 H 9.038099 9.613051 9.299430 8.348145 7.687472 33 H 9.095379 10.151500 10.316426 9.440593 8.298577 34 H 5.222339 6.105611 5.921186 4.764073 3.572306 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898209 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873355 3.397384 2.142795 1.084555 41 H 8.376253 9.187215 8.812779 7.516664 6.511050 42 H 11.975129 12.993441 12.840456 11.623785 10.480673 43 H 11.045303 12.216955 12.334992 11.284166 10.008605 44 H 6.800199 7.975523 8.298643 7.513061 6.253808 45 H 5.387975 6.442661 6.650920 5.853925 4.671860 46 H 6.405685 7.389110 7.279688 6.133614 4.911917 47 H 6.747354 7.898612 8.070648 7.123011 5.823592 48 H 7.807942 8.906282 8.912276 7.802881 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386708 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385020 32 H 5.137271 5.033451 5.599908 6.218224 6.294825 33 H 3.331190 4.159327 4.558573 4.299044 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256384 8.307046 9.583872 9.977577 9.129076 37 H 8.385500 9.232231 10.594553 11.206643 10.528679 38 H 10.114414 10.744327 12.131003 12.924276 12.415009 39 H 8.172409 8.265989 9.571939 10.681428 10.616890 40 H 5.888071 6.165053 7.521653 8.513252 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367961 3.681516 4.792440 5.532291 5.331661 47 H 4.013161 4.697800 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901838 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317582 5.221536 0.000000 35 H 2.806973 7.024716 4.436370 3.509413 0.000000 36 H 7.768307 9.359238 8.087265 5.301962 5.188678 37 H 9.148131 9.514222 9.191473 5.773452 6.829423 38 H 11.056752 10.465512 10.980443 7.143301 8.951946 39 H 9.446261 8.324577 9.793606 5.017468 8.071791 40 H 7.105984 7.098511 7.729703 2.723036 5.608295 41 H 3.368773 4.893388 4.849417 3.167186 4.476707 42 H 3.388084 6.892948 5.063737 6.928186 6.006459 43 H 2.136554 7.015326 3.761918 6.552819 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244076 46 H 4.338790 7.413633 6.377345 2.599426 3.061066 47 H 4.487574 8.574618 6.704550 3.878336 2.513375 48 H 3.170202 7.589855 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244652 7.448323 5.499929 42 H 11.038926 12.289242 14.000289 11.671776 9.542826 43 H 9.615554 11.148969 13.137812 11.564774 9.231447 44 H 5.563125 6.821613 8.796148 8.043346 5.808975 45 H 4.830384 5.587910 7.306128 6.369210 4.284221 46 H 5.851982 6.835933 8.407984 6.369381 4.053437 47 H 5.453082 6.920830 8.816594 7.552857 5.192768 48 H 6.739348 8.086655 9.892514 8.071557 5.697264 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469729 7.181296 6.132355 1.771868 0.000000 46 H 3.478384 6.493979 6.183938 4.677958 4.361586 47 H 4.837101 6.901371 6.074940 4.793385 4.918254 48 H 3.442177 5.181587 4.690905 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849784273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3122. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2200 1202. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3055 764. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000655 -0.000000418 0.000001516 2 9 -0.000001354 0.000000077 0.000001283 3 9 -0.000002741 0.000000758 -0.000000903 4 8 -0.000000482 0.000000172 -0.000000454 5 7 -0.000000482 0.000000093 -0.000000065 6 7 -0.000000264 0.000000200 -0.000000764 7 7 -0.000001012 0.000000315 -0.000000455 8 7 0.000000667 -0.000000143 0.000000189 9 7 0.000003583 -0.000000471 -0.000002056 10 6 -0.000000562 0.000000228 -0.000000846 11 6 -0.000000934 0.000000165 0.000000078 12 6 -0.000000232 0.000000029 0.000000346 13 6 -0.000000667 0.000000116 0.000000244 14 6 -0.000000441 0.000000017 0.000000745 15 6 -0.000000863 0.000000090 0.000000602 16 6 0.000000210 -0.000000186 0.000000804 17 6 0.000001328 -0.000000430 0.000001087 18 6 0.000001208 -0.000000360 0.000000384 19 6 0.000002954 -0.000000337 -0.000001804 20 6 0.000001763 -0.000000386 -0.000000130 21 6 0.000002450 -0.000000590 0.000000119 22 6 0.000003055 -0.000000647 -0.000000523 23 6 0.000002771 -0.000000481 -0.000001054 24 6 0.000001995 -0.000000281 -0.000001069 25 6 0.000001638 -0.000000260 -0.000000747 26 6 -0.000001379 0.000000309 0.000000215 27 6 -0.000001749 0.000000444 -0.000000344 28 6 -0.000002375 0.000000602 -0.000000375 29 6 -0.000002742 0.000000600 0.000000201 30 6 -0.000002374 0.000000412 0.000000774 31 6 -0.000001745 0.000000269 0.000000758 32 1 -0.000000557 0.000000360 -0.000001395 33 1 -0.000001111 0.000000169 0.000000597 34 1 -0.000000027 0.000000091 -0.000000427 35 1 -0.000000669 -0.000000036 0.000001228 36 1 0.000001813 -0.000000625 0.000001350 37 1 0.000002567 -0.000000654 0.000000523 38 1 0.000003415 -0.000000703 -0.000000412 39 1 0.000001830 -0.000000128 -0.000001752 40 1 0.000001044 -0.000000093 -0.000000894 41 1 -0.000001487 0.000000451 -0.000000779 42 1 -0.000003252 0.000000707 0.000000173 43 1 -0.000002604 0.000000391 0.000001201 44 1 -0.000000336 -0.000000061 0.000000859 45 1 0.000000259 -0.000000107 0.000000206 46 1 -0.000000679 0.000000131 0.000000134 47 1 -0.000000717 0.000000001 0.000000992 48 1 -0.000001369 0.000000204 0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003583 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000030 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 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 120 Trust test= 0.00D+00 RLast= 5.97D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 Eigenvalues --- 0.00163 0.00218 0.00312 0.00585 0.00625 Eigenvalues --- 0.00712 0.00786 0.00960 0.01292 0.01510 Eigenvalues --- 0.01734 0.01841 0.01868 0.01942 0.01991 Eigenvalues --- 0.02048 0.02120 0.02130 0.02162 0.02171 Eigenvalues --- 0.02196 0.02207 0.02208 0.02214 0.02230 Eigenvalues --- 0.02240 0.02248 0.02265 0.02333 0.02417 Eigenvalues --- 0.02613 0.02898 0.03812 0.04362 0.04521 Eigenvalues --- 0.04977 0.05243 0.05309 0.05455 0.05591 Eigenvalues --- 0.05667 0.05812 0.06365 0.06759 0.06974 Eigenvalues --- 0.07787 0.08092 0.08593 0.09085 0.12267 Eigenvalues --- 0.12732 0.14855 0.14963 0.15394 0.15691 Eigenvalues --- 0.15889 0.15933 0.15999 0.16002 0.16010 Eigenvalues --- 0.16024 0.16053 0.16263 0.16388 0.18043 Eigenvalues --- 0.19141 0.19207 0.20092 0.20364 0.21383 Eigenvalues --- 0.22067 0.22160 0.22688 0.22960 0.23116 Eigenvalues --- 0.23564 0.23958 0.24724 0.24892 0.25016 Eigenvalues --- 0.25157 0.25330 0.25869 0.26499 0.26961 Eigenvalues --- 0.28662 0.28951 0.30315 0.30943 0.31158 Eigenvalues --- 0.32951 0.33364 0.33758 0.34355 0.34473 Eigenvalues --- 0.34557 0.34594 0.34796 0.35269 0.35377 Eigenvalues --- 0.35401 0.35494 0.35512 0.35532 0.35659 Eigenvalues --- 0.35831 0.35971 0.36047 0.36634 0.37006 Eigenvalues --- 0.38081 0.39100 0.39593 0.41638 0.42227 Eigenvalues --- 0.42527 0.43157 0.44058 0.45294 0.45668 Eigenvalues --- 0.45928 0.46653 0.47039 0.47177 0.48102 Eigenvalues --- 0.48895 0.49312 0.49444 0.49477 0.50372 Eigenvalues --- 0.51629 0.51722 0.52992 0.54453 0.57213 Eigenvalues --- 0.62147 0.62883 1.27432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-6.54005600D-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= 1.63059808D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000285 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 3.29416 -0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 -0.00000 0.00000 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0.00000 -3.12288 D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.293287D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119140 6.732518 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389830 9.349993 -0.061224 4 8 0 1.184743 8.320883 4.460774 5 7 0 1.092980 11.284486 4.951488 6 7 0 2.380359 11.051878 5.318091 7 7 0 2.220245 12.969417 4.100023 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539809 3.964044 12.103399 10 6 0 3.003847 12.093695 4.783388 11 6 0 1.024061 12.419383 4.223704 12 6 0 0.045829 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223251 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270193 7.079251 3.493596 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392683 8.099642 18 6 0 -0.862687 7.023908 7.818930 19 6 0 2.790178 4.486662 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645795 5.601359 10.966849 23 6 0 1.875801 5.122803 10.486940 24 6 0 2.198796 5.276639 9.130308 25 6 0 1.304630 5.896005 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251477 1.988599 28 6 0 1.342942 9.736414 0.693251 29 6 0 0.407538 10.602375 0.147272 30 6 0 -0.664469 10.996173 0.941095 31 6 0 -0.760945 10.509899 2.234351 32 1 0 4.070344 12.227341 4.902229 33 1 0 0.090700 12.798655 3.829355 34 1 0 1.032282 7.882797 5.316704 35 1 0 -2.099169 8.953713 4.149172 36 1 0 -2.714830 7.264422 9.016372 37 1 0 -1.179098 6.595649 10.492202 38 1 0 0.396908 5.487939 12.016531 39 1 0 3.148570 4.907450 8.758163 40 1 0 1.552446 6.009477 7.223281 41 1 0 1.997060 8.581106 2.381976 42 1 0 0.521072 10.960453 -0.869283 43 1 0 -1.421842 11.678351 0.572184 44 1 0 -0.907443 10.855146 5.170800 45 1 0 0.181781 9.945581 6.231837 46 1 0 -0.407541 6.442085 3.701687 47 1 0 -2.179265 6.492770 3.644796 48 1 0 -1.228693 7.381410 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806422 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390529 3.511873 5.527329 3.005355 0.000000 6 N 6.195252 4.786569 5.642121 3.102067 1.358620 7 N 7.521479 4.639831 5.517695 4.776115 2.198799 8 N 2.566950 5.242648 7.467059 2.832993 4.553549 9 N 9.351854 12.655769 13.353237 9.107036 10.522626 10 C 7.371355 5.257155 5.601355 4.200872 2.081944 11 C 6.333109 3.419196 5.444913 4.108494 1.349967 12 C 3.972751 2.954429 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883449 1.409422 2.497733 14 C 2.847093 3.040427 5.862305 2.442615 3.834663 15 C 3.767845 3.929560 5.584692 2.916127 5.039250 16 C 1.743192 4.193254 7.170870 2.972288 4.316165 17 C 1.712778 6.225654 9.545143 5.027331 5.968513 18 C 2.547732 6.283743 8.836649 4.141416 5.495396 19 C 8.185856 11.530427 12.433126 8.066908 9.504889 20 C 3.980545 7.573195 9.575705 4.831142 6.284408 21 C 4.689027 8.672846 10.953683 6.185117 7.344654 22 C 6.064040 9.901533 11.777619 7.072149 8.287489 23 C 6.766773 10.173407 11.375286 6.857110 8.319878 24 C 6.303004 9.258991 10.055495 5.665711 7.401324 25 C 4.991266 7.934452 9.086664 4.519701 6.333495 26 C 5.212536 2.375383 3.627741 2.352383 2.869704 27 C 6.393412 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772226 3.622122 2.354021 4.941210 4.900572 30 C 6.839013 2.350311 3.611551 4.792170 4.388052 31 C 5.521167 1.361283 4.067239 3.678920 3.379328 32 H 8.287189 6.308309 5.978221 4.876678 3.123476 33 H 6.261983 2.781402 5.684705 4.652533 2.134586 34 H 4.176942 4.772645 5.737396 0.973540 3.421776 35 H 2.827727 2.316081 6.167300 3.358816 4.033116 36 H 2.444855 7.112508 10.621201 6.089027 6.869032 37 H 4.402770 8.686781 11.475995 6.703902 7.605724 38 H 6.756448 10.767655 12.835863 8.107757 9.165114 39 H 7.133431 9.701816 9.904214 5.828867 7.706024 40 H 4.942601 7.310855 8.057560 3.620670 5.761759 41 H 6.559472 4.515543 2.591270 2.246993 3.837710 42 H 8.803280 4.510668 2.595920 5.984756 5.857769 43 H 7.264571 2.562312 4.511242 5.760903 5.065349 44 H 3.722407 2.353769 6.364870 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604273 2.064520 46 H 4.261739 4.762673 5.517310 2.577103 5.221341 47 H 3.561551 4.510443 6.540255 3.914635 5.947736 48 H 4.657980 3.647270 4.821307 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856034 6.720895 0.000000 9 N 9.880390 12.119902 7.633396 0.000000 10 C 1.326660 1.359378 6.163305 10.952672 0.000000 11 C 2.215242 1.322381 5.802421 11.828412 2.082996 12 C 2.447473 3.601515 3.330018 10.004803 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827249 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342599 6.713839 16 C 4.969038 6.487229 1.306935 8.894886 6.191882 17 C 6.459074 8.140165 2.311142 7.761823 7.728998 18 C 5.744222 7.660536 1.378913 6.863047 7.061681 19 C 8.941321 11.189125 6.481599 1.169066 10.067385 20 C 6.237574 8.344118 2.458080 5.399325 7.546453 21 C 7.286042 9.360430 3.740119 4.834659 8.561283 22 C 8.038989 10.194140 4.881402 3.513952 9.270708 23 C 7.881974 10.123276 5.089519 2.593180 9.077243 24 C 6.922381 9.191467 4.239566 3.515749 8.125028 25 C 6.039195 8.263504 2.856004 4.837378 7.312749 26 C 3.643245 4.128038 4.446671 11.409489 4.248029 27 C 3.952117 4.385779 5.226629 11.642113 4.357475 28 C 4.918925 4.777872 6.574988 12.974511 5.004458 29 C 5.552607 4.951064 7.235638 14.029524 5.518916 30 C 5.332183 4.711061 6.699509 13.846437 5.424418 31 C 4.435198 4.291556 5.366327 12.599318 4.814526 32 H 2.100168 2.148739 6.885950 10.973622 1.081388 33 H 3.241929 2.153459 6.144770 12.585964 3.145405 34 H 3.443891 5.363326 2.010191 8.228216 4.680080 35 H 5.082798 5.897934 3.324712 10.952835 6.025154 36 H 7.347316 9.004023 3.354551 7.716394 8.599029 37 H 7.700593 9.645746 4.088898 5.638207 8.961925 38 H 8.930879 11.043921 5.844187 3.493941 10.136592 39 H 7.083660 9.357103 4.875632 3.497669 8.213519 40 H 5.453531 7.657772 2.495828 5.652341 6.713967 41 H 3.856475 4.717920 4.988227 10.872139 4.372491 42 H 6.461340 5.622911 8.310417 15.045032 6.277030 43 H 6.113332 5.232332 7.451141 14.734226 6.123191 44 H 3.296974 3.924174 3.825356 10.739006 4.120956 45 H 2.625370 4.224163 2.732720 9.029417 3.830986 46 H 5.624529 7.047694 2.957847 9.607862 6.689419 47 H 6.661498 7.842823 3.453824 10.519041 7.715659 48 H 5.895607 6.772261 4.157421 11.301400 6.752252 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910350 2.515285 1.500156 2.483934 17 C 7.100244 4.665222 4.790984 3.907863 4.701209 18 C 6.752527 4.300294 4.268137 3.664742 4.344841 19 C 10.824866 8.918115 8.954650 8.915427 9.236506 20 C 7.604732 5.292657 5.291704 4.925257 5.461589 21 C 8.635643 6.386921 6.566385 6.147953 6.742716 22 C 9.596799 7.465778 7.634574 7.344874 7.855234 23 C 9.653687 7.627997 7.656016 7.542655 7.914028 24 C 8.744916 6.740540 6.597704 6.588671 6.859725 25 C 7.683112 5.526190 5.331796 5.225052 5.556327 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883234 3.605629 2.533141 3.606132 3.647279 28 C 4.445683 4.741535 3.805401 4.755037 4.661643 29 C 4.505432 5.089122 4.347359 5.119209 5.140532 30 C 3.956283 4.385210 3.843009 4.429215 4.714280 31 C 3.284798 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114054 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044800 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970106 5.605941 5.843112 4.944191 5.711596 37 H 8.835375 6.575813 6.874484 6.320231 7.015886 38 H 10.448273 8.352275 8.609773 8.280079 8.829039 39 H 9.027956 7.177387 6.926030 7.062038 7.208180 40 H 7.096728 4.991548 4.581051 4.591884 4.798152 41 H 4.367042 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136785 5.430822 6.169834 6.107952 43 H 4.457036 5.054903 4.690578 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147528 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852336 6.212164 5.755862 10.343488 6.781645 27 C 4.873576 7.236565 6.587199 10.638897 7.431943 28 C 6.124172 8.520643 7.937114 11.989095 8.813136 29 C 6.565298 8.951098 8.559978 13.004778 9.582454 30 C 5.851571 8.152258 7.944985 12.773383 9.095205 31 C 4.507566 6.787435 6.584072 11.507730 7.753432 32 H 7.057045 8.507904 7.740649 10.170750 8.059789 33 H 5.518748 7.246700 7.083315 11.545650 8.085259 34 H 2.499448 4.261478 3.254187 7.163655 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896209 4.631602 2.673853 3.409480 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912353 7.000301 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491891 8.693152 8.630864 13.643548 9.852467 44 H 3.087393 4.704212 4.657572 9.628755 5.810783 45 H 2.635487 3.934286 3.485104 7.940282 4.364392 46 H 2.767035 4.827866 4.182985 8.539175 5.062356 47 H 2.709160 4.544884 4.408954 9.405556 5.572299 48 H 3.437284 5.731460 5.399259 10.211812 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469291 8.228961 7.124394 28 C 10.167528 11.096464 10.839082 9.581545 8.497249 29 C 10.895242 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492285 10.391081 9.145836 31 C 8.975846 10.115791 10.201886 9.148842 7.875294 32 H 9.038099 9.613053 9.299434 8.348150 7.687476 33 H 9.095381 10.151504 10.316430 9.440599 8.298581 34 H 5.222338 6.105610 5.921185 4.764073 3.572307 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142795 1.084555 41 H 8.376250 9.187212 8.812776 7.516661 6.511047 42 H 11.975128 12.993440 12.840455 11.623783 10.480672 43 H 11.045304 12.216956 12.334993 11.284167 10.008606 44 H 6.800202 7.975526 8.298647 7.513066 6.253812 45 H 5.387977 6.442664 6.650925 5.853931 4.671865 46 H 6.405684 7.389108 7.279685 6.133611 4.911914 47 H 6.747353 7.898610 8.070645 7.123007 5.823589 48 H 7.807941 8.906280 8.912274 7.802879 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385020 32 H 5.137270 5.033448 5.599905 6.218222 6.294825 33 H 3.331189 4.159325 4.558571 4.299043 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001687 4.064697 36 H 7.256383 8.307045 9.583872 9.977577 9.129076 37 H 8.385499 9.232230 10.594552 11.206643 10.528680 38 H 10.114413 10.744325 12.131001 12.924275 12.415009 39 H 8.172409 8.265988 9.571937 10.681427 10.616890 40 H 5.888071 6.165052 7.521651 8.513251 8.321521 41 H 2.148822 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162338 5.134611 5.198933 4.239024 45 H 3.452433 4.428800 5.662859 6.124074 5.460021 46 H 3.367960 3.681516 4.792440 5.532290 5.331660 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133152 3.901839 4.280966 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429247 5.317581 5.221536 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768308 9.359237 8.087266 5.301960 5.188678 37 H 9.148132 9.514220 9.191474 5.773451 6.829424 38 H 11.056752 10.465513 10.980446 7.143300 8.951946 39 H 9.446262 8.324584 9.793612 5.017470 8.071791 40 H 7.105984 7.098516 7.729707 2.723038 5.608295 41 H 3.368773 4.893384 4.849416 3.167185 4.476708 42 H 3.388084 6.892945 5.063734 6.928185 6.006460 43 H 2.136554 7.015325 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338788 7.413632 6.377344 2.599427 3.061066 47 H 4.487574 8.574617 6.704550 3.878336 2.513375 48 H 3.170200 7.589855 5.745140 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933409 10.244649 7.448321 5.499927 42 H 11.038926 12.289241 14.000288 11.671774 9.542825 43 H 9.615555 11.148970 13.137813 11.564775 9.231447 44 H 5.563126 6.821615 8.796151 8.043351 5.808979 45 H 4.830383 5.587911 7.306130 6.369217 4.284227 46 H 5.851982 6.835932 8.407982 6.369377 4.053433 47 H 5.453083 6.920830 8.816593 7.552852 5.192764 48 H 6.739348 8.086655 9.892513 8.071554 5.697262 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493978 6.183937 4.677958 4.361587 47 H 4.837102 6.901371 6.074939 4.793385 4.918254 48 H 3.442179 5.181587 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420622 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850855246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2549. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2771 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2549. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2545 2488. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 -0.000000369 0.000001528 2 9 -0.000001386 0.000000126 0.000001308 3 9 -0.000002718 0.000000767 -0.000000913 4 8 -0.000000451 0.000000189 -0.000000429 5 7 -0.000000451 0.000000134 -0.000000066 6 7 -0.000000273 0.000000172 -0.000000683 7 7 -0.000000968 0.000000332 -0.000000430 8 7 0.000000595 -0.000000213 0.000000272 9 7 0.000003518 -0.000000456 -0.000002084 10 6 -0.000000630 0.000000284 -0.000000918 11 6 -0.000000880 0.000000147 0.000000149 12 6 -0.000000281 -0.000000018 0.000000321 13 6 -0.000000612 0.000000131 0.000000170 14 6 -0.000000549 -0.000000033 0.000000749 15 6 -0.000000824 0.000000101 0.000000632 16 6 0.000000239 -0.000000175 0.000000788 17 6 0.000001355 -0.000000522 0.000001071 18 6 0.000001265 -0.000000304 0.000000404 19 6 0.000003358 -0.000000566 -0.000001480 20 6 0.000001742 -0.000000371 -0.000000092 21 6 0.000002405 -0.000000541 0.000000022 22 6 0.000002838 -0.000000560 -0.000000453 23 6 0.000002614 -0.000000377 -0.000001176 24 6 0.000002048 -0.000000254 -0.000001323 25 6 0.000001563 -0.000000237 -0.000000789 26 6 -0.000001404 0.000000257 0.000000180 27 6 -0.000001722 0.000000451 -0.000000366 28 6 -0.000002434 0.000000606 -0.000000347 29 6 -0.000002736 0.000000584 0.000000190 30 6 -0.000002374 0.000000412 0.000000751 31 6 -0.000001695 0.000000278 0.000000735 32 1 -0.000000550 0.000000348 -0.000001417 33 1 -0.000001147 0.000000162 0.000000564 34 1 -0.000000016 0.000000039 -0.000000377 35 1 -0.000000667 -0.000000049 0.000001220 36 1 0.000001820 -0.000000627 0.000001335 37 1 0.000002581 -0.000000667 0.000000517 38 1 0.000003402 -0.000000716 -0.000000341 39 1 0.000001903 -0.000000151 -0.000001765 40 1 0.000001045 -0.000000096 -0.000000863 41 1 -0.000001495 0.000000476 -0.000000815 42 1 -0.000003252 0.000000706 0.000000181 43 1 -0.000002610 0.000000402 0.000001192 44 1 -0.000000302 -0.000000066 0.000000851 45 1 0.000000271 -0.000000088 0.000000246 46 1 -0.000000692 0.000000134 0.000000130 47 1 -0.000000727 0.000000006 0.000000997 48 1 -0.000001374 0.000000215 0.000000624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003518 RMS 0.000001155 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 0.000000020 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 24 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 121 Trust test= 0.00D+00 RLast= 6.15D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00166 0.00219 0.00313 0.00586 0.00621 Eigenvalues --- 0.00716 0.00791 0.00961 0.01308 0.01506 Eigenvalues --- 0.01743 0.01842 0.01870 0.01952 0.01998 Eigenvalues --- 0.02049 0.02120 0.02130 0.02162 0.02172 Eigenvalues --- 0.02196 0.02207 0.02210 0.02215 0.02230 Eigenvalues --- 0.02240 0.02248 0.02269 0.02337 0.02425 Eigenvalues --- 0.02619 0.02911 0.03810 0.04370 0.04537 Eigenvalues --- 0.04976 0.05241 0.05323 0.05453 0.05595 Eigenvalues --- 0.05670 0.05819 0.06378 0.06789 0.06979 Eigenvalues --- 0.07796 0.08112 0.08602 0.09084 0.12339 Eigenvalues --- 0.12782 0.14877 0.15044 0.15400 0.15700 Eigenvalues --- 0.15888 0.15938 0.16001 0.16001 0.16011 Eigenvalues --- 0.16025 0.16051 0.16267 0.16385 0.18071 Eigenvalues --- 0.19161 0.19202 0.20195 0.20469 0.21426 Eigenvalues --- 0.22080 0.22169 0.22725 0.22970 0.23115 Eigenvalues --- 0.23569 0.23954 0.24736 0.24906 0.25014 Eigenvalues --- 0.25165 0.25364 0.25881 0.26511 0.26954 Eigenvalues --- 0.28658 0.28950 0.30323 0.30922 0.31162 Eigenvalues --- 0.33027 0.33450 0.33840 0.34353 0.34479 Eigenvalues --- 0.34569 0.34597 0.34798 0.35275 0.35376 Eigenvalues --- 0.35401 0.35493 0.35512 0.35532 0.35719 Eigenvalues --- 0.35821 0.35970 0.36049 0.36656 0.36995 Eigenvalues --- 0.38135 0.39140 0.39522 0.41622 0.42238 Eigenvalues --- 0.42618 0.43186 0.44103 0.45316 0.45663 Eigenvalues --- 0.45901 0.46654 0.47044 0.47184 0.48130 Eigenvalues --- 0.48898 0.49325 0.49425 0.49617 0.50413 Eigenvalues --- 0.51612 0.51744 0.52997 0.54482 0.57218 Eigenvalues --- 0.62122 0.62902 1.27449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.50533702D-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= 1.65885450D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000296 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 -0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 -0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 -0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 -0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 -0.00000 0.00000 -0.00000 -0.00000 1.98707 A40 2.13953 -0.00000 0.00000 -0.00000 -0.00000 2.13953 A41 2.15658 0.00000 0.00000 0.00000 0.00000 2.15658 A42 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A43 2.10245 0.00000 0.00000 -0.00000 -0.00000 2.10245 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20323 -0.00000 0.00000 -0.00000 -0.00000 2.20323 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09698 -0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A51 2.11139 0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A55 2.10075 0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 0.00000 0.00000 -0.00000 -0.00000 2.09630 A58 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A59 2.08828 -0.00000 0.00000 0.00000 0.00000 2.08829 A60 2.09317 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A63 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A64 2.08014 -0.00000 0.00000 -0.00000 -0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 -0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A77 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A78 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A79 2.12053 -0.00000 0.00000 -0.00000 -0.00000 2.12053 A80 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A81 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A82 2.05418 -0.00000 0.00000 -0.00000 -0.00000 2.05418 A83 2.15122 0.00000 0.00000 0.00000 0.00000 2.15122 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12077 -0.00000 0.00000 -0.00000 -0.00000 -3.12078 D5 1.21597 -0.00000 0.00000 0.00000 0.00000 1.21597 D6 -0.88240 0.00000 0.00000 0.00000 0.00000 -0.88239 D7 -2.97685 0.00000 0.00000 0.00000 0.00000 -2.97685 D8 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D9 3.04117 -0.00000 0.00000 0.00000 0.00000 3.04117 D10 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D11 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D12 -3.03408 0.00000 0.00000 -0.00000 -0.00000 -3.03408 D13 0.12438 -0.00000 0.00000 -0.00000 -0.00000 0.12438 D14 -1.35391 -0.00000 0.00000 0.00000 0.00000 -1.35391 D15 2.79310 -0.00000 0.00000 0.00000 0.00000 2.79310 D16 0.75411 0.00000 0.00000 0.00000 0.00000 0.75411 D17 1.65460 -0.00000 0.00000 0.00000 0.00000 1.65460 D18 -0.48158 -0.00000 0.00000 0.00000 0.00000 -0.48157 D19 -2.52057 0.00000 0.00000 0.00000 0.00000 -2.52057 D20 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D21 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D22 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D23 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D24 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00897 D25 3.13274 0.00000 0.00000 0.00000 0.00000 3.13275 D26 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D27 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D28 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D29 -3.14095 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00282 D86 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D87 -3.12735 0.00000 0.00000 0.00000 0.00000 -3.12735 D88 0.00890 0.00000 0.00000 -0.00000 -0.00000 0.00890 D89 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D90 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D91 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D92 -3.13587 -0.00000 0.00000 -0.00000 -0.00000 -3.13587 D93 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D98 -3.13541 -0.00000 0.00000 -0.00000 -0.00000 -3.13541 D99 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D100 0.00433 -0.00000 0.00000 -0.00000 -0.00000 0.00433 D101 -3.12288 -0.00000 0.00000 -0.00000 -0.00000 -3.12288 D102 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.692000D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119138 6.732516 2 9 0 -1.803772 10.940495 2.996054 3 9 0 2.389827 9.349993 -0.061227 4 8 0 1.184743 8.320881 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051875 5.318091 7 7 0 2.220247 12.969416 4.100026 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539810 3.964051 12.103403 10 6 0 3.003849 12.093692 4.783389 11 6 0 1.024063 12.419381 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056654 9.131726 4.223250 14 6 0 -1.257234 8.303653 4.407636 15 6 0 -1.270194 7.079251 3.493594 16 6 0 -1.411892 7.883537 5.839436 17 6 0 -2.157584 7.392680 8.099640 18 6 0 -0.862688 7.023907 7.818929 19 6 0 2.790179 4.486668 11.374266 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238646 6.219873 10.101287 22 6 0 0.645794 5.601359 10.966850 23 6 0 1.875801 5.122806 10.486942 24 6 0 2.198797 5.276643 9.130310 25 6 0 1.304631 5.896007 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243579 9.251477 1.988596 28 6 0 1.342939 9.736414 0.693250 29 6 0 0.407535 10.602377 0.147272 30 6 0 -0.664470 10.996175 0.941097 31 6 0 -0.760944 10.509901 2.234352 32 1 0 4.070346 12.227338 4.902230 33 1 0 0.090702 12.798654 3.829359 34 1 0 1.032283 7.882794 5.316702 35 1 0 -2.099169 8.953714 4.149172 36 1 0 -2.714832 7.264419 9.016370 37 1 0 -1.179101 6.595645 10.492200 38 1 0 0.396906 5.487938 12.016531 39 1 0 3.148572 4.907456 8.758165 40 1 0 1.552448 6.009480 7.223282 41 1 0 1.997058 8.581104 2.381972 42 1 0 0.521069 10.960455 -0.869284 43 1 0 -1.421842 11.678355 0.572187 44 1 0 -0.907441 10.855144 5.170802 45 1 0 0.181783 9.945577 6.231837 46 1 0 -0.407542 6.442085 3.701686 47 1 0 -2.179267 6.492771 3.644794 48 1 0 -1.228694 7.381411 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806422 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669829 4.235446 4.791636 0.000000 5 N 5.390530 3.511872 5.527331 3.005356 0.000000 6 N 6.195253 4.786568 5.642124 3.102068 1.358620 7 N 7.521479 4.639829 5.517700 4.776116 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655767 13.353241 9.107036 10.522621 10 C 7.371356 5.257153 5.601359 4.200873 2.081944 11 C 6.333109 3.419195 5.444917 4.108494 1.349967 12 C 3.972752 2.954428 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767844 3.929562 5.584692 2.916127 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316164 17 C 1.712778 6.225653 9.545144 5.027332 5.968514 18 C 2.547732 6.283742 8.836650 4.141417 5.495395 19 C 8.185857 11.530425 12.433129 8.066908 9.504884 20 C 3.980545 7.573194 9.575707 4.831142 6.284406 21 C 4.689027 8.672844 10.953685 6.185118 7.344653 22 C 6.064040 9.901531 11.777622 7.072150 8.287486 23 C 6.766773 10.173404 11.375289 6.857111 8.319874 24 C 6.303004 9.258989 10.055497 5.665711 7.401318 25 C 4.991266 7.934450 9.086666 4.519701 6.333491 26 C 5.212536 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550393 4.080994 1.347045 4.027777 4.537797 29 C 7.772225 3.622122 2.354021 4.941210 4.900573 30 C 6.839013 2.350311 3.611551 4.792171 4.388053 31 C 5.521167 1.361283 4.067239 3.678920 3.379328 32 H 8.287190 6.308307 5.978224 4.876679 3.123476 33 H 6.261982 2.781400 5.684708 4.652533 2.134586 34 H 4.176944 4.772646 5.737397 0.973540 3.421776 35 H 2.827727 2.316082 6.167299 3.358816 4.033116 36 H 2.444855 7.112508 10.621202 6.089029 6.869033 37 H 4.402769 8.686780 11.475997 6.703904 7.605724 38 H 6.756448 10.767653 12.835866 8.107758 9.165111 39 H 7.133432 9.701814 9.904217 5.828866 7.706018 40 H 4.942602 7.310854 8.057562 3.620669 5.761754 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803279 4.510668 2.595920 5.984756 5.857771 43 H 7.264570 2.562312 4.511242 5.760903 5.065350 44 H 3.722408 2.353768 6.364871 3.362122 2.057698 45 H 3.608893 3.924613 6.695733 2.604273 2.064520 46 H 4.261738 4.762675 5.517311 2.577103 5.221342 47 H 3.561549 4.510444 6.540254 3.914635 5.947737 48 H 4.657980 3.647272 4.821306 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856034 6.720894 0.000000 9 N 9.880385 12.119896 7.633396 0.000000 10 C 1.326660 1.359378 6.163305 10.952667 0.000000 11 C 2.215242 1.322381 5.802420 11.828406 2.082995 12 C 2.447473 3.601515 3.330017 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046594 4.215799 14 C 4.649059 5.827250 2.475156 10.053287 5.715104 15 C 5.695357 6.873499 3.149658 10.342602 6.713840 16 C 4.969039 6.487229 1.306935 8.894886 6.191883 17 C 6.459076 8.140166 2.311142 7.761824 7.728999 18 C 5.744222 7.660536 1.378913 6.863047 7.061681 19 C 8.941316 11.189120 6.481599 1.169066 10.067379 20 C 6.237573 8.344116 2.458080 5.399326 7.546451 21 C 7.286041 9.360428 3.740119 4.834659 8.561283 22 C 8.038987 10.194137 4.881402 3.513952 9.270706 23 C 7.881970 10.123271 5.089519 2.593180 9.077238 24 C 6.922375 9.191462 4.239566 3.515749 8.125023 25 C 6.039191 8.263500 2.856004 4.837379 7.312745 26 C 3.643246 4.128040 4.446671 11.409490 4.248030 27 C 3.952119 4.385783 5.226630 11.642115 4.357478 28 C 4.918927 4.777876 6.574989 12.974514 5.004461 29 C 5.552609 4.951067 7.235638 14.029525 5.518918 30 C 5.332183 4.711062 6.699509 13.846437 5.424419 31 C 4.435198 4.291556 5.366327 12.599317 4.814526 32 H 2.100168 2.148739 6.885950 10.973617 1.081388 33 H 3.241929 2.153459 6.144768 12.585958 3.145405 34 H 3.443892 5.363328 2.010192 8.228216 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347318 9.004023 3.354551 7.716394 8.599030 37 H 7.700594 9.645746 4.088898 5.638207 8.961926 38 H 8.930878 11.043918 5.844187 3.493941 10.136591 39 H 7.083653 9.357096 4.875632 3.497670 8.213512 40 H 5.453525 7.657767 2.495828 5.652341 6.713962 41 H 3.856478 4.717923 4.988228 10.872142 4.372494 42 H 6.461341 5.622914 8.310418 15.045034 6.277032 43 H 6.113333 5.232332 7.451140 14.734225 6.123191 44 H 3.296974 3.924174 3.825354 10.739001 4.120956 45 H 2.625371 4.224163 2.732718 9.029412 3.830986 46 H 5.624530 7.047695 2.957848 9.607866 6.689420 47 H 6.661498 7.842824 3.453825 10.519045 7.715660 48 H 5.895607 6.772262 4.157421 11.301403 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100244 4.665222 4.790984 3.907863 4.701208 18 C 6.752525 4.300293 4.268137 3.664742 4.344841 19 C 10.824860 8.918111 8.954650 8.915428 9.236509 20 C 7.604730 5.292655 5.291704 4.925257 5.461590 21 C 8.635640 6.386920 6.566385 6.147953 6.742717 22 C 9.596795 7.465776 7.634573 7.344875 7.855235 23 C 9.653682 7.627993 7.656015 7.542655 7.914030 24 C 8.744911 6.740535 6.597703 6.588671 6.859728 25 C 7.683108 5.526186 5.331795 5.225053 5.556329 26 C 3.246002 2.521869 1.519405 2.531644 3.014471 27 C 3.883237 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741536 3.805401 4.755037 4.661643 29 C 4.505434 5.089123 4.347359 5.119208 5.140532 30 C 3.956285 4.385211 3.843009 4.429215 4.714281 31 C 3.284798 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666405 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970106 5.605941 5.843113 4.944191 5.711595 37 H 8.835374 6.575812 6.874484 6.320230 7.015886 38 H 10.448270 8.352273 8.609773 8.280079 8.829040 39 H 9.027950 7.177381 6.926029 7.062038 7.208183 40 H 7.096723 4.991544 4.581050 4.591885 4.798155 41 H 4.367044 3.856999 2.731054 3.843269 3.763802 42 H 5.321656 6.136786 5.430822 6.169834 6.107952 43 H 4.457036 5.054903 4.690579 5.111397 5.450631 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170815 2.845065 4.221616 46 H 6.168475 4.191474 2.778791 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269871 1.424115 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343489 6.781645 27 C 4.873577 7.236566 6.587200 10.638899 7.431945 28 C 6.124172 8.520644 7.937115 11.989097 8.813137 29 C 6.565298 8.951098 8.559979 13.004779 9.582455 30 C 5.851571 8.152258 7.944985 12.773382 9.095205 31 C 4.507566 6.787435 6.584072 11.507729 7.753432 32 H 7.057046 8.507906 7.740650 10.170745 8.059788 33 H 5.518747 7.246699 7.083313 11.545645 8.085256 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705002 2.725785 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409497 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905263 7.166947 6.337469 9.912356 7.000303 42 H 7.629593 10.017275 9.638269 14.034361 10.657042 43 H 6.491891 8.693151 8.630863 13.643547 9.852467 44 H 3.087392 4.704212 4.657570 9.628751 5.810781 45 H 2.635486 3.934286 3.485102 7.940277 4.364389 46 H 2.767035 4.827865 4.182985 8.539178 5.062357 47 H 2.709160 4.544883 4.408955 9.405560 5.572301 48 H 3.437284 5.731460 5.399260 10.211814 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126252 9.080036 7.953351 6.729251 27 C 8.786544 9.710290 9.469292 8.228962 7.124395 28 C 10.167529 11.096466 10.839083 9.581547 8.497250 29 C 10.895243 11.921837 11.793654 10.595614 9.433061 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975846 10.115790 10.201885 9.148841 7.875294 32 H 9.038100 9.613052 9.299430 8.348145 7.687472 33 H 9.095379 10.151500 10.316425 9.440593 8.298577 34 H 5.222339 6.105611 5.921185 4.764073 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898209 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873355 3.397385 2.142795 1.084555 41 H 8.376253 9.187215 8.812778 7.516663 6.511049 42 H 11.975129 12.993441 12.840456 11.623785 10.480673 43 H 11.045303 12.216955 12.334992 11.284166 10.008605 44 H 6.800199 7.975523 8.298643 7.513061 6.253808 45 H 5.387975 6.442661 6.650920 5.853925 4.671860 46 H 6.405686 7.389110 7.279688 6.133614 4.911917 47 H 6.747354 7.898612 8.070648 7.123011 5.823593 48 H 7.807942 8.906282 8.912276 7.802881 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386708 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385020 32 H 5.137270 5.033451 5.599908 6.218224 6.294825 33 H 3.331190 4.159327 4.558574 4.299045 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256384 8.307046 9.583872 9.977577 9.129076 37 H 8.385500 9.232231 10.594553 11.206644 10.528679 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172409 8.265989 9.571939 10.681427 10.616890 40 H 5.888071 6.165053 7.521653 8.513251 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367961 3.681516 4.792440 5.532291 5.331661 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901838 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780011 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317582 5.221537 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768307 9.359239 8.087265 5.301962 5.188678 37 H 9.148132 9.514222 9.191473 5.773452 6.829423 38 H 11.056752 10.465513 10.980442 7.143301 8.951946 39 H 9.446261 8.324577 9.793606 5.017468 8.071791 40 H 7.105983 7.098511 7.729703 2.723036 5.608295 41 H 3.368773 4.893387 4.849418 3.167186 4.476707 42 H 3.388084 6.892947 5.063737 6.928185 6.006459 43 H 2.136554 7.015325 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730984 2.411617 3.244076 46 H 4.338789 7.413633 6.377345 2.599426 3.061066 47 H 4.487574 8.574618 6.704550 3.878336 2.513375 48 H 3.170202 7.589855 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244652 7.448323 5.499928 42 H 11.038926 12.289242 14.000289 11.671776 9.542826 43 H 9.615554 11.148970 13.137812 11.564774 9.231447 44 H 5.563126 6.821613 8.796148 8.043346 5.808975 45 H 4.830384 5.587910 7.306128 6.369210 4.284221 46 H 5.851982 6.835933 8.407984 6.369382 4.053437 47 H 5.453082 6.920830 8.816594 7.552857 5.192768 48 H 6.739348 8.086655 9.892514 8.071557 5.697264 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469728 7.181296 6.132355 1.771868 0.000000 46 H 3.478384 6.493978 6.183938 4.677958 4.361586 47 H 4.837101 6.901371 6.074940 4.793385 4.918254 48 H 3.442177 5.181587 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849802064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 631. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3589 3342. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 631. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2431 1661. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000669 -0.000000413 0.000001487 2 9 -0.000001390 0.000000092 0.000001301 3 9 -0.000002780 0.000000771 -0.000000881 4 8 -0.000000484 0.000000164 -0.000000444 5 7 -0.000000476 0.000000141 -0.000000088 6 7 -0.000000179 0.000000171 -0.000000730 7 7 -0.000001092 0.000000259 -0.000000436 8 7 0.000000632 -0.000000159 0.000000276 9 7 0.000003627 -0.000000508 -0.000002013 10 6 -0.000000575 0.000000226 -0.000000849 11 6 -0.000000924 0.000000265 0.000000016 12 6 -0.000000269 0.000000004 0.000000355 13 6 -0.000000684 0.000000087 0.000000227 14 6 -0.000000441 0.000000014 0.000000768 15 6 -0.000000859 0.000000084 0.000000605 16 6 0.000000160 -0.000000136 0.000000712 17 6 0.000001452 -0.000000468 0.000001070 18 6 0.000001278 -0.000000457 0.000000587 19 6 0.000003392 -0.000000634 -0.000001380 20 6 0.000001796 -0.000000401 -0.000000126 21 6 0.000002400 -0.000000479 -0.000000247 22 6 0.000002543 -0.000000437 -0.000000352 23 6 0.000002686 -0.000000410 -0.000001206 24 6 0.000002063 -0.000000185 -0.000001642 25 6 0.000001342 -0.000000132 -0.000000700 26 6 -0.000001290 0.000000277 0.000000193 27 6 -0.000001770 0.000000468 -0.000000367 28 6 -0.000002356 0.000000573 -0.000000332 29 6 -0.000002684 0.000000569 0.000000177 30 6 -0.000002401 0.000000443 0.000000741 31 6 -0.000001736 0.000000245 0.000000800 32 1 -0.000000564 0.000000356 -0.000001390 33 1 -0.000001078 0.000000150 0.000000615 34 1 -0.000000023 0.000000100 -0.000000435 35 1 -0.000000663 -0.000000043 0.000001230 36 1 0.000001832 -0.000000620 0.000001317 37 1 0.000002631 -0.000000693 0.000000544 38 1 0.000003439 -0.000000747 -0.000000274 39 1 0.000001935 -0.000000185 -0.000001727 40 1 0.000001069 -0.000000121 -0.000000820 41 1 -0.000001507 0.000000468 -0.000000786 42 1 -0.000003257 0.000000714 0.000000168 43 1 -0.000002622 0.000000407 0.000001194 44 1 -0.000000337 -0.000000061 0.000000863 45 1 0.000000262 -0.000000106 0.000000220 46 1 -0.000000688 0.000000136 0.000000131 47 1 -0.000000712 0.000000005 0.000000991 48 1 -0.000001369 0.000000203 0.000000642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003627 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000049 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 122 Trust test= 0.00D+00 RLast= 6.39D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00219 0.00313 0.00586 0.00617 Eigenvalues --- 0.00716 0.00794 0.00958 0.01306 0.01503 Eigenvalues --- 0.01752 0.01843 0.01870 0.01954 0.02001 Eigenvalues --- 0.02049 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02196 0.02207 0.02210 0.02215 0.02229 Eigenvalues --- 0.02240 0.02248 0.02270 0.02334 0.02432 Eigenvalues --- 0.02621 0.02917 0.03810 0.04375 0.04551 Eigenvalues --- 0.04975 0.05240 0.05326 0.05455 0.05596 Eigenvalues --- 0.05675 0.05822 0.06417 0.06792 0.07007 Eigenvalues --- 0.07793 0.08130 0.08607 0.09083 0.12366 Eigenvalues --- 0.12806 0.14871 0.15068 0.15402 0.15712 Eigenvalues --- 0.15889 0.15942 0.15999 0.16002 0.16013 Eigenvalues --- 0.16027 0.16049 0.16269 0.16386 0.18072 Eigenvalues --- 0.19188 0.19229 0.20225 0.20512 0.21458 Eigenvalues --- 0.22085 0.22178 0.22748 0.22992 0.23120 Eigenvalues --- 0.23569 0.23948 0.24746 0.24921 0.25012 Eigenvalues --- 0.25175 0.25385 0.25895 0.26519 0.26960 Eigenvalues --- 0.28634 0.28936 0.30334 0.30914 0.31211 Eigenvalues --- 0.33049 0.33495 0.33852 0.34361 0.34480 Eigenvalues --- 0.34567 0.34596 0.34809 0.35272 0.35377 Eigenvalues --- 0.35401 0.35494 0.35513 0.35532 0.35764 Eigenvalues --- 0.35796 0.35972 0.36060 0.36670 0.36984 Eigenvalues --- 0.38107 0.39173 0.39565 0.41548 0.42244 Eigenvalues --- 0.42760 0.43229 0.44152 0.45352 0.45656 Eigenvalues --- 0.45852 0.46654 0.47049 0.47188 0.48140 Eigenvalues --- 0.48869 0.49348 0.49403 0.49667 0.50436 Eigenvalues --- 0.51610 0.51762 0.52992 0.54504 0.57224 Eigenvalues --- 0.62104 0.62909 1.27404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.54086538D-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= 1.66748772D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000434 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 -0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 0.00000 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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 NO Predicted change in Energy=-1.126913D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890274 8.119142 6.732518 2 9 0 -1.803775 10.940491 2.996051 3 9 0 2.389831 9.349994 -0.061224 4 8 0 1.184743 8.320883 4.460774 5 7 0 1.092979 11.284486 4.951488 6 7 0 2.380359 11.051879 5.318089 7 7 0 2.220242 12.969419 4.100022 8 7 0 -0.463666 7.306939 6.529714 9 7 0 3.539808 3.964041 12.103399 10 6 0 3.003845 12.093697 4.783386 11 6 0 1.024059 12.419384 4.223703 12 6 0 0.045829 10.324108 5.215891 13 6 0 0.056654 9.131727 4.223251 14 6 0 -1.257233 8.303653 4.407637 15 6 0 -1.270192 7.079250 3.493596 16 6 0 -1.411891 7.883538 5.839437 17 6 0 -2.157581 7.392685 8.099643 18 6 0 -0.862687 7.023909 7.818930 19 6 0 2.790177 4.486659 11.374264 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219876 10.101289 22 6 0 0.645795 5.601360 10.966850 23 6 0 1.875800 5.122801 10.486941 24 6 0 2.198794 5.276636 9.130308 25 6 0 1.304629 5.896002 8.273029 26 6 0 0.169397 9.633573 2.793554 27 6 0 1.243581 9.251478 1.988599 28 6 0 1.342942 9.736415 0.693252 29 6 0 0.407538 10.602375 0.147272 30 6 0 -0.664469 10.996173 0.941096 31 6 0 -0.760945 10.509899 2.234351 32 1 0 4.070342 12.227344 4.902226 33 1 0 0.090697 12.798655 3.829356 34 1 0 1.032283 7.882797 5.316704 35 1 0 -2.099168 8.953713 4.149172 36 1 0 -2.714829 7.264426 9.016373 37 1 0 -1.179096 6.595652 10.492203 38 1 0 0.396908 5.487941 12.016532 39 1 0 3.148567 4.907444 8.758162 40 1 0 1.552445 6.009473 7.223281 41 1 0 1.997061 8.581107 2.381976 42 1 0 0.521072 10.960454 -0.869283 43 1 0 -1.421842 11.678350 0.572184 44 1 0 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6.225652 9.545143 5.027330 5.968512 18 C 2.547732 6.283742 8.836649 4.141416 5.495396 19 C 8.185857 11.530428 12.433128 8.066910 9.504893 20 C 3.980545 7.573195 9.575705 4.831142 6.284409 21 C 4.689026 8.672844 10.953683 6.185116 7.344654 22 C 6.064040 9.901532 11.777620 7.072150 8.287490 23 C 6.766773 10.173407 11.375287 6.857111 8.319881 24 C 6.303004 9.258991 10.055496 5.665712 7.401327 25 C 4.991266 7.934452 9.086665 4.519702 6.333497 26 C 5.212535 2.375383 3.627741 2.352383 2.869703 27 C 6.393412 3.626858 2.350610 2.642181 3.596459 28 C 7.550393 4.080994 1.347045 4.027776 4.537795 29 C 7.772225 3.622122 2.354021 4.941210 4.900571 30 C 6.839012 2.350311 3.611551 4.792170 4.388051 31 C 5.521166 1.361283 4.067239 3.678920 3.379327 32 H 8.287188 6.308308 5.978219 4.876679 3.123476 33 H 6.261979 2.781401 5.684707 4.652534 2.134586 34 H 4.176942 4.772645 5.737396 0.973540 3.421777 35 H 2.827726 2.316081 6.167300 3.358816 4.033116 36 H 2.444855 7.112507 10.621201 6.089027 6.869031 37 H 4.402769 8.686779 11.475994 6.703901 7.605722 38 H 6.756448 10.767655 12.835863 8.107758 9.165114 39 H 7.133431 9.701817 9.904216 5.828869 7.706029 40 H 4.942601 7.310856 8.057561 3.620672 5.761763 41 H 6.559472 4.515543 2.591270 2.246993 3.837709 42 H 8.803279 4.510668 2.595920 5.984756 5.857768 43 H 7.264570 2.562312 4.511242 5.760903 5.065348 44 H 3.722404 2.353769 6.364870 3.362122 2.057698 45 H 3.608890 3.924613 6.695731 2.604273 2.064520 46 H 4.261740 4.762673 5.517311 2.577103 5.221342 47 H 3.561552 4.510443 6.540256 3.914635 5.947736 48 H 4.657981 3.647270 4.821307 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856036 6.720896 0.000000 9 N 9.880395 12.119907 7.633397 0.000000 10 C 1.326660 1.359378 6.163306 10.952678 0.000000 11 C 2.215242 1.322381 5.802422 11.828416 2.082996 12 C 2.447473 3.601515 3.330018 10.004805 3.473956 13 C 3.207064 4.407287 2.986696 10.046596 4.215799 14 C 4.649058 5.827249 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149657 10.342598 6.713839 16 C 4.969039 6.487229 1.306935 8.894887 6.191883 17 C 6.459074 8.140164 2.311142 7.761824 7.728997 18 C 5.744223 7.660537 1.378913 6.863048 7.061682 19 C 8.941326 11.189130 6.481600 1.169066 10.067390 20 C 6.237576 8.344120 2.458080 5.399326 7.546455 21 C 7.286043 9.360430 3.740118 4.834660 8.561284 22 C 8.038991 10.194141 4.881402 3.513953 9.270710 23 C 7.881978 10.123279 5.089519 2.593181 9.077247 24 C 6.922385 9.191472 4.239566 3.515750 8.125033 25 C 6.039199 8.263508 2.856004 4.837379 7.312753 26 C 3.643244 4.128038 4.446671 11.409491 4.248028 27 C 3.952116 4.385779 5.226629 11.642115 4.357474 28 C 4.918923 4.777871 6.574989 12.974513 5.004456 29 C 5.552605 4.951063 7.235638 14.029525 5.518913 30 C 5.332181 4.711059 6.699509 13.846438 5.424416 31 C 4.435197 4.291555 5.366327 12.599319 4.814524 32 H 2.100168 2.148739 6.885952 10.973630 1.081388 33 H 3.241929 2.153459 6.144770 12.585967 3.145405 34 H 3.443892 5.363328 2.010191 8.228217 4.680082 35 H 5.082798 5.897934 3.324712 10.952836 6.025154 36 H 7.347315 9.004021 3.354551 7.716395 8.599028 37 H 7.700593 9.645744 4.088898 5.638208 8.961924 38 H 8.930881 11.043922 5.844187 3.493942 10.136594 39 H 7.083666 9.357109 4.875632 3.497670 8.213526 40 H 5.453536 7.657777 2.495828 5.652341 6.713973 41 H 3.856474 4.717920 4.988227 10.872141 4.372491 42 H 6.461337 5.622909 8.310417 15.045034 6.277027 43 H 6.113331 5.232330 7.451141 14.734228 6.123189 44 H 3.296974 3.924174 3.825355 10.739007 4.120956 45 H 2.625371 4.224163 2.732721 9.029419 3.830986 46 H 5.624530 7.047694 2.957846 9.607862 6.689420 47 H 6.661498 7.842823 3.453824 10.519040 7.715659 48 H 5.895606 6.772261 4.157421 11.301400 6.752252 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100242 4.665220 4.790983 3.907863 4.701209 18 C 6.752526 4.300294 4.268137 3.664742 4.344841 19 C 10.824869 8.918117 8.954652 8.915428 9.236506 20 C 7.604733 5.292657 5.291704 4.925257 5.461588 21 C 8.635642 6.386920 6.566384 6.147952 6.742716 22 C 9.596799 7.465778 7.634574 7.344874 7.855234 23 C 9.653689 7.627998 7.656017 7.542655 7.914027 24 C 8.744920 6.740541 6.597705 6.588670 6.859723 25 C 7.683115 5.526191 5.331797 5.225052 5.556326 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883235 3.605629 2.533141 3.606132 3.647279 28 C 4.445683 4.741535 3.805401 4.755037 4.661644 29 C 4.505431 5.089122 4.347359 5.119209 5.140532 30 C 3.956283 4.385210 3.843009 4.429215 4.714281 31 C 3.284797 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114054 6.634985 7.550392 33 H 1.081907 2.836878 3.688181 4.728252 5.888663 34 H 4.666405 2.635005 1.925440 2.499081 3.044800 35 H 4.665938 2.759871 2.164427 1.094640 2.151881 36 H 7.970104 5.605939 5.843111 4.944191 5.711597 37 H 8.835373 6.575811 6.874483 6.320230 7.015886 38 H 10.448273 8.352275 8.609773 8.280079 8.829039 39 H 9.027961 7.177389 6.926032 7.062038 7.208178 40 H 7.096732 4.991550 4.581052 4.591884 4.798151 41 H 4.367043 3.856998 2.731054 3.843269 3.763803 42 H 5.321652 6.136785 5.430822 6.169834 6.107952 43 H 4.457034 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221617 46 H 6.168474 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735016 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723098 3.010712 2.499011 3.714601 1.404093 22 C 5.977690 4.391884 3.769425 2.450901 2.425881 23 C 6.326916 5.207661 4.269871 1.424115 2.806148 24 C 5.537402 4.951560 3.761029 2.451354 2.425935 25 C 4.153570 3.775847 2.485083 3.716283 1.403405 26 C 3.852336 6.212164 5.755862 10.343490 6.781645 27 C 4.873576 7.236565 6.587199 10.638899 7.431944 28 C 6.124172 8.520643 7.937114 11.989097 8.813136 29 C 6.565298 8.951097 8.559978 13.004780 9.582454 30 C 5.851571 8.152257 7.944984 12.773384 9.095205 31 C 4.507566 6.787434 6.584072 11.507732 7.753432 32 H 7.057046 8.507904 7.740651 10.170757 8.059792 33 H 5.518747 7.246697 7.083314 11.545653 8.085259 34 H 2.499448 4.261478 3.254187 7.163656 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218591 6.601570 2.937629 37 H 4.833329 2.705002 2.725785 4.580504 2.163291 38 H 6.867834 5.049306 4.643882 2.672603 3.409497 39 H 6.178501 5.896209 4.631602 2.673854 3.409481 40 H 3.770203 4.055315 2.686399 4.591471 2.151778 41 H 4.905262 7.166946 6.337467 9.912355 7.000302 42 H 7.629593 10.017274 9.638269 14.034361 10.657041 43 H 6.491891 8.693151 8.630864 13.643550 9.852467 44 H 3.087392 4.704209 4.657570 9.628757 5.810782 45 H 2.635487 3.934284 3.485103 7.940283 4.364392 46 H 2.767035 4.827866 4.182985 8.539174 5.062355 47 H 2.709160 4.544885 4.408954 9.405556 5.572299 48 H 3.437284 5.731461 5.399260 10.211812 6.507886 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426961 1.403012 0.000000 25 C 2.414356 2.788826 2.413604 1.384946 0.000000 26 C 8.076064 9.126251 9.080037 7.953352 6.729252 27 C 8.786543 9.710289 9.469292 8.228962 7.124395 28 C 10.167527 11.096464 10.839083 9.581546 8.497250 29 C 10.895242 11.921837 11.793654 10.595614 9.433061 30 C 10.339413 11.460216 11.492285 10.391082 9.145837 31 C 8.975845 10.115790 10.201886 9.148843 7.875295 32 H 9.038101 9.613056 9.299440 8.348156 7.687481 33 H 9.095380 10.151503 10.316432 9.440601 8.298583 34 H 5.222337 6.105610 5.921186 4.764074 3.572307 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898209 4.226576 5.274751 5.301696 4.310589 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409067 3.873537 39 H 3.872940 3.409354 2.157543 1.084834 2.147722 40 H 3.396350 3.873356 3.397385 2.142795 1.084555 41 H 8.376250 9.187213 8.812777 7.516662 6.511048 42 H 11.975128 12.993440 12.840455 11.623784 10.480673 43 H 11.045303 12.216956 12.334994 11.284168 10.008606 44 H 6.800200 7.975525 8.298648 7.513067 6.253813 45 H 5.387976 6.442663 6.650925 5.853932 4.671866 46 H 6.405684 7.389108 7.279684 6.133609 4.911912 47 H 6.747353 7.898610 8.070644 7.123006 5.823588 48 H 7.807941 8.906280 8.912273 7.802877 6.527030 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386708 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385020 32 H 5.137268 5.033447 5.599903 6.218219 6.294822 33 H 3.331190 4.159326 4.558573 4.299043 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001686 4.064697 36 H 7.256383 8.307045 9.583871 9.977577 9.129075 37 H 8.385498 9.232229 10.594551 11.206642 10.528678 38 H 10.114413 10.744325 12.131002 12.924275 12.415009 39 H 8.172410 8.265990 9.571939 10.681428 10.616892 40 H 5.888072 6.165054 7.521653 8.513252 8.321522 41 H 2.148822 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162338 5.134612 5.198933 4.239025 45 H 3.452433 4.428800 5.662859 6.124073 5.460021 46 H 3.367960 3.681516 4.792440 5.532291 5.331660 47 H 4.013162 4.697800 5.624836 5.984403 5.466740 48 H 2.673780 3.133152 3.901839 4.280966 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780010 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429247 5.317583 5.221537 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768306 9.359237 8.087263 5.301960 5.188678 37 H 9.148131 9.514221 9.191471 5.773450 6.829423 38 H 11.056752 10.465516 10.980445 7.143300 8.951946 39 H 9.446263 8.324592 9.793616 5.017471 8.071791 40 H 7.105985 7.098522 7.729710 2.723039 5.608295 41 H 3.368772 4.893384 4.849417 3.167185 4.476708 42 H 3.388084 6.892942 5.063735 6.928185 6.006460 43 H 2.136554 7.015322 3.761918 6.552818 4.547226 44 H 2.960303 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244076 46 H 4.338789 7.413632 6.377345 2.599427 3.061066 47 H 4.487574 8.574617 6.704549 3.878336 2.513375 48 H 3.170201 7.589854 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958389 4.304135 0.000000 40 H 4.795801 4.300090 4.958077 2.473446 0.000000 41 H 8.243226 8.933408 10.244649 7.448323 5.499928 42 H 11.038926 12.289240 14.000288 11.671776 9.542826 43 H 9.615554 11.148969 13.137813 11.564776 9.231448 44 H 5.563123 6.821612 8.796150 8.043353 5.808980 45 H 4.830382 5.587909 7.306130 6.369219 4.284229 46 H 5.851983 6.835932 8.407982 6.369375 4.053431 47 H 5.453084 6.920831 8.816593 7.552850 5.192762 48 H 6.739349 8.086655 9.892513 8.071553 5.697260 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699952 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493978 6.183937 4.677958 4.361587 47 H 4.837102 6.901372 6.074939 4.793385 4.918254 48 H 3.442179 5.181588 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420622 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850713620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 0.000001 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 942. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1104 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 942. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3126 1498. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000685 -0.000000379 0.000001518 2 9 -0.000001379 0.000000123 0.000001301 3 9 -0.000002712 0.000000764 -0.000000919 4 8 -0.000000455 0.000000192 -0.000000414 5 7 -0.000000486 0.000000122 -0.000000047 6 7 -0.000000280 0.000000190 -0.000000703 7 7 -0.000000988 0.000000355 -0.000000448 8 7 0.000000616 -0.000000197 0.000000209 9 7 0.000003618 -0.000000525 -0.000001988 10 6 -0.000000619 0.000000266 -0.000000899 11 6 -0.000000835 0.000000132 0.000000162 12 6 -0.000000296 -0.000000042 0.000000308 13 6 -0.000000589 0.000000144 0.000000149 14 6 -0.000000563 -0.000000042 0.000000778 15 6 -0.000000823 0.000000102 0.000000639 16 6 0.000000200 -0.000000150 0.000000775 17 6 0.000001292 -0.000000494 0.000001063 18 6 0.000001250 -0.000000301 0.000000399 19 6 0.000002748 -0.000000146 -0.000002062 20 6 0.000001771 -0.000000388 -0.000000081 21 6 0.000002484 -0.000000609 0.000000159 22 6 0.000003162 -0.000000693 -0.000000552 23 6 0.000002815 -0.000000507 -0.000001001 24 6 0.000001973 -0.000000300 -0.000000965 25 6 0.000001707 -0.000000328 -0.000000710 26 6 -0.000001422 0.000000265 0.000000193 27 6 -0.000001718 0.000000449 -0.000000373 28 6 -0.000002429 0.000000591 -0.000000325 29 6 -0.000002757 0.000000599 0.000000191 30 6 -0.000002371 0.000000416 0.000000730 31 6 -0.000001685 0.000000267 0.000000751 32 1 -0.000000553 0.000000349 -0.000001421 33 1 -0.000001144 0.000000164 0.000000562 34 1 -0.000000012 0.000000040 -0.000000388 35 1 -0.000000659 -0.000000053 0.000001221 36 1 0.000001809 -0.000000629 0.000001347 37 1 0.000002558 -0.000000656 0.000000522 38 1 0.000003402 -0.000000694 -0.000000445 39 1 0.000001810 -0.000000106 -0.000001752 40 1 0.000001040 -0.000000087 -0.000000893 41 1 -0.000001494 0.000000477 -0.000000816 42 1 -0.000003253 0.000000708 0.000000181 43 1 -0.000002607 0.000000399 0.000001196 44 1 -0.000000291 -0.000000065 0.000000851 45 1 0.000000271 -0.000000083 0.000000249 46 1 -0.000000695 0.000000140 0.000000131 47 1 -0.000000724 0.000000007 0.000000996 48 1 -0.000001374 0.000000212 0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003618 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000590 RMS 0.000000051 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 123 DE= -3.09D-11 DEPred=-1.13D-12 R= 2.74D+01 Trust test= 2.74D+01 RLast= 9.48D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00219 0.00312 0.00586 0.00615 Eigenvalues --- 0.00717 0.00798 0.00960 0.01315 0.01499 Eigenvalues --- 0.01760 0.01845 0.01869 0.01953 0.02003 Eigenvalues --- 0.02049 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02195 0.02207 0.02209 0.02216 0.02229 Eigenvalues --- 0.02241 0.02248 0.02270 0.02335 0.02432 Eigenvalues --- 0.02626 0.02921 0.03807 0.04373 0.04553 Eigenvalues --- 0.04973 0.05237 0.05326 0.05451 0.05597 Eigenvalues --- 0.05659 0.05825 0.06415 0.06796 0.06996 Eigenvalues --- 0.07801 0.08143 0.08618 0.09100 0.12382 Eigenvalues --- 0.12808 0.14858 0.15089 0.15401 0.15712 Eigenvalues --- 0.15891 0.15946 0.15995 0.16003 0.16015 Eigenvalues --- 0.16030 0.16048 0.16273 0.16386 0.18089 Eigenvalues --- 0.19170 0.19257 0.20258 0.20532 0.21475 Eigenvalues --- 0.22086 0.22179 0.22766 0.23000 0.23121 Eigenvalues --- 0.23570 0.23943 0.24753 0.24926 0.25010 Eigenvalues --- 0.25181 0.25409 0.25921 0.26514 0.26961 Eigenvalues --- 0.28640 0.28944 0.30323 0.30925 0.31197 Eigenvalues --- 0.33030 0.33511 0.33907 0.34357 0.34482 Eigenvalues --- 0.34573 0.34596 0.34809 0.35267 0.35378 Eigenvalues --- 0.35400 0.35488 0.35514 0.35533 0.35745 Eigenvalues --- 0.35779 0.35972 0.36058 0.36681 0.36969 Eigenvalues --- 0.38091 0.39171 0.39614 0.41618 0.42240 Eigenvalues --- 0.42760 0.43185 0.44192 0.45358 0.45651 Eigenvalues --- 0.45905 0.46654 0.47040 0.47193 0.48153 Eigenvalues --- 0.48821 0.49297 0.49407 0.49584 0.50453 Eigenvalues --- 0.51608 0.51765 0.52997 0.54531 0.57231 Eigenvalues --- 0.62082 0.62917 1.27391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.64420907D-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= 1.67001993D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000389 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 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1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 -0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 -0.00000 0.00000 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0.00000 3.13860 D85 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D86 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D87 -3.12735 0.00000 0.00000 0.00000 0.00000 -3.12735 D88 0.00890 0.00000 0.00000 0.00000 0.00000 0.00890 D89 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D90 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D91 0.00416 0.00000 0.00000 -0.00000 -0.00000 0.00416 D92 -3.13587 -0.00000 0.00000 -0.00000 -0.00000 -3.13587 D93 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D98 -3.13541 -0.00000 0.00000 -0.00000 -0.00000 -3.13541 D99 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D100 0.00433 -0.00000 0.00000 -0.00000 -0.00000 0.00433 D101 -3.12288 -0.00000 0.00000 -0.00000 -0.00000 -3.12288 D102 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.165475D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119139 6.732516 2 9 0 -1.803772 10.940495 2.996055 3 9 0 2.389827 9.349993 -0.061228 4 8 0 1.184743 8.320881 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051875 5.318090 7 7 0 2.220246 12.969417 4.100026 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539809 3.964051 12.103403 10 6 0 3.003849 12.093693 4.783388 11 6 0 1.024062 12.419382 4.223707 12 6 0 0.045831 10.324105 5.215891 13 6 0 0.056654 9.131726 4.223250 14 6 0 -1.257233 8.303653 4.407636 15 6 0 -1.270194 7.079250 3.493594 16 6 0 -1.411892 7.883537 5.839436 17 6 0 -2.157584 7.392681 8.099640 18 6 0 -0.862688 7.023907 7.818929 19 6 0 2.790178 4.486667 11.374266 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238646 6.219874 10.101288 22 6 0 0.645794 5.601360 10.966850 23 6 0 1.875801 5.122806 10.486942 24 6 0 2.198796 5.276642 9.130310 25 6 0 1.304630 5.896006 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243579 9.251477 1.988596 28 6 0 1.342939 9.736414 0.693249 29 6 0 0.407535 10.602377 0.147272 30 6 0 -0.664470 10.996176 0.941097 31 6 0 -0.760944 10.509901 2.234352 32 1 0 4.070346 12.227339 4.902228 33 1 0 0.090700 12.798655 3.829360 34 1 0 1.032283 7.882794 5.316702 35 1 0 -2.099168 8.953713 4.149171 36 1 0 -2.714832 7.264420 9.016370 37 1 0 -1.179100 6.595647 10.492201 38 1 0 0.396906 5.487940 12.016532 39 1 0 3.148571 4.907454 8.758165 40 1 0 1.552447 6.009478 7.223282 41 1 0 1.997059 8.581104 2.381972 42 1 0 0.521069 10.960456 -0.869283 43 1 0 -1.421842 11.678355 0.572187 44 1 0 -0.907441 10.855143 5.170802 45 1 0 0.181784 9.945577 6.231837 46 1 0 -0.407541 6.442084 3.701686 47 1 0 -2.179266 6.492770 3.644794 48 1 0 -1.228693 7.381410 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806421 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669829 4.235446 4.791636 0.000000 5 N 5.390529 3.511871 5.527332 3.005356 0.000000 6 N 6.195253 4.786567 5.642123 3.102068 1.358620 7 N 7.521478 4.639827 5.517700 4.776117 2.198799 8 N 2.566949 5.242648 7.467061 2.832994 4.553549 9 N 9.351854 12.655766 13.353241 9.107036 10.522621 10 C 7.371356 5.257152 5.601358 4.200874 2.081944 11 C 6.333108 3.419194 5.444918 4.108495 1.349967 12 C 3.972751 2.954428 5.855868 2.424920 1.445254 13 C 4.000768 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767844 3.929562 5.584691 2.916127 5.039250 16 C 1.743192 4.193254 7.170871 2.972289 4.316164 17 C 1.712778 6.225653 9.545144 5.027332 5.968514 18 C 2.547732 6.283742 8.836650 4.141417 5.495395 19 C 8.185856 11.530424 12.433130 8.066908 9.504885 20 C 3.980545 7.573194 9.575707 4.831143 6.284406 21 C 4.689027 8.672844 10.953685 6.185118 7.344652 22 C 6.064040 9.901531 11.777622 7.072150 8.287486 23 C 6.766772 10.173404 11.375289 6.857111 8.319874 24 C 6.303004 9.258989 10.055498 5.665711 7.401319 25 C 4.991266 7.934450 9.086667 4.519702 6.333492 26 C 5.212536 2.375383 3.627741 2.352383 2.869705 27 C 6.393412 3.626858 2.350610 2.642181 3.596461 28 C 7.550393 4.080994 1.347045 4.027777 4.537797 29 C 7.772225 3.622122 2.354021 4.941210 4.900573 30 C 6.839012 2.350311 3.611551 4.792171 4.388053 31 C 5.521166 1.361283 4.067239 3.678920 3.379327 32 H 8.287190 6.308306 5.978223 4.876679 3.123476 33 H 6.261981 2.781399 5.684710 4.652534 2.134586 34 H 4.176944 4.772646 5.737397 0.973540 3.421777 35 H 2.827727 2.316082 6.167298 3.358816 4.033116 36 H 2.444855 7.112507 10.621202 6.089029 6.869033 37 H 4.402769 8.686779 11.475997 6.703903 7.605723 38 H 6.756448 10.767653 12.835866 8.107758 9.165111 39 H 7.133432 9.701814 9.904218 5.828867 7.706019 40 H 4.942601 7.310854 8.057563 3.620670 5.761756 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803279 4.510668 2.595920 5.984756 5.857771 43 H 7.264570 2.562312 4.511242 5.760904 5.065349 44 H 3.722406 2.353768 6.364871 3.362122 2.057698 45 H 3.608893 3.924612 6.695733 2.604273 2.064520 46 H 4.261738 4.762675 5.517311 2.577103 5.221342 47 H 3.561550 4.510445 6.540254 3.914635 5.947737 48 H 4.657980 3.647273 4.821305 3.282497 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856035 6.720895 0.000000 9 N 9.880387 12.119897 7.633396 0.000000 10 C 1.326660 1.359378 6.163305 10.952669 0.000000 11 C 2.215242 1.322381 5.802420 11.828407 2.082995 12 C 2.447473 3.601515 3.330016 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046594 4.215799 14 C 4.649059 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873499 3.149658 10.342601 6.713840 16 C 4.969039 6.487229 1.306935 8.894886 6.191883 17 C 6.459076 8.140165 2.311142 7.761823 7.728999 18 C 5.744223 7.660536 1.378913 6.863047 7.061682 19 C 8.941318 11.189121 6.481599 1.169066 10.067381 20 C 6.237574 8.344117 2.458080 5.399325 7.546453 21 C 7.286042 9.360428 3.740119 4.834658 8.561283 22 C 8.038988 10.194137 4.881402 3.513952 9.270707 23 C 7.881971 10.123272 5.089519 2.593180 9.077240 24 C 6.922377 9.191464 4.239566 3.515749 8.125025 25 C 6.039193 8.263502 2.856004 4.837379 7.312747 26 C 3.643245 4.128039 4.446671 11.409490 4.248030 27 C 3.952118 4.385783 5.226630 11.642116 4.357477 28 C 4.918926 4.777876 6.574989 12.974514 5.004460 29 C 5.552608 4.951067 7.235639 14.029525 5.518917 30 C 5.332182 4.711061 6.699509 13.846437 5.424418 31 C 4.435197 4.291555 5.366327 12.599317 4.814524 32 H 2.100168 2.148739 6.885951 10.973619 1.081388 33 H 3.241929 2.153459 6.144768 12.585959 3.145405 34 H 3.443892 5.363328 2.010192 8.228216 4.680082 35 H 5.082798 5.897934 3.324712 10.952835 6.025154 36 H 7.347318 9.004023 3.354551 7.716394 8.599030 37 H 7.700594 9.645745 4.088898 5.638207 8.961926 38 H 8.930878 11.043918 5.844187 3.493941 10.136592 39 H 7.083655 9.357099 4.875632 3.497669 8.213515 40 H 5.453528 7.657769 2.495828 5.652341 6.713965 41 H 3.856478 4.717924 4.988229 10.872142 4.372494 42 H 6.461340 5.622914 8.310418 15.045034 6.277031 43 H 6.113331 5.232331 7.451140 14.734225 6.123190 44 H 3.296974 3.924173 3.825354 10.739001 4.120956 45 H 2.625371 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047695 2.957847 9.607865 6.689420 47 H 6.661498 7.842824 3.453825 10.519044 7.715660 48 H 5.895607 6.772262 4.157421 11.301402 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563971 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500155 2.483934 17 C 7.100243 4.665222 4.790984 3.907863 4.701208 18 C 6.752525 4.300293 4.268138 3.664742 4.344841 19 C 10.824861 8.918110 8.954650 8.915427 9.236508 20 C 7.604730 5.292655 5.291704 4.925257 5.461590 21 C 8.635640 6.386919 6.566385 6.147952 6.742717 22 C 9.596795 7.465775 7.634573 7.344874 7.855235 23 C 9.653683 7.627993 7.656015 7.542655 7.914030 24 C 8.744912 6.740536 6.597703 6.588671 6.859727 25 C 7.683109 5.526186 5.331796 5.225053 5.556329 26 C 3.246002 2.521869 1.519405 2.531644 3.014472 27 C 3.883237 3.605630 2.533142 3.606132 3.647278 28 C 4.445687 4.741536 3.805401 4.755037 4.661643 29 C 4.505435 5.089123 4.347359 5.119208 5.140532 30 C 3.956284 4.385211 3.843009 4.429215 4.714281 31 C 3.284798 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550392 33 H 1.081907 2.836878 3.688181 4.728252 5.888663 34 H 4.666405 2.635005 1.925440 2.499081 3.044799 35 H 4.665938 2.759871 2.164427 1.094640 2.151881 36 H 7.970105 5.605941 5.843113 4.944191 5.711595 37 H 8.835373 6.575812 6.874484 6.320230 7.015886 38 H 10.448269 8.352273 8.609773 8.280079 8.829040 39 H 9.027951 7.177382 6.926029 7.062038 7.208182 40 H 7.096725 4.991545 4.581050 4.591885 4.798154 41 H 4.367045 3.856999 2.731054 3.843269 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107952 43 H 4.457036 5.054903 4.690579 5.111397 5.450631 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170815 2.845065 4.221616 46 H 6.168475 4.191474 2.778791 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170568 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693982 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806147 24 C 5.537402 4.951560 3.761029 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587200 10.638899 7.431945 28 C 6.124172 8.520644 7.937115 11.989097 8.813138 29 C 6.565298 8.951098 8.559979 13.004779 9.582455 30 C 5.851571 8.152258 7.944984 12.773382 9.095205 31 C 4.507566 6.787435 6.584072 11.507729 7.753432 32 H 7.057046 8.507907 7.740651 10.170747 8.059790 33 H 5.518747 7.246697 7.083313 11.545645 8.085256 34 H 2.499449 4.261479 3.254189 7.163655 3.862319 35 H 2.115330 4.248110 4.326680 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833329 2.705003 2.725785 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409497 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905263 7.166947 6.337469 9.912356 7.000304 42 H 7.629592 10.017275 9.638269 14.034361 10.657042 43 H 6.491891 8.693150 8.630863 13.643547 9.852466 44 H 3.087391 4.704211 4.657569 9.628750 5.810780 45 H 2.635487 3.934286 3.485102 7.940276 4.364389 46 H 2.767035 4.827865 4.182985 8.539177 5.062357 47 H 2.709160 4.544883 4.408955 9.405559 5.572301 48 H 3.437284 5.731460 5.399260 10.211813 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426961 1.403012 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786544 9.710290 9.469293 8.228963 7.124396 28 C 10.167529 11.096466 10.839084 9.581547 8.497251 29 C 10.895243 11.921837 11.793654 10.595614 9.433062 30 C 10.339413 11.460216 11.492284 10.391081 9.145836 31 C 8.975845 10.115790 10.201885 9.148841 7.875294 32 H 9.038101 9.613053 9.299433 8.348148 7.687475 33 H 9.095378 10.151499 10.316425 9.440594 8.298577 34 H 5.222339 6.105611 5.921186 4.764073 3.572307 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142795 1.084555 41 H 8.376253 9.187215 8.812779 7.516664 6.511050 42 H 11.975129 12.993441 12.840456 11.623785 10.480673 43 H 11.045303 12.216955 12.334992 11.284167 10.008606 44 H 6.800198 7.975521 8.298642 7.513061 6.253808 45 H 5.387974 6.442660 6.650919 5.853925 4.671860 46 H 6.405685 7.389109 7.279687 6.133613 4.911916 47 H 6.747354 7.898612 8.070647 7.123010 5.823592 48 H 7.807942 8.906281 8.912275 7.802880 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386708 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385020 32 H 5.137270 5.033450 5.599906 6.218222 6.294823 33 H 3.331191 4.159328 4.558575 4.299046 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940052 5.001685 4.064696 36 H 7.256384 8.307046 9.583872 9.977577 9.129075 37 H 8.385500 9.232231 10.594553 11.206643 10.528679 38 H 10.114413 10.744327 12.131003 12.924276 12.415008 39 H 8.172409 8.265990 9.571940 10.681428 10.616891 40 H 5.888072 6.165054 7.521654 8.513252 8.321522 41 H 2.148822 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198934 4.239025 45 H 3.452433 4.428801 5.662860 6.124074 5.460022 46 H 3.367961 3.681516 4.792440 5.532291 5.331661 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901838 4.280966 3.955185 31 32 33 34 35 31 C 0.000000 32 H 5.780010 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317583 5.221537 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768307 9.359240 8.087264 5.301962 5.188678 37 H 9.148131 9.514223 9.191471 5.773452 6.829423 38 H 11.056751 10.465514 10.980441 7.143301 8.951946 39 H 9.446262 8.324580 9.793607 5.017469 8.071791 40 H 7.105984 7.098514 7.729704 2.723037 5.608295 41 H 3.368772 4.893387 4.849419 3.167186 4.476707 42 H 3.388084 6.892946 5.063738 6.928186 6.006459 43 H 2.136554 7.015323 3.761918 6.552818 4.547225 44 H 2.960302 5.170436 2.563784 3.552277 2.465640 45 H 4.145731 4.700555 3.730984 2.411617 3.244077 46 H 4.338790 7.413633 6.377345 2.599426 3.061066 47 H 4.487575 8.574617 6.704550 3.878335 2.513375 48 H 3.170202 7.589854 5.745142 3.689988 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244652 7.448324 5.499930 42 H 11.038926 12.289241 14.000288 11.671777 9.542826 43 H 9.615553 11.148969 13.137812 11.564775 9.231447 44 H 5.563124 6.821612 8.796147 8.043346 5.808975 45 H 4.830384 5.587910 7.306127 6.369211 4.284222 46 H 5.851982 6.835932 8.407983 6.369381 4.053436 47 H 5.453082 6.920830 8.816594 7.552856 5.192767 48 H 6.739348 8.086655 9.892514 8.071557 5.697263 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624386 6.207605 4.699952 0.000000 45 H 4.469728 7.181296 6.132355 1.771868 0.000000 46 H 3.478384 6.493979 6.183939 4.677958 4.361586 47 H 4.837101 6.901371 6.074940 4.793385 4.918254 48 H 3.442177 5.181587 4.690905 4.427829 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420622 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850220511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000001 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1104 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2431 1661. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000590 -0.000000398 0.000001533 2 9 -0.000001359 0.000000076 0.000001289 3 9 -0.000002736 0.000000754 -0.000000903 4 8 -0.000000473 0.000000166 -0.000000467 5 7 -0.000000446 0.000000076 -0.000000065 6 7 -0.000000302 0.000000176 -0.000000752 7 7 -0.000000957 0.000000261 -0.000000415 8 7 0.000000637 -0.000000154 0.000000248 9 7 0.000003474 -0.000000399 -0.000002158 10 6 -0.000000586 0.000000308 -0.000000901 11 6 -0.000000962 0.000000185 0.000000068 12 6 -0.000000198 0.000000066 0.000000365 13 6 -0.000000693 0.000000101 0.000000265 14 6 -0.000000421 0.000000029 0.000000698 15 6 -0.000000859 0.000000083 0.000000597 16 6 0.000000302 -0.000000236 0.000000849 17 6 0.000001372 -0.000000451 0.000001106 18 6 0.000001216 -0.000000336 0.000000300 19 6 0.000003405 -0.000000642 -0.000001381 20 6 0.000001716 -0.000000360 -0.000000143 21 6 0.000002383 -0.000000553 0.000000101 22 6 0.000002897 -0.000000580 -0.000000473 23 6 0.000002608 -0.000000382 -0.000001170 24 6 0.000002052 -0.000000270 -0.000001241 25 6 0.000001589 -0.000000210 -0.000000847 26 6 -0.000001391 0.000000311 0.000000233 27 6 -0.000001739 0.000000435 -0.000000338 28 6 -0.000002387 0.000000629 -0.000000415 29 6 -0.000002747 0.000000598 0.000000213 30 6 -0.000002364 0.000000397 0.000000796 31 6 -0.000001755 0.000000292 0.000000713 32 1 -0.000000558 0.000000353 -0.000001387 33 1 -0.000001115 0.000000165 0.000000597 34 1 -0.000000031 0.000000090 -0.000000418 35 1 -0.000000684 -0.000000029 0.000001225 36 1 0.000001815 -0.000000625 0.000001349 37 1 0.000002572 -0.000000658 0.000000508 38 1 0.000003403 -0.000000711 -0.000000356 39 1 0.000001888 -0.000000151 -0.000001777 40 1 0.000001040 -0.000000094 -0.000000880 41 1 -0.000001478 0.000000440 -0.000000772 42 1 -0.000003248 0.000000703 0.000000177 43 1 -0.000002599 0.000000388 0.000001201 44 1 -0.000000354 -0.000000063 0.000000859 45 1 0.000000253 -0.000000115 0.000000202 46 1 -0.000000680 0.000000128 0.000000133 47 1 -0.000000724 -0.000000002 0.000000995 48 1 -0.000001368 0.000000210 0.000000638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003474 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000027 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 124 DE= 3.77D-11 DEPred=-1.17D-12 R=-3.24D+01 Trust test=-3.24D+01 RLast= 8.47D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00218 0.00314 0.00586 0.00612 Eigenvalues --- 0.00716 0.00800 0.00957 0.01307 0.01497 Eigenvalues --- 0.01766 0.01848 0.01869 0.01952 0.02003 Eigenvalues --- 0.02049 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02196 0.02207 0.02209 0.02217 0.02229 Eigenvalues --- 0.02241 0.02248 0.02271 0.02333 0.02433 Eigenvalues --- 0.02624 0.02925 0.03808 0.04377 0.04561 Eigenvalues --- 0.04973 0.05236 0.05326 0.05447 0.05597 Eigenvalues --- 0.05652 0.05826 0.06414 0.06798 0.07012 Eigenvalues --- 0.07790 0.08160 0.08620 0.09108 0.12385 Eigenvalues --- 0.12813 0.14845 0.15102 0.15401 0.15714 Eigenvalues --- 0.15890 0.15950 0.15995 0.16003 0.16017 Eigenvalues --- 0.16032 0.16048 0.16278 0.16388 0.18092 Eigenvalues --- 0.19194 0.19250 0.20279 0.20545 0.21485 Eigenvalues --- 0.22071 0.22181 0.22786 0.23027 0.23124 Eigenvalues --- 0.23566 0.23939 0.24767 0.24934 0.25014 Eigenvalues --- 0.25184 0.25412 0.25947 0.26513 0.26959 Eigenvalues --- 0.28649 0.28955 0.30338 0.30878 0.31209 Eigenvalues --- 0.33006 0.33514 0.33900 0.34370 0.34483 Eigenvalues --- 0.34580 0.34599 0.34825 0.35249 0.35376 Eigenvalues --- 0.35400 0.35486 0.35515 0.35533 0.35696 Eigenvalues --- 0.35810 0.35971 0.36068 0.36684 0.36956 Eigenvalues --- 0.38088 0.39194 0.39569 0.41630 0.42238 Eigenvalues --- 0.42758 0.43213 0.44195 0.45363 0.45661 Eigenvalues --- 0.45875 0.46655 0.47047 0.47196 0.48162 Eigenvalues --- 0.48848 0.49319 0.49398 0.49629 0.50459 Eigenvalues --- 0.51598 0.51769 0.52996 0.54556 0.57236 Eigenvalues --- 0.62054 0.62930 1.27335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-5.37448014D-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= 1.67066246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000278 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A23 1.86419 -0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 -0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 -0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A43 2.10245 0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 -0.00000 0.00000 -0.00000 -0.00000 2.20323 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 0.00000 0.00000 0.00000 0.00000 2.11139 A52 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A57 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A59 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A60 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 -0.00000 0.00000 -0.00000 -0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A67 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 0.00000 0.00000 -0.00000 -0.00000 2.12065 A78 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 -0.00000 0.00000 -0.00000 -0.00000 2.12053 A80 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A81 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A82 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 A83 2.15122 -0.00000 0.00000 -0.00000 -0.00000 2.15122 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D3 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D4 -3.12078 0.00000 0.00000 0.00000 0.00000 -3.12077 D5 1.21597 0.00000 0.00000 -0.00000 -0.00000 1.21597 D6 -0.88239 -0.00000 0.00000 -0.00000 -0.00000 -0.88240 D7 -2.97685 -0.00000 0.00000 -0.00000 -0.00000 -2.97685 D8 0.01038 0.00000 0.00000 0.00000 0.00000 0.01038 D9 3.04117 0.00000 0.00000 0.00000 0.00000 3.04117 D10 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D11 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D12 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D13 0.12438 0.00000 0.00000 0.00000 0.00000 0.12438 D14 -1.35391 0.00000 0.00000 -0.00000 -0.00000 -1.35391 D15 2.79310 0.00000 0.00000 -0.00000 -0.00000 2.79310 D16 0.75411 -0.00000 0.00000 -0.00000 -0.00000 0.75411 D17 1.65460 0.00000 0.00000 -0.00000 -0.00000 1.65460 D18 -0.48157 0.00000 0.00000 -0.00000 -0.00000 -0.48157 D19 -2.52057 -0.00000 0.00000 -0.00000 -0.00000 -2.52057 D20 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D21 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D22 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D23 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D24 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D25 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D26 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D27 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D28 0.00824 -0.00000 0.00000 -0.00000 -0.00000 0.00824 D29 -3.14094 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0.00000 -3.12288 D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.026342D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119140 6.732518 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389831 9.349993 -0.061224 4 8 0 1.184743 8.320883 4.460774 5 7 0 1.092980 11.284485 4.951488 6 7 0 2.380359 11.051878 5.318091 7 7 0 2.220245 12.969417 4.100023 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539809 3.964044 12.103399 10 6 0 3.003847 12.093695 4.783388 11 6 0 1.024061 12.419383 4.223704 12 6 0 0.045829 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223251 14 6 0 -1.257234 8.303653 4.407637 15 6 0 -1.270193 7.079251 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392683 8.099642 18 6 0 -0.862687 7.023908 7.818930 19 6 0 2.790178 4.486662 11.374264 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645795 5.601359 10.966850 23 6 0 1.875801 5.122803 10.486940 24 6 0 2.198795 5.276638 9.130308 25 6 0 1.304630 5.896004 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251477 1.988599 28 6 0 1.342942 9.736414 0.693252 29 6 0 0.407538 10.602375 0.147272 30 6 0 -0.664469 10.996173 0.941096 31 6 0 -0.760945 10.509899 2.234351 32 1 0 4.070344 12.227341 4.902229 33 1 0 0.090700 12.798655 3.829355 34 1 0 1.032282 7.882797 5.316704 35 1 0 -2.099169 8.953713 4.149172 36 1 0 -2.714830 7.264422 9.016372 37 1 0 -1.179097 6.595650 10.492202 38 1 0 0.396908 5.487939 12.016532 39 1 0 3.148569 4.907449 8.758163 40 1 0 1.552446 6.009476 7.223281 41 1 0 1.997060 8.581106 2.381976 42 1 0 0.521072 10.960454 -0.869283 43 1 0 -1.421842 11.678351 0.572184 44 1 0 -0.907443 10.855145 5.170800 45 1 0 0.181781 9.945581 6.231837 46 1 0 -0.407541 6.442085 3.701687 47 1 0 -2.179265 6.492770 3.644796 48 1 0 -1.228693 7.381410 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806422 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390529 3.511873 5.527329 3.005355 0.000000 6 N 6.195252 4.786569 5.642121 3.102068 1.358620 7 N 7.521479 4.639830 5.517695 4.776115 2.198799 8 N 2.566950 5.242648 7.467059 2.832993 4.553549 9 N 9.351854 12.655769 13.353237 9.107036 10.522626 10 C 7.371355 5.257155 5.601355 4.200872 2.081944 11 C 6.333109 3.419196 5.444913 4.108494 1.349967 12 C 3.972751 2.954429 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883449 1.409422 2.497733 14 C 2.847093 3.040427 5.862305 2.442615 3.834663 15 C 3.767845 3.929560 5.584692 2.916127 5.039250 16 C 1.743192 4.193254 7.170870 2.972288 4.316165 17 C 1.712778 6.225654 9.545143 5.027331 5.968514 18 C 2.547732 6.283743 8.836649 4.141416 5.495396 19 C 8.185857 11.530427 12.433127 8.066908 9.504889 20 C 3.980545 7.573195 9.575705 4.831142 6.284408 21 C 4.689027 8.672845 10.953683 6.185116 7.344654 22 C 6.064040 9.901533 11.777619 7.072149 8.287489 23 C 6.766773 10.173406 11.375286 6.857110 8.319878 24 C 6.303004 9.258991 10.055495 5.665711 7.401324 25 C 4.991266 7.934452 9.086664 4.519701 6.333495 26 C 5.212536 2.375383 3.627741 2.352383 2.869704 27 C 6.393412 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772226 3.622122 2.354021 4.941210 4.900571 30 C 6.839013 2.350311 3.611551 4.792170 4.388052 31 C 5.521167 1.361283 4.067239 3.678920 3.379328 32 H 8.287189 6.308309 5.978220 4.876678 3.123476 33 H 6.261983 2.781402 5.684705 4.652533 2.134586 34 H 4.176942 4.772645 5.737396 0.973540 3.421776 35 H 2.827726 2.316081 6.167300 3.358816 4.033116 36 H 2.444855 7.112508 10.621201 6.089027 6.869032 37 H 4.402769 8.686780 11.475995 6.703902 7.605723 38 H 6.756448 10.767655 12.835863 8.107757 9.165113 39 H 7.133432 9.701816 9.904214 5.828868 7.706025 40 H 4.942601 7.310855 8.057560 3.620670 5.761760 41 H 6.559472 4.515543 2.591270 2.246993 3.837709 42 H 8.803280 4.510668 2.595920 5.984756 5.857769 43 H 7.264571 2.562312 4.511242 5.760903 5.065349 44 H 3.722407 2.353769 6.364870 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604273 2.064520 46 H 4.261739 4.762673 5.517310 2.577103 5.221341 47 H 3.561550 4.510442 6.540255 3.914635 5.947736 48 H 4.657980 3.647270 4.821307 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856034 6.720895 0.000000 9 N 9.880390 12.119902 7.633396 0.000000 10 C 1.326660 1.359378 6.163305 10.952673 0.000000 11 C 2.215242 1.322381 5.802421 11.828412 2.082996 12 C 2.447473 3.601515 3.330018 10.004803 3.473956 13 C 3.207065 4.407287 2.986696 10.046595 4.215799 14 C 4.649058 5.827249 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342599 6.713839 16 C 4.969038 6.487229 1.306935 8.894886 6.191882 17 C 6.459075 8.140165 2.311142 7.761824 7.728998 18 C 5.744222 7.660536 1.378913 6.863048 7.061681 19 C 8.941322 11.189126 6.481599 1.169066 10.067385 20 C 6.237574 8.344118 2.458080 5.399326 7.546453 21 C 7.286041 9.360429 3.740119 4.834659 8.561283 22 C 8.038988 10.194139 4.881402 3.513952 9.270708 23 C 7.881974 10.123276 5.089519 2.593180 9.077243 24 C 6.922381 9.191468 4.239566 3.515749 8.125028 25 C 6.039196 8.263504 2.856004 4.837379 7.312749 26 C 3.643245 4.128038 4.446671 11.409490 4.248029 27 C 3.952117 4.385779 5.226629 11.642114 4.357475 28 C 4.918924 4.777871 6.574988 12.974512 5.004457 29 C 5.552607 4.951064 7.235638 14.029524 5.518915 30 C 5.332183 4.711060 6.699509 13.846437 5.424418 31 C 4.435198 4.291556 5.366327 12.599318 4.814525 32 H 2.100168 2.148739 6.885950 10.973622 1.081388 33 H 3.241929 2.153459 6.144769 12.585965 3.145405 34 H 3.443891 5.363327 2.010191 8.228216 4.680080 35 H 5.082798 5.897934 3.324712 10.952835 6.025154 36 H 7.347316 9.004023 3.354551 7.716394 8.599029 37 H 7.700592 9.645745 4.088898 5.638207 8.961924 38 H 8.930879 11.043920 5.844187 3.493942 10.136592 39 H 7.083661 9.357103 4.875632 3.497669 8.213520 40 H 5.453531 7.657772 2.495828 5.652341 6.713968 41 H 3.856475 4.717920 4.988227 10.872139 4.372491 42 H 6.461339 5.622911 8.310417 15.045033 6.277029 43 H 6.113332 5.232332 7.451140 14.734226 6.123191 44 H 3.296974 3.924174 3.825356 10.739006 4.120956 45 H 2.625371 4.224163 2.732720 9.029417 3.830986 46 H 5.624529 7.047694 2.957847 9.607863 6.689419 47 H 6.661498 7.842823 3.453825 10.519042 7.715659 48 H 5.895607 6.772261 4.157421 11.301401 6.752252 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910350 2.515285 1.500156 2.483934 17 C 7.100244 4.665222 4.790984 3.907863 4.701209 18 C 6.752526 4.300294 4.268137 3.664742 4.344841 19 C 10.824866 8.918115 8.954651 8.915427 9.236507 20 C 7.604732 5.292657 5.291704 4.925257 5.461589 21 C 8.635642 6.386921 6.566385 6.147952 6.742716 22 C 9.596798 7.465778 7.634573 7.344874 7.855234 23 C 9.653687 7.627997 7.656016 7.542655 7.914028 24 C 8.744917 6.740540 6.597704 6.588671 6.859725 25 C 7.683113 5.526190 5.331796 5.225052 5.556327 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883234 3.605629 2.533141 3.606132 3.647279 28 C 4.445683 4.741535 3.805401 4.755037 4.661643 29 C 4.505431 5.089122 4.347359 5.119209 5.140532 30 C 3.956283 4.385210 3.843009 4.429215 4.714280 31 C 3.284798 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114054 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044800 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970106 5.605941 5.843112 4.944191 5.711596 37 H 8.835375 6.575812 6.874483 6.320230 7.015887 38 H 10.448272 8.352275 8.609773 8.280079 8.829040 39 H 9.027957 7.177387 6.926031 7.062038 7.208180 40 H 7.096729 4.991549 4.581051 4.591884 4.798152 41 H 4.367042 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136785 5.430822 6.169834 6.107952 43 H 4.457035 5.054903 4.690578 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147528 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424115 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775847 2.485083 3.716282 1.403406 26 C 3.852336 6.212164 5.755862 10.343489 6.781644 27 C 4.873576 7.236565 6.587199 10.638897 7.431943 28 C 6.124172 8.520643 7.937114 11.989095 8.813136 29 C 6.565298 8.951098 8.559978 13.004778 9.582454 30 C 5.851571 8.152258 7.944985 12.773383 9.095205 31 C 4.507566 6.787435 6.584072 11.507731 7.753432 32 H 7.057046 8.507904 7.740650 10.170750 8.059789 33 H 5.518748 7.246700 7.083315 11.545650 8.085259 34 H 2.499448 4.261478 3.254187 7.163655 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833329 2.705003 2.725785 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672602 3.409497 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912353 7.000301 42 H 7.629593 10.017275 9.638269 14.034360 10.657041 43 H 6.491891 8.693152 8.630864 13.643548 9.852467 44 H 3.087393 4.704212 4.657571 9.628756 5.810783 45 H 2.635487 3.934286 3.485104 7.940282 4.364392 46 H 2.767035 4.827866 4.182985 8.539175 5.062356 47 H 2.709160 4.544884 4.408954 9.405557 5.572300 48 H 3.437284 5.731460 5.399260 10.211812 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426961 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469291 8.228961 7.124394 28 C 10.167527 11.096464 10.839082 9.581545 8.497249 29 C 10.895242 11.921836 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492285 10.391081 9.145836 31 C 8.975846 10.115790 10.201886 9.148842 7.875294 32 H 9.038099 9.613053 9.299435 8.348150 7.687476 33 H 9.095381 10.151503 10.316430 9.440599 8.298581 34 H 5.222337 6.105610 5.921185 4.764073 3.572307 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084834 2.147722 40 H 3.396351 3.873355 3.397385 2.142795 1.084555 41 H 8.376250 9.187212 8.812776 7.516661 6.511047 42 H 11.975128 12.993440 12.840455 11.623783 10.480672 43 H 11.045304 12.216956 12.334993 11.284167 10.008606 44 H 6.800201 7.975525 8.298647 7.513066 6.253812 45 H 5.387976 6.442663 6.650924 5.853931 4.671865 46 H 6.405685 7.389108 7.279685 6.133611 4.911914 47 H 6.747353 7.898611 8.070645 7.123007 5.823589 48 H 7.807941 8.906281 8.912274 7.802879 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137270 5.033448 5.599904 6.218222 6.294824 33 H 3.331189 4.159325 4.558571 4.299042 3.487300 34 H 3.189996 3.604749 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001687 4.064697 36 H 7.256383 8.307045 9.583872 9.977577 9.129076 37 H 8.385499 9.232229 10.594551 11.206643 10.528679 38 H 10.114413 10.744325 12.131001 12.924275 12.415009 39 H 8.172409 8.265988 9.571938 10.681427 10.616890 40 H 5.888071 6.165052 7.521652 8.513251 8.321521 41 H 2.148822 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162338 5.134611 5.198933 4.239024 45 H 3.452433 4.428800 5.662859 6.124074 5.460021 46 H 3.367960 3.681516 4.792440 5.532290 5.331659 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133152 3.901839 4.280966 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780011 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429247 5.317581 5.221536 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768308 9.359238 8.087266 5.301960 5.188678 37 H 9.148131 9.514220 9.191474 5.773450 6.829423 38 H 11.056752 10.465513 10.980445 7.143300 8.951946 39 H 9.446262 8.324585 9.793612 5.017470 8.071791 40 H 7.105984 7.098516 7.729708 2.723038 5.608295 41 H 3.368773 4.893384 4.849416 3.167185 4.476708 42 H 3.388084 6.892945 5.063734 6.928185 6.006460 43 H 2.136554 7.015325 3.761918 6.552818 4.547226 44 H 2.960303 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244076 46 H 4.338788 7.413632 6.377344 2.599427 3.061066 47 H 4.487573 8.574617 6.704550 3.878336 2.513375 48 H 3.170200 7.589855 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244649 7.448321 5.499927 42 H 11.038926 12.289241 14.000288 11.671775 9.542825 43 H 9.615555 11.148970 13.137813 11.564775 9.231447 44 H 5.563126 6.821614 8.796151 8.043351 5.808979 45 H 4.830383 5.587910 7.306130 6.369217 4.284227 46 H 5.851982 6.835933 8.407983 6.369378 4.053433 47 H 5.453083 6.920830 8.816593 7.552853 5.192764 48 H 6.739348 8.086655 9.892514 8.071554 5.697262 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493977 6.183937 4.677958 4.361587 47 H 4.837102 6.901371 6.074939 4.793385 4.918254 48 H 3.442179 5.181587 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420622 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850749810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3161 2695. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2431 1661. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000658 -0.000000367 0.000001520 2 9 -0.000001383 0.000000123 0.000001304 3 9 -0.000002717 0.000000765 -0.000000913 4 8 -0.000000460 0.000000182 -0.000000402 5 7 -0.000000439 0.000000112 -0.000000044 6 7 -0.000000304 0.000000174 -0.000000688 7 7 -0.000000967 0.000000323 -0.000000420 8 7 0.000000575 -0.000000202 0.000000267 9 7 0.000003562 -0.000000490 -0.000002038 10 6 -0.000000617 0.000000302 -0.000000929 11 6 -0.000000887 0.000000149 0.000000140 12 6 -0.000000281 -0.000000010 0.000000308 13 6 -0.000000610 0.000000130 0.000000156 14 6 -0.000000552 -0.000000028 0.000000750 15 6 -0.000000824 0.000000098 0.000000637 16 6 0.000000248 -0.000000170 0.000000763 17 6 0.000001331 -0.000000513 0.000001084 18 6 0.000001275 -0.000000307 0.000000382 19 6 0.000003063 -0.000000356 -0.000001776 20 6 0.000001744 -0.000000377 -0.000000077 21 6 0.000002446 -0.000000581 0.000000110 22 6 0.000003009 -0.000000627 -0.000000516 23 6 0.000002700 -0.000000436 -0.000001091 24 6 0.000002008 -0.000000280 -0.000001131 25 6 0.000001646 -0.000000285 -0.000000753 26 6 -0.000001418 0.000000265 0.000000186 27 6 -0.000001711 0.000000445 -0.000000369 28 6 -0.000002435 0.000000605 -0.000000342 29 6 -0.000002753 0.000000590 0.000000195 30 6 -0.000002369 0.000000413 0.000000740 31 6 -0.000001688 0.000000276 0.000000737 32 1 -0.000000554 0.000000344 -0.000001417 33 1 -0.000001141 0.000000163 0.000000565 34 1 -0.000000012 0.000000043 -0.000000389 35 1 -0.000000659 -0.000000055 0.000001223 36 1 0.000001820 -0.000000628 0.000001339 37 1 0.000002576 -0.000000664 0.000000513 38 1 0.000003393 -0.000000701 -0.000000390 39 1 0.000001857 -0.000000127 -0.000001769 40 1 0.000001040 -0.000000092 -0.000000870 41 1 -0.000001497 0.000000479 -0.000000817 42 1 -0.000003250 0.000000707 0.000000181 43 1 -0.000002610 0.000000403 0.000001192 44 1 -0.000000290 -0.000000072 0.000000853 45 1 0.000000270 -0.000000084 0.000000251 46 1 -0.000000695 0.000000138 0.000000132 47 1 -0.000000724 0.000000009 0.000000996 48 1 -0.000001375 0.000000213 0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003562 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000022 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 125 Trust test= 0.00D+00 RLast= 7.04D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00218 0.00313 0.00587 0.00610 Eigenvalues --- 0.00716 0.00804 0.00958 0.01314 0.01495 Eigenvalues --- 0.01769 0.01851 0.01868 0.01951 0.02003 Eigenvalues --- 0.02049 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02196 0.02207 0.02209 0.02217 0.02229 Eigenvalues --- 0.02241 0.02248 0.02271 0.02335 0.02433 Eigenvalues --- 0.02628 0.02928 0.03806 0.04375 0.04562 Eigenvalues --- 0.04972 0.05235 0.05323 0.05445 0.05597 Eigenvalues --- 0.05649 0.05828 0.06409 0.06805 0.07001 Eigenvalues --- 0.07795 0.08167 0.08624 0.09115 0.12390 Eigenvalues --- 0.12812 0.14836 0.15115 0.15401 0.15710 Eigenvalues --- 0.15890 0.15952 0.15996 0.16002 0.16017 Eigenvalues --- 0.16030 0.16048 0.16282 0.16392 0.18103 Eigenvalues --- 0.19160 0.19255 0.20282 0.20552 0.21492 Eigenvalues --- 0.22055 0.22178 0.22784 0.23038 0.23129 Eigenvalues --- 0.23564 0.23938 0.24768 0.24933 0.25013 Eigenvalues --- 0.25189 0.25405 0.25967 0.26517 0.26954 Eigenvalues --- 0.28639 0.28960 0.30328 0.30845 0.31199 Eigenvalues --- 0.32967 0.33526 0.33894 0.34370 0.34484 Eigenvalues --- 0.34587 0.34606 0.34822 0.35242 0.35374 Eigenvalues --- 0.35400 0.35485 0.35515 0.35533 0.35670 Eigenvalues --- 0.35819 0.35970 0.36065 0.36683 0.36948 Eigenvalues --- 0.38050 0.39148 0.39575 0.41711 0.42233 Eigenvalues --- 0.42729 0.43206 0.44194 0.45360 0.45658 Eigenvalues --- 0.45916 0.46656 0.47044 0.47200 0.48169 Eigenvalues --- 0.48823 0.49295 0.49400 0.49633 0.50462 Eigenvalues --- 0.51606 0.51772 0.52994 0.54575 0.57231 Eigenvalues --- 0.62021 0.62933 1.27342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-4.41422699D-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= 1.67088859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29416 0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 -0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 -0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.345762D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119138 6.732516 2 9 0 -1.803772 10.940495 2.996054 3 9 0 2.389827 9.349992 -0.061227 4 8 0 1.184743 8.320881 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051875 5.318091 7 7 0 2.220247 12.969416 4.100026 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539810 3.964051 12.103402 10 6 0 3.003849 12.093693 4.783389 11 6 0 1.024063 12.419382 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056654 9.131726 4.223250 14 6 0 -1.257234 8.303653 4.407636 15 6 0 -1.270194 7.079251 3.493594 16 6 0 -1.411892 7.883537 5.839436 17 6 0 -2.157584 7.392680 8.099640 18 6 0 -0.862688 7.023907 7.818929 19 6 0 2.790179 4.486668 11.374266 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238646 6.219873 10.101287 22 6 0 0.645794 5.601360 10.966850 23 6 0 1.875801 5.122806 10.486942 24 6 0 2.198797 5.276642 9.130310 25 6 0 1.304631 5.896006 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243579 9.251477 1.988596 28 6 0 1.342939 9.736414 0.693250 29 6 0 0.407535 10.602376 0.147272 30 6 0 -0.664470 10.996175 0.941097 31 6 0 -0.760944 10.509901 2.234352 32 1 0 4.070346 12.227338 4.902229 33 1 0 0.090701 12.798654 3.829359 34 1 0 1.032283 7.882794 5.316702 35 1 0 -2.099169 8.953714 4.149172 36 1 0 -2.714832 7.264419 9.016370 37 1 0 -1.179100 6.595646 10.492201 38 1 0 0.396906 5.487939 12.016531 39 1 0 3.148572 4.907455 8.758165 40 1 0 1.552448 6.009479 7.223282 41 1 0 1.997058 8.581104 2.381972 42 1 0 0.521069 10.960455 -0.869284 43 1 0 -1.421842 11.678355 0.572187 44 1 0 -0.907441 10.855144 5.170802 45 1 0 0.181783 9.945577 6.231837 46 1 0 -0.407542 6.442085 3.701686 47 1 0 -2.179266 6.492771 3.644794 48 1 0 -1.228694 7.381411 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806422 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669829 4.235446 4.791636 0.000000 5 N 5.390530 3.511871 5.527331 3.005356 0.000000 6 N 6.195253 4.786568 5.642124 3.102068 1.358620 7 N 7.521479 4.639828 5.517700 4.776116 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553549 9 N 9.351854 12.655766 13.353241 9.107036 10.522621 10 C 7.371356 5.257153 5.601359 4.200873 2.081944 11 C 6.333109 3.419194 5.444917 4.108494 1.349967 12 C 3.972752 2.954428 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767844 3.929562 5.584691 2.916127 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316165 17 C 1.712778 6.225654 9.545144 5.027332 5.968514 18 C 2.547732 6.283743 8.836650 4.141417 5.495395 19 C 8.185856 11.530425 12.433129 8.066908 9.504884 20 C 3.980545 7.573194 9.575707 4.831142 6.284406 21 C 4.689027 8.672844 10.953685 6.185118 7.344653 22 C 6.064040 9.901531 11.777622 7.072150 8.287486 23 C 6.766773 10.173405 11.375289 6.857110 8.319874 24 C 6.303004 9.258989 10.055497 5.665711 7.401319 25 C 4.991266 7.934450 9.086667 4.519701 6.333491 26 C 5.212536 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550393 4.080994 1.347045 4.027777 4.537797 29 C 7.772225 3.622122 2.354021 4.941210 4.900573 30 C 6.839013 2.350311 3.611551 4.792171 4.388053 31 C 5.521167 1.361283 4.067239 3.678920 3.379328 32 H 8.287191 6.308307 5.978224 4.876679 3.123476 33 H 6.261982 2.781400 5.684709 4.652533 2.134586 34 H 4.176944 4.772646 5.737397 0.973540 3.421777 35 H 2.827727 2.316082 6.167299 3.358816 4.033116 36 H 2.444855 7.112508 10.621202 6.089029 6.869033 37 H 4.402769 8.686780 11.475997 6.703903 7.605724 38 H 6.756448 10.767653 12.835865 8.107758 9.165111 39 H 7.133432 9.701814 9.904217 5.828867 7.706018 40 H 4.942602 7.310854 8.057562 3.620669 5.761755 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803279 4.510668 2.595920 5.984756 5.857771 43 H 7.264570 2.562312 4.511242 5.760903 5.065349 44 H 3.722408 2.353768 6.364871 3.362122 2.057698 45 H 3.608893 3.924612 6.695733 2.604273 2.064520 46 H 4.261738 4.762675 5.517310 2.577103 5.221341 47 H 3.561549 4.510445 6.540254 3.914635 5.947737 48 H 4.657980 3.647273 4.821306 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856034 6.720895 0.000000 9 N 9.880385 12.119896 7.633396 0.000000 10 C 1.326660 1.359378 6.163305 10.952667 0.000000 11 C 2.215242 1.322381 5.802420 11.828406 2.082995 12 C 2.447473 3.601515 3.330017 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873499 3.149658 10.342601 6.713840 16 C 4.969039 6.487229 1.306935 8.894886 6.191883 17 C 6.459076 8.140166 2.311142 7.761823 7.728999 18 C 5.744222 7.660536 1.378913 6.863047 7.061681 19 C 8.941317 11.189120 6.481599 1.169066 10.067380 20 C 6.237573 8.344117 2.458080 5.399325 7.546452 21 C 7.286041 9.360428 3.740119 4.834658 8.561283 22 C 8.038987 10.194137 4.881402 3.513952 9.270706 23 C 7.881970 10.123271 5.089519 2.593180 9.077239 24 C 6.922376 9.191463 4.239566 3.515749 8.125023 25 C 6.039192 8.263501 2.856004 4.837379 7.312746 26 C 3.643246 4.128040 4.446671 11.409489 4.248030 27 C 3.952119 4.385783 5.226630 11.642115 4.357477 28 C 4.918927 4.777876 6.574989 12.974514 5.004461 29 C 5.552609 4.951067 7.235638 14.029525 5.518918 30 C 5.332183 4.711062 6.699509 13.846436 5.424419 31 C 4.435198 4.291556 5.366327 12.599317 4.814525 32 H 2.100168 2.148739 6.885950 10.973617 1.081388 33 H 3.241929 2.153459 6.144768 12.585958 3.145405 34 H 3.443892 5.363328 2.010192 8.228216 4.680082 35 H 5.082798 5.897934 3.324712 10.952835 6.025154 36 H 7.347318 9.004023 3.354551 7.716394 8.599030 37 H 7.700594 9.645745 4.088898 5.638207 8.961926 38 H 8.930878 11.043918 5.844187 3.493941 10.136591 39 H 7.083654 9.357097 4.875632 3.497669 8.213513 40 H 5.453526 7.657768 2.495828 5.652341 6.713963 41 H 3.856478 4.717924 4.988228 10.872142 4.372494 42 H 6.461341 5.622914 8.310418 15.045034 6.277032 43 H 6.113332 5.232332 7.451141 14.734225 6.123191 44 H 3.296974 3.924174 3.825354 10.739001 4.120956 45 H 2.625371 4.224163 2.732718 9.029412 3.830986 46 H 5.624530 7.047695 2.957848 9.607865 6.689420 47 H 6.661498 7.842824 3.453825 10.519045 7.715660 48 H 5.895607 6.772262 4.157421 11.301403 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563971 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100244 4.665222 4.790984 3.907863 4.701208 18 C 6.752525 4.300293 4.268138 3.664742 4.344841 19 C 10.824860 8.918111 8.954650 8.915427 9.236509 20 C 7.604730 5.292655 5.291704 4.925257 5.461590 21 C 8.635640 6.386920 6.566385 6.147953 6.742717 22 C 9.596795 7.465776 7.634573 7.344875 7.855235 23 C 9.653682 7.627993 7.656015 7.542655 7.914030 24 C 8.744911 6.740536 6.597703 6.588671 6.859727 25 C 7.683109 5.526186 5.331796 5.225053 5.556329 26 C 3.246002 2.521869 1.519405 2.531644 3.014471 27 C 3.883237 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741536 3.805401 4.755037 4.661643 29 C 4.505434 5.089123 4.347359 5.119208 5.140532 30 C 3.956285 4.385211 3.843009 4.429215 4.714281 31 C 3.284798 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666405 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970106 5.605942 5.843113 4.944191 5.711595 37 H 8.835374 6.575812 6.874484 6.320230 7.015886 38 H 10.448269 8.352273 8.609773 8.280079 8.829040 39 H 9.027950 7.177382 6.926029 7.062038 7.208183 40 H 7.096724 4.991544 4.581050 4.591885 4.798155 41 H 4.367045 3.856999 2.731054 3.843269 3.763802 42 H 5.321656 6.136786 5.430822 6.169834 6.107952 43 H 4.457036 5.054903 4.690579 5.111397 5.450631 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170815 2.845065 4.221616 46 H 6.168475 4.191474 2.778791 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806147 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587200 10.638898 7.431945 28 C 6.124172 8.520644 7.937115 11.989097 8.813138 29 C 6.565298 8.951098 8.559979 13.004779 9.582455 30 C 5.851571 8.152258 7.944985 12.773382 9.095205 31 C 4.507566 6.787435 6.584072 11.507729 7.753432 32 H 7.057046 8.507906 7.740650 10.170745 8.059788 33 H 5.518747 7.246699 7.083313 11.545645 8.085256 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905263 7.166947 6.337469 9.912355 7.000303 42 H 7.629593 10.017275 9.638269 14.034361 10.657042 43 H 6.491891 8.693151 8.630864 13.643547 9.852467 44 H 3.087392 4.704212 4.657570 9.628751 5.810781 45 H 2.635486 3.934287 3.485103 7.940276 4.364390 46 H 2.767035 4.827865 4.182985 8.539178 5.062357 47 H 2.709160 4.544883 4.408955 9.405560 5.572301 48 H 3.437284 5.731460 5.399260 10.211814 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126252 9.080036 7.953351 6.729251 27 C 8.786544 9.710290 9.469292 8.228962 7.124395 28 C 10.167529 11.096465 10.839083 9.581547 8.497251 29 C 10.895243 11.921837 11.793654 10.595614 9.433061 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975846 10.115790 10.201885 9.148841 7.875294 32 H 9.038100 9.613052 9.299431 8.348146 7.687473 33 H 9.095379 10.151500 10.316425 9.440594 8.298577 34 H 5.222339 6.105611 5.921185 4.764073 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142795 1.084555 41 H 8.376253 9.187215 8.812778 7.516663 6.511050 42 H 11.975129 12.993441 12.840456 11.623785 10.480673 43 H 11.045303 12.216955 12.334992 11.284167 10.008606 44 H 6.800199 7.975523 8.298643 7.513062 6.253809 45 H 5.387975 6.442661 6.650920 5.853925 4.671860 46 H 6.405686 7.389110 7.279687 6.133614 4.911916 47 H 6.747354 7.898612 8.070648 7.123011 5.823592 48 H 7.807942 8.906282 8.912276 7.802881 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386708 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385020 32 H 5.137270 5.033450 5.599907 6.218224 6.294825 33 H 3.331190 4.159328 4.558574 4.299045 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256384 8.307046 9.583872 9.977577 9.129076 37 H 8.385500 9.232231 10.594553 11.206644 10.528679 38 H 10.114413 10.744326 12.131003 12.924276 12.415009 39 H 8.172409 8.265989 9.571939 10.681428 10.616890 40 H 5.888071 6.165053 7.521653 8.513252 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124075 5.460022 46 H 3.367960 3.681516 4.792440 5.532291 5.331661 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901838 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780011 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317582 5.221537 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768308 9.359240 8.087265 5.301962 5.188678 37 H 9.148132 9.514222 9.191472 5.773452 6.829423 38 H 11.056752 10.465513 10.980442 7.143301 8.951946 39 H 9.446261 8.324578 9.793606 5.017469 8.071791 40 H 7.105984 7.098512 7.729704 2.723037 5.608295 41 H 3.368773 4.893387 4.849418 3.167186 4.476707 42 H 3.388084 6.892947 5.063737 6.928185 6.006459 43 H 2.136554 7.015325 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700555 3.730984 2.411617 3.244076 46 H 4.338789 7.413632 6.377345 2.599426 3.061066 47 H 4.487574 8.574617 6.704550 3.878335 2.513375 48 H 3.170202 7.589855 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244652 7.448323 5.499929 42 H 11.038926 12.289242 14.000288 11.671776 9.542826 43 H 9.615554 11.148970 13.137812 11.564774 9.231447 44 H 5.563126 6.821613 8.796148 8.043346 5.808975 45 H 4.830384 5.587910 7.306128 6.369211 4.284222 46 H 5.851982 6.835933 8.407984 6.369381 4.053436 47 H 5.453082 6.920830 8.816594 7.552857 5.192767 48 H 6.739348 8.086655 9.892514 8.071557 5.697264 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469729 7.181296 6.132355 1.771868 0.000000 46 H 3.478384 6.493978 6.183938 4.677958 4.361586 47 H 4.837101 6.901371 6.074940 4.793385 4.918254 48 H 3.442177 5.181587 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849842969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1085. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1104 591. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 57. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2787 396. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000706 -0.000000422 0.000001478 2 9 -0.000001393 0.000000094 0.000001305 3 9 -0.000002782 0.000000773 -0.000000878 4 8 -0.000000477 0.000000163 -0.000000455 5 7 -0.000000450 0.000000172 -0.000000111 6 7 -0.000000166 0.000000178 -0.000000733 7 7 -0.000001097 0.000000266 -0.000000444 8 7 0.000000654 -0.000000144 0.000000204 9 7 0.000003710 -0.000000566 -0.000001931 10 6 -0.000000574 0.000000190 -0.000000826 11 6 -0.000000962 0.000000262 0.000000019 12 6 -0.000000269 0.000000008 0.000000375 13 6 -0.000000699 0.000000079 0.000000239 14 6 -0.000000441 0.000000008 0.000000785 15 6 -0.000000858 0.000000082 0.000000604 16 6 0.000000127 -0.000000123 0.000000704 17 6 0.000001404 -0.000000447 0.000001062 18 6 0.000001251 -0.000000453 0.000000613 19 6 0.000002846 -0.000000253 -0.000001911 20 6 0.000001845 -0.000000416 -0.000000139 21 6 0.000002408 -0.000000517 -0.000000097 22 6 0.000002931 -0.000000596 -0.000000472 23 6 0.000002895 -0.000000550 -0.000001026 24 6 0.000001970 -0.000000235 -0.000001232 25 6 0.000001484 -0.000000203 -0.000000677 26 6 -0.000001270 0.000000269 0.000000188 27 6 -0.000001774 0.000000475 -0.000000373 28 6 -0.000002363 0.000000576 -0.000000328 29 6 -0.000002663 0.000000557 0.000000174 30 6 -0.000002406 0.000000445 0.000000744 31 6 -0.000001742 0.000000246 0.000000801 32 1 -0.000000561 0.000000359 -0.000001391 33 1 -0.000001070 0.000000145 0.000000617 34 1 -0.000000022 0.000000101 -0.000000431 35 1 -0.000000661 -0.000000047 0.000001232 36 1 0.000001828 -0.000000626 0.000001337 37 1 0.000002595 -0.000000673 0.000000528 38 1 0.000003397 -0.000000707 -0.000000359 39 1 0.000001843 -0.000000133 -0.000001758 40 1 0.000001048 -0.000000105 -0.000000846 41 1 -0.000001512 0.000000470 -0.000000788 42 1 -0.000003258 0.000000714 0.000000169 43 1 -0.000002622 0.000000408 0.000001194 44 1 -0.000000341 -0.000000059 0.000000862 45 1 0.000000260 -0.000000106 0.000000210 46 1 -0.000000691 0.000000134 0.000000127 47 1 -0.000000711 0.000000005 0.000000990 48 1 -0.000001369 0.000000204 0.000000647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003710 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000033 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 126 Trust test= 0.00D+00 RLast= 6.64D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00218 0.00313 0.00587 0.00608 Eigenvalues --- 0.00715 0.00803 0.00956 0.01307 0.01494 Eigenvalues --- 0.01771 0.01853 0.01869 0.01950 0.02002 Eigenvalues --- 0.02049 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02196 0.02207 0.02209 0.02218 0.02229 Eigenvalues --- 0.02241 0.02249 0.02271 0.02333 0.02433 Eigenvalues --- 0.02626 0.02930 0.03807 0.04377 0.04567 Eigenvalues --- 0.04972 0.05235 0.05322 0.05444 0.05597 Eigenvalues --- 0.05647 0.05829 0.06423 0.06809 0.07016 Eigenvalues --- 0.07791 0.08177 0.08624 0.09114 0.12386 Eigenvalues --- 0.12816 0.14827 0.15113 0.15400 0.15707 Eigenvalues --- 0.15891 0.15953 0.15996 0.16001 0.16016 Eigenvalues --- 0.16029 0.16049 0.16285 0.16393 0.18089 Eigenvalues --- 0.19175 0.19262 0.20278 0.20566 0.21495 Eigenvalues --- 0.22040 0.22183 0.22789 0.23063 0.23138 Eigenvalues --- 0.23563 0.23937 0.24771 0.24940 0.25006 Eigenvalues --- 0.25187 0.25407 0.25980 0.26530 0.26966 Eigenvalues --- 0.28631 0.28925 0.30321 0.30781 0.31253 Eigenvalues --- 0.32917 0.33520 0.33931 0.34380 0.34485 Eigenvalues --- 0.34591 0.34602 0.34821 0.35234 0.35369 Eigenvalues --- 0.35399 0.35482 0.35516 0.35533 0.35640 Eigenvalues --- 0.35835 0.35974 0.36078 0.36687 0.36952 Eigenvalues --- 0.38065 0.39079 0.39715 0.41686 0.42224 Eigenvalues --- 0.42710 0.43199 0.44195 0.45359 0.45644 Eigenvalues --- 0.45987 0.46657 0.47036 0.47201 0.48189 Eigenvalues --- 0.48841 0.49213 0.49412 0.49584 0.50473 Eigenvalues --- 0.51611 0.51783 0.52976 0.54585 0.57218 Eigenvalues --- 0.62019 0.62935 1.27350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-7.46565055D-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= 1.66896365D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000422 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 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-3.12288 D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.805243D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890275 8.119142 6.732518 2 9 0 -1.803775 10.940491 2.996051 3 9 0 2.389831 9.349994 -0.061223 4 8 0 1.184743 8.320883 4.460774 5 7 0 1.092979 11.284486 4.951488 6 7 0 2.380358 11.051879 5.318090 7 7 0 2.220243 12.969418 4.100022 8 7 0 -0.463666 7.306940 6.529714 9 7 0 3.539807 3.964042 12.103398 10 6 0 3.003845 12.093697 4.783386 11 6 0 1.024059 12.419383 4.223703 12 6 0 0.045829 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223251 14 6 0 -1.257233 8.303653 4.407637 15 6 0 -1.270192 7.079250 3.493596 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157582 7.392685 8.099643 18 6 0 -0.862687 7.023909 7.818930 19 6 0 2.790176 4.486660 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238643 6.219876 10.101289 22 6 0 0.645796 5.601360 10.966850 23 6 0 1.875800 5.122801 10.486940 24 6 0 2.198794 5.276635 9.130308 25 6 0 1.304629 5.896002 8.273029 26 6 0 0.169397 9.633573 2.793554 27 6 0 1.243581 9.251478 1.988599 28 6 0 1.342942 9.736415 0.693252 29 6 0 0.407538 10.602375 0.147272 30 6 0 -0.664469 10.996173 0.941096 31 6 0 -0.760945 10.509899 2.234351 32 1 0 4.070343 12.227344 4.902227 33 1 0 0.090697 12.798655 3.829356 34 1 0 1.032283 7.882797 5.316705 35 1 0 -2.099168 8.953713 4.149172 36 1 0 -2.714829 7.264425 9.016373 37 1 0 -1.179096 6.595653 10.492203 38 1 0 0.396909 5.487941 12.016532 39 1 0 3.148567 4.907444 8.758162 40 1 0 1.552445 6.009473 7.223280 41 1 0 1.997061 8.581107 2.381976 42 1 0 0.521072 10.960454 -0.869283 43 1 0 -1.421842 11.678350 0.572184 44 1 0 -0.907443 10.855145 5.170801 45 1 0 0.181781 9.945581 6.231837 46 1 0 -0.407539 6.442085 3.701688 47 1 0 -2.179263 6.492769 3.644796 48 1 0 -1.228691 7.381409 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806420 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390527 3.511872 5.527329 3.005356 0.000000 6 N 6.195250 4.786569 5.642119 3.102068 1.358620 7 N 7.521476 4.639829 5.517695 4.776116 2.198799 8 N 2.566949 5.242648 7.467059 2.832993 4.553550 9 N 9.351853 12.655769 13.353237 9.107035 10.522628 10 C 7.371353 5.257153 5.601354 4.200873 2.081944 11 C 6.333106 3.419195 5.444914 4.108494 1.349967 12 C 3.972749 2.954429 5.855867 2.424920 1.445254 13 C 4.000767 2.870338 4.883449 1.409422 2.497734 14 C 2.847093 3.040427 5.862305 2.442615 3.834663 15 C 3.767846 3.929560 5.584692 2.916127 5.039250 16 C 1.743192 4.193253 7.170870 2.972288 4.316164 17 C 1.712778 6.225652 9.545143 5.027330 5.968512 18 C 2.547732 6.283743 8.836649 4.141416 5.495396 19 C 8.185856 11.530427 12.433126 8.066908 9.504891 20 C 3.980545 7.573195 9.575705 4.831142 6.284408 21 C 4.689027 8.672845 10.953683 6.185116 7.344654 22 C 6.064040 9.901532 11.777619 7.072149 8.287489 23 C 6.766772 10.173406 11.375286 6.857110 8.319880 24 C 6.303004 9.258991 10.055495 5.665711 7.401326 25 C 4.991266 7.934452 9.086665 4.519702 6.333497 26 C 5.212535 2.375383 3.627741 2.352383 2.869703 27 C 6.393412 3.626858 2.350610 2.642181 3.596459 28 C 7.550393 4.080994 1.347045 4.027776 4.537795 29 C 7.772225 3.622122 2.354021 4.941210 4.900571 30 C 6.839012 2.350311 3.611551 4.792170 4.388051 31 C 5.521166 1.361283 4.067239 3.678920 3.379327 32 H 8.287188 6.308308 5.978219 4.876679 3.123476 33 H 6.261980 2.781401 5.684706 4.652533 2.134586 34 H 4.176942 4.772645 5.737396 0.973540 3.421777 35 H 2.827726 2.316081 6.167300 3.358816 4.033116 36 H 2.444855 7.112507 10.621201 6.089027 6.869031 37 H 4.402770 8.686779 11.475994 6.703901 7.605722 38 H 6.756448 10.767654 12.835862 8.107757 9.165113 39 H 7.133431 9.701817 9.904215 5.828868 7.706028 40 H 4.942601 7.310856 8.057561 3.620671 5.761763 41 H 6.559472 4.515543 2.591270 2.246993 3.837709 42 H 8.803279 4.510668 2.595920 5.984756 5.857768 43 H 7.264570 2.562312 4.511242 5.760903 5.065348 44 H 3.722404 2.353769 6.364870 3.362122 2.057698 45 H 3.608890 3.924613 6.695731 2.604273 2.064520 46 H 4.261740 4.762673 5.517311 2.577103 5.221341 47 H 3.561552 4.510443 6.540255 3.914635 5.947736 48 H 4.657981 3.647270 4.821307 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856036 6.720896 0.000000 9 N 9.880393 12.119905 7.633395 0.000000 10 C 1.326660 1.359378 6.163306 10.952676 0.000000 11 C 2.215242 1.322381 5.802421 11.828414 2.082996 12 C 2.447473 3.601515 3.330018 10.004803 3.473956 13 C 3.207064 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827249 2.475156 10.053286 5.715104 15 C 5.695356 6.873498 3.149657 10.342597 6.713839 16 C 4.969039 6.487229 1.306935 8.894885 6.191882 17 C 6.459074 8.140164 2.311142 7.761823 7.728997 18 C 5.744223 7.660537 1.378913 6.863047 7.061682 19 C 8.941324 11.189128 6.481599 1.169066 10.067388 20 C 6.237576 8.344120 2.458080 5.399325 7.546454 21 C 7.286042 9.360430 3.740119 4.834658 8.561284 22 C 8.038990 10.194140 4.881402 3.513952 9.270709 23 C 7.881977 10.123279 5.089519 2.593180 9.077246 24 C 6.922385 9.191472 4.239566 3.515748 8.125033 25 C 6.039199 8.263507 2.856004 4.837378 7.312753 26 C 3.643244 4.128038 4.446671 11.409489 4.248028 27 C 3.952115 4.385779 5.226629 11.642113 4.357474 28 C 4.918923 4.777871 6.574989 12.974511 5.004456 29 C 5.552605 4.951063 7.235638 14.029523 5.518914 30 C 5.332181 4.711059 6.699509 13.846437 5.424416 31 C 4.435197 4.291555 5.366327 12.599318 4.814524 32 H 2.100168 2.148739 6.885951 10.973627 1.081388 33 H 3.241929 2.153459 6.144770 12.585966 3.145405 34 H 3.443892 5.363327 2.010191 8.228216 4.680081 35 H 5.082798 5.897934 3.324712 10.952834 6.025154 36 H 7.347315 9.004021 3.354551 7.716394 8.599028 37 H 7.700592 9.645744 4.088898 5.638207 8.961923 38 H 8.930879 11.043921 5.844186 3.493941 10.136593 39 H 7.083666 9.357108 4.875632 3.497669 8.213526 40 H 5.453536 7.657777 2.495828 5.652340 6.713972 41 H 3.856474 4.717920 4.988227 10.872139 4.372490 42 H 6.461338 5.622909 8.310417 15.045032 6.277027 43 H 6.113331 5.232330 7.451141 14.734226 6.123189 44 H 3.296974 3.924174 3.825355 10.739006 4.120956 45 H 2.625371 4.224163 2.732720 9.029417 3.830986 46 H 5.624529 7.047694 2.957846 9.607860 6.689419 47 H 6.661498 7.842823 3.453824 10.519039 7.715659 48 H 5.895606 6.772260 4.157420 11.301398 6.752252 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500155 2.483934 17 C 7.100242 4.665220 4.790983 3.907863 4.701209 18 C 6.752526 4.300294 4.268137 3.664742 4.344840 19 C 10.824868 8.918115 8.954650 8.915426 9.236505 20 C 7.604733 5.292657 5.291704 4.925257 5.461588 21 C 8.635642 6.386920 6.566384 6.147952 6.742716 22 C 9.596799 7.465778 7.634573 7.344874 7.855233 23 C 9.653689 7.627997 7.656016 7.542655 7.914027 24 C 8.744919 6.740541 6.597704 6.588670 6.859723 25 C 7.683115 5.526191 5.331797 5.225052 5.556326 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883234 3.605629 2.533141 3.606132 3.647279 28 C 4.445683 4.741535 3.805401 4.755037 4.661644 29 C 4.505431 5.089122 4.347359 5.119209 5.140532 30 C 3.956283 4.385210 3.843009 4.429215 4.714281 31 C 3.284797 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114054 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666405 2.635005 1.925440 2.499081 3.044800 35 H 4.665938 2.759871 2.164427 1.094640 2.151881 36 H 7.970104 5.605939 5.843112 4.944191 5.711596 37 H 8.835373 6.575811 6.874483 6.320230 7.015887 38 H 10.448272 8.352274 8.609772 8.280078 8.829039 39 H 9.027960 7.177389 6.926031 7.062037 7.208177 40 H 7.096732 4.991551 4.581052 4.591884 4.798150 41 H 4.367042 3.856998 2.731054 3.843269 3.763803 42 H 5.321652 6.136785 5.430822 6.169834 6.107952 43 H 4.457034 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147528 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693982 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806147 24 C 5.537402 4.951560 3.761029 2.451352 2.425935 25 C 4.153571 3.775847 2.485083 3.716282 1.403406 26 C 3.852336 6.212164 5.755862 10.343488 6.781644 27 C 4.873576 7.236565 6.587199 10.638897 7.431944 28 C 6.124172 8.520643 7.937114 11.989095 8.813136 29 C 6.565298 8.951097 8.559978 13.004778 9.582454 30 C 5.851571 8.152257 7.944984 12.773383 9.095205 31 C 4.507566 6.787434 6.584072 11.507730 7.753432 32 H 7.057046 8.507904 7.740651 10.170755 8.059791 33 H 5.518747 7.246697 7.083314 11.545651 8.085259 34 H 2.499448 4.261478 3.254187 7.163655 3.862318 35 H 2.115330 4.248110 4.326680 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833329 2.705003 2.725785 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178500 5.896209 4.631602 2.673853 3.409480 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912353 7.000301 42 H 7.629593 10.017274 9.638269 14.034359 10.657041 43 H 6.491891 8.693151 8.630864 13.643548 9.852467 44 H 3.087392 4.704210 4.657570 9.628755 5.810782 45 H 2.635487 3.934284 3.485103 7.940282 4.364392 46 H 2.767035 4.827866 4.182984 8.539172 5.062355 47 H 2.709160 4.544885 4.408954 9.405555 5.572299 48 H 3.437284 5.731461 5.399259 10.211810 6.507886 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414356 2.788825 2.413603 1.384946 0.000000 26 C 8.076063 9.126251 9.080036 7.953352 6.729251 27 C 8.786543 9.710288 9.469291 8.228962 7.124395 28 C 10.167527 11.096464 10.839082 9.581546 8.497250 29 C 10.895242 11.921836 11.793653 10.595614 9.433061 30 C 10.339413 11.460216 11.492285 10.391082 9.145837 31 C 8.975845 10.115790 10.201886 9.148843 7.875295 32 H 9.038101 9.613055 9.299439 8.348156 7.687481 33 H 9.095380 10.151503 10.316431 9.440601 8.298583 34 H 5.222337 6.105610 5.921185 4.764074 3.572307 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396350 3.873355 3.397384 2.142795 1.084555 41 H 8.376250 9.187212 8.812776 7.516662 6.511048 42 H 11.975128 12.993440 12.840455 11.623784 10.480672 43 H 11.045303 12.216956 12.334993 11.284168 10.008606 44 H 6.800200 7.975525 8.298647 7.513067 6.253813 45 H 5.387976 6.442663 6.650925 5.853932 4.671866 46 H 6.405684 7.389107 7.279683 6.133608 4.911912 47 H 6.747353 7.898610 8.070644 7.123005 5.823588 48 H 7.807941 8.906280 8.912273 7.802877 6.527029 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386708 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385020 32 H 5.137268 5.033447 5.599903 6.218219 6.294822 33 H 3.331190 4.159326 4.558572 4.299043 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001686 4.064696 36 H 7.256383 8.307045 9.583871 9.977577 9.129076 37 H 8.385498 9.232229 10.594551 11.206642 10.528678 38 H 10.114413 10.744324 12.131001 12.924275 12.415008 39 H 8.172410 8.265989 9.571938 10.681427 10.616891 40 H 5.888072 6.165053 7.521653 8.513252 8.321522 41 H 2.148822 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162338 5.134611 5.198933 4.239025 45 H 3.452433 4.428800 5.662859 6.124073 5.460021 46 H 3.367960 3.681516 4.792440 5.532291 5.331660 47 H 4.013162 4.697800 5.624836 5.984403 5.466740 48 H 2.673780 3.133152 3.901839 4.280966 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780010 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429247 5.317582 5.221537 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768307 9.359237 8.087263 5.301960 5.188678 37 H 9.148131 9.514220 9.191471 5.773450 6.829423 38 H 11.056751 10.465515 10.980444 7.143299 8.951946 39 H 9.446263 8.324592 9.793615 5.017470 8.071790 40 H 7.105985 7.098522 7.729711 2.723039 5.608295 41 H 3.368772 4.893383 4.849417 3.167185 4.476707 42 H 3.388084 6.892942 5.063735 6.928185 6.006460 43 H 2.136554 7.015323 3.761918 6.552818 4.547226 44 H 2.960303 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244076 46 H 4.338789 7.413632 6.377345 2.599426 3.061066 47 H 4.487574 8.574617 6.704550 3.878336 2.513375 48 H 3.170201 7.589854 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324669 4.958388 4.304135 0.000000 40 H 4.795801 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448322 5.499928 42 H 11.038926 12.289240 14.000287 11.671775 9.542826 43 H 9.615554 11.148969 13.137813 11.564775 9.231448 44 H 5.563123 6.821612 8.796150 8.043352 5.808981 45 H 4.830382 5.587909 7.306129 6.369219 4.284230 46 H 5.851983 6.835932 8.407981 6.369375 4.053431 47 H 5.453084 6.920831 8.816593 7.552850 5.192761 48 H 6.739349 8.086655 9.892513 8.071552 5.697260 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699952 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493978 6.183938 4.677958 4.361586 47 H 4.837102 6.901372 6.074939 4.793385 4.918254 48 H 3.442178 5.181588 4.690904 4.427829 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420622 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5851704471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 0.000001 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2344 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2273 210. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000647 -0.000000366 0.000001534 2 9 -0.000001394 0.000000133 0.000001315 3 9 -0.000002713 0.000000767 -0.000000918 4 8 -0.000000448 0.000000198 -0.000000435 5 7 -0.000000494 0.000000127 -0.000000057 6 7 -0.000000261 0.000000175 -0.000000685 7 7 -0.000000965 0.000000340 -0.000000432 8 7 0.000000608 -0.000000225 0.000000297 9 7 0.000003480 -0.000000430 -0.000002122 10 6 -0.000000653 0.000000292 -0.000000926 11 6 -0.000000824 0.000000136 0.000000167 12 6 -0.000000288 -0.000000039 0.000000315 13 6 -0.000000587 0.000000148 0.000000161 14 6 -0.000000561 -0.000000048 0.000000757 15 6 -0.000000819 0.000000105 0.000000634 16 6 0.000000231 -0.000000176 0.000000803 17 6 0.000001361 -0.000000526 0.000001068 18 6 0.000001268 -0.000000297 0.000000373 19 6 0.000003576 -0.000000720 -0.000001256 20 6 0.000001718 -0.000000361 -0.000000098 21 6 0.000002393 -0.000000524 -0.000000030 22 6 0.000002688 -0.000000500 -0.000000394 23 6 0.000002547 -0.000000327 -0.000001247 24 6 0.000002082 -0.000000235 -0.000001485 25 6 0.000001523 -0.000000217 -0.000000804 26 6 -0.000001428 0.000000255 0.000000195 27 6 -0.000001720 0.000000452 -0.000000369 28 6 -0.000002429 0.000000598 -0.000000347 29 6 -0.000002748 0.000000595 0.000000190 30 6 -0.000002374 0.000000412 0.000000749 31 6 -0.000001671 0.000000272 0.000000720 32 1 -0.000000548 0.000000348 -0.000001420 33 1 -0.000001155 0.000000164 0.000000558 34 1 -0.000000021 0.000000035 -0.000000378 35 1 -0.000000672 -0.000000042 0.000001216 36 1 0.000001814 -0.000000622 0.000001330 37 1 0.000002594 -0.000000676 0.000000530 38 1 0.000003420 -0.000000732 -0.000000312 39 1 0.000001942 -0.000000170 -0.000001748 40 1 0.000001054 -0.000000101 -0.000000857 41 1 -0.000001487 0.000000472 -0.000000814 42 1 -0.000003251 0.000000705 0.000000182 43 1 -0.000002608 0.000000398 0.000001197 44 1 -0.000000302 -0.000000061 0.000000845 45 1 0.000000273 -0.000000087 0.000000249 46 1 -0.000000693 0.000000136 0.000000131 47 1 -0.000000731 0.000000004 0.000000998 48 1 -0.000001374 0.000000216 0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003576 RMS 0.000001156 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 0.000000041 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 127 Trust test= 0.00D+00 RLast= 9.28D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00218 0.00313 0.00586 0.00608 Eigenvalues --- 0.00715 0.00805 0.00958 0.01316 0.01493 Eigenvalues --- 0.01772 0.01855 0.01868 0.01949 0.02002 Eigenvalues --- 0.02049 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02196 0.02207 0.02209 0.02218 0.02229 Eigenvalues --- 0.02242 0.02249 0.02271 0.02335 0.02433 Eigenvalues --- 0.02630 0.02931 0.03804 0.04375 0.04564 Eigenvalues --- 0.04971 0.05236 0.05319 0.05443 0.05597 Eigenvalues --- 0.05646 0.05829 0.06428 0.06816 0.07005 Eigenvalues --- 0.07794 0.08177 0.08627 0.09117 0.12386 Eigenvalues --- 0.12808 0.14823 0.15123 0.15395 0.15708 Eigenvalues --- 0.15890 0.15952 0.15996 0.16000 0.16017 Eigenvalues --- 0.16028 0.16050 0.16288 0.16396 0.18083 Eigenvalues --- 0.19145 0.19270 0.20297 0.20569 0.21497 Eigenvalues --- 0.22026 0.22181 0.22774 0.23064 0.23144 Eigenvalues --- 0.23563 0.23937 0.24751 0.24939 0.25000 Eigenvalues --- 0.25178 0.25415 0.25997 0.26523 0.26951 Eigenvalues --- 0.28610 0.28896 0.30315 0.30732 0.31219 Eigenvalues --- 0.32869 0.33525 0.33912 0.34381 0.34485 Eigenvalues --- 0.34593 0.34596 0.34817 0.35205 0.35366 Eigenvalues --- 0.35399 0.35479 0.35516 0.35533 0.35616 Eigenvalues --- 0.35844 0.35971 0.36071 0.36678 0.36955 Eigenvalues --- 0.38082 0.39189 0.39550 0.41627 0.42232 Eigenvalues --- 0.42771 0.43227 0.44213 0.45367 0.45655 Eigenvalues --- 0.45920 0.46657 0.47046 0.47200 0.48184 Eigenvalues --- 0.48820 0.49329 0.49421 0.49542 0.50476 Eigenvalues --- 0.51600 0.51796 0.52961 0.54601 0.57156 Eigenvalues --- 0.62040 0.62937 1.27320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.15289989D-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= 1.66960863D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000428 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 3.29416 0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 -0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 -0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 -0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 -0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 -0.00000 0.00000 -0.00000 -0.00000 2.13953 A41 2.15658 0.00000 0.00000 0.00000 0.00000 2.15658 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 -0.00000 0.00000 -0.00000 -0.00000 2.10245 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20323 -0.00000 0.00000 -0.00000 -0.00000 2.20323 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09698 -0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A51 2.11139 0.00000 0.00000 0.00000 0.00000 2.11139 A52 2.09653 -0.00000 0.00000 0.00000 0.00000 2.09653 A53 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A54 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A55 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A56 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A57 2.09630 0.00000 0.00000 -0.00000 -0.00000 2.09630 A58 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A59 2.08828 -0.00000 0.00000 0.00000 0.00000 2.08828 A60 2.09317 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A61 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A62 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A63 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A64 2.08014 -0.00000 0.00000 -0.00000 -0.00000 2.08014 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 -0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 -0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A78 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A79 2.12053 -0.00000 0.00000 0.00000 0.00000 2.12053 A80 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A81 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A82 2.05418 -0.00000 0.00000 -0.00000 -0.00000 2.05418 A83 2.15122 0.00000 0.00000 0.00000 0.00000 2.15122 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12077 -0.00000 0.00000 -0.00000 -0.00000 -3.12078 D5 1.21597 -0.00000 0.00000 0.00000 0.00000 1.21597 D6 -0.88240 0.00000 0.00000 0.00000 0.00000 -0.88239 D7 -2.97685 0.00000 0.00000 0.00000 0.00000 -2.97685 D8 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D9 3.04117 -0.00000 0.00000 -0.00000 -0.00000 3.04117 D10 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D11 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D12 -3.03408 0.00000 0.00000 -0.00000 -0.00000 -3.03408 D13 0.12438 -0.00000 0.00000 -0.00000 -0.00000 0.12438 D14 -1.35391 -0.00000 0.00000 0.00000 0.00000 -1.35391 D15 2.79310 -0.00000 0.00000 0.00000 0.00000 2.79310 D16 0.75411 0.00000 0.00000 0.00000 0.00000 0.75411 D17 1.65460 -0.00000 0.00000 0.00000 0.00000 1.65460 D18 -0.48157 -0.00000 0.00000 0.00000 0.00000 -0.48157 D19 -2.52057 0.00000 0.00000 0.00000 0.00000 -2.52057 D20 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D21 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D22 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D23 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D24 0.00897 0.00000 0.00000 0.00000 0.00000 0.00897 D25 3.13274 0.00000 0.00000 0.00000 0.00000 3.13275 D26 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D27 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D28 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D29 -3.14095 0.00000 0.00000 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-0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-9.494532D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119138 6.732516 2 9 0 -1.803772 10.940495 2.996055 3 9 0 2.389827 9.349993 -0.061227 4 8 0 1.184743 8.320880 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380362 11.051875 5.318090 7 7 0 2.220246 12.969417 4.100026 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539810 3.964052 12.103403 10 6 0 3.003849 12.093693 4.783388 11 6 0 1.024062 12.419382 4.223708 12 6 0 0.045831 10.324105 5.215891 13 6 0 0.056654 9.131725 4.223250 14 6 0 -1.257234 8.303653 4.407636 15 6 0 -1.270194 7.079251 3.493594 16 6 0 -1.411892 7.883537 5.839436 17 6 0 -2.157584 7.392680 8.099640 18 6 0 -0.862688 7.023906 7.818929 19 6 0 2.790179 4.486668 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219874 10.101287 22 6 0 0.645794 5.601360 10.966850 23 6 0 1.875801 5.122806 10.486942 24 6 0 2.198797 5.276642 9.130310 25 6 0 1.304630 5.896006 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243579 9.251476 1.988596 28 6 0 1.342939 9.736414 0.693249 29 6 0 0.407535 10.602377 0.147272 30 6 0 -0.664470 10.996176 0.941097 31 6 0 -0.760944 10.509901 2.234352 32 1 0 4.070346 12.227339 4.902228 33 1 0 0.090700 12.798654 3.829361 34 1 0 1.032283 7.882793 5.316701 35 1 0 -2.099168 8.953714 4.149171 36 1 0 -2.714832 7.264419 9.016370 37 1 0 -1.179101 6.595646 10.492200 38 1 0 0.396906 5.487939 12.016531 39 1 0 3.148572 4.907455 8.758165 40 1 0 1.552448 6.009479 7.223282 41 1 0 1.997058 8.581104 2.381972 42 1 0 0.521069 10.960456 -0.869283 43 1 0 -1.421842 11.678355 0.572187 44 1 0 -0.907440 10.855143 5.170802 45 1 0 0.181784 9.945577 6.231837 46 1 0 -0.407542 6.442084 3.701686 47 1 0 -2.179266 6.492770 3.644794 48 1 0 -1.228693 7.381411 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806422 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669829 4.235446 4.791636 0.000000 5 N 5.390530 3.511871 5.527331 3.005356 0.000000 6 N 6.195253 4.786567 5.642123 3.102068 1.358620 7 N 7.521479 4.639827 5.517700 4.776117 2.198799 8 N 2.566949 5.242648 7.467061 2.832994 4.553549 9 N 9.351854 12.655766 13.353242 9.107036 10.522621 10 C 7.371356 5.257151 5.601358 4.200874 2.081944 11 C 6.333108 3.419193 5.444918 4.108495 1.349967 12 C 3.972752 2.954428 5.855868 2.424920 1.445254 13 C 4.000768 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767844 3.929562 5.584691 2.916127 5.039250 16 C 1.743192 4.193254 7.170871 2.972289 4.316165 17 C 1.712778 6.225653 9.545144 5.027332 5.968514 18 C 2.547732 6.283742 8.836650 4.141417 5.495395 19 C 8.185857 11.530425 12.433130 8.066909 9.504884 20 C 3.980545 7.573194 9.575707 4.831143 6.284406 21 C 4.689026 8.672844 10.953685 6.185118 7.344652 22 C 6.064040 9.901531 11.777622 7.072150 8.287486 23 C 6.766773 10.173404 11.375289 6.857111 8.319874 24 C 6.303004 9.258989 10.055498 5.665711 7.401319 25 C 4.991266 7.934450 9.086667 4.519701 6.333491 26 C 5.212536 2.375383 3.627741 2.352383 2.869705 27 C 6.393412 3.626858 2.350610 2.642181 3.596461 28 C 7.550393 4.080994 1.347045 4.027777 4.537797 29 C 7.772225 3.622122 2.354021 4.941210 4.900573 30 C 6.839013 2.350311 3.611551 4.792171 4.388053 31 C 5.521167 1.361283 4.067239 3.678920 3.379327 32 H 8.287191 6.308306 5.978223 4.876680 3.123476 33 H 6.261981 2.781399 5.684710 4.652534 2.134586 34 H 4.176944 4.772646 5.737397 0.973540 3.421777 35 H 2.827727 2.316083 6.167299 3.358816 4.033116 36 H 2.444855 7.112507 10.621202 6.089029 6.869033 37 H 4.402769 8.686779 11.475997 6.703903 7.605723 38 H 6.756448 10.767653 12.835866 8.107758 9.165111 39 H 7.133432 9.701814 9.904217 5.828867 7.706018 40 H 4.942601 7.310854 8.057562 3.620669 5.761755 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803279 4.510668 2.595920 5.984756 5.857771 43 H 7.264570 2.562312 4.511242 5.760903 5.065349 44 H 3.722407 2.353768 6.364871 3.362122 2.057698 45 H 3.608893 3.924612 6.695733 2.604273 2.064520 46 H 4.261738 4.762675 5.517311 2.577103 5.221342 47 H 3.561550 4.510445 6.540254 3.914635 5.947737 48 H 4.657980 3.647273 4.821306 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856035 6.720895 0.000000 9 N 9.880386 12.119897 7.633396 0.000000 10 C 1.326660 1.359378 6.163305 10.952668 0.000000 11 C 2.215242 1.322381 5.802420 11.828406 2.082995 12 C 2.447473 3.601515 3.330016 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046594 4.215799 14 C 4.649059 5.827250 2.475156 10.053287 5.715104 15 C 5.695357 6.873499 3.149658 10.342602 6.713840 16 C 4.969039 6.487229 1.306935 8.894886 6.191883 17 C 6.459077 8.140166 2.311142 7.761824 7.728999 18 C 5.744223 7.660536 1.378913 6.863048 7.061682 19 C 8.941317 11.189120 6.481600 1.169066 10.067381 20 C 6.237574 8.344117 2.458080 5.399326 7.546452 21 C 7.286042 9.360428 3.740119 4.834659 8.561283 22 C 8.038987 10.194137 4.881402 3.513952 9.270707 23 C 7.881971 10.123272 5.089519 2.593180 9.077239 24 C 6.922376 9.191463 4.239566 3.515749 8.125024 25 C 6.039193 8.263501 2.856004 4.837379 7.312747 26 C 3.643245 4.128040 4.446671 11.409490 4.248030 27 C 3.952118 4.385783 5.226630 11.642116 4.357477 28 C 4.918926 4.777876 6.574989 12.974514 5.004460 29 C 5.552608 4.951067 7.235638 14.029525 5.518917 30 C 5.332182 4.711061 6.699509 13.846437 5.424417 31 C 4.435197 4.291555 5.366327 12.599317 4.814524 32 H 2.100168 2.148739 6.885951 10.973619 1.081388 33 H 3.241929 2.153459 6.144768 12.585958 3.145405 34 H 3.443892 5.363328 2.010192 8.228217 4.680082 35 H 5.082798 5.897934 3.324712 10.952835 6.025154 36 H 7.347318 9.004023 3.354551 7.716394 8.599030 37 H 7.700595 9.645745 4.088898 5.638207 8.961926 38 H 8.930878 11.043918 5.844187 3.493941 10.136592 39 H 7.083654 9.357097 4.875632 3.497670 8.213514 40 H 5.453527 7.657769 2.495828 5.652341 6.713964 41 H 3.856478 4.717924 4.988229 10.872143 4.372495 42 H 6.461340 5.622914 8.310418 15.045034 6.277031 43 H 6.113331 5.232331 7.451140 14.734225 6.123190 44 H 3.296974 3.924173 3.825354 10.739000 4.120956 45 H 2.625371 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047696 2.957848 9.607866 6.689421 47 H 6.661498 7.842824 3.453825 10.519045 7.715660 48 H 5.895607 6.772262 4.157421 11.301403 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563971 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500155 2.483934 17 C 7.100243 4.665222 4.790984 3.907863 4.701208 18 C 6.752525 4.300293 4.268138 3.664742 4.344841 19 C 10.824860 8.918110 8.954650 8.915428 9.236509 20 C 7.604730 5.292655 5.291704 4.925257 5.461590 21 C 8.635640 6.386919 6.566385 6.147952 6.742717 22 C 9.596795 7.465775 7.634573 7.344874 7.855235 23 C 9.653682 7.627993 7.656015 7.542655 7.914030 24 C 8.744911 6.740535 6.597703 6.588671 6.859727 25 C 7.683109 5.526186 5.331795 5.225053 5.556329 26 C 3.246002 2.521869 1.519405 2.531644 3.014471 27 C 3.883238 3.605630 2.533142 3.606132 3.647278 28 C 4.445687 4.741536 3.805401 4.755037 4.661643 29 C 4.505435 5.089123 4.347359 5.119208 5.140532 30 C 3.956284 4.385211 3.843009 4.429215 4.714281 31 C 3.284798 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688181 4.728252 5.888663 34 H 4.666405 2.635005 1.925440 2.499081 3.044799 35 H 4.665938 2.759871 2.164427 1.094640 2.151881 36 H 7.970105 5.605941 5.843113 4.944191 5.711595 37 H 8.835373 6.575812 6.874484 6.320230 7.015886 38 H 10.448269 8.352273 8.609773 8.280079 8.829040 39 H 9.027950 7.177381 6.926029 7.062038 7.208183 40 H 7.096724 4.991544 4.581050 4.591885 4.798155 41 H 4.367046 3.856999 2.731054 3.843269 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107952 43 H 4.457035 5.054903 4.690579 5.111397 5.450631 44 H 2.659799 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170815 2.845065 4.221616 46 H 6.168475 4.191474 2.778791 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170568 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269871 1.424115 2.806148 24 C 5.537402 4.951560 3.761029 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716283 1.403406 26 C 3.852337 6.212165 5.755862 10.343489 6.781645 27 C 4.873577 7.236566 6.587200 10.638899 7.431945 28 C 6.124172 8.520644 7.937115 11.989097 8.813138 29 C 6.565298 8.951098 8.559979 13.004779 9.582455 30 C 5.851571 8.152258 7.944985 12.773383 9.095205 31 C 4.507566 6.787435 6.584072 11.507729 7.753432 32 H 7.057047 8.507907 7.740651 10.170747 8.059789 33 H 5.518747 7.246698 7.083313 11.545644 8.085255 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833329 2.705002 2.725785 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672603 3.409497 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905263 7.166947 6.337469 9.912356 7.000304 42 H 7.629593 10.017275 9.638269 14.034361 10.657042 43 H 6.491891 8.693151 8.630863 13.643547 9.852466 44 H 3.087391 4.704211 4.657569 9.628750 5.810780 45 H 2.635487 3.934286 3.485102 7.940276 4.364389 46 H 2.767035 4.827865 4.182985 8.539178 5.062357 47 H 2.709160 4.544883 4.408955 9.405561 5.572301 48 H 3.437284 5.731460 5.399260 10.211814 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426961 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786544 9.710290 9.469293 8.228962 7.124396 28 C 10.167529 11.096466 10.839083 9.581547 8.497251 29 C 10.895242 11.921837 11.793654 10.595614 9.433061 30 C 10.339413 11.460216 11.492284 10.391081 9.145836 31 C 8.975845 10.115790 10.201885 9.148841 7.875294 32 H 9.038101 9.613053 9.299432 8.348147 7.687474 33 H 9.095377 10.151499 10.316425 9.440593 8.298577 34 H 5.222339 6.105611 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898209 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873355 3.397384 2.142795 1.084555 41 H 8.376253 9.187215 8.812779 7.516664 6.511050 42 H 11.975129 12.993441 12.840456 11.623785 10.480673 43 H 11.045303 12.216955 12.334992 11.284166 10.008605 44 H 6.800198 7.975521 8.298642 7.513061 6.253808 45 H 5.387974 6.442660 6.650919 5.853925 4.671860 46 H 6.405685 7.389110 7.279688 6.133614 4.911916 47 H 6.747354 7.898612 8.070648 7.123011 5.823592 48 H 7.807942 8.906282 8.912276 7.802881 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386708 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385020 32 H 5.137270 5.033450 5.599906 6.218222 6.294823 33 H 3.331191 4.159329 4.558575 4.299046 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001685 4.064696 36 H 7.256384 8.307046 9.583872 9.977577 9.129076 37 H 8.385500 9.232231 10.594553 11.206643 10.528679 38 H 10.114413 10.744326 12.131003 12.924276 12.415008 39 H 8.172409 8.265990 9.571939 10.681428 10.616890 40 H 5.888071 6.165053 7.521653 8.513252 8.321521 41 H 2.148822 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198934 4.239025 45 H 3.452433 4.428801 5.662860 6.124074 5.460022 46 H 3.367961 3.681516 4.792440 5.532291 5.331661 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901838 4.280965 3.955185 31 32 33 34 35 31 C 0.000000 32 H 5.780010 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317583 5.221537 0.000000 35 H 2.806973 7.024715 4.436369 3.509413 0.000000 36 H 7.768307 9.359240 8.087264 5.301962 5.188678 37 H 9.148131 9.514223 9.191471 5.773452 6.829423 38 H 11.056751 10.465514 10.980441 7.143301 8.951946 39 H 9.446261 8.324579 9.793606 5.017468 8.071791 40 H 7.105984 7.098513 7.729703 2.723037 5.608295 41 H 3.368773 4.893387 4.849419 3.167186 4.476707 42 H 3.388084 6.892946 5.063738 6.928185 6.006459 43 H 2.136554 7.015323 3.761918 6.552818 4.547225 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700555 3.730984 2.411617 3.244077 46 H 4.338790 7.413633 6.377345 2.599426 3.061066 47 H 4.487575 8.574618 6.704550 3.878335 2.513375 48 H 3.170202 7.589855 5.745141 3.689988 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244652 7.448323 5.499929 42 H 11.038926 12.289241 14.000288 11.671776 9.542826 43 H 9.615554 11.148969 13.137812 11.564774 9.231447 44 H 5.563124 6.821612 8.796147 8.043345 5.808975 45 H 4.830384 5.587910 7.306127 6.369210 4.284221 46 H 5.851982 6.835933 8.407984 6.369381 4.053437 47 H 5.453082 6.920830 8.816594 7.552857 5.192768 48 H 6.739348 8.086655 9.892514 8.071557 5.697264 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624386 6.207605 4.699952 0.000000 45 H 4.469728 7.181296 6.132355 1.771868 0.000000 46 H 3.478384 6.493978 6.183939 4.677958 4.361586 47 H 4.837101 6.901371 6.074940 4.793385 4.918254 48 H 3.442177 5.181587 4.690905 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849955848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000001 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2634 41. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3088 1483. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000605 -0.000000408 0.000001517 2 9 -0.000001349 0.000000064 0.000001274 3 9 -0.000002742 0.000000751 -0.000000900 4 8 -0.000000487 0.000000154 -0.000000437 5 7 -0.000000470 0.000000053 -0.000000052 6 7 -0.000000311 0.000000189 -0.000000767 7 7 -0.000001001 0.000000253 -0.000000419 8 7 0.000000630 -0.000000139 0.000000219 9 7 0.000003568 -0.000000465 -0.000002067 10 6 -0.000000546 0.000000304 -0.000000890 11 6 -0.000000937 0.000000205 0.000000044 12 6 -0.000000208 0.000000060 0.000000353 13 6 -0.000000696 0.000000093 0.000000246 14 6 -0.000000415 0.000000042 0.000000712 15 6 -0.000000867 0.000000080 0.000000596 16 6 0.000000282 -0.000000206 0.000000809 17 6 0.000001350 -0.000000431 0.000001110 18 6 0.000001226 -0.000000359 0.000000334 19 6 0.000002953 -0.000000328 -0.000001820 20 6 0.000001742 -0.000000379 -0.000000126 21 6 0.000002460 -0.000000601 0.000000156 22 6 0.000003079 -0.000000653 -0.000000537 23 6 0.000002746 -0.000000474 -0.000001049 24 6 0.000002006 -0.000000294 -0.000001034 25 6 0.000001650 -0.000000258 -0.000000759 26 6 -0.000001383 0.000000334 0.000000235 27 6 -0.000001740 0.000000433 -0.000000342 28 6 -0.000002374 0.000000617 -0.000000394 29 6 -0.000002759 0.000000604 0.000000213 30 6 -0.000002367 0.000000408 0.000000774 31 6 -0.000001758 0.000000278 0.000000743 32 1 -0.000000567 0.000000352 -0.000001385 33 1 -0.000001099 0.000000166 0.000000609 34 1 -0.000000020 0.000000098 -0.000000430 35 1 -0.000000672 -0.000000039 0.000001228 36 1 0.000001815 -0.000000627 0.000001348 37 1 0.000002573 -0.000000658 0.000000515 38 1 0.000003409 -0.000000699 -0.000000420 39 1 0.000001824 -0.000000125 -0.000001763 40 1 0.000001044 -0.000000095 -0.000000887 41 1 -0.000001485 0.000000444 -0.000000774 42 1 -0.000003250 0.000000708 0.000000174 43 1 -0.000002600 0.000000392 0.000001200 44 1 -0.000000338 -0.000000071 0.000000866 45 1 0.000000252 -0.000000110 0.000000208 46 1 -0.000000682 0.000000134 0.000000135 47 1 -0.000000716 0.000000003 0.000000993 48 1 -0.000001368 0.000000204 0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003568 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000034 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 128 Trust test= 0.00D+00 RLast= 9.50D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00218 0.00314 0.00586 0.00606 Eigenvalues --- 0.00714 0.00805 0.00955 0.01306 0.01493 Eigenvalues --- 0.01773 0.01857 0.01869 0.01948 0.02001 Eigenvalues --- 0.02049 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02196 0.02207 0.02209 0.02218 0.02229 Eigenvalues --- 0.02242 0.02250 0.02271 0.02333 0.02432 Eigenvalues --- 0.02627 0.02933 0.03806 0.04377 0.04570 Eigenvalues --- 0.04972 0.05236 0.05318 0.05438 0.05597 Eigenvalues --- 0.05645 0.05830 0.06430 0.06820 0.07018 Eigenvalues --- 0.07787 0.08183 0.08626 0.09118 0.12380 Eigenvalues --- 0.12813 0.14814 0.15125 0.15395 0.15706 Eigenvalues --- 0.15888 0.15952 0.15996 0.16000 0.16018 Eigenvalues --- 0.16029 0.16051 0.16291 0.16397 0.18073 Eigenvalues --- 0.19170 0.19269 0.20310 0.20579 0.21497 Eigenvalues --- 0.22010 0.22182 0.22774 0.23073 0.23154 Eigenvalues --- 0.23561 0.23937 0.24758 0.24940 0.25008 Eigenvalues --- 0.25178 0.25409 0.26009 0.26519 0.26967 Eigenvalues --- 0.28644 0.28883 0.30316 0.30702 0.31259 Eigenvalues --- 0.32832 0.33515 0.33934 0.34390 0.34486 Eigenvalues --- 0.34594 0.34604 0.34826 0.35178 0.35361 Eigenvalues --- 0.35399 0.35477 0.35517 0.35534 0.35595 Eigenvalues --- 0.35863 0.35973 0.36084 0.36667 0.36956 Eigenvalues --- 0.38133 0.39214 0.39654 0.41716 0.42218 Eigenvalues --- 0.42714 0.43202 0.44225 0.45363 0.45657 Eigenvalues --- 0.45986 0.46659 0.47041 0.47202 0.48197 Eigenvalues --- 0.48869 0.49294 0.49428 0.49576 0.50467 Eigenvalues --- 0.51612 0.51817 0.52954 0.54620 0.57152 Eigenvalues --- 0.62014 0.62941 1.27358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-8.84141023D-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= 1.66996601D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000362 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 -0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.940637D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890275 8.119140 6.732518 2 9 0 -1.803775 10.940491 2.996051 3 9 0 2.389831 9.349993 -0.061223 4 8 0 1.184743 8.320883 4.460774 5 7 0 1.092979 11.284486 4.951488 6 7 0 2.380358 11.051878 5.318091 7 7 0 2.220244 12.969417 4.100022 8 7 0 -0.463666 7.306940 6.529714 9 7 0 3.539808 3.964043 12.103398 10 6 0 3.003846 12.093695 4.783387 11 6 0 1.024060 12.419383 4.223703 12 6 0 0.045829 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223251 14 6 0 -1.257234 8.303653 4.407637 15 6 0 -1.270193 7.079250 3.493596 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157582 7.392684 8.099642 18 6 0 -0.862687 7.023908 7.818930 19 6 0 2.790177 4.486662 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219876 10.101288 22 6 0 0.645796 5.601360 10.966850 23 6 0 1.875801 5.122802 10.486940 24 6 0 2.198795 5.276637 9.130308 25 6 0 1.304629 5.896003 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243581 9.251478 1.988599 28 6 0 1.342942 9.736415 0.693252 29 6 0 0.407538 10.602375 0.147272 30 6 0 -0.664469 10.996173 0.941095 31 6 0 -0.760945 10.509899 2.234351 32 1 0 4.070343 12.227342 4.902228 33 1 0 0.090699 12.798655 3.829355 34 1 0 1.032283 7.882797 5.316705 35 1 0 -2.099169 8.953713 4.149172 36 1 0 -2.714830 7.264423 9.016372 37 1 0 -1.179097 6.595651 10.492203 38 1 0 0.396909 5.487940 12.016532 39 1 0 3.148568 4.907447 8.758162 40 1 0 1.552445 6.009475 7.223281 41 1 0 1.997061 8.581107 2.381976 42 1 0 0.521072 10.960454 -0.869283 43 1 0 -1.421842 11.678350 0.572184 44 1 0 -0.907443 10.855145 5.170800 45 1 0 0.181781 9.945581 6.231837 46 1 0 -0.407540 6.442085 3.701688 47 1 0 -2.179264 6.492769 3.644796 48 1 0 -1.228692 7.381410 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806422 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390529 3.511873 5.527329 3.005355 0.000000 6 N 6.195251 4.786569 5.642120 3.102068 1.358620 7 N 7.521478 4.639830 5.517695 4.776115 2.198799 8 N 2.566949 5.242648 7.467059 2.832993 4.553550 9 N 9.351854 12.655769 13.353237 9.107036 10.522627 10 C 7.371355 5.257155 5.601354 4.200872 2.081944 11 C 6.333108 3.419196 5.444913 4.108494 1.349967 12 C 3.972751 2.954429 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883449 1.409422 2.497733 14 C 2.847093 3.040427 5.862305 2.442615 3.834663 15 C 3.767845 3.929560 5.584692 2.916127 5.039250 16 C 1.743192 4.193254 7.170870 2.972288 4.316165 17 C 1.712778 6.225653 9.545143 5.027331 5.968513 18 C 2.547732 6.283743 8.836649 4.141416 5.495396 19 C 8.185856 11.530427 12.433126 8.066908 9.504890 20 C 3.980545 7.573195 9.575704 4.831142 6.284408 21 C 4.689027 8.672845 10.953683 6.185116 7.344654 22 C 6.064040 9.901533 11.777619 7.072149 8.287489 23 C 6.766773 10.173407 11.375286 6.857110 8.319879 24 C 6.303004 9.258991 10.055495 5.665711 7.401325 25 C 4.991266 7.934452 9.086664 4.519701 6.333496 26 C 5.212536 2.375383 3.627741 2.352383 2.869704 27 C 6.393412 3.626858 2.350610 2.642181 3.596459 28 C 7.550393 4.080994 1.347045 4.027776 4.537795 29 C 7.772226 3.622122 2.354021 4.941210 4.900571 30 C 6.839013 2.350311 3.611551 4.792170 4.388052 31 C 5.521167 1.361283 4.067239 3.678920 3.379328 32 H 8.287189 6.308309 5.978220 4.876678 3.123476 33 H 6.261982 2.781402 5.684705 4.652533 2.134586 34 H 4.176942 4.772645 5.737396 0.973540 3.421776 35 H 2.827727 2.316081 6.167300 3.358816 4.033116 36 H 2.444855 7.112508 10.621201 6.089027 6.869032 37 H 4.402770 8.686780 11.475994 6.703901 7.605723 38 H 6.756448 10.767655 12.835862 8.107757 9.165113 39 H 7.133431 9.701817 9.904214 5.828868 7.706026 40 H 4.942601 7.310855 8.057560 3.620671 5.761761 41 H 6.559472 4.515543 2.591270 2.246993 3.837709 42 H 8.803280 4.510668 2.595920 5.984756 5.857768 43 H 7.264571 2.562312 4.511242 5.760903 5.065349 44 H 3.722406 2.353769 6.364870 3.362122 2.057698 45 H 3.608891 3.924613 6.695732 2.604273 2.064520 46 H 4.261739 4.762672 5.517311 2.577103 5.221341 47 H 3.561551 4.510442 6.540256 3.914635 5.947736 48 H 4.657981 3.647270 4.821307 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856035 6.720895 0.000000 9 N 9.880391 12.119903 7.633396 0.000000 10 C 1.326660 1.359378 6.163305 10.952674 0.000000 11 C 2.215242 1.322381 5.802421 11.828413 2.082996 12 C 2.447473 3.601515 3.330018 10.004803 3.473956 13 C 3.207064 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827249 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342598 6.713839 16 C 4.969038 6.487229 1.306935 8.894886 6.191882 17 C 6.459074 8.140165 2.311142 7.761823 7.728998 18 C 5.744222 7.660537 1.378913 6.863047 7.061681 19 C 8.941323 11.189127 6.481599 1.169066 10.067386 20 C 6.237575 8.344119 2.458080 5.399325 7.546453 21 C 7.286042 9.360430 3.740119 4.834659 8.561283 22 C 8.038989 10.194140 4.881402 3.513952 9.270708 23 C 7.881975 10.123277 5.089519 2.593180 9.077244 24 C 6.922383 9.191469 4.239566 3.515748 8.125030 25 C 6.039197 8.263506 2.856004 4.837378 7.312751 26 C 3.643244 4.128038 4.446671 11.409489 4.248029 27 C 3.952116 4.385779 5.226629 11.642113 4.357474 28 C 4.918924 4.777871 6.574988 12.974511 5.004457 29 C 5.552606 4.951063 7.235638 14.029523 5.518915 30 C 5.332182 4.711060 6.699509 13.846437 5.424417 31 C 4.435198 4.291556 5.366327 12.599318 4.814525 32 H 2.100168 2.148739 6.885950 10.973624 1.081388 33 H 3.241929 2.153459 6.144770 12.585965 3.145405 34 H 3.443891 5.363327 2.010191 8.228216 4.680080 35 H 5.082798 5.897934 3.324712 10.952835 6.025154 36 H 7.347316 9.004023 3.354551 7.716394 8.599029 37 H 7.700592 9.645745 4.088898 5.638207 8.961924 38 H 8.930879 11.043921 5.844187 3.493941 10.136592 39 H 7.083663 9.357105 4.875632 3.497669 8.213522 40 H 5.453533 7.657774 2.495828 5.652340 6.713969 41 H 3.856475 4.717919 4.988227 10.872138 4.372490 42 H 6.461339 5.622910 8.310417 15.045032 6.277029 43 H 6.113332 5.232331 7.451140 14.734226 6.123191 44 H 3.296974 3.924174 3.825356 10.739006 4.120956 45 H 2.625371 4.224163 2.732720 9.029417 3.830986 46 H 5.624529 7.047694 2.957847 9.607861 6.689419 47 H 6.661498 7.842823 3.453824 10.519040 7.715659 48 H 5.895607 6.772260 4.157421 11.301399 6.752252 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910350 2.515285 1.500156 2.483934 17 C 7.100244 4.665221 4.790983 3.907863 4.701209 18 C 6.752527 4.300294 4.268137 3.664742 4.344841 19 C 10.824867 8.918115 8.954650 8.915427 9.236506 20 C 7.604733 5.292657 5.291704 4.925257 5.461589 21 C 8.635642 6.386921 6.566385 6.147952 6.742716 22 C 9.596799 7.465778 7.634573 7.344874 7.855234 23 C 9.653688 7.627997 7.656016 7.542655 7.914028 24 C 8.744918 6.740541 6.597704 6.588671 6.859724 25 C 7.683114 5.526191 5.331797 5.225052 5.556326 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883234 3.605629 2.533141 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661644 29 C 4.505431 5.089122 4.347359 5.119209 5.140532 30 C 3.956283 4.385210 3.843009 4.429215 4.714280 31 C 3.284798 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114054 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044800 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970106 5.605941 5.843112 4.944191 5.711596 37 H 8.835374 6.575812 6.874483 6.320230 7.015887 38 H 10.448272 8.352275 8.609773 8.280079 8.829039 39 H 9.027958 7.177388 6.926031 7.062038 7.208179 40 H 7.096730 4.991550 4.581052 4.591884 4.798151 41 H 4.367041 3.856997 2.731054 3.843269 3.763803 42 H 5.321652 6.136785 5.430822 6.169834 6.107952 43 H 4.457035 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147528 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693982 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806148 24 C 5.537402 4.951560 3.761029 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852336 6.212164 5.755862 10.343488 6.781644 27 C 4.873576 7.236565 6.587199 10.638897 7.431943 28 C 6.124172 8.520643 7.937114 11.989095 8.813136 29 C 6.565298 8.951098 8.559978 13.004778 9.582454 30 C 5.851571 8.152258 7.944985 12.773383 9.095205 31 C 4.507566 6.787435 6.584072 11.507730 7.753432 32 H 7.057046 8.507904 7.740650 10.170752 8.059789 33 H 5.518748 7.246699 7.083315 11.545651 8.085259 34 H 2.499448 4.261478 3.254187 7.163655 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833329 2.705003 2.725786 4.580502 2.163291 38 H 6.867834 5.049307 4.643882 2.672602 3.409496 39 H 6.178501 5.896209 4.631602 2.673853 3.409480 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912353 7.000301 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491891 8.693151 8.630864 13.643548 9.852467 44 H 3.087392 4.704211 4.657571 9.628756 5.810783 45 H 2.635487 3.934285 3.485104 7.940282 4.364392 46 H 2.767035 4.827866 4.182985 8.539174 5.062356 47 H 2.709160 4.544884 4.408954 9.405556 5.572299 48 H 3.437284 5.731460 5.399260 10.211811 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469291 8.228961 7.124394 28 C 10.167527 11.096464 10.839082 9.581546 8.497249 29 C 10.895242 11.921836 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492285 10.391081 9.145836 31 C 8.975846 10.115790 10.201886 9.148842 7.875294 32 H 9.038100 9.613054 9.299436 8.348152 7.687478 33 H 9.095381 10.151504 10.316431 9.440600 8.298582 34 H 5.222337 6.105610 5.921185 4.764073 3.572307 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142795 1.084555 41 H 8.376250 9.187212 8.812776 7.516661 6.511047 42 H 11.975128 12.993440 12.840455 11.623784 10.480672 43 H 11.045304 12.216956 12.334993 11.284167 10.008606 44 H 6.800201 7.975525 8.298648 7.513067 6.253813 45 H 5.387976 6.442663 6.650925 5.853932 4.671866 46 H 6.405684 7.389108 7.279684 6.133610 4.911913 47 H 6.747353 7.898610 8.070644 7.123007 5.823589 48 H 7.807941 8.906280 8.912273 7.802878 6.527030 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385020 32 H 5.137269 5.033447 5.599904 6.218221 6.294824 33 H 3.331189 4.159325 4.558571 4.299042 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001687 4.064697 36 H 7.256383 8.307045 9.583872 9.977577 9.129076 37 H 8.385499 9.232229 10.594551 11.206642 10.528679 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172410 8.265989 9.571938 10.681427 10.616891 40 H 5.888072 6.165053 7.521652 8.513251 8.321521 41 H 2.148822 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162338 5.134611 5.198933 4.239024 45 H 3.452433 4.428800 5.662859 6.124074 5.460021 46 H 3.367960 3.681516 4.792440 5.532290 5.331660 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280966 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780011 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429247 5.317581 5.221536 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768307 9.359237 8.087266 5.301960 5.188678 37 H 9.148131 9.514220 9.191473 5.773450 6.829424 38 H 11.056752 10.465513 10.980445 7.143299 8.951946 39 H 9.446263 8.324587 9.793614 5.017470 8.071791 40 H 7.105984 7.098519 7.729709 2.723039 5.608295 41 H 3.368773 4.893383 4.849416 3.167185 4.476708 42 H 3.388084 6.892944 5.063734 6.928185 6.006460 43 H 2.136554 7.015324 3.761918 6.552818 4.547226 44 H 2.960303 5.170437 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244076 46 H 4.338788 7.413632 6.377344 2.599427 3.061066 47 H 4.487573 8.574617 6.704550 3.878336 2.513375 48 H 3.170200 7.589854 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448321 5.499927 42 H 11.038926 12.289241 14.000287 11.671775 9.542825 43 H 9.615555 11.148970 13.137813 11.564775 9.231448 44 H 5.563125 6.821614 8.796151 8.043352 5.808980 45 H 4.830383 5.587909 7.306130 6.369218 4.284229 46 H 5.851982 6.835933 8.407982 6.369376 4.053432 47 H 5.453083 6.920831 8.816593 7.552851 5.192763 48 H 6.739348 8.086655 9.892513 8.071553 5.697261 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699952 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493978 6.183937 4.677958 4.361587 47 H 4.837102 6.901372 6.074939 4.793385 4.918254 48 H 3.442179 5.181587 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420622 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5851172395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 290. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2607 499. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000607 -0.000000351 0.000001547 2 9 -0.000001373 0.000000125 0.000001305 3 9 -0.000002686 0.000000759 -0.000000933 4 8 -0.000000449 0.000000194 -0.000000422 5 7 -0.000000438 0.000000063 -0.000000015 6 7 -0.000000361 0.000000157 -0.000000684 7 7 -0.000000866 0.000000317 -0.000000397 8 7 0.000000561 -0.000000215 0.000000300 9 7 0.000003455 -0.000000415 -0.000002139 10 6 -0.000000663 0.000000385 -0.000000987 11 6 -0.000000869 0.000000118 0.000000176 12 6 -0.000000242 0.000000003 0.000000302 13 6 -0.000000599 0.000000153 0.000000162 14 6 -0.000000555 -0.000000033 0.000000715 15 6 -0.000000815 0.000000101 0.000000638 16 6 0.000000326 -0.000000224 0.000000837 17 6 0.000001328 -0.000000527 0.000001098 18 6 0.000001271 -0.000000251 0.000000241 19 6 0.000003388 -0.000000581 -0.000001469 20 6 0.000001671 -0.000000344 -0.000000066 21 6 0.000002425 -0.000000584 0.000000161 22 6 0.000002933 -0.000000593 -0.000000505 23 6 0.000002561 -0.000000353 -0.000001162 24 6 0.000002060 -0.000000290 -0.000001196 25 6 0.000001668 -0.000000275 -0.000000847 26 6 -0.000001460 0.000000260 0.000000196 27 6 -0.000001705 0.000000432 -0.000000344 28 6 -0.000002449 0.000000616 -0.000000363 29 6 -0.000002783 0.000000611 0.000000197 30 6 -0.000002360 0.000000393 0.000000772 31 6 -0.000001687 0.000000294 0.000000700 32 1 -0.000000551 0.000000337 -0.000001416 33 1 -0.000001182 0.000000172 0.000000544 34 1 -0.000000022 0.000000032 -0.000000380 35 1 -0.000000673 -0.000000043 0.000001220 36 1 0.000001812 -0.000000626 0.000001344 37 1 0.000002566 -0.000000657 0.000000502 38 1 0.000003397 -0.000000707 -0.000000375 39 1 0.000001893 -0.000000141 -0.000001779 40 1 0.000001037 -0.000000086 -0.000000886 41 1 -0.000001484 0.000000471 -0.000000815 42 1 -0.000003245 0.000000702 0.000000182 43 1 -0.000002602 0.000000395 0.000001194 44 1 -0.000000305 -0.000000064 0.000000848 45 1 0.000000268 -0.000000086 0.000000250 46 1 -0.000000693 0.000000135 0.000000132 47 1 -0.000000735 0.000000003 0.000000999 48 1 -0.000001375 0.000000218 0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003455 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000028 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 129 Trust test= 0.00D+00 RLast= 8.71D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 ITU= 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00218 0.00314 0.00586 0.00607 Eigenvalues --- 0.00715 0.00806 0.00957 0.01313 0.01492 Eigenvalues --- 0.01773 0.01858 0.01869 0.01948 0.02001 Eigenvalues --- 0.02049 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02196 0.02207 0.02209 0.02218 0.02229 Eigenvalues --- 0.02242 0.02250 0.02271 0.02336 0.02433 Eigenvalues --- 0.02632 0.02934 0.03804 0.04374 0.04568 Eigenvalues --- 0.04971 0.05238 0.05314 0.05437 0.05598 Eigenvalues --- 0.05645 0.05830 0.06432 0.06827 0.07005 Eigenvalues --- 0.07791 0.08181 0.08626 0.09123 0.12380 Eigenvalues --- 0.12805 0.14813 0.15142 0.15394 0.15702 Eigenvalues --- 0.15885 0.15950 0.15997 0.15999 0.16017 Eigenvalues --- 0.16028 0.16051 0.16293 0.16398 0.18068 Eigenvalues --- 0.19132 0.19273 0.20310 0.20580 0.21496 Eigenvalues --- 0.21994 0.22175 0.22769 0.23076 0.23160 Eigenvalues --- 0.23559 0.23940 0.24738 0.24939 0.25005 Eigenvalues --- 0.25176 0.25399 0.26016 0.26517 0.26958 Eigenvalues --- 0.28643 0.28856 0.30312 0.30654 0.31231 Eigenvalues --- 0.32790 0.33523 0.33911 0.34389 0.34487 Eigenvalues --- 0.34596 0.34621 0.34820 0.35157 0.35359 Eigenvalues --- 0.35400 0.35475 0.35517 0.35533 0.35582 Eigenvalues --- 0.35869 0.35969 0.36074 0.36665 0.36961 Eigenvalues --- 0.38101 0.39212 0.39562 0.41743 0.42217 Eigenvalues --- 0.42676 0.43217 0.44213 0.45353 0.45662 Eigenvalues --- 0.45971 0.46660 0.47049 0.47204 0.48197 Eigenvalues --- 0.48857 0.49353 0.49450 0.49657 0.50467 Eigenvalues --- 0.51612 0.51818 0.52952 0.54629 0.57141 Eigenvalues --- 0.61982 0.62940 1.27380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-6.39847760D-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= 1.67085594D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000438 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 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D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.061665D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119137 6.732516 2 9 0 -1.803772 10.940495 2.996054 3 9 0 2.389827 9.349992 -0.061227 4 8 0 1.184742 8.320881 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051874 5.318093 7 7 0 2.220249 12.969415 4.100027 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539811 3.964054 12.103403 10 6 0 3.003850 12.093691 4.783391 11 6 0 1.024065 12.419381 4.223707 12 6 0 0.045830 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303653 4.407636 15 6 0 -1.270195 7.079251 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157585 7.392679 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790180 4.486670 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219873 10.101287 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875802 5.122807 10.486942 24 6 0 2.198798 5.276644 9.130310 25 6 0 1.304631 5.896007 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988596 28 6 0 1.342939 9.736414 0.693249 29 6 0 0.407535 10.602376 0.147271 30 6 0 -0.664470 10.996175 0.941097 31 6 0 -0.760945 10.509901 2.234352 32 1 0 4.070347 12.227336 4.902232 33 1 0 0.090703 12.798654 3.829358 34 1 0 1.032282 7.882794 5.316701 35 1 0 -2.099169 8.953714 4.149172 36 1 0 -2.714832 7.264417 9.016370 37 1 0 -1.179101 6.595644 10.492200 38 1 0 0.396906 5.487938 12.016531 39 1 0 3.148573 4.907458 8.758165 40 1 0 1.552449 6.009481 7.223282 41 1 0 1.997058 8.581104 2.381972 42 1 0 0.521069 10.960455 -0.869284 43 1 0 -1.421842 11.678355 0.572187 44 1 0 -0.907441 10.855144 5.170801 45 1 0 0.181782 9.945577 6.231837 46 1 0 -0.407543 6.442085 3.701685 47 1 0 -2.179267 6.492771 3.644794 48 1 0 -1.228695 7.381412 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235446 4.791636 0.000000 5 N 5.390531 3.511872 5.527332 3.005355 0.000000 6 N 6.195253 4.786569 5.642125 3.102068 1.358620 7 N 7.521481 4.639830 5.517700 4.776116 2.198799 8 N 2.566950 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655766 13.353240 9.107036 10.522619 10 C 7.371357 5.257154 5.601360 4.200873 2.081944 11 C 6.333111 3.419195 5.444917 4.108494 1.349967 12 C 3.972753 2.954428 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767844 3.929562 5.584691 2.916127 5.039250 16 C 1.743192 4.193255 7.170871 2.972288 4.316165 17 C 1.712778 6.225654 9.545144 5.027332 5.968515 18 C 2.547732 6.283743 8.836650 4.141417 5.495395 19 C 8.185857 11.530425 12.433129 8.066908 9.504882 20 C 3.980545 7.573194 9.575706 4.831142 6.284405 21 C 4.689027 8.672845 10.953685 6.185118 7.344652 22 C 6.064040 9.901532 11.777622 7.072150 8.287485 23 C 6.766773 10.173405 11.375288 6.857110 8.319872 24 C 6.303004 9.258989 10.055497 5.665710 7.401317 25 C 4.991267 7.934450 9.086666 4.519701 6.333489 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027777 4.537798 29 C 7.772226 3.622122 2.354021 4.941210 4.900574 30 C 6.839014 2.350311 3.611551 4.792171 4.388054 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287191 6.308309 5.978226 4.876679 3.123476 33 H 6.261984 2.781400 5.684707 4.652532 2.134586 34 H 4.176944 4.772646 5.737396 0.973540 3.421776 35 H 2.827727 2.316083 6.167299 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089029 6.869034 37 H 4.402769 8.686780 11.475997 6.703904 7.605724 38 H 6.756448 10.767654 12.835865 8.107758 9.165110 39 H 7.133432 9.701814 9.904216 5.828866 7.706015 40 H 4.942602 7.310854 8.057561 3.620668 5.761753 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803280 4.510668 2.595920 5.984756 5.857772 43 H 7.264571 2.562312 4.511242 5.760903 5.065350 44 H 3.722409 2.353767 6.364870 3.362122 2.057698 45 H 3.608893 3.924612 6.695733 2.604274 2.064520 46 H 4.261738 4.762674 5.517310 2.577103 5.221341 47 H 3.561549 4.510445 6.540254 3.914635 5.947737 48 H 4.657979 3.647272 4.821306 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880382 12.119892 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952663 0.000000 11 C 2.215242 1.322381 5.802419 11.828404 2.082995 12 C 2.447473 3.601515 3.330017 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053287 5.715104 15 C 5.695357 6.873499 3.149659 10.342602 6.713840 16 C 4.969038 6.487230 1.306935 8.894886 6.191883 17 C 6.459076 8.140167 2.311142 7.761823 7.728999 18 C 5.744221 7.660536 1.378913 6.863047 7.061680 19 C 8.941313 11.189117 6.481599 1.169066 10.067376 20 C 6.237571 8.344116 2.458080 5.399326 7.546450 21 C 7.286040 9.360428 3.740119 4.834658 8.561281 22 C 8.038985 10.194135 4.881402 3.513952 9.270704 23 C 7.881967 10.123269 5.089519 2.593180 9.077235 24 C 6.922372 9.191459 4.239566 3.515749 8.125019 25 C 6.039189 8.263498 2.856004 4.837379 7.312743 26 C 3.643247 4.128040 4.446671 11.409489 4.248031 27 C 3.952120 4.385783 5.226629 11.642115 4.357479 28 C 4.918928 4.777876 6.574989 12.974513 5.004462 29 C 5.552611 4.951068 7.235638 14.029524 5.518920 30 C 5.332185 4.711064 6.699509 13.846436 5.424421 31 C 4.435199 4.291557 5.366327 12.599317 4.814527 32 H 2.100168 2.148738 6.885949 10.973612 1.081388 33 H 3.241929 2.153459 6.144768 12.585957 3.145405 34 H 3.443891 5.363327 2.010191 8.228216 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347318 9.004024 3.354551 7.716394 8.599030 37 H 7.700593 9.645746 4.088898 5.638207 8.961925 38 H 8.930876 11.043917 5.844187 3.493941 10.136589 39 H 7.083650 9.357093 4.875632 3.497670 8.213508 40 H 5.453523 7.657765 2.495828 5.652341 6.713959 41 H 3.856479 4.717923 4.988228 10.872141 4.372495 42 H 6.461343 5.622916 8.310418 15.045034 6.277034 43 H 6.113334 5.232334 7.451141 14.734225 6.123193 44 H 3.296974 3.924174 3.825355 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047695 2.957848 9.607867 6.689420 47 H 6.661498 7.842825 3.453825 10.519046 7.715660 48 H 5.895608 6.772262 4.157422 11.301404 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563971 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910350 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790985 3.907863 4.701208 18 C 6.752525 4.300294 4.268138 3.664742 4.344841 19 C 10.824858 8.918110 8.954649 8.915428 9.236510 20 C 7.604729 5.292655 5.291704 4.925258 5.461590 21 C 8.635640 6.386920 6.566385 6.147953 6.742717 22 C 9.596795 7.465776 7.634573 7.344875 7.855236 23 C 9.653681 7.627993 7.656015 7.542655 7.914031 24 C 8.744909 6.740535 6.597703 6.588671 6.859728 25 C 7.683107 5.526186 5.331795 5.225053 5.556330 26 C 3.246002 2.521869 1.519405 2.531644 3.014471 27 C 3.883236 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741536 3.805401 4.755037 4.661643 29 C 4.505435 5.089123 4.347359 5.119209 5.140532 30 C 3.956286 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970108 5.605942 5.843114 4.944191 5.711595 37 H 8.835375 6.575813 6.874485 6.320231 7.015886 38 H 10.448269 8.352273 8.609773 8.280079 8.829041 39 H 9.027947 7.177380 6.926028 7.062038 7.208184 40 H 7.096722 4.991543 4.581049 4.591885 4.798156 41 H 4.367044 3.856999 2.731054 3.843269 3.763802 42 H 5.321656 6.136786 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806148 24 C 5.537403 4.951561 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587200 10.638898 7.431945 28 C 6.124172 8.520644 7.937115 11.989096 8.813137 29 C 6.565298 8.951098 8.559979 13.004779 9.582455 30 C 5.851571 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507729 7.753432 32 H 7.057046 8.507906 7.740649 10.170741 8.059786 33 H 5.518748 7.246700 7.083314 11.545643 8.085256 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705002 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905263 7.166947 6.337469 9.912355 7.000303 42 H 7.629593 10.017275 9.638269 14.034360 10.657042 43 H 6.491892 8.693152 8.630864 13.643547 9.852467 44 H 3.087393 4.704213 4.657571 9.628751 5.810781 45 H 2.635486 3.934287 3.485103 7.940276 4.364389 46 H 2.767035 4.827865 4.182985 8.539179 5.062358 47 H 2.709160 4.544882 4.408954 9.405561 5.572301 48 H 3.437284 5.731459 5.399260 10.211815 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953351 6.729251 27 C 8.786544 9.710290 9.469292 8.228962 7.124395 28 C 10.167529 11.096465 10.839083 9.581547 8.497250 29 C 10.895243 11.921837 11.793654 10.595614 9.433061 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975846 10.115790 10.201885 9.148841 7.875294 32 H 9.038098 9.613049 9.299427 8.348141 7.687469 33 H 9.095379 10.151500 10.316424 9.440592 8.298576 34 H 5.222339 6.105611 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376253 9.187214 8.812778 7.516663 6.511049 42 H 11.975129 12.993441 12.840455 11.623784 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800200 7.975523 8.298643 7.513061 6.253809 45 H 5.387975 6.442661 6.650919 5.853925 4.671860 46 H 6.405686 7.389110 7.279689 6.133615 4.911918 47 H 6.747354 7.898613 8.070649 7.123012 5.823593 48 H 7.807942 8.906282 8.912277 7.802882 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137272 5.033452 5.599909 6.218226 6.294827 33 H 3.331190 4.159326 4.558573 4.299044 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385500 9.232231 10.594553 11.206644 10.528680 38 H 10.114413 10.744326 12.131003 12.924276 12.415009 39 H 8.172408 8.265989 9.571938 10.681427 10.616889 40 H 5.888070 6.165052 7.521652 8.513251 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162338 5.134611 5.198933 4.239024 45 H 3.452433 4.428801 5.662861 6.124075 5.460022 46 H 3.367960 3.681515 4.792439 5.532290 5.331660 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901838 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780013 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317582 5.221536 0.000000 35 H 2.806973 7.024716 4.436370 3.509413 0.000000 36 H 7.768308 9.359239 8.087267 5.301962 5.188678 37 H 9.148132 9.514221 9.191474 5.773452 6.829423 38 H 11.056752 10.465510 10.980442 7.143301 8.951946 39 H 9.446261 8.324572 9.793604 5.017468 8.071791 40 H 7.105983 7.098508 7.729702 2.723036 5.608295 41 H 3.368773 4.893388 4.849417 3.167186 4.476707 42 H 3.388084 6.892950 5.063736 6.928185 6.006459 43 H 2.136554 7.015327 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411618 3.244075 46 H 4.338789 7.413632 6.377344 2.599426 3.061066 47 H 4.487574 8.574618 6.704550 3.878335 2.513375 48 H 3.170201 7.589856 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448322 5.499928 42 H 11.038927 12.289242 14.000288 11.671775 9.542825 43 H 9.615555 11.148970 13.137812 11.564773 9.231447 44 H 5.563127 6.821615 8.796149 8.043345 5.808975 45 H 4.830385 5.587911 7.306128 6.369209 4.284221 46 H 5.851982 6.835933 8.407984 6.369383 4.053438 47 H 5.453081 6.920830 8.816594 7.552858 5.192769 48 H 6.739348 8.086655 9.892515 8.071559 5.697265 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469729 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493978 6.183938 4.677958 4.361586 47 H 4.837101 6.901371 6.074939 4.793385 4.918254 48 H 3.442178 5.181587 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849473133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000001 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3118 784. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2375 1652. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000565 -0.000000396 0.000001527 2 9 -0.000001337 0.000000057 0.000001265 3 9 -0.000002733 0.000000747 -0.000000908 4 8 -0.000000478 0.000000151 -0.000000442 5 7 -0.000000414 0.000000024 -0.000000032 6 7 -0.000000333 0.000000193 -0.000000773 7 7 -0.000000947 0.000000238 -0.000000400 8 7 0.000000601 -0.000000139 0.000000262 9 7 0.000003524 -0.000000432 -0.000002110 10 6 -0.000000564 0.000000322 -0.000000906 11 6 -0.000000994 0.000000222 0.000000023 12 6 -0.000000199 0.000000078 0.000000368 13 6 -0.000000715 0.000000089 0.000000256 14 6 -0.000000409 0.000000047 0.000000686 15 6 -0.000000868 0.000000080 0.000000592 16 6 0.000000341 -0.000000240 0.000000839 17 6 0.000001369 -0.000000439 0.000001122 18 6 0.000001251 -0.000000351 0.000000271 19 6 0.000003213 -0.000000510 -0.000001576 20 6 0.000001712 -0.000000368 -0.000000118 21 6 0.000002424 -0.000000576 0.000000119 22 6 0.000002945 -0.000000600 -0.000000495 23 6 0.000002660 -0.000000417 -0.000001127 24 6 0.000002046 -0.000000280 -0.000001175 25 6 0.000001612 -0.000000229 -0.000000802 26 6 -0.000001380 0.000000332 0.000000224 27 6 -0.000001732 0.000000431 -0.000000348 28 6 -0.000002383 0.000000620 -0.000000378 29 6 -0.000002759 0.000000604 0.000000210 30 6 -0.000002371 0.000000404 0.000000791 31 6 -0.000001784 0.000000298 0.000000745 32 1 -0.000000571 0.000000349 -0.000001382 33 1 -0.000001104 0.000000167 0.000000608 34 1 -0.000000025 0.000000095 -0.000000423 35 1 -0.000000675 -0.000000035 0.000001228 36 1 0.000001818 -0.000000626 0.000001345 37 1 0.000002584 -0.000000663 0.000000506 38 1 0.000003409 -0.000000708 -0.000000380 39 1 0.000001856 -0.000000139 -0.000001769 40 1 0.000001041 -0.000000096 -0.000000874 41 1 -0.000001488 0.000000445 -0.000000776 42 1 -0.000003248 0.000000707 0.000000169 43 1 -0.000002599 0.000000391 0.000001197 44 1 -0.000000346 -0.000000072 0.000000866 45 1 0.000000249 -0.000000114 0.000000203 46 1 -0.000000680 0.000000130 0.000000135 47 1 -0.000000718 0.000000004 0.000000995 48 1 -0.000001368 0.000000206 0.000000641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003524 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000022 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 130 Trust test= 0.00D+00 RLast= 9.82D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 ITU= -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00218 0.00315 0.00585 0.00605 Eigenvalues --- 0.00714 0.00805 0.00954 0.01303 0.01492 Eigenvalues --- 0.01772 0.01858 0.01870 0.01947 0.02000 Eigenvalues --- 0.02049 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02196 0.02207 0.02209 0.02219 0.02229 Eigenvalues --- 0.02242 0.02250 0.02271 0.02334 0.02432 Eigenvalues --- 0.02629 0.02935 0.03807 0.04376 0.04573 Eigenvalues --- 0.04972 0.05238 0.05313 0.05437 0.05598 Eigenvalues --- 0.05645 0.05829 0.06445 0.06826 0.07020 Eigenvalues --- 0.07789 0.08184 0.08620 0.09125 0.12375 Eigenvalues --- 0.12810 0.14809 0.15146 0.15398 0.15699 Eigenvalues --- 0.15880 0.15948 0.15994 0.15998 0.16014 Eigenvalues --- 0.16027 0.16051 0.16296 0.16399 0.18051 Eigenvalues --- 0.19157 0.19272 0.20293 0.20580 0.21494 Eigenvalues --- 0.21982 0.22175 0.22766 0.23079 0.23182 Eigenvalues --- 0.23561 0.23943 0.24747 0.24944 0.25013 Eigenvalues --- 0.25178 0.25372 0.26019 0.26525 0.26963 Eigenvalues --- 0.28662 0.28842 0.30326 0.30601 0.31264 Eigenvalues --- 0.32756 0.33515 0.33909 0.34392 0.34487 Eigenvalues --- 0.34597 0.34637 0.34824 0.35155 0.35357 Eigenvalues --- 0.35400 0.35469 0.35518 0.35532 0.35569 Eigenvalues --- 0.35894 0.35970 0.36085 0.36661 0.36968 Eigenvalues --- 0.38061 0.39220 0.39590 0.41756 0.42223 Eigenvalues --- 0.42664 0.43215 0.44202 0.45354 0.45664 Eigenvalues --- 0.45962 0.46659 0.47056 0.47206 0.48204 Eigenvalues --- 0.48861 0.49380 0.49462 0.49794 0.50483 Eigenvalues --- 0.51629 0.51816 0.52989 0.54622 0.57197 Eigenvalues --- 0.61963 0.62940 1.27424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-4.92873052D-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= 1.67078053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000303 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 -0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A23 1.86419 -0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 0.00000 0.00000 -0.00000 -0.00000 2.13953 A41 2.15658 -0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A43 2.10245 0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 -0.00000 0.00000 -0.00000 -0.00000 2.20323 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 -0.00000 0.00000 0.00000 0.00000 2.11139 A52 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 0.00000 0.00000 0.00000 0.00000 2.09263 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A57 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A59 2.08829 0.00000 0.00000 -0.00000 -0.00000 2.08829 A60 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 -0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A67 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 0.00000 0.00000 -0.00000 -0.00000 2.12065 A78 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 -0.00000 0.00000 -0.00000 -0.00000 2.12053 A80 2.08295 -0.00000 0.00000 0.00000 0.00000 2.08295 A81 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A82 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 A83 2.15122 -0.00000 0.00000 -0.00000 -0.00000 2.15122 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D3 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D4 -3.12078 0.00000 0.00000 0.00000 0.00000 -3.12077 D5 1.21597 0.00000 0.00000 -0.00000 -0.00000 1.21597 D6 -0.88239 -0.00000 0.00000 -0.00000 -0.00000 -0.88240 D7 -2.97685 -0.00000 0.00000 -0.00000 -0.00000 -2.97685 D8 0.01038 0.00000 0.00000 0.00000 0.00000 0.01038 D9 3.04117 0.00000 0.00000 0.00000 0.00000 3.04117 D10 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D11 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D12 -3.03408 -0.00000 0.00000 0.00000 0.00000 -3.03408 D13 0.12438 0.00000 0.00000 0.00000 0.00000 0.12438 D14 -1.35391 0.00000 0.00000 -0.00000 -0.00000 -1.35391 D15 2.79310 0.00000 0.00000 -0.00000 -0.00000 2.79310 D16 0.75411 -0.00000 0.00000 -0.00000 -0.00000 0.75410 D17 1.65460 0.00000 0.00000 -0.00000 -0.00000 1.65459 D18 -0.48157 0.00000 0.00000 -0.00000 -0.00000 -0.48158 D19 -2.52057 -0.00000 0.00000 -0.00000 -0.00000 -2.52057 D20 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D21 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D22 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D23 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D24 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D25 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D26 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D27 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D28 0.00824 -0.00000 0.00000 -0.00000 -0.00000 0.00824 D29 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0.00000 0.00000 0.00000 0.00000 -3.12288 D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.655969D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732518 2 9 0 -1.803776 10.940491 2.996050 3 9 0 2.389831 9.349993 -0.061223 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092980 11.284485 4.951489 6 7 0 2.380358 11.051876 5.318093 7 7 0 2.220248 12.969415 4.100023 8 7 0 -0.463667 7.306941 6.529714 9 7 0 3.539811 3.964047 12.103399 10 6 0 3.003848 12.093693 4.783390 11 6 0 1.024064 12.419381 4.223703 12 6 0 0.045828 10.324108 5.215891 13 6 0 0.056652 9.131727 4.223251 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270195 7.079252 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157584 7.392681 8.099642 18 6 0 -0.862688 7.023908 7.818929 19 6 0 2.790179 4.486664 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219874 10.101288 22 6 0 0.645796 5.601359 10.966849 23 6 0 1.875802 5.122804 10.486940 24 6 0 2.198797 5.276640 9.130308 25 6 0 1.304631 5.896006 8.273029 26 6 0 0.169395 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988599 28 6 0 1.342942 9.736414 0.693252 29 6 0 0.407538 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070345 12.227338 4.902233 33 1 0 0.090703 12.798654 3.829353 34 1 0 1.032281 7.882798 5.316704 35 1 0 -2.099170 8.953714 4.149173 36 1 0 -2.714831 7.264419 9.016372 37 1 0 -1.179098 6.595647 10.492202 38 1 0 0.396908 5.487938 12.016531 39 1 0 3.148571 4.907452 8.758163 40 1 0 1.552447 6.009478 7.223281 41 1 0 1.997060 8.581107 2.381977 42 1 0 0.521072 10.960453 -0.869283 43 1 0 -1.421842 11.678350 0.572183 44 1 0 -0.907443 10.855147 5.170799 45 1 0 0.181779 9.945581 6.231837 46 1 0 -0.407542 6.442086 3.701686 47 1 0 -2.179266 6.492771 3.644796 48 1 0 -1.228695 7.381412 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390531 3.511875 5.527329 3.005355 0.000000 6 N 6.195252 4.786572 5.642122 3.102067 1.358620 7 N 7.521481 4.639833 5.517694 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553548 9 N 9.351854 12.655769 13.353236 9.107035 10.522624 10 C 7.371356 5.257157 5.601356 4.200871 2.081944 11 C 6.333112 3.419199 5.444911 4.108492 1.349967 12 C 3.972753 2.954429 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883449 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972287 4.316165 17 C 1.712778 6.225655 9.545143 5.027331 5.968515 18 C 2.547732 6.283744 8.836648 4.141415 5.495395 19 C 8.185857 11.530427 12.433125 8.066908 9.504887 20 C 3.980545 7.573196 9.575704 4.831141 6.284407 21 C 4.689027 8.672846 10.953683 6.185117 7.344654 22 C 6.064040 9.901534 11.777619 7.072149 8.287488 23 C 6.766773 10.173407 11.375285 6.857110 8.319877 24 C 6.303004 9.258991 10.055494 5.665710 7.401322 25 C 4.991266 7.934452 9.086663 4.519700 6.333493 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642180 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772227 3.622122 2.354022 4.941209 4.900572 30 C 6.839015 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287190 6.308312 5.978222 4.876677 3.123476 33 H 6.261987 2.781404 5.684702 4.652531 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316081 6.167301 3.358816 4.033116 36 H 2.444855 7.112510 10.621202 6.089027 6.869034 37 H 4.402770 8.686782 11.475995 6.703902 7.605724 38 H 6.756448 10.767656 12.835862 8.107757 9.165113 39 H 7.133432 9.701816 9.904213 5.828867 7.706021 40 H 4.942602 7.310855 8.057559 3.620669 5.761757 41 H 6.559473 4.515543 2.591270 2.246993 3.837708 42 H 8.803281 4.510668 2.595920 5.984755 5.857769 43 H 7.264572 2.562312 4.511242 5.760903 5.065351 44 H 3.722410 2.353769 6.364869 3.362122 2.057698 45 H 3.608893 3.924613 6.695732 2.604274 2.064520 46 H 4.261738 4.762672 5.517310 2.577103 5.221341 47 H 3.561549 4.510442 6.540256 3.914635 5.947736 48 H 4.657980 3.647268 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856032 6.720894 0.000000 9 N 9.880386 12.119898 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952667 0.000000 11 C 2.215242 1.322381 5.802420 11.828410 2.082996 12 C 2.447473 3.601515 3.330018 10.004802 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342600 6.713839 16 C 4.969038 6.487230 1.306935 8.894886 6.191882 17 C 6.459074 8.140167 2.311142 7.761824 7.728998 18 C 5.744220 7.660536 1.378913 6.863047 7.061679 19 C 8.941317 11.189122 6.481599 1.169066 10.067380 20 C 6.237572 8.344117 2.458080 5.399326 7.546450 21 C 7.286040 9.360429 3.740119 4.834659 8.561281 22 C 8.038986 10.194138 4.881402 3.513952 9.270705 23 C 7.881970 10.123273 5.089519 2.593180 9.077239 24 C 6.922377 9.191464 4.239566 3.515748 8.125023 25 C 6.039192 8.263501 2.856004 4.837378 7.312745 26 C 3.643246 4.128038 4.446670 11.409489 4.248030 27 C 3.952118 4.385778 5.226628 11.642112 4.357475 28 C 4.918926 4.777871 6.574988 12.974510 5.004459 29 C 5.552609 4.951065 7.235638 14.029523 5.518918 30 C 5.332185 4.711063 6.699509 13.846436 5.424421 31 C 4.435200 4.291558 5.366327 12.599318 4.814528 32 H 2.100168 2.148739 6.885947 10.973615 1.081388 33 H 3.241929 2.153459 6.144770 12.585963 3.145405 34 H 3.443889 5.363325 2.010190 8.228216 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347316 9.004025 3.354551 7.716394 8.599029 37 H 7.700591 9.645746 4.088898 5.638207 8.961923 38 H 8.930876 11.043919 5.844187 3.493941 10.136590 39 H 7.083656 9.357098 4.875632 3.497669 8.213514 40 H 5.453527 7.657768 2.495828 5.652341 6.713963 41 H 3.856475 4.717918 4.988226 10.872138 4.372490 42 H 6.461341 5.622912 8.310417 15.045031 6.277032 43 H 6.113335 5.232335 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825357 10.739007 4.120956 45 H 2.625370 4.224163 2.732719 9.029417 3.830986 46 H 5.624529 7.047693 2.957848 9.607864 6.689419 47 H 6.661498 7.842824 3.453825 10.519042 7.715659 48 H 5.895608 6.772261 4.157422 11.301402 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100246 4.665223 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824864 8.918115 8.954650 8.915428 9.236508 20 C 7.604732 5.292658 5.291704 4.925257 5.461590 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596798 7.465779 7.634574 7.344875 7.855235 23 C 9.653685 7.627997 7.656016 7.542655 7.914029 24 C 8.744914 6.740539 6.597704 6.588671 6.859726 25 C 7.683111 5.526190 5.331796 5.225053 5.556328 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883232 3.605629 2.533141 3.606132 3.647279 28 C 4.445681 4.741534 3.805401 4.755037 4.661643 29 C 4.505431 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385210 3.843009 4.429215 4.714279 31 C 3.284799 3.094347 2.554124 3.136399 3.689766 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688179 4.728253 5.888662 34 H 4.666403 2.635005 1.925440 2.499081 3.044801 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605943 5.843113 4.944191 5.711595 37 H 8.835376 6.575814 6.874484 6.320231 7.015887 38 H 10.448272 8.352276 8.609773 8.280079 8.829040 39 H 9.027953 7.177386 6.926030 7.062038 7.208181 40 H 7.096726 4.991548 4.581050 4.591884 4.798154 41 H 4.367039 3.856997 2.731054 3.843269 3.763804 42 H 5.321652 6.136785 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269872 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873576 7.236565 6.587199 10.638896 7.431943 28 C 6.124172 8.520644 7.937114 11.989094 8.813136 29 C 6.565299 8.951098 8.559978 13.004777 9.582454 30 C 5.851572 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507730 7.753433 32 H 7.057045 8.507904 7.740647 10.170744 8.059785 33 H 5.518750 7.246703 7.083316 11.545649 8.085260 34 H 2.499447 4.261478 3.254187 7.163655 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337466 9.912352 7.000300 42 H 7.629593 10.017276 9.638269 14.034359 10.657041 43 H 6.491892 8.693153 8.630864 13.643548 9.852467 44 H 3.087394 4.704215 4.657573 9.628756 5.810785 45 H 2.635486 3.934286 3.485104 7.940282 4.364392 46 H 2.767035 4.827866 4.182985 8.539176 5.062357 47 H 2.709160 4.544883 4.408954 9.405558 5.572300 48 H 3.437284 5.731460 5.399260 10.211813 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469290 8.228960 7.124393 28 C 10.167528 11.096463 10.839081 9.581545 8.497248 29 C 10.895242 11.921836 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975847 10.115791 10.201886 9.148842 7.875294 32 H 9.038096 9.613049 9.299429 8.348144 7.687471 33 H 9.095383 10.151504 10.316430 9.440598 8.298580 34 H 5.222337 6.105610 5.921185 4.764073 3.572306 35 H 6.809046 8.077985 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187211 8.812775 7.516660 6.511046 42 H 11.975128 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800203 7.975527 8.298648 7.513067 6.253813 45 H 5.387977 6.442664 6.650925 5.853931 4.671865 46 H 6.405685 7.389109 7.279686 6.133613 4.911915 47 H 6.747353 7.898611 8.070646 7.123009 5.823591 48 H 7.807942 8.906281 8.912275 7.802880 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137271 5.033449 5.599907 6.218225 6.294828 33 H 3.331188 4.159322 4.558568 4.299040 3.487300 34 H 3.189996 3.604749 4.990864 5.874474 5.631876 35 H 2.728791 3.991331 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129078 37 H 8.385500 9.232230 10.594552 11.206643 10.528680 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172409 8.265987 9.571936 10.681426 10.616890 40 H 5.888070 6.165051 7.521650 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134610 5.198932 4.239024 45 H 3.452433 4.428800 5.662859 6.124074 5.460021 46 H 3.367959 3.681515 4.792439 5.532289 5.331658 47 H 4.013161 4.697800 5.624837 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429247 5.317579 5.221535 0.000000 35 H 2.806974 7.024716 4.436371 3.509413 0.000000 36 H 7.768309 9.359237 8.087270 5.301960 5.188678 37 H 9.148132 9.514218 9.191477 5.773450 6.829424 38 H 11.056752 10.465509 10.980447 7.143299 8.951946 39 H 9.446262 8.324577 9.793610 5.017469 8.071791 40 H 7.105984 7.098510 7.729706 2.723037 5.608295 41 H 3.368773 4.893384 4.849413 3.167185 4.476708 42 H 3.388084 6.892948 5.063732 6.928185 6.006461 43 H 2.136554 7.015329 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244074 46 H 4.338787 7.413631 6.377343 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878336 2.513375 48 H 3.170199 7.589856 5.745139 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448320 5.499925 42 H 11.038927 12.289241 14.000288 11.671773 9.542824 43 H 9.615556 11.148971 13.137814 11.564774 9.231447 44 H 5.563129 6.821617 8.796153 8.043351 5.808979 45 H 4.830384 5.587911 7.306131 6.369216 4.284227 46 H 5.851982 6.835933 8.407983 6.369379 4.053435 47 H 5.453081 6.920830 8.816593 7.552854 5.192765 48 H 6.739348 8.086655 9.892514 8.071556 5.697263 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493977 6.183935 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793386 4.918254 48 H 3.442180 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850405464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2762. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 909 681. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1015. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3011 2455. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 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 0.000000496 -0.000000320 0.000001571 2 9 -0.000001350 0.000000112 0.000001289 3 9 -0.000002675 0.000000752 -0.000000939 4 8 -0.000000447 0.000000187 -0.000000405 5 7 -0.000000353 -0.000000006 0.000000039 6 7 -0.000000365 0.000000228 -0.000000728 7 7 -0.000000837 0.000000368 -0.000000422 8 7 0.000000500 -0.000000221 0.000000378 9 7 0.000003411 -0.000000387 -0.000002181 10 6 -0.000000677 0.000000270 -0.000000920 11 6 -0.000000940 0.000000140 0.000000143 12 6 -0.000000242 0.000000013 0.000000294 13 6 -0.000000589 0.000000144 0.000000185 14 6 -0.000000546 -0.000000017 0.000000654 15 6 -0.000000812 0.000000094 0.000000637 16 6 0.000000481 -0.000000305 0.000000929 17 6 0.000001304 -0.000000527 0.000001137 18 6 0.000001319 -0.000000187 -0.000000017 19 6 0.000003368 -0.000000563 -0.000001497 20 6 0.000001629 -0.000000327 -0.000000069 21 6 0.000002452 -0.000000630 0.000000306 22 6 0.000003045 -0.000000637 -0.000000538 23 6 0.000002517 -0.000000328 -0.000001176 24 6 0.000002049 -0.000000314 -0.000001077 25 6 0.000001782 -0.000000324 -0.000000866 26 6 -0.000001499 0.000000284 0.000000214 27 6 -0.000001662 0.000000407 -0.000000355 28 6 -0.000002460 0.000000631 -0.000000384 29 6 -0.000002826 0.000000630 0.000000217 30 6 -0.000002335 0.000000372 0.000000778 31 6 -0.000001733 0.000000338 0.000000671 32 1 -0.000000554 0.000000348 -0.000001424 33 1 -0.000001192 0.000000184 0.000000538 34 1 -0.000000028 0.000000035 -0.000000389 35 1 -0.000000691 -0.000000028 0.000001214 36 1 0.000001799 -0.000000627 0.000001355 37 1 0.000002547 -0.000000648 0.000000496 38 1 0.000003397 -0.000000699 -0.000000414 39 1 0.000001863 -0.000000126 -0.000001778 40 1 0.000001026 -0.000000080 -0.000000890 41 1 -0.000001476 0.000000462 -0.000000807 42 1 -0.000003241 0.000000699 0.000000187 43 1 -0.000002593 0.000000390 0.000001198 44 1 -0.000000317 -0.000000064 0.000000848 45 1 0.000000265 -0.000000087 0.000000250 46 1 -0.000000692 0.000000139 0.000000137 47 1 -0.000000742 0.000000003 0.000001003 48 1 -0.000001376 0.000000223 0.000000608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003411 RMS 0.000001158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000043 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 131 Trust test= 0.00D+00 RLast= 8.34D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 ITU= 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00218 0.00316 0.00585 0.00606 Eigenvalues --- 0.00715 0.00806 0.00957 0.01308 0.01491 Eigenvalues --- 0.01771 0.01859 0.01870 0.01947 0.01999 Eigenvalues --- 0.02049 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02196 0.02207 0.02209 0.02219 0.02229 Eigenvalues --- 0.02242 0.02250 0.02271 0.02337 0.02431 Eigenvalues --- 0.02633 0.02937 0.03805 0.04373 0.04572 Eigenvalues --- 0.04972 0.05239 0.05310 0.05435 0.05598 Eigenvalues --- 0.05645 0.05829 0.06448 0.06828 0.07004 Eigenvalues --- 0.07793 0.08179 0.08616 0.09131 0.12376 Eigenvalues --- 0.12801 0.14809 0.15163 0.15400 0.15692 Eigenvalues --- 0.15874 0.15946 0.15987 0.15998 0.16013 Eigenvalues --- 0.16027 0.16051 0.16298 0.16400 0.18041 Eigenvalues --- 0.19117 0.19274 0.20235 0.20578 0.21488 Eigenvalues --- 0.21968 0.22162 0.22760 0.23077 0.23190 Eigenvalues --- 0.23565 0.23948 0.24725 0.24943 0.25013 Eigenvalues --- 0.25177 0.25320 0.26014 0.26524 0.26935 Eigenvalues --- 0.28620 0.28849 0.30326 0.30556 0.31231 Eigenvalues --- 0.32720 0.33521 0.33873 0.34386 0.34487 Eigenvalues --- 0.34599 0.34660 0.34809 0.35166 0.35357 Eigenvalues --- 0.35402 0.35464 0.35518 0.35531 0.35561 Eigenvalues --- 0.35918 0.35964 0.36082 0.36662 0.36973 Eigenvalues --- 0.38054 0.39227 0.39460 0.41831 0.42234 Eigenvalues --- 0.42632 0.43218 0.44176 0.45343 0.45673 Eigenvalues --- 0.45949 0.46660 0.47075 0.47209 0.48199 Eigenvalues --- 0.48880 0.49385 0.49475 0.50071 0.50465 Eigenvalues --- 0.51692 0.51832 0.52992 0.54615 0.57169 Eigenvalues --- 0.61998 0.62944 1.27452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.27591409D-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= 1.67321631D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000508 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76613 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 -0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 -0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.134410D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890279 8.119133 6.732516 2 9 0 -1.803773 10.940496 2.996053 3 9 0 2.389826 9.349991 -0.061228 4 8 0 1.184741 8.320881 4.460772 5 7 0 1.092984 11.284482 4.951491 6 7 0 2.380361 11.051871 5.318096 7 7 0 2.220254 12.969412 4.100028 8 7 0 -0.463668 7.306940 6.529713 9 7 0 3.539814 3.964059 12.103404 10 6 0 3.003853 12.093687 4.783394 11 6 0 1.024069 12.419379 4.223707 12 6 0 0.045830 10.324106 5.215891 13 6 0 0.056652 9.131726 4.223250 14 6 0 -1.257236 8.303654 4.407637 15 6 0 -1.270198 7.079253 3.493593 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157586 7.392675 8.099639 18 6 0 -0.862689 7.023905 7.818927 19 6 0 2.790182 4.486674 11.374266 20 6 0 0.071712 6.376192 8.740875 21 6 0 -0.238647 6.219870 10.101287 22 6 0 0.645794 5.601358 10.966849 23 6 0 1.875803 5.122810 10.486942 24 6 0 2.198800 5.276649 9.130311 25 6 0 1.304633 5.896011 8.273030 26 6 0 0.169395 9.633573 2.793553 27 6 0 1.243577 9.251476 1.988596 28 6 0 1.342938 9.736413 0.693249 29 6 0 0.407535 10.602376 0.147271 30 6 0 -0.664470 10.996176 0.941096 31 6 0 -0.760945 10.509902 2.234351 32 1 0 4.070350 12.227331 4.902237 33 1 0 0.090708 12.798653 3.829356 34 1 0 1.032280 7.882794 5.316701 35 1 0 -2.099170 8.953716 4.149173 36 1 0 -2.714834 7.264411 9.016368 37 1 0 -1.179104 6.595639 10.492199 38 1 0 0.396905 5.487935 12.016530 39 1 0 3.148577 4.907466 8.758167 40 1 0 1.552451 6.009486 7.223283 41 1 0 1.997057 8.581104 2.381972 42 1 0 0.521069 10.960455 -0.869284 43 1 0 -1.421842 11.678355 0.572186 44 1 0 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6.225657 9.545144 5.027332 5.968517 18 C 2.547732 6.283744 8.836649 4.141416 5.495395 19 C 8.185857 11.530425 12.433128 8.066907 9.504879 20 C 3.980545 7.573196 9.575706 4.831142 6.284404 21 C 4.689027 8.672847 10.953685 6.185118 7.344653 22 C 6.064040 9.901533 11.777621 7.072150 8.287485 23 C 6.766773 10.173405 11.375287 6.857110 8.319869 24 C 6.303005 9.258989 10.055495 5.665709 7.401312 25 C 4.991267 7.934451 9.086665 4.519699 6.333485 26 C 5.212539 2.375383 3.627741 2.352383 2.869706 27 C 6.393414 3.626859 2.350610 2.642181 3.596461 28 C 7.550395 4.080994 1.347045 4.027777 4.537798 29 C 7.772227 3.622122 2.354022 4.941210 4.900575 30 C 6.839016 2.350311 3.611551 4.792171 4.388056 31 C 5.521170 1.361283 4.067239 3.678920 3.379330 32 H 8.287193 6.308312 5.978229 4.876677 3.123476 33 H 6.261991 2.781403 5.684703 4.652530 2.134586 34 H 4.176944 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316083 6.167301 3.358816 4.033116 36 H 2.444855 7.112512 10.621203 6.089029 6.869037 37 H 4.402769 8.686783 11.475998 6.703905 7.605726 38 H 6.756448 10.767656 12.835865 8.107759 9.165111 39 H 7.133433 9.701814 9.904214 5.828865 7.706009 40 H 4.942603 7.310853 8.057559 3.620666 5.761747 41 H 6.559474 4.515544 2.591270 2.246993 3.837711 42 H 8.803281 4.510667 2.595920 5.984756 5.857773 43 H 7.264574 2.562311 4.511242 5.760903 5.065352 44 H 3.722415 2.353767 6.364870 3.362122 2.057698 45 H 3.608896 3.924612 6.695734 2.604274 2.064520 46 H 4.261737 4.762673 5.517308 2.577103 5.221341 47 H 3.561546 4.510444 6.540255 3.914635 5.947737 48 H 4.657978 3.647270 4.821307 3.282499 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856030 6.720892 0.000000 9 N 9.880375 12.119886 7.633396 0.000000 10 C 1.326660 1.359378 6.163301 10.952655 0.000000 11 C 2.215242 1.322381 5.802419 11.828400 2.082995 12 C 2.447473 3.601515 3.330017 10.004797 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827251 2.475156 10.053288 5.715104 15 C 5.695357 6.873499 3.149660 10.342605 6.713840 16 C 4.969038 6.487230 1.306935 8.894886 6.191882 17 C 6.459076 8.140170 2.311142 7.761823 7.729000 18 C 5.744219 7.660535 1.378913 6.863048 7.061678 19 C 8.941307 11.189111 6.481600 1.169066 10.067368 20 C 6.237568 8.344114 2.458080 5.399326 7.546446 21 C 7.286038 9.360428 3.740119 4.834658 8.561280 22 C 8.038982 10.194134 4.881402 3.513951 9.270700 23 C 7.881962 10.123264 5.089519 2.593180 9.077229 24 C 6.922365 9.191453 4.239567 3.515749 8.125011 25 C 6.039182 8.263492 2.856005 4.837379 7.312735 26 C 3.643249 4.128041 4.446671 11.409489 4.248033 27 C 3.952122 4.385782 5.226629 11.642114 4.357480 28 C 4.918931 4.777877 6.574989 12.974512 5.004465 29 C 5.552614 4.951071 7.235638 14.029524 5.518923 30 C 5.332188 4.711067 6.699509 13.846436 5.424425 31 C 4.435202 4.291560 5.366328 12.599317 4.814530 32 H 2.100168 2.148738 6.885945 10.973602 1.081388 33 H 3.241929 2.153459 6.144768 12.585954 3.145405 34 H 3.443890 5.363325 2.010190 8.228216 4.680079 35 H 5.082798 5.897936 3.324712 10.952835 6.025155 36 H 7.347319 9.004028 3.354551 7.716394 8.599032 37 H 7.700594 9.645748 4.088898 5.638206 8.961926 38 H 8.930874 11.043916 5.844187 3.493940 10.136587 39 H 7.083641 9.357083 4.875633 3.497669 8.213498 40 H 5.453515 7.657757 2.495829 5.652341 6.713950 41 H 3.856480 4.717921 4.988227 10.872140 4.372495 42 H 6.461347 5.622918 8.310417 15.045033 6.277038 43 H 6.113337 5.232338 7.451141 14.734225 6.123198 44 H 3.296974 3.924174 3.825356 10.739001 4.120956 45 H 2.625370 4.224163 2.732717 9.029410 3.830986 46 H 5.624530 7.047694 2.957850 9.607871 6.689419 47 H 6.661498 7.842825 3.453827 10.519049 7.715660 48 H 5.895609 6.772263 4.157423 11.301407 6.752255 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709286 2.536431 1.563971 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396143 2.910351 2.515286 1.500156 2.483934 17 C 7.100249 4.665226 4.790986 3.907863 4.701207 18 C 6.752526 4.300295 4.268138 3.664742 4.344841 19 C 10.824855 8.918109 8.954649 8.915428 9.236513 20 C 7.604729 5.292656 5.291704 4.925258 5.461592 21 C 8.635642 6.386922 6.566386 6.147953 6.742718 22 C 9.596795 7.465777 7.634574 7.344875 7.855237 23 C 9.653678 7.627992 7.656015 7.542656 7.914033 24 C 8.744905 6.740533 6.597702 6.588672 6.859732 25 C 7.683103 5.526184 5.331795 5.225054 5.556333 26 C 3.246001 2.521869 1.519405 2.531645 3.014471 27 C 3.883235 3.605630 2.533142 3.606132 3.647278 28 C 4.445685 4.741536 3.805402 4.755037 4.661642 29 C 4.505435 5.089123 4.347359 5.119209 5.140531 30 C 3.956287 4.385211 3.843009 4.429215 4.714279 31 C 3.284800 3.094347 2.554124 3.136400 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688179 4.728253 5.888662 34 H 4.666402 2.635005 1.925440 2.499081 3.044800 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970112 5.605946 5.843115 4.944191 5.711594 37 H 8.835379 6.575816 6.874486 6.320231 7.015886 38 H 10.448270 8.352275 8.609774 8.280079 8.829042 39 H 9.027940 7.177378 6.926027 7.062039 7.208188 40 H 7.096716 4.991541 4.581048 4.591886 4.798160 41 H 4.367042 3.856999 2.731054 3.843269 3.763803 42 H 5.321657 6.136786 5.430822 6.169834 6.107951 43 H 4.457039 5.054903 4.690579 5.111397 5.450629 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226876 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499013 3.714600 1.404094 22 C 5.977690 4.391885 3.769426 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806148 24 C 5.537403 4.951561 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485084 3.716282 1.403406 26 C 3.852337 6.212166 5.755862 10.343488 6.781645 27 C 4.873577 7.236567 6.587199 10.638897 7.431944 28 C 6.124173 8.520645 7.937114 11.989096 8.813137 29 C 6.565299 8.951099 8.559979 13.004778 9.582455 30 C 5.851572 8.152260 7.944985 12.773382 9.095205 31 C 4.507567 6.787438 6.584073 11.507729 7.753433 32 H 7.057045 8.507906 7.740646 10.170731 8.059781 33 H 5.518750 7.246706 7.083316 11.545641 8.085257 34 H 2.499447 4.261479 3.254187 7.163654 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695620 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705002 2.725786 4.580503 2.163292 38 H 6.867834 5.049306 4.643883 2.672602 3.409496 39 H 6.178502 5.896210 4.631603 2.673853 3.409481 40 H 3.770204 4.055316 2.686400 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912354 7.000302 42 H 7.629593 10.017276 9.638269 14.034360 10.657042 43 H 6.491893 8.693154 8.630864 13.643547 9.852467 44 H 3.087395 4.704218 4.657574 9.628751 5.810783 45 H 2.635486 3.934289 3.485103 7.940276 4.364390 46 H 2.767035 4.827865 4.182986 8.539183 5.062360 47 H 2.709160 4.544880 4.408954 9.405564 5.572302 48 H 3.437284 5.731459 5.399260 10.211818 6.507890 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076066 9.126252 9.080036 7.953350 6.729250 27 C 8.786545 9.710290 9.469291 8.228961 7.124394 28 C 10.167530 11.096465 10.839082 9.581545 8.497249 29 C 10.895244 11.921838 11.793653 10.595613 9.433060 30 C 10.339416 11.460217 11.492284 10.391080 9.145835 31 C 8.975848 10.115791 10.201885 9.148841 7.875293 32 H 9.038095 9.613044 9.299419 8.348131 7.687460 33 H 9.095382 10.151501 10.316423 9.440589 8.298574 34 H 5.222339 6.105611 5.921185 4.764072 3.572305 35 H 6.809047 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226576 5.274751 5.301697 4.310591 37 H 1.085575 2.131699 3.391417 3.873591 3.403401 38 H 2.146581 1.084731 2.158726 3.409065 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376253 9.187214 8.812777 7.516661 6.511047 42 H 11.975130 12.993441 12.840455 11.623783 10.480672 43 H 11.045305 12.216957 12.334992 11.284166 10.008605 44 H 6.800204 7.975526 8.298644 7.513062 6.253809 45 H 5.387977 6.442662 6.650919 5.853923 4.671858 46 H 6.405688 7.389113 7.279692 6.133620 4.911921 47 H 6.747354 7.898613 8.070651 7.123016 5.823597 48 H 7.807943 8.906284 8.912279 7.802886 6.527037 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137274 5.033454 5.599913 6.218231 6.294831 33 H 3.331188 4.159323 4.558570 4.299042 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940054 5.001687 4.064697 36 H 7.256386 8.307047 9.583873 9.977579 9.129079 37 H 8.385502 9.232232 10.594554 11.206645 10.528682 38 H 10.114414 10.744326 12.131003 12.924277 12.415010 39 H 8.172407 8.265987 9.571936 10.681425 10.616888 40 H 5.888069 6.165050 7.521650 8.513249 8.321519 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134610 5.198932 4.239023 45 H 3.452434 4.428802 5.662861 6.124075 5.460022 46 H 3.367959 3.681514 4.792437 5.532288 5.331658 47 H 4.013161 4.697799 5.624835 5.984402 5.466739 48 H 2.673780 3.133152 3.901838 4.280964 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780016 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317579 5.221535 0.000000 35 H 2.806974 7.024716 4.436372 3.509413 0.000000 36 H 7.768311 9.359240 8.087274 5.301962 5.188678 37 H 9.148134 9.514220 9.191479 5.773453 6.829423 38 H 11.056753 10.465506 10.980445 7.143301 8.951946 39 H 9.446260 8.324559 9.793599 5.017467 8.071792 40 H 7.105982 7.098497 7.729698 2.723034 5.608296 41 H 3.368773 4.893389 4.849413 3.167186 4.476708 42 H 3.388084 6.892955 5.063734 6.928185 6.006461 43 H 2.136554 7.015332 3.761919 6.552818 4.547227 44 H 2.960301 5.170436 2.563785 3.552278 2.465639 45 H 4.145731 4.700554 3.730985 2.411618 3.244074 46 H 4.338787 7.413632 6.377343 2.599427 3.061066 47 H 4.487574 8.574618 6.704550 3.878336 2.513375 48 H 3.170200 7.589857 5.745139 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304134 0.000000 40 H 4.795802 4.300091 4.958076 2.473446 0.000000 41 H 8.243228 8.933412 10.244651 7.448320 5.499925 42 H 11.038928 12.289243 14.000289 11.671773 9.542823 43 H 9.615558 11.148972 13.137814 11.564772 9.231446 44 H 5.563133 6.821620 8.796152 8.043344 5.808974 45 H 4.830387 5.587914 7.306130 6.369207 4.284218 46 H 5.851981 6.835934 8.407986 6.369388 4.053443 47 H 5.453079 6.920828 8.816594 7.552863 5.192773 48 H 6.739347 8.086655 9.892516 8.071563 5.697269 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699950 0.000000 45 H 4.469729 7.181296 6.132355 1.771868 0.000000 46 H 3.478382 6.493975 6.183935 4.677959 4.361587 47 H 4.837102 6.901370 6.074939 4.793386 4.918253 48 H 3.442179 5.181586 4.690902 4.427827 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420619 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5848143010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000001 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2374 2203. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000836 -0.000000471 0.000001462 2 9 -0.000001372 0.000000073 0.000001289 3 9 -0.000002782 0.000000769 -0.000000883 4 8 -0.000000493 0.000000148 -0.000000438 5 7 -0.000000559 0.000000194 -0.000000151 6 7 -0.000000236 0.000000129 -0.000000720 7 7 -0.000001152 0.000000158 -0.000000398 8 7 0.000000674 -0.000000113 0.000000097 9 7 0.000003744 -0.000000585 -0.000001903 10 6 -0.000000493 0.000000365 -0.000000911 11 6 -0.000000883 0.000000272 0.000000022 12 6 -0.000000257 0.000000030 0.000000378 13 6 -0.000000752 0.000000076 0.000000197 14 6 -0.000000412 0.000000034 0.000000828 15 6 -0.000000877 0.000000086 0.000000600 16 6 -0.000000001 -0.000000019 0.000000538 17 6 0.000001385 -0.000000424 0.000001055 18 6 0.000001215 -0.000000529 0.000000869 19 6 0.000002872 -0.000000279 -0.000001889 20 6 0.000001873 -0.000000442 -0.000000088 21 6 0.000002403 -0.000000493 -0.000000197 22 6 0.000002826 -0.000000552 -0.000000449 23 6 0.000002892 -0.000000550 -0.000001023 24 6 0.000002011 -0.000000231 -0.000001327 25 6 0.000001386 -0.000000157 -0.000000655 26 6 -0.000001265 0.000000297 0.000000177 27 6 -0.000001821 0.000000492 -0.000000352 28 6 -0.000002359 0.000000567 -0.000000301 29 6 -0.000002649 0.000000553 0.000000158 30 6 -0.000002425 0.000000462 0.000000743 31 6 -0.000001715 0.000000193 0.000000866 32 1 -0.000000568 0.000000343 -0.000001378 33 1 -0.000001020 0.000000121 0.000000652 34 1 0.000000002 0.000000098 -0.000000422 35 1 -0.000000630 -0.000000082 0.000001248 36 1 0.000001855 -0.000000629 0.000001316 37 1 0.000002626 -0.000000688 0.000000525 38 1 0.000003401 -0.000000715 -0.000000330 39 1 0.000001869 -0.000000148 -0.000001762 40 1 0.000001061 -0.000000109 -0.000000857 41 1 -0.000001519 0.000000473 -0.000000796 42 1 -0.000003259 0.000000719 0.000000159 43 1 -0.000002629 0.000000418 0.000001185 44 1 -0.000000303 -0.000000078 0.000000875 45 1 0.000000255 -0.000000110 0.000000217 46 1 -0.000000692 0.000000129 0.000000123 47 1 -0.000000696 0.000000009 0.000000986 48 1 -0.000001366 0.000000193 0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003744 RMS 0.000001158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000047 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 132 DE= 1.96D-11 DEPred=-1.13D-12 R=-1.72D+01 Trust test=-1.72D+01 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 ITU= 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00219 0.00314 0.00584 0.00605 Eigenvalues --- 0.00714 0.00806 0.00954 0.01298 0.01491 Eigenvalues --- 0.01770 0.01859 0.01871 0.01947 0.01999 Eigenvalues --- 0.02049 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02196 0.02207 0.02209 0.02219 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02334 0.02431 Eigenvalues --- 0.02630 0.02937 0.03807 0.04375 0.04576 Eigenvalues --- 0.04973 0.05239 0.05309 0.05430 0.05597 Eigenvalues --- 0.05646 0.05830 0.06455 0.06833 0.07028 Eigenvalues --- 0.07790 0.08184 0.08608 0.09128 0.12367 Eigenvalues --- 0.12798 0.14805 0.15150 0.15404 0.15689 Eigenvalues --- 0.15869 0.15944 0.15980 0.15999 0.16013 Eigenvalues --- 0.16027 0.16052 0.16298 0.16399 0.18035 Eigenvalues --- 0.19157 0.19276 0.20241 0.20584 0.21482 Eigenvalues --- 0.21952 0.22177 0.22763 0.23073 0.23211 Eigenvalues --- 0.23574 0.23958 0.24729 0.24950 0.25008 Eigenvalues --- 0.25173 0.25295 0.26027 0.26562 0.26978 Eigenvalues --- 0.28651 0.28799 0.30301 0.30532 0.31326 Eigenvalues --- 0.32649 0.33550 0.33902 0.34393 0.34486 Eigenvalues --- 0.34600 0.34669 0.34811 0.35192 0.35355 Eigenvalues --- 0.35401 0.35468 0.35519 0.35532 0.35559 Eigenvalues --- 0.35936 0.35968 0.36095 0.36670 0.36980 Eigenvalues --- 0.38062 0.39244 0.39710 0.41694 0.42214 Eigenvalues --- 0.42554 0.43223 0.44157 0.45334 0.45664 Eigenvalues --- 0.46029 0.46663 0.47068 0.47210 0.48221 Eigenvalues --- 0.48911 0.49401 0.49490 0.50057 0.50440 Eigenvalues --- 0.51701 0.51860 0.53030 0.54616 0.57190 Eigenvalues --- 0.62068 0.62945 1.27433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.52595463D-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= 1.67206241D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000553 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 -0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76613 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.358744D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119139 6.732518 2 9 0 -1.803775 10.940491 2.996051 3 9 0 2.389831 9.349993 -0.061223 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092980 11.284485 4.951488 6 7 0 2.380358 11.051877 5.318093 7 7 0 2.220248 12.969415 4.100023 8 7 0 -0.463667 7.306941 6.529714 9 7 0 3.539810 3.964046 12.103398 10 6 0 3.003848 12.093693 4.783390 11 6 0 1.024063 12.419382 4.223703 12 6 0 0.045828 10.324108 5.215891 13 6 0 0.056652 9.131727 4.223251 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270194 7.079251 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392682 8.099642 18 6 0 -0.862688 7.023908 7.818930 19 6 0 2.790179 4.486663 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219874 10.101288 22 6 0 0.645796 5.601359 10.966849 23 6 0 1.875801 5.122803 10.486940 24 6 0 2.198796 5.276640 9.130308 25 6 0 1.304630 5.896006 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988599 28 6 0 1.342942 9.736414 0.693252 29 6 0 0.407538 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070345 12.227339 4.902232 33 1 0 0.090702 12.798654 3.829353 34 1 0 1.032282 7.882798 5.316705 35 1 0 -2.099170 8.953714 4.149172 36 1 0 -2.714831 7.264421 9.016372 37 1 0 -1.179098 6.595648 10.492202 38 1 0 0.396908 5.487938 12.016531 39 1 0 3.148570 4.907451 8.758162 40 1 0 1.552447 6.009478 7.223281 41 1 0 1.997060 8.581107 2.381977 42 1 0 0.521072 10.960453 -0.869283 43 1 0 -1.421842 11.678350 0.572183 44 1 0 -0.907443 10.855146 5.170799 45 1 0 0.181780 9.945581 6.231837 46 1 0 -0.407542 6.442086 3.701687 47 1 0 -2.179266 6.492770 3.644796 48 1 0 -1.228694 7.381411 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390530 3.511874 5.527329 3.005355 0.000000 6 N 6.195252 4.786571 5.642122 3.102067 1.358620 7 N 7.521481 4.639833 5.517694 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655768 13.353235 9.107035 10.522624 10 C 7.371356 5.257157 5.601355 4.200872 2.081944 11 C 6.333111 3.419199 5.444912 4.108493 1.349967 12 C 3.972752 2.954429 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883449 1.409422 2.497733 14 C 2.847094 3.040427 5.862306 2.442615 3.834662 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193254 7.170870 2.972287 4.316165 17 C 1.712778 6.225654 9.545143 5.027331 5.968514 18 C 2.547732 6.283743 8.836649 4.141415 5.495395 19 C 8.185856 11.530427 12.433125 8.066907 9.504888 20 C 3.980545 7.573195 9.575704 4.831141 6.284407 21 C 4.689027 8.672846 10.953683 6.185117 7.344654 22 C 6.064041 9.901533 11.777619 7.072149 8.287488 23 C 6.766773 10.173407 11.375285 6.857110 8.319877 24 C 6.303004 9.258991 10.055494 5.665710 7.401322 25 C 4.991266 7.934451 9.086663 4.519700 6.333493 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772226 3.622122 2.354022 4.941210 4.900572 30 C 6.839014 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287189 6.308312 5.978222 4.876678 3.123476 33 H 6.261986 2.781404 5.684703 4.652532 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316081 6.167301 3.358816 4.033116 36 H 2.444855 7.112509 10.621201 6.089027 6.869033 37 H 4.402770 8.686781 11.475995 6.703902 7.605724 38 H 6.756449 10.767656 12.835862 8.107757 9.165113 39 H 7.133431 9.701816 9.904212 5.828866 7.706022 40 H 4.942601 7.310854 8.057559 3.620669 5.761757 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803281 4.510668 2.595920 5.984756 5.857769 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722409 2.353769 6.364870 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261738 4.762672 5.517310 2.577103 5.221341 47 H 3.561550 4.510442 6.540256 3.914635 5.947736 48 H 4.657980 3.647269 4.821308 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880387 12.119898 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952668 0.000000 11 C 2.215242 1.322381 5.802420 11.828410 2.082996 12 C 2.447473 3.601515 3.330018 10.004802 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342599 6.713839 16 C 4.969038 6.487229 1.306935 8.894885 6.191882 17 C 6.459074 8.140166 2.311142 7.761823 7.728998 18 C 5.744220 7.660536 1.378913 6.863047 7.061680 19 C 8.941318 11.189123 6.481599 1.169066 10.067381 20 C 6.237572 8.344117 2.458080 5.399325 7.546451 21 C 7.286040 9.360429 3.740119 4.834658 8.561282 22 C 8.038987 10.194138 4.881402 3.513952 9.270706 23 C 7.881971 10.123274 5.089519 2.593180 9.077240 24 C 6.922378 9.191465 4.239566 3.515748 8.125025 25 C 6.039193 8.263502 2.856004 4.837378 7.312746 26 C 3.643246 4.128038 4.446670 11.409489 4.248030 27 C 3.952117 4.385778 5.226628 11.642112 4.357475 28 C 4.918926 4.777871 6.574988 12.974510 5.004458 29 C 5.552609 4.951064 7.235638 14.029522 5.518917 30 C 5.332184 4.711062 6.699509 13.846436 5.424420 31 C 4.435200 4.291558 5.366327 12.599317 4.814528 32 H 2.100168 2.148739 6.885948 10.973617 1.081388 33 H 3.241929 2.153459 6.144770 12.585963 3.145405 34 H 3.443890 5.363325 2.010190 8.228215 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347316 9.004024 3.354551 7.716394 8.599029 37 H 7.700592 9.645746 4.088898 5.638207 8.961924 38 H 8.930877 11.043920 5.844187 3.493941 10.136590 39 H 7.083657 9.357099 4.875632 3.497669 8.213515 40 H 5.453528 7.657769 2.495828 5.652340 6.713963 41 H 3.856475 4.717918 4.988226 10.872137 4.372490 42 H 6.461341 5.622911 8.310417 15.045031 6.277031 43 H 6.113334 5.232334 7.451140 14.734226 6.123194 44 H 3.296974 3.924174 3.825356 10.739006 4.120956 45 H 2.625370 4.224163 2.732719 9.029417 3.830986 46 H 5.624529 7.047693 2.957847 9.607862 6.689419 47 H 6.661497 7.842824 3.453825 10.519041 7.715659 48 H 5.895607 6.772261 4.157421 11.301400 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790984 3.907863 4.701209 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824864 8.918115 8.954650 8.915427 9.236507 20 C 7.604732 5.292657 5.291704 4.925257 5.461589 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596799 7.465778 7.634574 7.344875 7.855234 23 C 9.653686 7.627997 7.656016 7.542655 7.914028 24 C 8.744915 6.740540 6.597704 6.588671 6.859725 25 C 7.683111 5.526189 5.331796 5.225052 5.556328 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883232 3.605629 2.533141 3.606132 3.647279 28 C 4.445681 4.741534 3.805401 4.755037 4.661644 29 C 4.505431 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385210 3.843009 4.429214 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970108 5.605942 5.843113 4.944191 5.711596 37 H 8.835376 6.575813 6.874484 6.320231 7.015887 38 H 10.448273 8.352276 8.609773 8.280079 8.829039 39 H 9.027954 7.177386 6.926030 7.062038 7.208180 40 H 7.096726 4.991547 4.581050 4.591884 4.798153 41 H 4.367040 3.856997 2.731054 3.843269 3.763803 42 H 5.321652 6.136785 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269872 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852336 6.212165 5.755862 10.343488 6.781644 27 C 4.873576 7.236565 6.587199 10.638896 7.431943 28 C 6.124172 8.520644 7.937114 11.989094 8.813136 29 C 6.565298 8.951098 8.559978 13.004777 9.582454 30 C 5.851571 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507730 7.753433 32 H 7.057045 8.507903 7.740647 10.170745 8.059786 33 H 5.518749 7.246702 7.083316 11.545650 8.085259 34 H 2.499447 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672602 3.409496 39 H 6.178501 5.896209 4.631602 2.673853 3.409480 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912352 7.000301 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693152 8.630864 13.643548 9.852467 44 H 3.087394 4.704214 4.657572 9.628756 5.810784 45 H 2.635486 3.934286 3.485104 7.940281 4.364392 46 H 2.767035 4.827866 4.182985 8.539175 5.062356 47 H 2.709160 4.544883 4.408954 9.405557 5.572300 48 H 3.437284 5.731460 5.399260 10.211812 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729250 27 C 8.786543 9.710288 9.469290 8.228960 7.124393 28 C 10.167528 11.096463 10.839081 9.581545 8.497248 29 C 10.895242 11.921836 11.793653 10.595612 9.433060 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975847 10.115791 10.201886 9.148842 7.875294 32 H 9.038097 9.613050 9.299430 8.348146 7.687472 33 H 9.095383 10.151504 10.316430 9.440598 8.298580 34 H 5.222337 6.105610 5.921185 4.764072 3.572306 35 H 6.809047 8.077985 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146581 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187211 8.812775 7.516660 6.511046 42 H 11.975128 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284167 10.008605 44 H 6.800203 7.975527 8.298648 7.513066 6.253813 45 H 5.387977 6.442664 6.650924 5.853931 4.671865 46 H 6.405685 7.389108 7.279685 6.133611 4.911914 47 H 6.747354 7.898611 8.070645 7.123008 5.823590 48 H 7.807942 8.906281 8.912274 7.802879 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446142 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137271 5.033449 5.599906 6.218224 6.294827 33 H 3.331188 4.159323 4.558569 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385500 9.232230 10.594552 11.206643 10.528680 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172408 8.265987 9.571936 10.681425 10.616889 40 H 5.888070 6.165051 7.521650 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662859 6.124074 5.460021 46 H 3.367960 3.681516 4.792440 5.532290 5.331659 47 H 4.013161 4.697800 5.624837 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280966 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317579 5.221536 0.000000 35 H 2.806973 7.024716 4.436371 3.509413 0.000000 36 H 7.768308 9.359237 8.087269 5.301960 5.188678 37 H 9.148132 9.514218 9.191476 5.773450 6.829424 38 H 11.056752 10.465510 10.980447 7.143299 8.951946 39 H 9.446261 8.324579 9.793610 5.017469 8.071790 40 H 7.105983 7.098511 7.729706 2.723037 5.608294 41 H 3.368773 4.893384 4.849413 3.167185 4.476708 42 H 3.388084 6.892948 5.063733 6.928185 6.006461 43 H 2.136554 7.015328 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338788 7.413631 6.377344 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878336 2.513375 48 H 3.170200 7.589855 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448319 5.499925 42 H 11.038927 12.289241 14.000287 11.671773 9.542824 43 H 9.615556 11.148971 13.137814 11.564774 9.231446 44 H 5.563128 6.821616 8.796152 8.043351 5.808979 45 H 4.830384 5.587911 7.306131 6.369216 4.284226 46 H 5.851982 6.835933 8.407982 6.369378 4.053434 47 H 5.453082 6.920830 8.816593 7.552853 5.192765 48 H 6.739348 8.086655 9.892514 8.071554 5.697262 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901372 6.074939 4.793386 4.918254 48 H 3.442179 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850889233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000002 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 629. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2426 2162. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 629. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3085 756. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000630 -0.000000346 0.000001506 2 9 -0.000001448 0.000000167 0.000001353 3 9 -0.000002753 0.000000786 -0.000000889 4 8 -0.000000447 0.000000209 -0.000000435 5 7 -0.000000425 0.000000206 -0.000000089 6 7 -0.000000204 0.000000125 -0.000000643 7 7 -0.000001038 0.000000373 -0.000000460 8 7 0.000000608 -0.000000241 0.000000351 9 7 0.000003598 -0.000000518 -0.000002005 10 6 -0.000000663 0.000000213 -0.000000883 11 6 -0.000000869 0.000000149 0.000000158 12 6 -0.000000299 -0.000000062 0.000000313 13 6 -0.000000555 0.000000132 0.000000170 14 6 -0.000000581 -0.000000079 0.000000792 15 6 -0.000000807 0.000000101 0.000000642 16 6 0.000000196 -0.000000166 0.000000803 17 6 0.000001423 -0.000000539 0.000001030 18 6 0.000001314 -0.000000346 0.000000458 19 6 0.000003258 -0.000000489 -0.000001572 20 6 0.000001783 -0.000000374 -0.000000144 21 6 0.000002409 -0.000000509 -0.000000134 22 6 0.000002768 -0.000000534 -0.000000412 23 6 0.000002702 -0.000000423 -0.000001153 24 6 0.000002006 -0.000000211 -0.000001439 25 6 0.000001481 -0.000000220 -0.000000716 26 6 -0.000001348 0.000000195 0.000000190 27 6 -0.000001715 0.000000462 -0.000000396 28 6 -0.000002428 0.000000591 -0.000000345 29 6 -0.000002704 0.000000565 0.000000188 30 6 -0.000002369 0.000000428 0.000000694 31 6 -0.000001661 0.000000269 0.000000721 32 1 -0.000000528 0.000000352 -0.000001421 33 1 -0.000001159 0.000000164 0.000000547 34 1 -0.000000037 0.000000054 -0.000000408 35 1 -0.000000679 -0.000000033 0.000001212 36 1 0.000001808 -0.000000618 0.000001335 37 1 0.000002585 -0.000000676 0.000000546 38 1 0.000003414 -0.000000728 -0.000000318 39 1 0.000001913 -0.000000158 -0.000001738 40 1 0.000001054 -0.000000110 -0.000000820 41 1 -0.000001501 0.000000486 -0.000000816 42 1 -0.000003258 0.000000706 0.000000195 43 1 -0.000002620 0.000000405 0.000001200 44 1 -0.000000318 -0.000000048 0.000000842 45 1 0.000000276 -0.000000076 0.000000255 46 1 -0.000000700 0.000000146 0.000000131 47 1 -0.000000733 0.000000005 0.000000995 48 1 -0.000001377 0.000000217 0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003598 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000029 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 133 DE= -3.37D-11 DEPred=-1.36D-12 R= 2.48D+01 Trust test= 2.48D+01 RLast= 1.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 ITU= -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00219 0.00314 0.00583 0.00607 Eigenvalues --- 0.00714 0.00807 0.00956 0.01308 0.01491 Eigenvalues --- 0.01770 0.01859 0.01871 0.01947 0.01999 Eigenvalues --- 0.02049 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02196 0.02207 0.02209 0.02218 0.02229 Eigenvalues --- 0.02241 0.02251 0.02271 0.02338 0.02433 Eigenvalues --- 0.02636 0.02938 0.03805 0.04372 0.04572 Eigenvalues --- 0.04973 0.05240 0.05306 0.05428 0.05597 Eigenvalues --- 0.05647 0.05830 0.06457 0.06839 0.07017 Eigenvalues --- 0.07796 0.08179 0.08612 0.09127 0.12368 Eigenvalues --- 0.12789 0.14805 0.15148 0.15402 0.15688 Eigenvalues --- 0.15868 0.15941 0.15979 0.16000 0.16013 Eigenvalues --- 0.16027 0.16053 0.16298 0.16400 0.18012 Eigenvalues --- 0.19121 0.19278 0.20236 0.20582 0.21483 Eigenvalues --- 0.21938 0.22170 0.22751 0.23071 0.23218 Eigenvalues --- 0.23576 0.23961 0.24706 0.24950 0.24997 Eigenvalues --- 0.25162 0.25301 0.26040 0.26563 0.26955 Eigenvalues --- 0.28631 0.28734 0.30284 0.30496 0.31303 Eigenvalues --- 0.32621 0.33549 0.33889 0.34393 0.34486 Eigenvalues --- 0.34599 0.34669 0.34806 0.35181 0.35352 Eigenvalues --- 0.35399 0.35467 0.35519 0.35530 0.35555 Eigenvalues --- 0.35935 0.35967 0.36087 0.36665 0.36987 Eigenvalues --- 0.38035 0.39241 0.39679 0.41609 0.42206 Eigenvalues --- 0.42588 0.43242 0.44173 0.45335 0.45666 Eigenvalues --- 0.46012 0.46662 0.47079 0.47212 0.48216 Eigenvalues --- 0.48887 0.49399 0.49505 0.49957 0.50444 Eigenvalues --- 0.51677 0.51856 0.53007 0.54590 0.57185 Eigenvalues --- 0.61980 0.62921 1.27419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-7.75448667D-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= 1.67168160D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000375 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 -0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 -0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 -0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 -0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 -0.00000 0.00000 -0.00000 -0.00000 2.13953 A41 2.15658 0.00000 0.00000 0.00000 0.00000 2.15658 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 -0.00000 0.00000 -0.00000 -0.00000 2.10245 A44 2.24841 -0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20323 -0.00000 0.00000 -0.00000 -0.00000 2.20323 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A51 2.11139 0.00000 0.00000 0.00000 0.00000 2.11139 A52 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A53 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A54 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A55 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A56 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A57 2.09630 0.00000 0.00000 -0.00000 -0.00000 2.09630 A58 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A59 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08829 A60 2.09317 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A61 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A62 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A63 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A64 2.08014 -0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A68 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A77 2.12065 -0.00000 0.00000 0.00000 0.00000 2.12065 A78 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A79 2.12053 0.00000 0.00000 0.00000 0.00000 2.12053 A80 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A81 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A82 2.05418 -0.00000 0.00000 -0.00000 -0.00000 2.05418 A83 2.15122 0.00000 0.00000 0.00000 0.00000 2.15122 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12077 -0.00000 0.00000 -0.00000 -0.00000 -3.12078 D5 1.21597 -0.00000 0.00000 0.00000 0.00000 1.21597 D6 -0.88240 0.00000 0.00000 0.00000 0.00000 -0.88239 D7 -2.97685 0.00000 0.00000 0.00000 0.00000 -2.97685 D8 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D9 3.04117 -0.00000 0.00000 -0.00000 -0.00000 3.04117 D10 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D11 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D12 -3.03408 0.00000 0.00000 -0.00000 -0.00000 -3.03408 D13 0.12438 -0.00000 0.00000 -0.00000 -0.00000 0.12438 D14 -1.35391 -0.00000 0.00000 0.00000 0.00000 -1.35391 D15 2.79310 -0.00000 0.00000 0.00000 0.00000 2.79310 D16 0.75410 0.00000 0.00000 0.00000 0.00000 0.75410 D17 1.65459 -0.00000 0.00000 0.00000 0.00000 1.65460 D18 -0.48158 -0.00000 0.00000 0.00000 0.00000 -0.48157 D19 -2.52057 0.00000 0.00000 0.00000 0.00000 -2.52057 D20 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D21 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D22 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D23 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D24 0.00897 0.00000 0.00000 0.00000 0.00000 0.00897 D25 3.13274 0.00000 0.00000 0.00000 0.00000 3.13275 D26 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D27 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D28 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D29 -3.14095 0.00000 0.00000 0.00000 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-0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-8.017848D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119137 6.732516 2 9 0 -1.803772 10.940496 2.996054 3 9 0 2.389826 9.349992 -0.061228 4 8 0 1.184742 8.320881 4.460772 5 7 0 1.092983 11.284482 4.951490 6 7 0 2.380361 11.051873 5.318093 7 7 0 2.220250 12.969414 4.100027 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539811 3.964055 12.103403 10 6 0 3.003850 12.093690 4.783392 11 6 0 1.024065 12.419380 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303653 4.407636 15 6 0 -1.270196 7.079251 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157585 7.392679 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790180 4.486671 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219872 10.101287 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875802 5.122808 10.486942 24 6 0 2.198798 5.276645 9.130310 25 6 0 1.304632 5.896008 8.273030 26 6 0 0.169395 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988596 28 6 0 1.342938 9.736414 0.693249 29 6 0 0.407535 10.602376 0.147271 30 6 0 -0.664470 10.996176 0.941097 31 6 0 -0.760945 10.509902 2.234352 32 1 0 4.070348 12.227335 4.902233 33 1 0 0.090704 12.798654 3.829358 34 1 0 1.032282 7.882794 5.316701 35 1 0 -2.099169 8.953714 4.149172 36 1 0 -2.714832 7.264417 9.016370 37 1 0 -1.179102 6.595642 10.492199 38 1 0 0.396905 5.487937 12.016530 39 1 0 3.148574 4.907460 8.758166 40 1 0 1.552449 6.009482 7.223282 41 1 0 1.997058 8.581104 2.381972 42 1 0 0.521069 10.960455 -0.869284 43 1 0 -1.421842 11.678355 0.572187 44 1 0 -0.907440 10.855145 5.170801 45 1 0 0.181782 9.945577 6.231837 46 1 0 -0.407544 6.442085 3.701685 47 1 0 -2.179268 6.492771 3.644794 48 1 0 -1.228695 7.381412 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235446 4.791636 0.000000 5 N 5.390531 3.511872 5.527332 3.005355 0.000000 6 N 6.195253 4.786569 5.642126 3.102068 1.358620 7 N 7.521481 4.639830 5.517700 4.776115 2.198799 8 N 2.566950 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655766 13.353240 9.107036 10.522618 10 C 7.371357 5.257154 5.601361 4.200873 2.081944 11 C 6.333111 3.419196 5.444916 4.108493 1.349967 12 C 3.972753 2.954428 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767843 3.929562 5.584691 2.916127 5.039250 16 C 1.743192 4.193255 7.170871 2.972288 4.316165 17 C 1.712778 6.225655 9.545144 5.027332 5.968515 18 C 2.547732 6.283743 8.836650 4.141417 5.495395 19 C 8.185857 11.530425 12.433129 8.066908 9.504882 20 C 3.980545 7.573194 9.575706 4.831142 6.284405 21 C 4.689027 8.672845 10.953685 6.185118 7.344653 22 C 6.064040 9.901532 11.777622 7.072150 8.287485 23 C 6.766773 10.173404 11.375288 6.857110 8.319872 24 C 6.303004 9.258989 10.055497 5.665710 7.401315 25 C 4.991267 7.934450 9.086666 4.519700 6.333488 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626859 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027777 4.537798 29 C 7.772226 3.622122 2.354021 4.941210 4.900574 30 C 6.839014 2.350311 3.611551 4.792171 4.388054 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287191 6.308309 5.978227 4.876679 3.123476 33 H 6.261985 2.781401 5.684706 4.652532 2.134586 34 H 4.176944 4.772646 5.737396 0.973540 3.421776 35 H 2.827727 2.316083 6.167299 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089029 6.869034 37 H 4.402769 8.686781 11.475997 6.703904 7.605725 38 H 6.756448 10.767654 12.835865 8.107759 9.165111 39 H 7.133432 9.701813 9.904215 5.828865 7.706014 40 H 4.942602 7.310853 8.057561 3.620668 5.761751 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803280 4.510668 2.595920 5.984756 5.857772 43 H 7.264571 2.562312 4.511242 5.760903 5.065351 44 H 3.722410 2.353767 6.364870 3.362122 2.057698 45 H 3.608894 3.924612 6.695733 2.604274 2.064520 46 H 4.261738 4.762674 5.517310 2.577103 5.221341 47 H 3.561548 4.510445 6.540254 3.914635 5.947737 48 H 4.657979 3.647272 4.821306 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880381 12.119891 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952662 0.000000 11 C 2.215242 1.322381 5.802419 11.828403 2.082995 12 C 2.447473 3.601515 3.330017 10.004797 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053287 5.715104 15 C 5.695357 6.873499 3.149659 10.342603 6.713840 16 C 4.969038 6.487230 1.306935 8.894886 6.191882 17 C 6.459076 8.140167 2.311142 7.761823 7.728999 18 C 5.744220 7.660535 1.378913 6.863047 7.061680 19 C 8.941312 11.189116 6.481599 1.169066 10.067374 20 C 6.237571 8.344115 2.458080 5.399326 7.546449 21 C 7.286040 9.360428 3.740119 4.834658 8.561281 22 C 8.038985 10.194135 4.881402 3.513952 9.270704 23 C 7.881966 10.123268 5.089519 2.593180 9.077234 24 C 6.922371 9.191458 4.239566 3.515749 8.125018 25 C 6.039187 8.263497 2.856004 4.837379 7.312741 26 C 3.643247 4.128040 4.446671 11.409489 4.248031 27 C 3.952121 4.385783 5.226629 11.642115 4.357479 28 C 4.918929 4.777876 6.574989 12.974513 5.004463 29 C 5.552611 4.951069 7.235638 14.029524 5.518921 30 C 5.332185 4.711064 6.699509 13.846436 5.424421 31 C 4.435200 4.291558 5.366327 12.599317 4.814527 32 H 2.100168 2.148738 6.885948 10.973610 1.081388 33 H 3.241929 2.153459 6.144768 12.585956 3.145405 34 H 3.443891 5.363327 2.010191 8.228216 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347317 9.004024 3.354551 7.716394 8.599030 37 H 7.700594 9.645747 4.088898 5.638207 8.961926 38 H 8.930876 11.043917 5.844187 3.493941 10.136589 39 H 7.083647 9.357090 4.875632 3.497670 8.213506 40 H 5.453521 7.657763 2.495828 5.652341 6.713957 41 H 3.856479 4.717923 4.988228 10.872141 4.372495 42 H 6.461344 5.622916 8.310418 15.045033 6.277035 43 H 6.113335 5.232335 7.451141 14.734225 6.123194 44 H 3.296974 3.924174 3.825355 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047695 2.957848 9.607867 6.689420 47 H 6.661498 7.842824 3.453826 10.519046 7.715660 48 H 5.895608 6.772262 4.157422 11.301404 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563971 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910350 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790985 3.907863 4.701208 18 C 6.752525 4.300294 4.268138 3.664742 4.344841 19 C 10.824857 8.918110 8.954649 8.915428 9.236510 20 C 7.604729 5.292655 5.291704 4.925258 5.461590 21 C 8.635641 6.386921 6.566386 6.147953 6.742717 22 C 9.596795 7.465776 7.634574 7.344875 7.855236 23 C 9.653680 7.627993 7.656015 7.542655 7.914031 24 C 8.744908 6.740534 6.597702 6.588671 6.859729 25 C 7.683106 5.526185 5.331795 5.225053 5.556330 26 C 3.246002 2.521869 1.519405 2.531644 3.014471 27 C 3.883236 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741536 3.805401 4.755037 4.661643 29 C 4.505435 5.089123 4.347359 5.119209 5.140531 30 C 3.956286 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970108 5.605943 5.843114 4.944191 5.711595 37 H 8.835376 6.575814 6.874485 6.320230 7.015886 38 H 10.448270 8.352274 8.609773 8.280079 8.829041 39 H 9.027945 7.177379 6.926028 7.062038 7.208184 40 H 7.096720 4.991542 4.581049 4.591885 4.798157 41 H 4.367044 3.856999 2.731054 3.843269 3.763802 42 H 5.321656 6.136786 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170815 2.845064 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170568 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806148 24 C 5.537403 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587200 10.638898 7.431945 28 C 6.124172 8.520644 7.937115 11.989096 8.813137 29 C 6.565298 8.951098 8.559979 13.004778 9.582455 30 C 5.851571 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507729 7.753432 32 H 7.057045 8.507905 7.740648 10.170739 8.059785 33 H 5.518748 7.246701 7.083314 11.545643 8.085256 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705002 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905263 7.166947 6.337469 9.912355 7.000303 42 H 7.629593 10.017275 9.638269 14.034360 10.657042 43 H 6.491892 8.693152 8.630864 13.643547 9.852467 44 H 3.087393 4.704214 4.657571 9.628751 5.810782 45 H 2.635486 3.934287 3.485103 7.940276 4.364389 46 H 2.767035 4.827865 4.182985 8.539179 5.062358 47 H 2.709160 4.544882 4.408954 9.405561 5.572301 48 H 3.437284 5.731459 5.399260 10.211815 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729250 27 C 8.786545 9.710290 9.469292 8.228961 7.124395 28 C 10.167529 11.096465 10.839083 9.581546 8.497250 29 C 10.895243 11.921837 11.793653 10.595613 9.433061 30 C 10.339414 11.460216 11.492284 10.391080 9.145836 31 C 8.975846 10.115790 10.201885 9.148841 7.875293 32 H 9.038098 9.613048 9.299425 8.348139 7.687467 33 H 9.095380 10.151500 10.316424 9.440591 8.298575 34 H 5.222339 6.105611 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142796 1.084555 41 H 8.376253 9.187215 8.812778 7.516663 6.511049 42 H 11.975129 12.993441 12.840455 11.623784 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800201 7.975524 8.298643 7.513061 6.253808 45 H 5.387976 6.442661 6.650919 5.853924 4.671859 46 H 6.405686 7.389110 7.279689 6.133616 4.911918 47 H 6.747354 7.898612 8.070649 7.123013 5.823594 48 H 7.807942 8.906282 8.912277 7.802882 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137272 5.033452 5.599910 6.218227 6.294828 33 H 3.331189 4.159326 4.558572 4.299044 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385501 9.232232 10.594553 11.206644 10.528680 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172408 8.265988 9.571938 10.681426 10.616889 40 H 5.888070 6.165052 7.521652 8.513251 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162338 5.134611 5.198933 4.239024 45 H 3.452433 4.428801 5.662861 6.124075 5.460022 46 H 3.367960 3.681515 4.792439 5.532290 5.331660 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901838 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780013 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317581 5.221536 0.000000 35 H 2.806973 7.024716 4.436371 3.509413 0.000000 36 H 7.768308 9.359239 8.087268 5.301962 5.188678 37 H 9.148132 9.514222 9.191475 5.773453 6.829423 38 H 11.056752 10.465510 10.980443 7.143301 8.951946 39 H 9.446260 8.324569 9.793602 5.017467 8.071791 40 H 7.105983 7.098505 7.729700 2.723035 5.608295 41 H 3.368773 4.893388 4.849416 3.167186 4.476707 42 H 3.388084 6.892951 5.063736 6.928185 6.006459 43 H 2.136554 7.015328 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411618 3.244075 46 H 4.338789 7.413632 6.377344 2.599426 3.061066 47 H 4.487574 8.574618 6.704550 3.878335 2.513375 48 H 3.170201 7.589856 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244652 7.448322 5.499927 42 H 11.038927 12.289242 14.000289 11.671774 9.542825 43 H 9.615555 11.148971 13.137813 11.564773 9.231446 44 H 5.563128 6.821616 8.796150 8.043344 5.808974 45 H 4.830385 5.587912 7.306128 6.369208 4.284219 46 H 5.851982 6.835932 8.407984 6.369384 4.053439 47 H 5.453081 6.920829 8.816594 7.552859 5.192770 48 H 6.739347 8.086655 9.892515 8.071559 5.697266 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207604 4.699951 0.000000 45 H 4.469729 7.181296 6.132355 1.771868 0.000000 46 H 3.478383 6.493977 6.183938 4.677958 4.361586 47 H 4.837101 6.901371 6.074939 4.793385 4.918253 48 H 3.442178 5.181587 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849539446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2780 2665. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000490 -0.000000359 0.000001489 2 9 -0.000001405 0.000000085 0.000001306 3 9 -0.000002795 0.000000768 -0.000000864 4 8 -0.000000489 0.000000149 -0.000000427 5 7 -0.000000381 0.000000051 -0.000000042 6 7 -0.000000296 0.000000266 -0.000000817 7 7 -0.000001019 0.000000349 -0.000000484 8 7 0.000000532 -0.000000168 0.000000411 9 7 0.000003670 -0.000000533 -0.000001976 10 6 -0.000000554 0.000000123 -0.000000782 11 6 -0.000000987 0.000000199 0.000000037 12 6 -0.000000228 0.000000057 0.000000396 13 6 -0.000000683 0.000000072 0.000000279 14 6 -0.000000426 0.000000032 0.000000694 15 6 -0.000000862 0.000000069 0.000000589 16 6 0.000000383 -0.000000240 0.000000819 17 6 0.000001516 -0.000000504 0.000001145 18 6 0.000001388 -0.000000407 0.000000320 19 6 0.000003047 -0.000000402 -0.000001699 20 6 0.000001793 -0.000000391 -0.000000200 21 6 0.000002396 -0.000000488 -0.000000198 22 6 0.000002786 -0.000000550 -0.000000374 23 6 0.000002840 -0.000000506 -0.000001115 24 6 0.000002000 -0.000000205 -0.000001417 25 6 0.000001381 -0.000000154 -0.000000664 26 6 -0.000001321 0.000000287 0.000000252 27 6 -0.000001714 0.000000453 -0.000000425 28 6 -0.000002371 0.000000614 -0.000000380 29 6 -0.000002691 0.000000553 0.000000228 30 6 -0.000002359 0.000000436 0.000000699 31 6 -0.000001775 0.000000291 0.000000745 32 1 -0.000000562 0.000000374 -0.000001394 33 1 -0.000001095 0.000000169 0.000000607 34 1 -0.000000019 0.000000105 -0.000000440 35 1 -0.000000692 -0.000000020 0.000001220 36 1 0.000001798 -0.000000617 0.000001335 37 1 0.000002614 -0.000000686 0.000000553 38 1 0.000003421 -0.000000725 -0.000000327 39 1 0.000001866 -0.000000154 -0.000001727 40 1 0.000001060 -0.000000123 -0.000000797 41 1 -0.000001505 0.000000454 -0.000000773 42 1 -0.000003261 0.000000710 0.000000181 43 1 -0.000002612 0.000000395 0.000001208 44 1 -0.000000356 -0.000000068 0.000000860 45 1 0.000000246 -0.000000112 0.000000181 46 1 -0.000000686 0.000000136 0.000000133 47 1 -0.000000717 0.000000005 0.000000996 48 1 -0.000001367 0.000000209 0.000000639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003670 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000035 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 134 Trust test= 0.00D+00 RLast= 9.55D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 ITU= 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00219 0.00315 0.00583 0.00607 Eigenvalues --- 0.00713 0.00805 0.00953 0.01299 0.01491 Eigenvalues --- 0.01770 0.01859 0.01872 0.01947 0.01998 Eigenvalues --- 0.02049 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02196 0.02207 0.02208 0.02218 0.02229 Eigenvalues --- 0.02241 0.02251 0.02271 0.02335 0.02432 Eigenvalues --- 0.02632 0.02938 0.03807 0.04375 0.04576 Eigenvalues --- 0.04973 0.05240 0.05305 0.05429 0.05597 Eigenvalues --- 0.05648 0.05830 0.06465 0.06840 0.07035 Eigenvalues --- 0.07795 0.08184 0.08609 0.09127 0.12366 Eigenvalues --- 0.12799 0.14799 0.15140 0.15402 0.15693 Eigenvalues --- 0.15873 0.15938 0.15980 0.15999 0.16013 Eigenvalues --- 0.16027 0.16053 0.16298 0.16401 0.17999 Eigenvalues --- 0.19141 0.19272 0.20208 0.20580 0.21480 Eigenvalues --- 0.21934 0.22171 0.22744 0.23071 0.23232 Eigenvalues --- 0.23578 0.23963 0.24716 0.24953 0.25005 Eigenvalues --- 0.25163 0.25298 0.26046 0.26559 0.26925 Eigenvalues --- 0.28635 0.28735 0.30290 0.30463 0.31331 Eigenvalues --- 0.32608 0.33535 0.33921 0.34397 0.34491 Eigenvalues --- 0.34596 0.34650 0.34806 0.35167 0.35346 Eigenvalues --- 0.35396 0.35466 0.35519 0.35527 0.35553 Eigenvalues --- 0.35933 0.35973 0.36092 0.36664 0.36997 Eigenvalues --- 0.38014 0.39225 0.39693 0.41525 0.42192 Eigenvalues --- 0.42689 0.43248 0.44190 0.45350 0.45651 Eigenvalues --- 0.46013 0.46661 0.47095 0.47208 0.48205 Eigenvalues --- 0.48885 0.49346 0.49518 0.49918 0.50505 Eigenvalues --- 0.51678 0.51862 0.53048 0.54574 0.57318 Eigenvalues --- 0.61948 0.62910 1.27404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.00255054D-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= 1.67075299D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 -0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 -0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 -0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.004294D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119138 6.732518 2 9 0 -1.803776 10.940491 2.996050 3 9 0 2.389831 9.349994 -0.061223 4 8 0 1.184742 8.320884 4.460774 5 7 0 1.092980 11.284485 4.951488 6 7 0 2.380358 11.051877 5.318093 7 7 0 2.220248 12.969415 4.100022 8 7 0 -0.463666 7.306941 6.529714 9 7 0 3.539810 3.964045 12.103399 10 6 0 3.003848 12.093693 4.783390 11 6 0 1.024063 12.419382 4.223702 12 6 0 0.045828 10.324109 5.215890 13 6 0 0.056652 9.131727 4.223251 14 6 0 -1.257234 8.303654 4.407638 15 6 0 -1.270194 7.079251 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392681 8.099642 18 6 0 -0.862687 7.023908 7.818930 19 6 0 2.790178 4.486663 11.374263 20 6 0 0.071713 6.376193 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645796 5.601359 10.966849 23 6 0 1.875801 5.122803 10.486940 24 6 0 2.198796 5.276639 9.130308 25 6 0 1.304630 5.896005 8.273029 26 6 0 0.169395 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988599 28 6 0 1.342942 9.736415 0.693252 29 6 0 0.407538 10.602375 0.147272 30 6 0 -0.664470 10.996172 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070345 12.227339 4.902233 33 1 0 0.090703 12.798654 3.829352 34 1 0 1.032282 7.882798 5.316705 35 1 0 -2.099170 8.953714 4.149173 36 1 0 -2.714830 7.264420 9.016372 37 1 0 -1.179097 6.595649 10.492202 38 1 0 0.396908 5.487939 12.016531 39 1 0 3.148570 4.907450 8.758163 40 1 0 1.552447 6.009477 7.223281 41 1 0 1.997060 8.581107 2.381977 42 1 0 0.521072 10.960453 -0.869283 43 1 0 -1.421843 11.678350 0.572183 44 1 0 -0.907443 10.855147 5.170798 45 1 0 0.181779 9.945582 6.231837 46 1 0 -0.407541 6.442086 3.701686 47 1 0 -2.179266 6.492770 3.644796 48 1 0 -1.228694 7.381411 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235446 4.791635 0.000000 5 N 5.390531 3.511875 5.527328 3.005354 0.000000 6 N 6.195252 4.786572 5.642122 3.102067 1.358620 7 N 7.521481 4.639834 5.517692 4.776113 2.198799 8 N 2.566950 5.242649 7.467059 2.832992 4.553549 9 N 9.351854 12.655770 13.353236 9.107036 10.522625 10 C 7.371356 5.257158 5.601355 4.200871 2.081944 11 C 6.333112 3.419200 5.444910 4.108492 1.349967 12 C 3.972753 2.954430 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883449 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834662 15 C 3.767844 3.929558 5.584693 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972287 4.316165 17 C 1.712778 6.225655 9.545143 5.027330 5.968514 18 C 2.547732 6.283744 8.836648 4.141415 5.495396 19 C 8.185856 11.530428 12.433126 8.066908 9.504889 20 C 3.980545 7.573196 9.575704 4.831141 6.284407 21 C 4.689026 8.672846 10.953682 6.185116 7.344654 22 C 6.064040 9.901534 11.777619 7.072149 8.287488 23 C 6.766772 10.173407 11.375285 6.857110 8.319878 24 C 6.303004 9.258992 10.055494 5.665711 7.401323 25 C 4.991266 7.934452 9.086664 4.519701 6.333494 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626859 2.350610 2.642181 3.596458 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772227 3.622122 2.354021 4.941210 4.900571 30 C 6.839015 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287189 6.308313 5.978221 4.876677 3.123476 33 H 6.261987 2.781405 5.684701 4.652531 2.134586 34 H 4.176942 4.772646 5.737396 0.973540 3.421775 35 H 2.827726 2.316081 6.167301 3.358816 4.033116 36 H 2.444855 7.112510 10.621201 6.089027 6.869034 37 H 4.402769 8.686781 11.475994 6.703901 7.605723 38 H 6.756448 10.767656 12.835862 8.107757 9.165113 39 H 7.133431 9.701817 9.904213 5.828868 7.706023 40 H 4.942601 7.310856 8.057559 3.620670 5.761759 41 H 6.559473 4.515544 2.591270 2.246993 3.837708 42 H 8.803281 4.510668 2.595920 5.984756 5.857769 43 H 7.264573 2.562312 4.511242 5.760903 5.065351 44 H 3.722411 2.353769 6.364869 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762671 5.517310 2.577103 5.221341 47 H 3.561549 4.510441 6.540256 3.914635 5.947736 48 H 4.657980 3.647268 4.821309 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856032 6.720894 0.000000 9 N 9.880388 12.119899 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952669 0.000000 11 C 2.215242 1.322381 5.802421 11.828411 2.082996 12 C 2.447473 3.601515 3.330018 10.004803 3.473955 13 C 3.207065 4.407287 2.986696 10.046595 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149659 10.342600 6.713839 16 C 4.969037 6.487230 1.306935 8.894885 6.191882 17 C 6.459073 8.140167 2.311142 7.761823 7.728997 18 C 5.744220 7.660536 1.378913 6.863047 7.061679 19 C 8.941319 11.189123 6.481599 1.169066 10.067381 20 C 6.237572 8.344117 2.458080 5.399326 7.546450 21 C 7.286039 9.360429 3.740118 4.834659 8.561281 22 C 8.038986 10.194138 4.881401 3.513952 9.270705 23 C 7.881972 10.123274 5.089519 2.593180 9.077240 24 C 6.922378 9.191465 4.239566 3.515749 8.125025 25 C 6.039193 8.263502 2.856004 4.837378 7.312746 26 C 3.643246 4.128038 4.446671 11.409489 4.248030 27 C 3.952117 4.385777 5.226629 11.642113 4.357475 28 C 4.918926 4.777870 6.574988 12.974511 5.004458 29 C 5.552609 4.951064 7.235638 14.029523 5.518917 30 C 5.332185 4.711062 6.699509 13.846437 5.424421 31 C 4.435201 4.291558 5.366328 12.599318 4.814528 32 H 2.100168 2.148739 6.885947 10.973617 1.081388 33 H 3.241929 2.153459 6.144770 12.585965 3.145405 34 H 3.443889 5.363324 2.010190 8.228216 4.680078 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347315 9.004025 3.354551 7.716393 8.599029 37 H 7.700590 9.645745 4.088898 5.638207 8.961922 38 H 8.930876 11.043920 5.844186 3.493942 10.136590 39 H 7.083658 9.357100 4.875632 3.497669 8.213516 40 H 5.453529 7.657770 2.495828 5.652340 6.713964 41 H 3.856475 4.717916 4.988226 10.872138 4.372489 42 H 6.461341 5.622911 8.310417 15.045032 6.277031 43 H 6.113335 5.232335 7.451141 14.734227 6.123195 44 H 3.296974 3.924174 3.825358 10.739008 4.120956 45 H 2.625370 4.224163 2.732720 9.029418 3.830986 46 H 5.624529 7.047693 2.957848 9.607863 6.689418 47 H 6.661497 7.842823 3.453825 10.519042 7.715659 48 H 5.895607 6.772260 4.157422 11.301401 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396143 2.910351 2.515285 1.500156 2.483935 17 C 7.100246 4.665223 4.790984 3.907863 4.701209 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824865 8.918116 8.954651 8.915427 9.236507 20 C 7.604732 5.292658 5.291704 4.925257 5.461589 21 C 8.635643 6.386922 6.566385 6.147952 6.742717 22 C 9.596799 7.465779 7.634574 7.344874 7.855235 23 C 9.653687 7.627998 7.656016 7.542655 7.914029 24 C 8.744916 6.740541 6.597704 6.588671 6.859726 25 C 7.683112 5.526191 5.331796 5.225053 5.556328 26 C 3.245999 2.521869 1.519405 2.531644 3.014471 27 C 3.883231 3.605628 2.533142 3.606133 3.647279 28 C 4.445680 4.741534 3.805401 4.755038 4.661644 29 C 4.505430 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385210 3.843009 4.429215 4.714279 31 C 3.284799 3.094347 2.554124 3.136399 3.689766 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688179 4.728253 5.888662 34 H 4.666402 2.635005 1.925440 2.499081 3.044801 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605942 5.843113 4.944191 5.711595 37 H 8.835376 6.575813 6.874483 6.320230 7.015886 38 H 10.448273 8.352276 8.609773 8.280079 8.829040 39 H 9.027955 7.177387 6.926031 7.062038 7.208180 40 H 7.096727 4.991549 4.581051 4.591885 4.798153 41 H 4.367038 3.856997 2.731054 3.843269 3.763804 42 H 5.321651 6.136785 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798579 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226876 1.375335 0.000000 19 C 7.735015 6.606696 5.693982 0.000000 20 C 3.590476 2.532624 1.463770 4.230261 0.000000 21 C 4.723098 3.010712 2.499012 3.714600 1.404093 22 C 5.977689 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207660 4.269871 1.424114 2.806148 24 C 5.537402 4.951560 3.761029 2.451353 2.425935 25 C 4.153570 3.775847 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343489 6.781644 27 C 4.873577 7.236565 6.587199 10.638897 7.431943 28 C 6.124172 8.520644 7.937114 11.989095 8.813136 29 C 6.565299 8.951098 8.559978 13.004778 9.582454 30 C 5.851572 8.152259 7.944985 12.773383 9.095205 31 C 4.507567 6.787436 6.584073 11.507731 7.753433 32 H 7.057044 8.507903 7.740647 10.170745 8.059785 33 H 5.518750 7.246703 7.083317 11.545651 8.085260 34 H 2.499447 4.261477 3.254186 7.163655 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601568 2.937629 37 H 4.833329 2.705002 2.725785 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672603 3.409497 39 H 6.178500 5.896209 4.631602 2.673853 3.409480 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166945 6.337466 9.912352 7.000300 42 H 7.629593 10.017276 9.638269 14.034359 10.657041 43 H 6.491892 8.693153 8.630864 13.643549 9.852467 44 H 3.087395 4.704215 4.657574 9.628758 5.810785 45 H 2.635486 3.934286 3.485104 7.940283 4.364393 46 H 2.767035 4.827866 4.182985 8.539176 5.062357 47 H 2.709160 4.544883 4.408954 9.405557 5.572300 48 H 3.437284 5.731460 5.399260 10.211813 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414356 2.788825 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786542 9.710288 9.469291 8.228961 7.124394 28 C 10.167527 11.096464 10.839081 9.581545 8.497249 29 C 10.895242 11.921836 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492285 10.391081 9.145836 31 C 8.975846 10.115791 10.201886 9.148843 7.875295 32 H 9.038096 9.613049 9.299430 8.348146 7.687472 33 H 9.095383 10.151505 10.316431 9.440599 8.298581 34 H 5.222337 6.105610 5.921185 4.764073 3.572307 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898209 4.226575 5.274750 5.301695 4.310589 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396350 3.873355 3.397384 2.142795 1.084555 41 H 8.376250 9.187211 8.812775 7.516661 6.511047 42 H 11.975128 12.993440 12.840454 11.623783 10.480672 43 H 11.045305 12.216957 12.334994 11.284167 10.008606 44 H 6.800204 7.975528 8.298649 7.513068 6.253814 45 H 5.387977 6.442665 6.650926 5.853932 4.671866 46 H 6.405685 7.389109 7.279686 6.133612 4.911915 47 H 6.747353 7.898611 8.070645 7.123008 5.823590 48 H 7.807942 8.906281 8.912275 7.802880 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385020 32 H 5.137271 5.033449 5.599906 6.218225 6.294828 33 H 3.331187 4.159321 4.558567 4.299039 3.487299 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991331 4.940055 5.001688 4.064698 36 H 7.256384 8.307046 9.583872 9.977578 9.129078 37 H 8.385499 9.232229 10.594551 11.206643 10.528680 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172409 8.265988 9.571937 10.681426 10.616890 40 H 5.888071 6.165052 7.521651 8.513251 8.321521 41 H 2.148822 1.082532 2.148115 3.406760 3.872005 42 H 3.911606 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134610 5.198931 4.239023 45 H 3.452433 4.428800 5.662859 6.124074 5.460021 46 H 3.367959 3.681515 4.792439 5.532289 5.331658 47 H 4.013161 4.697801 5.624837 5.984403 5.466739 48 H 2.673780 3.133153 3.901840 4.280965 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780015 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317579 5.221535 0.000000 35 H 2.806974 7.024716 4.436372 3.509413 0.000000 36 H 7.768309 9.359236 8.087270 5.301960 5.188678 37 H 9.148132 9.514217 9.191476 5.773450 6.829423 38 H 11.056753 10.465509 10.980447 7.143300 8.951945 39 H 9.446263 8.324580 9.793612 5.017470 8.071791 40 H 7.105985 7.098512 7.729707 2.723038 5.608295 41 H 3.368773 4.893383 4.849412 3.167185 4.476708 42 H 3.388084 6.892948 5.063731 6.928185 6.006461 43 H 2.136554 7.015329 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411618 3.244074 46 H 4.338787 7.413631 6.377343 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170199 7.589855 5.745139 3.689991 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673302 2.456501 0.000000 39 H 6.324669 4.958388 4.304135 0.000000 40 H 4.795801 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448320 5.499926 42 H 11.038927 12.289241 14.000288 11.671774 9.542825 43 H 9.615556 11.148971 13.137814 11.564775 9.231448 44 H 5.563129 6.821617 8.796153 8.043353 5.808981 45 H 4.830384 5.587910 7.306131 6.369219 4.284229 46 H 5.851982 6.835933 8.407983 6.369379 4.053435 47 H 5.453082 6.920830 8.816593 7.552853 5.192765 48 H 6.739348 8.086655 9.892514 8.071555 5.697263 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624383 6.207603 4.699951 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493977 6.183935 4.677959 4.361587 47 H 4.837103 6.901372 6.074938 4.793386 4.918254 48 H 3.442180 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850589483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000001 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2731. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3125 1563. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2934 2733. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 4 cycles NFock= 4 Conv=0.10D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=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 -0.000000412 0.000001549 2 9 -0.000001351 0.000000123 0.000001294 3 9 -0.000002666 0.000000757 -0.000000954 4 8 -0.000000462 0.000000206 -0.000000433 5 7 -0.000000577 0.000000165 -0.000000069 6 7 -0.000000260 0.000000128 -0.000000646 7 7 -0.000000990 0.000000276 -0.000000391 8 7 0.000000629 -0.000000159 0.000000074 9 7 0.000003450 -0.000000414 -0.000002137 10 6 -0.000000633 0.000000408 -0.000000996 11 6 -0.000000758 0.000000135 0.000000188 12 6 -0.000000303 -0.000000053 0.000000263 13 6 -0.000000598 0.000000170 0.000000087 14 6 -0.000000573 -0.000000042 0.000000799 15 6 -0.000000817 0.000000120 0.000000649 16 6 0.000000138 -0.000000120 0.000000682 17 6 0.000001190 -0.000000483 0.000001078 18 6 0.000001142 -0.000000270 0.000000453 19 6 0.000003295 -0.000000517 -0.000001561 20 6 0.000001700 -0.000000372 0.000000013 21 6 0.000002482 -0.000000633 0.000000257 22 6 0.000002985 -0.000000606 -0.000000558 23 6 0.000002555 -0.000000355 -0.000001117 24 6 0.000002072 -0.000000318 -0.000001099 25 6 0.000001740 -0.000000316 -0.000000831 26 6 -0.000001463 0.000000285 0.000000162 27 6 -0.000001773 0.000000454 -0.000000290 28 6 -0.000002423 0.000000573 -0.000000323 29 6 -0.000002784 0.000000629 0.000000156 30 6 -0.000002402 0.000000401 0.000000817 31 6 -0.000001625 0.000000227 0.000000752 32 1 -0.000000556 0.000000335 -0.000001421 33 1 -0.000001142 0.000000151 0.000000560 34 1 -0.000000009 0.000000017 -0.000000362 35 1 -0.000000639 -0.000000075 0.000001233 36 1 0.000001826 -0.000000629 0.000001335 37 1 0.000002560 -0.000000653 0.000000509 38 1 0.000003410 -0.000000705 -0.000000416 39 1 0.000001889 -0.000000138 -0.000001773 40 1 0.000001050 -0.000000077 -0.000000955 41 1 -0.000001482 0.000000478 -0.000000824 42 1 -0.000003243 0.000000709 0.000000166 43 1 -0.000002609 0.000000403 0.000001189 44 1 -0.000000274 -0.000000065 0.000000853 45 1 0.000000286 -0.000000083 0.000000285 46 1 -0.000000693 0.000000133 0.000000128 47 1 -0.000000727 0.000000003 0.000000996 48 1 -0.000001374 0.000000210 0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003450 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000042 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 135 DE= 1.82D-11 DEPred=-1.00D-12 R=-1.81D+01 Trust test=-1.81D+01 RLast= 1.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 ITU= -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00219 0.00313 0.00582 0.00608 Eigenvalues --- 0.00713 0.00806 0.00956 0.01309 0.01491 Eigenvalues --- 0.01770 0.01860 0.01872 0.01947 0.01998 Eigenvalues --- 0.02049 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02196 0.02207 0.02208 0.02218 0.02229 Eigenvalues --- 0.02241 0.02251 0.02271 0.02338 0.02431 Eigenvalues --- 0.02637 0.02939 0.03805 0.04372 0.04574 Eigenvalues --- 0.04973 0.05241 0.05302 0.05426 0.05598 Eigenvalues --- 0.05648 0.05830 0.06468 0.06849 0.07018 Eigenvalues --- 0.07799 0.08175 0.08611 0.09128 0.12367 Eigenvalues --- 0.12791 0.14797 0.15149 0.15399 0.15690 Eigenvalues --- 0.15875 0.15935 0.15983 0.15998 0.16013 Eigenvalues --- 0.16027 0.16054 0.16299 0.16402 0.17995 Eigenvalues --- 0.19102 0.19273 0.20237 0.20581 0.21476 Eigenvalues --- 0.21925 0.22178 0.22749 0.23071 0.23218 Eigenvalues --- 0.23576 0.23965 0.24693 0.24951 0.24999 Eigenvalues --- 0.25166 0.25306 0.26055 0.26553 0.26937 Eigenvalues --- 0.28624 0.28703 0.30258 0.30465 0.31272 Eigenvalues --- 0.32559 0.33551 0.33931 0.34395 0.34490 Eigenvalues --- 0.34596 0.34661 0.34799 0.35125 0.35344 Eigenvalues --- 0.35399 0.35458 0.35519 0.35527 0.35551 Eigenvalues --- 0.35935 0.35968 0.36091 0.36672 0.36997 Eigenvalues --- 0.37993 0.39232 0.39750 0.41593 0.42198 Eigenvalues --- 0.42660 0.43245 0.44199 0.45352 0.45663 Eigenvalues --- 0.45982 0.46661 0.47089 0.47198 0.48213 Eigenvalues --- 0.48874 0.49401 0.49540 0.49907 0.50501 Eigenvalues --- 0.51677 0.51857 0.53041 0.54576 0.57256 Eigenvalues --- 0.61932 0.62906 1.27398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.35579421D-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= 1.66983560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000423 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 -0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 -0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.247995D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119137 6.732516 2 9 0 -1.803772 10.940496 2.996054 3 9 0 2.389826 9.349992 -0.061228 4 8 0 1.184742 8.320880 4.460771 5 7 0 1.092983 11.284482 4.951490 6 7 0 2.380361 11.051873 5.318093 7 7 0 2.220249 12.969415 4.100027 8 7 0 -0.463668 7.306939 6.529713 9 7 0 3.539811 3.964055 12.103404 10 6 0 3.003850 12.093691 4.783391 11 6 0 1.024065 12.419381 4.223708 12 6 0 0.045831 10.324105 5.215891 13 6 0 0.056653 9.131726 4.223249 14 6 0 -1.257235 8.303653 4.407636 15 6 0 -1.270196 7.079251 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157585 7.392679 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790180 4.486671 11.374266 20 6 0 0.071712 6.376192 8.740875 21 6 0 -0.238646 6.219872 10.101287 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875802 5.122808 10.486942 24 6 0 2.198798 5.276645 9.130310 25 6 0 1.304632 5.896008 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988596 28 6 0 1.342938 9.736414 0.693249 29 6 0 0.407535 10.602377 0.147271 30 6 0 -0.664470 10.996176 0.941097 31 6 0 -0.760944 10.509902 2.234352 32 1 0 4.070348 12.227336 4.902232 33 1 0 0.090704 12.798654 3.829359 34 1 0 1.032282 7.882793 5.316701 35 1 0 -2.099169 8.953714 4.149172 36 1 0 -2.714833 7.264417 9.016369 37 1 0 -1.179102 6.595643 10.492200 38 1 0 0.396905 5.487937 12.016531 39 1 0 3.148574 4.907460 8.758166 40 1 0 1.552449 6.009482 7.223282 41 1 0 1.997058 8.581104 2.381971 42 1 0 0.521069 10.960456 -0.869284 43 1 0 -1.421842 11.678356 0.572187 44 1 0 -0.907440 10.855144 5.170801 45 1 0 0.181783 9.945577 6.231837 46 1 0 -0.407543 6.442085 3.701684 47 1 0 -2.179268 6.492771 3.644794 48 1 0 -1.228695 7.381412 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235446 4.791636 0.000000 5 N 5.390531 3.511872 5.527332 3.005355 0.000000 6 N 6.195254 4.786569 5.642126 3.102068 1.358620 7 N 7.521481 4.639829 5.517701 4.776116 2.198799 8 N 2.566949 5.242648 7.467061 2.832993 4.553548 9 N 9.351854 12.655766 13.353241 9.107036 10.522618 10 C 7.371357 5.257154 5.601361 4.200873 2.081944 11 C 6.333111 3.419195 5.444917 4.108494 1.349967 12 C 3.972753 2.954428 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767843 3.929562 5.584691 2.916127 5.039250 16 C 1.743193 4.193254 7.170871 2.972288 4.316164 17 C 1.712778 6.225654 9.545144 5.027332 5.968515 18 C 2.547732 6.283743 8.836650 4.141417 5.495394 19 C 8.185857 11.530424 12.433129 8.066908 9.504881 20 C 3.980545 7.573194 9.575707 4.831142 6.284405 21 C 4.689027 8.672845 10.953686 6.185118 7.344652 22 C 6.064040 9.901531 11.777622 7.072150 8.287485 23 C 6.766773 10.173404 11.375289 6.857110 8.319872 24 C 6.303005 9.258989 10.055497 5.665710 7.401316 25 C 4.991267 7.934450 9.086666 4.519701 6.333488 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596462 28 C 7.550394 4.080994 1.347045 4.027777 4.537798 29 C 7.772226 3.622122 2.354021 4.941210 4.900574 30 C 6.839014 2.350311 3.611551 4.792171 4.388054 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287191 6.308308 5.978227 4.876679 3.123476 33 H 6.261984 2.781400 5.684707 4.652532 2.134586 34 H 4.176944 4.772646 5.737397 0.973540 3.421776 35 H 2.827727 2.316083 6.167299 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089029 6.869034 37 H 4.402769 8.686780 11.475998 6.703904 7.605724 38 H 6.756448 10.767654 12.835866 8.107759 9.165110 39 H 7.133432 9.701814 9.904216 5.828866 7.706014 40 H 4.942602 7.310853 8.057562 3.620668 5.761751 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803280 4.510668 2.595920 5.984756 5.857772 43 H 7.264571 2.562311 4.511242 5.760903 5.065350 44 H 3.722409 2.353767 6.364871 3.362122 2.057698 45 H 3.608894 3.924612 6.695733 2.604274 2.064520 46 H 4.261738 4.762674 5.517310 2.577103 5.221341 47 H 3.561548 4.510445 6.540254 3.914635 5.947737 48 H 4.657979 3.647272 4.821306 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880381 12.119892 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952662 0.000000 11 C 2.215242 1.322381 5.802419 11.828403 2.082995 12 C 2.447473 3.601515 3.330016 10.004797 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695357 6.873499 3.149659 10.342603 6.713840 16 C 4.969039 6.487230 1.306935 8.894886 6.191883 17 C 6.459076 8.140167 2.311142 7.761823 7.728999 18 C 5.744221 7.660535 1.378913 6.863048 7.061680 19 C 8.941313 11.189116 6.481600 1.169066 10.067375 20 C 6.237571 8.344115 2.458080 5.399326 7.546450 21 C 7.286040 9.360428 3.740119 4.834658 8.561282 22 C 8.038985 10.194135 4.881402 3.513951 9.270704 23 C 7.881967 10.123268 5.089519 2.593180 9.077235 24 C 6.922372 9.191458 4.239566 3.515749 8.125018 25 C 6.039188 8.263497 2.856004 4.837379 7.312742 26 C 3.643247 4.128040 4.446671 11.409489 4.248031 27 C 3.952120 4.385783 5.226630 11.642115 4.357479 28 C 4.918929 4.777877 6.574989 12.974514 5.004463 29 C 5.552611 4.951069 7.235638 14.029525 5.518920 30 C 5.332185 4.711064 6.699509 13.846436 5.424421 31 C 4.435199 4.291557 5.366327 12.599317 4.814527 32 H 2.100168 2.148738 6.885949 10.973611 1.081388 33 H 3.241929 2.153459 6.144768 12.585956 3.145405 34 H 3.443892 5.363327 2.010191 8.228216 4.680081 35 H 5.082799 5.897935 3.324712 10.952835 6.025155 36 H 7.347318 9.004024 3.354551 7.716394 8.599031 37 H 7.700594 9.645746 4.088898 5.638206 8.961926 38 H 8.930876 11.043917 5.844187 3.493940 10.136589 39 H 7.083648 9.357091 4.875633 3.497670 8.213507 40 H 5.453522 7.657764 2.495829 5.652341 6.713958 41 H 3.856479 4.717924 4.988228 10.872142 4.372495 42 H 6.461343 5.622916 8.310418 15.045034 6.277035 43 H 6.113334 5.232334 7.451140 14.734225 6.123193 44 H 3.296974 3.924174 3.825354 10.739000 4.120956 45 H 2.625370 4.224163 2.732718 9.029410 3.830986 46 H 5.624530 7.047695 2.957848 9.607868 6.689420 47 H 6.661498 7.842825 3.453825 10.519047 7.715660 48 H 5.895608 6.772263 4.157422 11.301405 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563971 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910350 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790985 3.907863 4.701208 18 C 6.752525 4.300293 4.268138 3.664742 4.344841 19 C 10.824857 8.918110 8.954649 8.915428 9.236510 20 C 7.604729 5.292655 5.291704 4.925258 5.461591 21 C 8.635640 6.386920 6.566386 6.147953 6.742718 22 C 9.596794 7.465776 7.634574 7.344875 7.855236 23 C 9.653680 7.627992 7.656015 7.542656 7.914031 24 C 8.744908 6.740534 6.597702 6.588672 6.859729 25 C 7.683106 5.526185 5.331795 5.225053 5.556331 26 C 3.246002 2.521869 1.519405 2.531644 3.014471 27 C 3.883237 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741536 3.805401 4.755037 4.661643 29 C 4.505435 5.089123 4.347359 5.119208 5.140531 30 C 3.956286 4.385211 3.843009 4.429215 4.714281 31 C 3.284799 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970108 5.605943 5.843114 4.944191 5.711595 37 H 8.835375 6.575814 6.874485 6.320231 7.015887 38 H 10.448269 8.352273 8.609773 8.280079 8.829041 39 H 9.027946 7.177379 6.926028 7.062039 7.208185 40 H 7.096720 4.991542 4.581049 4.591885 4.798157 41 H 4.367044 3.856999 2.731054 3.843269 3.763802 42 H 5.321657 6.136786 5.430822 6.169833 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170815 2.845064 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170568 1.092352 48 H 5.798581 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806148 24 C 5.537403 4.951561 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587200 10.638898 7.431945 28 C 6.124172 8.520644 7.937115 11.989097 8.813138 29 C 6.565298 8.951098 8.559979 13.004779 9.582455 30 C 5.851571 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507729 7.753432 32 H 7.057046 8.507906 7.740649 10.170740 8.059786 33 H 5.518748 7.246700 7.083314 11.545643 8.085256 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695620 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833330 2.705002 2.725786 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631603 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905263 7.166948 6.337469 9.912355 7.000303 42 H 7.629593 10.017275 9.638269 14.034361 10.657042 43 H 6.491891 8.693152 8.630864 13.643547 9.852467 44 H 3.087393 4.704213 4.657571 9.628750 5.810781 45 H 2.635486 3.934287 3.485102 7.940275 4.364389 46 H 2.767035 4.827865 4.182985 8.539180 5.062358 47 H 2.709160 4.544882 4.408954 9.405562 5.572301 48 H 3.437284 5.731460 5.399260 10.211816 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953351 6.729251 27 C 8.786545 9.710290 9.469292 8.228962 7.124395 28 C 10.167529 11.096466 10.839083 9.581547 8.497250 29 C 10.895243 11.921838 11.793654 10.595614 9.433061 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975846 10.115790 10.201885 9.148841 7.875294 32 H 9.038098 9.613049 9.299426 8.348140 7.687468 33 H 9.095379 10.151500 10.316424 9.440591 8.298575 34 H 5.222339 6.105611 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142796 1.084555 41 H 8.376253 9.187215 8.812778 7.516663 6.511049 42 H 11.975129 12.993441 12.840455 11.623784 10.480673 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800200 7.975523 8.298643 7.513061 6.253808 45 H 5.387975 6.442660 6.650919 5.853924 4.671859 46 H 6.405686 7.389111 7.279689 6.133616 4.911918 47 H 6.747354 7.898613 8.070649 7.123013 5.823594 48 H 7.807942 8.906283 8.912277 7.802883 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137272 5.033452 5.599910 6.218226 6.294827 33 H 3.331190 4.159326 4.558573 4.299044 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256384 8.307047 9.583872 9.977578 9.129077 37 H 8.385501 9.232232 10.594554 11.206644 10.528680 38 H 10.114414 10.744327 12.131003 12.924276 12.415009 39 H 8.172408 8.265989 9.571938 10.681427 10.616889 40 H 5.888070 6.165052 7.521652 8.513251 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162338 5.134611 5.198933 4.239024 45 H 3.452433 4.428801 5.662861 6.124075 5.460022 46 H 3.367960 3.681515 4.792439 5.532290 5.331660 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901838 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780013 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317582 5.221536 0.000000 35 H 2.806973 7.024716 4.436370 3.509413 0.000000 36 H 7.768308 9.359239 8.087267 5.301962 5.188678 37 H 9.148132 9.514222 9.191474 5.773453 6.829424 38 H 11.056752 10.465510 10.980442 7.143301 8.951946 39 H 9.446261 8.324571 9.793603 5.017468 8.071791 40 H 7.105983 7.098506 7.729701 2.723035 5.608295 41 H 3.368773 4.893389 4.849417 3.167186 4.476707 42 H 3.388084 6.892950 5.063737 6.928186 6.006459 43 H 2.136554 7.015327 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730984 2.411618 3.244076 46 H 4.338789 7.413633 6.377344 2.599426 3.061066 47 H 4.487574 8.574618 6.704550 3.878335 2.513375 48 H 3.170202 7.589856 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933412 10.244652 7.448322 5.499928 42 H 11.038927 12.289242 14.000289 11.671775 9.542825 43 H 9.615555 11.148970 13.137812 11.564773 9.231446 44 H 5.563127 6.821615 8.796149 8.043344 5.808974 45 H 4.830385 5.587911 7.306128 6.369208 4.284219 46 H 5.851982 6.835933 8.407984 6.369384 4.053439 47 H 5.453081 6.920829 8.816594 7.552860 5.192770 48 H 6.739348 8.086655 9.892515 8.071559 5.697266 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469729 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493978 6.183938 4.677958 4.361586 47 H 4.837101 6.901371 6.074940 4.793385 4.918253 48 H 3.442177 5.181587 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849333940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1275 225. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000637 -0.000000432 0.000001511 2 9 -0.000001298 0.000000040 0.000001231 3 9 -0.000002706 0.000000735 -0.000000934 4 8 -0.000000478 0.000000157 -0.000000453 5 7 -0.000000512 0.000000146 -0.000000126 6 7 -0.000000236 0.000000123 -0.000000727 7 7 -0.000001072 0.000000178 -0.000000394 8 7 0.000000677 -0.000000115 0.000000097 9 7 0.000003517 -0.000000426 -0.000002122 10 6 -0.000000544 0.000000354 -0.000000913 11 6 -0.000000924 0.000000263 0.000000011 12 6 -0.000000225 0.000000038 0.000000410 13 6 -0.000000732 0.000000094 0.000000227 14 6 -0.000000417 0.000000041 0.000000759 15 6 -0.000000872 0.000000081 0.000000587 16 6 0.000000260 -0.000000210 0.000000860 17 6 0.000001339 -0.000000401 0.000001078 18 6 0.000001163 -0.000000370 0.000000407 19 6 0.000003143 -0.000000461 -0.000001640 20 6 0.000001702 -0.000000366 -0.000000098 21 6 0.000002436 -0.000000598 0.000000202 22 6 0.000003025 -0.000000624 -0.000000556 23 6 0.000002653 -0.000000429 -0.000001067 24 6 0.000002059 -0.000000315 -0.000001053 25 6 0.000001664 -0.000000239 -0.000000856 26 6 -0.000001353 0.000000354 0.000000163 27 6 -0.000001814 0.000000457 -0.000000278 28 6 -0.000002351 0.000000586 -0.000000330 29 6 -0.000002750 0.000000623 0.000000161 30 6 -0.000002441 0.000000423 0.000000860 31 6 -0.000001757 0.000000253 0.000000809 32 1 -0.000000564 0.000000343 -0.000001371 33 1 -0.000001065 0.000000145 0.000000633 34 1 -0.000000017 0.000000102 -0.000000425 35 1 -0.000000657 -0.000000049 0.000001232 36 1 0.000001821 -0.000000632 0.000001363 37 1 0.000002576 -0.000000655 0.000000486 38 1 0.000003405 -0.000000699 -0.000000411 39 1 0.000001844 -0.000000130 -0.000001788 40 1 0.000001038 -0.000000086 -0.000000908 41 1 -0.000001484 0.000000445 -0.000000787 42 1 -0.000003245 0.000000713 0.000000146 43 1 -0.000002596 0.000000393 0.000001185 44 1 -0.000000330 -0.000000070 0.000000865 45 1 0.000000251 -0.000000109 0.000000187 46 1 -0.000000690 0.000000131 0.000000128 47 1 -0.000000708 0.000000002 0.000000987 48 1 -0.000001369 0.000000196 0.000000653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003517 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000033 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 136 DE= -1.23D-11 DEPred=-1.25D-12 R= 9.84D+00 Trust test= 9.84D+00 RLast= 1.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 ITU= -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00219 0.00314 0.00582 0.00608 Eigenvalues --- 0.00712 0.00805 0.00952 0.01297 0.01491 Eigenvalues --- 0.01769 0.01860 0.01873 0.01947 0.01997 Eigenvalues --- 0.02049 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02196 0.02207 0.02208 0.02218 0.02229 Eigenvalues --- 0.02241 0.02251 0.02271 0.02335 0.02431 Eigenvalues --- 0.02633 0.02940 0.03809 0.04376 0.04576 Eigenvalues --- 0.04975 0.05241 0.05302 0.05422 0.05597 Eigenvalues --- 0.05648 0.05830 0.06475 0.06846 0.07037 Eigenvalues --- 0.07793 0.08183 0.08607 0.09126 0.12363 Eigenvalues --- 0.12793 0.14798 0.15147 0.15402 0.15687 Eigenvalues --- 0.15870 0.15933 0.15985 0.15998 0.16013 Eigenvalues --- 0.16028 0.16053 0.16299 0.16401 0.17985 Eigenvalues --- 0.19147 0.19271 0.20269 0.20581 0.21477 Eigenvalues --- 0.21909 0.22175 0.22755 0.23072 0.23227 Eigenvalues --- 0.23570 0.23969 0.24710 0.24962 0.25000 Eigenvalues --- 0.25158 0.25304 0.26059 0.26544 0.26960 Eigenvalues --- 0.28644 0.28684 0.30258 0.30445 0.31304 Eigenvalues --- 0.32538 0.33543 0.33943 0.34400 0.34488 Eigenvalues --- 0.34594 0.34672 0.34796 0.35123 0.35342 Eigenvalues --- 0.35400 0.35454 0.35519 0.35529 0.35549 Eigenvalues --- 0.35944 0.35967 0.36114 0.36668 0.37003 Eigenvalues --- 0.38005 0.39243 0.39847 0.41665 0.42196 Eigenvalues --- 0.42537 0.43255 0.44209 0.45347 0.45673 Eigenvalues --- 0.46010 0.46663 0.47088 0.47199 0.48231 Eigenvalues --- 0.48954 0.49447 0.49546 0.49998 0.50458 Eigenvalues --- 0.51659 0.51893 0.53076 0.54585 0.57216 Eigenvalues --- 0.62075 0.62942 1.27440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-9.43945159D-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= 1.67116517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000372 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 -0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 -0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A23 1.86419 -0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 -0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 -0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A43 2.10245 0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 0.00000 0.00000 0.00000 0.00000 2.09263 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 -0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 -0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A59 2.08829 0.00000 0.00000 -0.00000 -0.00000 2.08829 A60 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A67 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A75 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 0.00000 0.00000 -0.00000 -0.00000 2.12065 A78 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 -0.00000 0.00000 -0.00000 -0.00000 2.12053 A80 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A81 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A82 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 A83 2.15122 -0.00000 0.00000 -0.00000 -0.00000 2.15122 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D3 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D4 -3.12078 0.00000 0.00000 0.00000 0.00000 -3.12077 D5 1.21597 0.00000 0.00000 -0.00000 -0.00000 1.21597 D6 -0.88239 -0.00000 0.00000 -0.00000 -0.00000 -0.88240 D7 -2.97685 -0.00000 0.00000 -0.00000 -0.00000 -2.97685 D8 0.01038 0.00000 0.00000 0.00000 0.00000 0.01038 D9 3.04117 0.00000 0.00000 0.00000 0.00000 3.04117 D10 -0.01290 -0.00000 0.00000 -0.00000 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0.00824 D29 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D30 1.21866 -0.00000 0.00000 -0.00000 -0.00000 1.21866 D31 -2.95184 -0.00000 0.00000 -0.00000 -0.00000 -2.95184 D32 -0.83302 0.00000 0.00000 0.00000 0.00000 -0.83302 D33 -2.95926 -0.00000 0.00000 -0.00000 -0.00000 -2.95927 D34 -0.84658 -0.00000 0.00000 -0.00000 -0.00000 -0.84658 D35 1.27224 0.00000 0.00000 0.00000 0.00000 1.27224 D36 -0.87873 -0.00000 0.00000 -0.00000 -0.00000 -0.87873 D37 1.23395 -0.00000 0.00000 -0.00000 -0.00000 1.23395 D38 -2.93041 0.00000 0.00000 0.00000 0.00000 -2.93041 D39 -0.99108 0.00000 0.00000 -0.00000 -0.00000 -0.99108 D40 1.14850 -0.00000 0.00000 -0.00000 -0.00000 1.14849 D41 -3.07705 0.00000 0.00000 -0.00000 -0.00000 -3.07705 D42 -3.09853 -0.00000 0.00000 -0.00000 -0.00000 -3.09853 D43 -0.95895 -0.00000 0.00000 -0.00000 -0.00000 -0.95895 D44 1.09869 -0.00000 0.00000 -0.00000 -0.00000 1.09869 D45 1.06549 -0.00000 0.00000 -0.00000 -0.00000 1.06548 D46 -3.07812 -0.00000 0.00000 -0.00000 -0.00000 -3.07812 D47 -1.02049 -0.00000 0.00000 -0.00000 -0.00000 -1.02049 D48 0.01566 -0.00000 0.00000 -0.00000 -0.00000 0.01566 D49 -3.09956 -0.00000 0.00000 -0.00000 -0.00000 -3.09956 D50 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 D51 -1.01524 -0.00000 0.00000 -0.00000 -0.00000 -1.01524 D52 -2.07864 0.00000 0.00000 -0.00000 -0.00000 -2.07864 D53 1.08932 -0.00000 0.00000 -0.00000 -0.00000 1.08932 D54 1.02079 -0.00000 0.00000 -0.00000 -0.00000 1.02079 D55 3.11785 -0.00000 0.00000 -0.00000 -0.00000 3.11785 D56 -1.07039 -0.00000 0.00000 -0.00000 -0.00000 -1.07039 D57 -1.11987 0.00000 0.00000 -0.00000 -0.00000 -1.11987 D58 0.97719 0.00000 0.00000 -0.00000 -0.00000 0.97719 D59 3.07214 0.00000 0.00000 0.00000 0.00000 3.07214 D60 3.09148 -0.00000 0.00000 0.00000 0.00000 3.09148 D61 -1.09465 -0.00000 0.00000 0.00000 0.00000 -1.09465 D62 1.00030 0.00000 0.00000 0.00000 0.00000 1.00030 D63 2.27946 -0.00000 0.00000 -0.00000 -0.00000 2.27946 D64 -0.86686 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.12288 D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-9.501243D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732518 2 9 0 -1.803775 10.940491 2.996050 3 9 0 2.389831 9.349993 -0.061223 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092980 11.284485 4.951488 6 7 0 2.380358 11.051877 5.318093 7 7 0 2.220248 12.969415 4.100023 8 7 0 -0.463667 7.306941 6.529714 9 7 0 3.539810 3.964046 12.103399 10 6 0 3.003848 12.093693 4.783390 11 6 0 1.024063 12.419382 4.223703 12 6 0 0.045828 10.324108 5.215891 13 6 0 0.056652 9.131727 4.223251 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270195 7.079251 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392681 8.099642 18 6 0 -0.862688 7.023908 7.818929 19 6 0 2.790179 4.486664 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219874 10.101288 22 6 0 0.645796 5.601359 10.966849 23 6 0 1.875802 5.122804 10.486940 24 6 0 2.198797 5.276640 9.130308 25 6 0 1.304631 5.896006 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988599 28 6 0 1.342942 9.736414 0.693252 29 6 0 0.407538 10.602375 0.147272 30 6 0 -0.664470 10.996172 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070345 12.227338 4.902233 33 1 0 0.090703 12.798654 3.829353 34 1 0 1.032282 7.882798 5.316705 35 1 0 -2.099170 8.953714 4.149173 36 1 0 -2.714831 7.264419 9.016372 37 1 0 -1.179098 6.595648 10.492202 38 1 0 0.396908 5.487938 12.016531 39 1 0 3.148571 4.907452 8.758163 40 1 0 1.552447 6.009478 7.223281 41 1 0 1.997060 8.581107 2.381977 42 1 0 0.521072 10.960453 -0.869283 43 1 0 -1.421842 11.678350 0.572183 44 1 0 -0.907443 10.855147 5.170799 45 1 0 0.181779 9.945581 6.231837 46 1 0 -0.407542 6.442086 3.701686 47 1 0 -2.179266 6.492771 3.644796 48 1 0 -1.228695 7.381411 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390531 3.511874 5.527328 3.005355 0.000000 6 N 6.195252 4.786571 5.642122 3.102067 1.358620 7 N 7.521481 4.639833 5.517694 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553548 9 N 9.351854 12.655769 13.353236 9.107035 10.522624 10 C 7.371357 5.257157 5.601356 4.200872 2.081944 11 C 6.333112 3.419199 5.444911 4.108492 1.349967 12 C 3.972753 2.954429 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883449 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193254 7.170870 2.972287 4.316165 17 C 1.712778 6.225655 9.545143 5.027331 5.968515 18 C 2.547732 6.283743 8.836648 4.141415 5.495395 19 C 8.185857 11.530427 12.433125 8.066908 9.504888 20 C 3.980545 7.573195 9.575704 4.831141 6.284407 21 C 4.689027 8.672846 10.953683 6.185117 7.344654 22 C 6.064040 9.901533 11.777618 7.072149 8.287488 23 C 6.766773 10.173407 11.375285 6.857110 8.319877 24 C 6.303004 9.258991 10.055494 5.665711 7.401322 25 C 4.991267 7.934452 9.086663 4.519700 6.333493 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642180 3.596458 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772227 3.622122 2.354022 4.941209 4.900572 30 C 6.839015 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287190 6.308312 5.978222 4.876678 3.123476 33 H 6.261987 2.781405 5.684702 4.652531 2.134586 34 H 4.176943 4.772645 5.737396 0.973540 3.421775 35 H 2.827727 2.316081 6.167301 3.358816 4.033116 36 H 2.444855 7.112510 10.621202 6.089027 6.869034 37 H 4.402770 8.686781 11.475995 6.703902 7.605724 38 H 6.756448 10.767656 12.835862 8.107757 9.165113 39 H 7.133432 9.701816 9.904212 5.828867 7.706022 40 H 4.942602 7.310854 8.057558 3.620669 5.761757 41 H 6.559473 4.515543 2.591270 2.246992 3.837708 42 H 8.803281 4.510668 2.595920 5.984755 5.857769 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722410 2.353769 6.364869 3.362122 2.057698 45 H 3.608893 3.924613 6.695732 2.604274 2.064520 46 H 4.261738 4.762671 5.517310 2.577103 5.221341 47 H 3.561549 4.510441 6.540256 3.914635 5.947736 48 H 4.657979 3.647268 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856032 6.720894 0.000000 9 N 9.880387 12.119898 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952668 0.000000 11 C 2.215242 1.322381 5.802420 11.828410 2.082996 12 C 2.447473 3.601515 3.330018 10.004802 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342600 6.713839 16 C 4.969038 6.487230 1.306935 8.894886 6.191882 17 C 6.459074 8.140167 2.311142 7.761823 7.728998 18 C 5.744220 7.660536 1.378913 6.863047 7.061680 19 C 8.941318 11.189122 6.481599 1.169066 10.067381 20 C 6.237572 8.344117 2.458080 5.399325 7.546450 21 C 7.286040 9.360429 3.740119 4.834658 8.561282 22 C 8.038986 10.194138 4.881402 3.513952 9.270705 23 C 7.881971 10.123273 5.089519 2.593180 9.077239 24 C 6.922377 9.191464 4.239566 3.515748 8.125024 25 C 6.039192 8.263501 2.856004 4.837378 7.312745 26 C 3.643246 4.128038 4.446670 11.409489 4.248030 27 C 3.952117 4.385778 5.226628 11.642112 4.357475 28 C 4.918926 4.777871 6.574988 12.974510 5.004458 29 C 5.552609 4.951065 7.235638 14.029523 5.518917 30 C 5.332185 4.711062 6.699508 13.846436 5.424421 31 C 4.435200 4.291558 5.366327 12.599318 4.814528 32 H 2.100168 2.148739 6.885947 10.973616 1.081388 33 H 3.241929 2.153459 6.144770 12.585963 3.145405 34 H 3.443889 5.363325 2.010190 8.228215 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347316 9.004025 3.354551 7.716394 8.599029 37 H 7.700591 9.645746 4.088898 5.638207 8.961923 38 H 8.930877 11.043920 5.844187 3.493941 10.136590 39 H 7.083656 9.357099 4.875632 3.497669 8.213515 40 H 5.453527 7.657768 2.495828 5.652341 6.713963 41 H 3.856475 4.717918 4.988226 10.872137 4.372490 42 H 6.461341 5.622912 8.310417 15.045031 6.277032 43 H 6.113334 5.232334 7.451140 14.734226 6.123194 44 H 3.296974 3.924174 3.825356 10.739006 4.120956 45 H 2.625370 4.224163 2.732719 9.029417 3.830986 46 H 5.624529 7.047693 2.957848 9.607863 6.689419 47 H 6.661498 7.842824 3.453825 10.519042 7.715660 48 H 5.895608 6.772261 4.157421 11.301401 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100246 4.665223 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664741 4.344841 19 C 10.824864 8.918115 8.954650 8.915427 9.236508 20 C 7.604732 5.292658 5.291704 4.925257 5.461590 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596799 7.465779 7.634574 7.344875 7.855235 23 C 9.653686 7.627997 7.656016 7.542655 7.914029 24 C 8.744915 6.740540 6.597704 6.588671 6.859726 25 C 7.683111 5.526190 5.331796 5.225053 5.556328 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883232 3.605628 2.533141 3.606132 3.647279 28 C 4.445681 4.741534 3.805401 4.755037 4.661644 29 C 4.505431 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385210 3.843009 4.429215 4.714279 31 C 3.284799 3.094347 2.554124 3.136399 3.689766 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888662 34 H 4.666402 2.635005 1.925440 2.499082 3.044801 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605943 5.843113 4.944191 5.711595 37 H 8.835376 6.575814 6.874484 6.320231 7.015887 38 H 10.448273 8.352276 8.609773 8.280079 8.829040 39 H 9.027954 7.177386 6.926030 7.062038 7.208181 40 H 7.096726 4.991548 4.581050 4.591884 4.798154 41 H 4.367039 3.856997 2.731054 3.843269 3.763804 42 H 5.321652 6.136785 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690578 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806148 24 C 5.537403 4.951561 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873576 7.236565 6.587198 10.638896 7.431943 28 C 6.124172 8.520644 7.937114 11.989094 8.813136 29 C 6.565298 8.951098 8.559978 13.004777 9.582454 30 C 5.851571 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507730 7.753432 32 H 7.057045 8.507904 7.740647 10.170745 8.059785 33 H 5.518750 7.246703 7.083316 11.545650 8.085260 34 H 2.499447 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337466 9.912352 7.000300 42 H 7.629593 10.017276 9.638269 14.034359 10.657041 43 H 6.491892 8.693153 8.630864 13.643548 9.852467 44 H 3.087394 4.704215 4.657573 9.628756 5.810784 45 H 2.635486 3.934287 3.485104 7.940282 4.364392 46 H 2.767035 4.827866 4.182985 8.539176 5.062357 47 H 2.709160 4.544883 4.408954 9.405558 5.572300 48 H 3.437284 5.731460 5.399260 10.211813 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729250 27 C 8.786543 9.710288 9.469290 8.228960 7.124393 28 C 10.167527 11.096463 10.839081 9.581545 8.497248 29 C 10.895242 11.921836 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975847 10.115791 10.201886 9.148842 7.875294 32 H 9.038097 9.613049 9.299430 8.348145 7.687471 33 H 9.095383 10.151505 10.316430 9.440598 8.298580 34 H 5.222337 6.105610 5.921185 4.764073 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146581 1.084731 2.158726 3.409065 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187211 8.812775 7.516660 6.511046 42 H 11.975128 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800203 7.975527 8.298648 7.513067 6.253813 45 H 5.387978 6.442664 6.650925 5.853931 4.671865 46 H 6.405686 7.389109 7.279686 6.133613 4.911915 47 H 6.747354 7.898611 8.070646 7.123009 5.823591 48 H 7.807942 8.906281 8.912275 7.802880 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446142 2.789602 2.382880 1.390838 0.000000 31 C 1.395059 2.379525 2.720222 2.393700 1.385019 32 H 5.137271 5.033449 5.599907 6.218225 6.294828 33 H 3.331188 4.159323 4.558569 4.299040 3.487300 34 H 3.189996 3.604749 4.990864 5.874473 5.631876 35 H 2.728791 3.991331 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129078 37 H 8.385500 9.232230 10.594551 11.206643 10.528680 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172409 8.265987 9.571936 10.681426 10.616889 40 H 5.888070 6.165051 7.521650 8.513250 8.321520 41 H 2.148822 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662859 6.124074 5.460021 46 H 3.367959 3.681515 4.792439 5.532289 5.331658 47 H 4.013161 4.697800 5.624837 5.984403 5.466739 48 H 2.673780 3.133153 3.901840 4.280965 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429247 5.317579 5.221535 0.000000 35 H 2.806974 7.024716 4.436372 3.509413 0.000000 36 H 7.768309 9.359237 8.087270 5.301960 5.188678 37 H 9.148132 9.514218 9.191477 5.773450 6.829424 38 H 11.056752 10.465510 10.980447 7.143299 8.951946 39 H 9.446262 8.324578 9.793610 5.017469 8.071791 40 H 7.105983 7.098511 7.729706 2.723037 5.608295 41 H 3.368773 4.893384 4.849413 3.167185 4.476708 42 H 3.388084 6.892948 5.063732 6.928185 6.006461 43 H 2.136554 7.015329 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338787 7.413632 6.377343 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170199 7.589856 5.745140 3.689991 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304134 0.000000 40 H 4.795802 4.300091 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448320 5.499925 42 H 11.038927 12.289241 14.000287 11.671773 9.542824 43 H 9.615556 11.148971 13.137814 11.564774 9.231446 44 H 5.563129 6.821617 8.796153 8.043351 5.808979 45 H 4.830385 5.587911 7.306131 6.369217 4.284226 46 H 5.851982 6.835933 8.407983 6.369379 4.053435 47 H 5.453082 6.920830 8.816593 7.552854 5.192765 48 H 6.739348 8.086655 9.892514 8.071556 5.697263 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493977 6.183935 4.677959 4.361587 47 H 4.837103 6.901372 6.074938 4.793386 4.918254 48 H 3.442180 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850584588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2771 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 2441 2169. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000655 -0.000000350 0.000001517 2 9 -0.000001425 0.000000155 0.000001343 3 9 -0.000002741 0.000000784 -0.000000895 4 8 -0.000000444 0.000000190 -0.000000413 5 7 -0.000000447 0.000000109 -0.000000038 6 7 -0.000000256 0.000000158 -0.000000657 7 7 -0.000000948 0.000000341 -0.000000425 8 7 0.000000582 -0.000000246 0.000000365 9 7 0.000003559 -0.000000490 -0.000002041 10 6 -0.000000672 0.000000298 -0.000000936 11 6 -0.000000861 0.000000154 0.000000157 12 6 -0.000000284 -0.000000035 0.000000280 13 6 -0.000000581 0.000000134 0.000000164 14 6 -0.000000562 -0.000000046 0.000000751 15 6 -0.000000810 0.000000103 0.000000647 16 6 0.000000209 -0.000000158 0.000000758 17 6 0.000001406 -0.000000552 0.000001057 18 6 0.000001296 -0.000000323 0.000000443 19 6 0.000003353 -0.000000555 -0.000001498 20 6 0.000001743 -0.000000368 -0.000000091 21 6 0.000002415 -0.000000528 -0.000000062 22 6 0.000002761 -0.000000523 -0.000000438 23 6 0.000002635 -0.000000380 -0.000001185 24 6 0.000002029 -0.000000226 -0.000001419 25 6 0.000001523 -0.000000234 -0.000000749 26 6 -0.000001390 0.000000219 0.000000193 27 6 -0.000001685 0.000000444 -0.000000397 28 6 -0.000002453 0.000000601 -0.000000347 29 6 -0.000002732 0.000000579 0.000000193 30 6 -0.000002346 0.000000411 0.000000701 31 6 -0.000001692 0.000000289 0.000000715 32 1 -0.000000547 0.000000341 -0.000001425 33 1 -0.000001175 0.000000170 0.000000546 34 1 -0.000000029 0.000000040 -0.000000393 35 1 -0.000000678 -0.000000037 0.000001210 36 1 0.000001831 -0.000000622 0.000001315 37 1 0.000002594 -0.000000677 0.000000523 38 1 0.000003405 -0.000000726 -0.000000313 39 1 0.000001918 -0.000000156 -0.000001757 40 1 0.000001046 -0.000000103 -0.000000832 41 1 -0.000001497 0.000000484 -0.000000820 42 1 -0.000003254 0.000000702 0.000000199 43 1 -0.000002615 0.000000406 0.000001194 44 1 -0.000000308 -0.000000059 0.000000847 45 1 0.000000275 -0.000000083 0.000000272 46 1 -0.000000692 0.000000140 0.000000136 47 1 -0.000000734 0.000000006 0.000000998 48 1 -0.000001377 0.000000220 0.000000608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003559 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000030 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 137 Trust test= 0.00D+00 RLast= 9.94D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 ITU= 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00219 0.00313 0.00581 0.00610 Eigenvalues --- 0.00712 0.00806 0.00956 0.01308 0.01491 Eigenvalues --- 0.01769 0.01860 0.01873 0.01947 0.01997 Eigenvalues --- 0.02049 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02196 0.02206 0.02208 0.02218 0.02229 Eigenvalues --- 0.02241 0.02251 0.02271 0.02338 0.02431 Eigenvalues --- 0.02639 0.02941 0.03806 0.04372 0.04573 Eigenvalues --- 0.04975 0.05242 0.05300 0.05421 0.05597 Eigenvalues --- 0.05649 0.05830 0.06476 0.06851 0.07025 Eigenvalues --- 0.07797 0.08177 0.08612 0.09129 0.12366 Eigenvalues --- 0.12787 0.14798 0.15147 0.15403 0.15683 Eigenvalues --- 0.15865 0.15931 0.15981 0.15999 0.16014 Eigenvalues --- 0.16028 0.16053 0.16300 0.16402 0.17969 Eigenvalues --- 0.19108 0.19274 0.20253 0.20581 0.21477 Eigenvalues --- 0.21901 0.22170 0.22743 0.23069 0.23231 Eigenvalues --- 0.23567 0.23973 0.24678 0.24951 0.24996 Eigenvalues --- 0.25148 0.25305 0.26060 0.26549 0.26953 Eigenvalues --- 0.28595 0.28680 0.30237 0.30439 0.31294 Eigenvalues --- 0.32528 0.33550 0.33917 0.34398 0.34487 Eigenvalues --- 0.34593 0.34676 0.34792 0.35128 0.35342 Eigenvalues --- 0.35399 0.35454 0.35520 0.35528 0.35548 Eigenvalues --- 0.35947 0.35967 0.36103 0.36658 0.37006 Eigenvalues --- 0.37986 0.39254 0.39822 0.41592 0.42213 Eigenvalues --- 0.42523 0.43280 0.44220 0.45347 0.45665 Eigenvalues --- 0.45977 0.46663 0.47093 0.47204 0.48229 Eigenvalues --- 0.48900 0.49469 0.49559 0.49968 0.50435 Eigenvalues --- 0.51637 0.51888 0.53066 0.54575 0.57209 Eigenvalues --- 0.62008 0.62922 1.27444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-8.40475120D-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= 1.67044412D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 -0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 -0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 -0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 -0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 -0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 -0.00000 0.00000 -0.00000 -0.00000 1.98707 A40 2.13953 -0.00000 0.00000 -0.00000 -0.00000 2.13953 A41 2.15658 0.00000 0.00000 0.00000 0.00000 2.15658 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 -0.00000 0.00000 -0.00000 -0.00000 2.10245 A44 2.24841 -0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20323 -0.00000 0.00000 -0.00000 -0.00000 2.20323 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09698 -0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A51 2.11139 0.00000 0.00000 0.00000 0.00000 2.11139 A52 2.09653 -0.00000 0.00000 0.00000 0.00000 2.09653 A53 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A54 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A55 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A56 2.08980 0.00000 0.00000 -0.00000 -0.00000 2.08980 A57 2.09630 0.00000 0.00000 -0.00000 -0.00000 2.09630 A58 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A59 2.08829 -0.00000 0.00000 0.00000 0.00000 2.08829 A60 2.09317 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A61 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A62 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A63 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A64 2.08014 -0.00000 0.00000 -0.00000 -0.00000 2.08014 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A68 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 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-0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-9.194234D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119136 6.732516 2 9 0 -1.803772 10.940496 2.996055 3 9 0 2.389826 9.349992 -0.061228 4 8 0 1.184742 8.320880 4.460771 5 7 0 1.092983 11.284482 4.951490 6 7 0 2.380362 11.051873 5.318092 7 7 0 2.220250 12.969414 4.100028 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539811 3.964056 12.103404 10 6 0 3.003851 12.093690 4.783391 11 6 0 1.024065 12.419381 4.223708 12 6 0 0.045831 10.324105 5.215891 13 6 0 0.056653 9.131726 4.223249 14 6 0 -1.257235 8.303653 4.407636 15 6 0 -1.270196 7.079252 3.493593 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157585 7.392678 8.099639 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790180 4.486671 11.374267 20 6 0 0.071711 6.376192 8.740875 21 6 0 -0.238647 6.219871 10.101287 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875802 5.122808 10.486942 24 6 0 2.198799 5.276646 9.130311 25 6 0 1.304632 5.896009 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988596 28 6 0 1.342938 9.736414 0.693249 29 6 0 0.407535 10.602377 0.147271 30 6 0 -0.664470 10.996176 0.941097 31 6 0 -0.760944 10.509902 2.234352 32 1 0 4.070348 12.227335 4.902231 33 1 0 0.090704 12.798654 3.829359 34 1 0 1.032282 7.882793 5.316701 35 1 0 -2.099169 8.953715 4.149172 36 1 0 -2.714833 7.264416 9.016369 37 1 0 -1.179103 6.595642 10.492199 38 1 0 0.396905 5.487937 12.016530 39 1 0 3.148575 4.907461 8.758166 40 1 0 1.552450 6.009483 7.223282 41 1 0 1.997057 8.581103 2.381971 42 1 0 0.521068 10.960456 -0.869284 43 1 0 -1.421842 11.678356 0.572187 44 1 0 -0.907440 10.855144 5.170802 45 1 0 0.181783 9.945577 6.231837 46 1 0 -0.407544 6.442085 3.701684 47 1 0 -2.179268 6.492772 3.644794 48 1 0 -1.228696 7.381412 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669830 4.235445 4.791636 0.000000 5 N 5.390532 3.511872 5.527332 3.005356 0.000000 6 N 6.195254 4.786569 5.642125 3.102068 1.358620 7 N 7.521481 4.639829 5.517701 4.776116 2.198799 8 N 2.566950 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655766 13.353241 9.107036 10.522618 10 C 7.371358 5.257153 5.601361 4.200873 2.081944 11 C 6.333111 3.419195 5.444917 4.108494 1.349967 12 C 3.972754 2.954428 5.855869 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767843 3.929562 5.584691 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972288 4.316165 17 C 1.712778 6.225654 9.545144 5.027332 5.968515 18 C 2.547732 6.283743 8.836650 4.141417 5.495395 19 C 8.185857 11.530424 12.433130 8.066908 9.504881 20 C 3.980545 7.573194 9.575707 4.831142 6.284405 21 C 4.689027 8.672845 10.953686 6.185118 7.344653 22 C 6.064040 9.901531 11.777622 7.072150 8.287485 23 C 6.766773 10.173404 11.375289 6.857110 8.319871 24 C 6.303005 9.258988 10.055497 5.665710 7.401315 25 C 4.991267 7.934450 9.086666 4.519700 6.333488 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596462 28 C 7.550394 4.080994 1.347045 4.027777 4.537798 29 C 7.772226 3.622122 2.354022 4.941210 4.900574 30 C 6.839014 2.350311 3.611551 4.792171 4.388054 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287192 6.308308 5.978227 4.876679 3.123476 33 H 6.261985 2.781400 5.684708 4.652533 2.134586 34 H 4.176944 4.772646 5.737397 0.973540 3.421776 35 H 2.827727 2.316083 6.167299 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089029 6.869034 37 H 4.402769 8.686780 11.475998 6.703904 7.605725 38 H 6.756448 10.767654 12.835866 8.107759 9.165111 39 H 7.133432 9.701813 9.904216 5.828865 7.706013 40 H 4.942602 7.310853 8.057561 3.620668 5.761750 41 H 6.559474 4.515544 2.591270 2.246994 3.837712 42 H 8.803280 4.510668 2.595920 5.984756 5.857772 43 H 7.264571 2.562312 4.511242 5.760903 5.065350 44 H 3.722410 2.353767 6.364871 3.362122 2.057698 45 H 3.608894 3.924612 6.695733 2.604274 2.064520 46 H 4.261737 4.762674 5.517310 2.577103 5.221341 47 H 3.561548 4.510445 6.540254 3.914635 5.947737 48 H 4.657979 3.647272 4.821306 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880381 12.119891 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952662 0.000000 11 C 2.215242 1.322381 5.802419 11.828403 2.082995 12 C 2.447473 3.601515 3.330016 10.004797 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695357 6.873499 3.149659 10.342604 6.713840 16 C 4.969039 6.487230 1.306935 8.894886 6.191883 17 C 6.459077 8.140167 2.311142 7.761824 7.729000 18 C 5.744221 7.660536 1.378913 6.863048 7.061680 19 C 8.941312 11.189116 6.481600 1.169066 10.067375 20 C 6.237571 8.344115 2.458080 5.399326 7.546450 21 C 7.286041 9.360428 3.740119 4.834658 8.561282 22 C 8.038985 10.194135 4.881402 3.513952 9.270704 23 C 7.881966 10.123268 5.089519 2.593180 9.077235 24 C 6.922371 9.191458 4.239566 3.515749 8.125018 25 C 6.039187 8.263496 2.856004 4.837379 7.312741 26 C 3.643247 4.128041 4.446671 11.409489 4.248031 27 C 3.952120 4.385784 5.226629 11.642115 4.357479 28 C 4.918929 4.777877 6.574989 12.974514 5.004463 29 C 5.552611 4.951069 7.235638 14.029525 5.518920 30 C 5.332185 4.711064 6.699509 13.846436 5.424420 31 C 4.435199 4.291557 5.366327 12.599317 4.814527 32 H 2.100168 2.148738 6.885949 10.973611 1.081388 33 H 3.241929 2.153459 6.144768 12.585956 3.145405 34 H 3.443892 5.363327 2.010191 8.228216 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347319 9.004025 3.354551 7.716394 8.599031 37 H 7.700595 9.645747 4.088898 5.638207 8.961927 38 H 8.930877 11.043918 5.844187 3.493941 10.136590 39 H 7.083647 9.357090 4.875632 3.497670 8.213505 40 H 5.453520 7.657762 2.495828 5.652341 6.713957 41 H 3.856479 4.717924 4.988228 10.872142 4.372496 42 H 6.461343 5.622916 8.310418 15.045034 6.277034 43 H 6.113334 5.232334 7.451140 14.734225 6.123193 44 H 3.296974 3.924174 3.825354 10.739000 4.120956 45 H 2.625370 4.224163 2.732718 9.029410 3.830986 46 H 5.624530 7.047695 2.957849 9.607868 6.689420 47 H 6.661498 7.842825 3.453826 10.519047 7.715660 48 H 5.895608 6.772263 4.157422 11.301405 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563971 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910350 2.515285 1.500156 2.483934 17 C 7.100245 4.665224 4.790985 3.907863 4.701208 18 C 6.752525 4.300294 4.268138 3.664742 4.344841 19 C 10.824857 8.918109 8.954649 8.915428 9.236511 20 C 7.604729 5.292655 5.291704 4.925258 5.461591 21 C 8.635641 6.386920 6.566386 6.147953 6.742718 22 C 9.596795 7.465776 7.634574 7.344875 7.855236 23 C 9.653679 7.627992 7.656015 7.542656 7.914032 24 C 8.744907 6.740533 6.597702 6.588672 6.859730 25 C 7.683105 5.526184 5.331795 5.225053 5.556331 26 C 3.246002 2.521869 1.519405 2.531644 3.014471 27 C 3.883237 3.605630 2.533142 3.606132 3.647278 28 C 4.445687 4.741536 3.805401 4.755037 4.661642 29 C 4.505435 5.089123 4.347359 5.119208 5.140531 30 C 3.956286 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970108 5.605943 5.843114 4.944191 5.711595 37 H 8.835376 6.575814 6.874485 6.320231 7.015886 38 H 10.448269 8.352273 8.609773 8.280079 8.829041 39 H 9.027945 7.177378 6.926028 7.062039 7.208185 40 H 7.096719 4.991541 4.581048 4.591885 4.798157 41 H 4.367045 3.856999 2.731054 3.843269 3.763802 42 H 5.321657 6.136786 5.430822 6.169834 6.107951 43 H 4.457037 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170815 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424115 2.806148 24 C 5.537403 4.951561 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587200 10.638898 7.431945 28 C 6.124172 8.520644 7.937115 11.989097 8.813138 29 C 6.565298 8.951098 8.559979 13.004779 9.582455 30 C 5.851571 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507729 7.753432 32 H 7.057046 8.507907 7.740649 10.170740 8.059786 33 H 5.518748 7.246701 7.083314 11.545642 8.085256 34 H 2.499448 4.261480 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705002 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631603 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591471 2.151778 41 H 4.905263 7.166948 6.337469 9.912356 7.000304 42 H 7.629593 10.017275 9.638269 14.034361 10.657042 43 H 6.491892 8.693152 8.630864 13.643547 9.852467 44 H 3.087393 4.704214 4.657571 9.628750 5.810781 45 H 2.635486 3.934288 3.485103 7.940275 4.364389 46 H 2.767035 4.827865 4.182985 8.539180 5.062358 47 H 2.709160 4.544882 4.408955 9.405562 5.572302 48 H 3.437284 5.731459 5.399260 10.211816 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729250 27 C 8.786545 9.710290 9.469292 8.228962 7.124395 28 C 10.167530 11.096466 10.839083 9.581547 8.497250 29 C 10.895243 11.921838 11.793654 10.595614 9.433061 30 C 10.339414 11.460216 11.492284 10.391080 9.145836 31 C 8.975846 10.115790 10.201885 9.148841 7.875293 32 H 9.038099 9.613050 9.299426 8.348139 7.687468 33 H 9.095379 10.151499 10.316423 9.440590 8.298574 34 H 5.222339 6.105611 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376254 9.187215 8.812778 7.516663 6.511049 42 H 11.975130 12.993441 12.840455 11.623784 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800200 7.975523 8.298642 7.513060 6.253807 45 H 5.387976 6.442660 6.650918 5.853923 4.671858 46 H 6.405686 7.389111 7.279690 6.133617 4.911919 47 H 6.747354 7.898613 8.070650 7.123014 5.823595 48 H 7.807942 8.906283 8.912278 7.802883 6.527035 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137271 5.033452 5.599910 6.218226 6.294827 33 H 3.331190 4.159327 4.558574 4.299045 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256385 8.307047 9.583872 9.977578 9.129077 37 H 8.385501 9.232232 10.594554 11.206644 10.528680 38 H 10.114414 10.744327 12.131003 12.924276 12.415009 39 H 8.172408 8.265988 9.571938 10.681427 10.616889 40 H 5.888070 6.165052 7.521652 8.513251 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662861 6.124075 5.460022 46 H 3.367960 3.681515 4.792439 5.532290 5.331660 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901838 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317582 5.221536 0.000000 35 H 2.806973 7.024716 4.436370 3.509413 0.000000 36 H 7.768308 9.359240 8.087268 5.301962 5.188678 37 H 9.148132 9.514223 9.191475 5.773453 6.829423 38 H 11.056752 10.465511 10.980442 7.143301 8.951946 39 H 9.446260 8.324569 9.793602 5.017467 8.071791 40 H 7.105983 7.098505 7.729700 2.723035 5.608295 41 H 3.368773 4.893389 4.849417 3.167186 4.476707 42 H 3.388084 6.892950 5.063737 6.928185 6.006459 43 H 2.136554 7.015327 3.761919 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730984 2.411617 3.244076 46 H 4.338789 7.413633 6.377344 2.599426 3.061066 47 H 4.487574 8.574618 6.704550 3.878335 2.513375 48 H 3.170201 7.589856 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933412 10.244652 7.448322 5.499927 42 H 11.038927 12.289242 14.000289 11.671775 9.542825 43 H 9.615555 11.148970 13.137812 11.564773 9.231446 44 H 5.563128 6.821615 8.796149 8.043343 5.808973 45 H 4.830386 5.587912 7.306128 6.369207 4.284218 46 H 5.851981 6.835933 8.407984 6.369385 4.053440 47 H 5.453080 6.920829 8.816594 7.552860 5.192771 48 H 6.739347 8.086655 9.892515 8.071560 5.697266 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469729 7.181296 6.132355 1.771868 0.000000 46 H 3.478383 6.493977 6.183938 4.677958 4.361586 47 H 4.837101 6.901371 6.074939 4.793385 4.918254 48 H 3.442177 5.181586 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849262859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2344 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3267. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1275 225. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000635 -0.000000425 0.000001511 2 9 -0.000001392 0.000000076 0.000001299 3 9 -0.000002793 0.000000763 -0.000000866 4 8 -0.000000485 0.000000150 -0.000000445 5 7 -0.000000454 0.000000099 -0.000000084 6 7 -0.000000279 0.000000217 -0.000000789 7 7 -0.000001040 0.000000274 -0.000000444 8 7 0.000000697 -0.000000167 0.000000250 9 7 0.000003647 -0.000000518 -0.000002003 10 6 -0.000000525 0.000000221 -0.000000835 11 6 -0.000000977 0.000000212 0.000000028 12 6 -0.000000228 0.000000062 0.000000390 13 6 -0.000000701 0.000000070 0.000000282 14 6 -0.000000396 0.000000033 0.000000714 15 6 -0.000000875 0.000000074 0.000000597 16 6 0.000000164 -0.000000141 0.000000745 17 6 0.000001393 -0.000000423 0.000001071 18 6 0.000001252 -0.000000433 0.000000511 19 6 0.000003010 -0.000000374 -0.000001740 20 6 0.000001844 -0.000000409 -0.000000198 21 6 0.000002390 -0.000000509 -0.000000087 22 6 0.000002894 -0.000000593 -0.000000408 23 6 0.000002819 -0.000000502 -0.000001094 24 6 0.000001994 -0.000000230 -0.000001305 25 6 0.000001471 -0.000000190 -0.000000681 26 6 -0.000001367 0.000000315 0.000000278 27 6 -0.000001721 0.000000447 -0.000000407 28 6 -0.000002376 0.000000645 -0.000000429 29 6 -0.000002702 0.000000553 0.000000243 30 6 -0.000002346 0.000000426 0.000000701 31 6 -0.000001749 0.000000271 0.000000747 32 1 -0.000000567 0.000000361 -0.000001383 33 1 -0.000001066 0.000000155 0.000000626 34 1 -0.000000014 0.000000108 -0.000000437 35 1 -0.000000673 -0.000000042 0.000001236 36 1 0.000001820 -0.000000625 0.000001341 37 1 0.000002594 -0.000000674 0.000000540 38 1 0.000003414 -0.000000716 -0.000000353 39 1 0.000001853 -0.000000144 -0.000001740 40 1 0.000001054 -0.000000110 -0.000000839 41 1 -0.000001492 0.000000441 -0.000000764 42 1 -0.000003260 0.000000706 0.000000189 43 1 -0.000002610 0.000000395 0.000001207 44 1 -0.000000338 -0.000000073 0.000000867 45 1 0.000000246 -0.000000115 0.000000190 46 1 -0.000000685 0.000000132 0.000000130 47 1 -0.000000711 0.000000004 0.000000991 48 1 -0.000001366 0.000000204 0.000000644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003647 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000025 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 138 Trust test= 0.00D+00 RLast= 1.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 ITU= 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00219 0.00314 0.00581 0.00609 Eigenvalues --- 0.00711 0.00805 0.00953 0.01297 0.01491 Eigenvalues --- 0.01768 0.01860 0.01873 0.01947 0.01997 Eigenvalues --- 0.02050 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02196 0.02206 0.02208 0.02218 0.02229 Eigenvalues --- 0.02241 0.02251 0.02271 0.02335 0.02431 Eigenvalues --- 0.02635 0.02942 0.03808 0.04375 0.04578 Eigenvalues --- 0.04976 0.05242 0.05300 0.05421 0.05597 Eigenvalues --- 0.05651 0.05831 0.06481 0.06852 0.07045 Eigenvalues --- 0.07794 0.08184 0.08609 0.09126 0.12362 Eigenvalues --- 0.12799 0.14792 0.15138 0.15407 0.15686 Eigenvalues --- 0.15863 0.15930 0.15980 0.15999 0.16014 Eigenvalues --- 0.16028 0.16052 0.16300 0.16401 0.17962 Eigenvalues --- 0.19145 0.19273 0.20267 0.20578 0.21478 Eigenvalues --- 0.21898 0.22177 0.22737 0.23067 0.23241 Eigenvalues --- 0.23569 0.23975 0.24705 0.24960 0.24997 Eigenvalues --- 0.25144 0.25310 0.26060 0.26557 0.26972 Eigenvalues --- 0.28609 0.28691 0.30246 0.30429 0.31338 Eigenvalues --- 0.32509 0.33542 0.33928 0.34403 0.34488 Eigenvalues --- 0.34590 0.34678 0.34798 0.35129 0.35339 Eigenvalues --- 0.35398 0.35455 0.35520 0.35527 0.35547 Eigenvalues --- 0.35955 0.35972 0.36120 0.36654 0.37010 Eigenvalues --- 0.37978 0.39254 0.39906 0.41573 0.42194 Eigenvalues --- 0.42557 0.43277 0.44225 0.45353 0.45650 Eigenvalues --- 0.45966 0.46661 0.47088 0.47211 0.48228 Eigenvalues --- 0.48880 0.49455 0.49559 0.49889 0.50456 Eigenvalues --- 0.51631 0.51881 0.53082 0.54560 0.57333 Eigenvalues --- 0.61980 0.62902 1.27435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-7.42450450D-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= 1.66932176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000489 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 3.29416 -0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 -0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.176311D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119139 6.732518 2 9 0 -1.803776 10.940491 2.996050 3 9 0 2.389831 9.349993 -0.061223 4 8 0 1.184742 8.320884 4.460774 5 7 0 1.092980 11.284486 4.951488 6 7 0 2.380358 11.051878 5.318093 7 7 0 2.220247 12.969416 4.100023 8 7 0 -0.463667 7.306941 6.529714 9 7 0 3.539810 3.964044 12.103398 10 6 0 3.003847 12.093694 4.783389 11 6 0 1.024062 12.419382 4.223703 12 6 0 0.045828 10.324109 5.215891 13 6 0 0.056652 9.131727 4.223251 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270194 7.079251 3.493596 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392683 8.099642 18 6 0 -0.862687 7.023908 7.818930 19 6 0 2.790178 4.486662 11.374263 20 6 0 0.071712 6.376194 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645796 5.601359 10.966849 23 6 0 1.875801 5.122802 10.486940 24 6 0 2.198796 5.276639 9.130308 25 6 0 1.304630 5.896005 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988599 28 6 0 1.342942 9.736414 0.693252 29 6 0 0.407538 10.602375 0.147272 30 6 0 -0.664470 10.996172 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070344 12.227340 4.902232 33 1 0 0.090701 12.798655 3.829353 34 1 0 1.032282 7.882798 5.316705 35 1 0 -2.099170 8.953714 4.149173 36 1 0 -2.714830 7.264421 9.016372 37 1 0 -1.179097 6.595649 10.492202 38 1 0 0.396908 5.487938 12.016531 39 1 0 3.148570 4.907450 8.758162 40 1 0 1.552446 6.009477 7.223281 41 1 0 1.997060 8.581107 2.381977 42 1 0 0.521073 10.960453 -0.869283 43 1 0 -1.421842 11.678350 0.572183 44 1 0 -0.907443 10.855147 5.170799 45 1 0 0.181779 9.945582 6.231837 46 1 0 -0.407541 6.442086 3.701687 47 1 0 -2.179265 6.492770 3.644796 48 1 0 -1.228693 7.381411 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390530 3.511874 5.527328 3.005355 0.000000 6 N 6.195252 4.786571 5.642122 3.102067 1.358620 7 N 7.521480 4.639833 5.517694 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353236 9.107035 10.522626 10 C 7.371356 5.257157 5.601355 4.200872 2.081944 11 C 6.333111 3.419199 5.444912 4.108492 1.349967 12 C 3.972752 2.954429 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883449 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834662 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193254 7.170870 2.972287 4.316165 17 C 1.712778 6.225654 9.545143 5.027331 5.968514 18 C 2.547732 6.283743 8.836648 4.141415 5.495396 19 C 8.185857 11.530428 12.433125 8.066908 9.504889 20 C 3.980545 7.573196 9.575704 4.831141 6.284408 21 C 4.689027 8.672846 10.953682 6.185116 7.344654 22 C 6.064040 9.901534 11.777619 7.072149 8.287489 23 C 6.766773 10.173407 11.375285 6.857110 8.319878 24 C 6.303004 9.258991 10.055494 5.665711 7.401323 25 C 4.991266 7.934452 9.086663 4.519701 6.333495 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642180 3.596458 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772226 3.622122 2.354021 4.941209 4.900571 30 C 6.839014 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287189 6.308312 5.978222 4.876678 3.123476 33 H 6.261986 2.781404 5.684703 4.652532 2.134586 34 H 4.176942 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316081 6.167301 3.358816 4.033116 36 H 2.444855 7.112509 10.621201 6.089027 6.869033 37 H 4.402770 8.686781 11.475994 6.703901 7.605724 38 H 6.756449 10.767656 12.835862 8.107757 9.165114 39 H 7.133431 9.701816 9.904213 5.828867 7.706024 40 H 4.942601 7.310855 8.057559 3.620670 5.761759 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803281 4.510668 2.595920 5.984755 5.857769 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722409 2.353769 6.364870 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762672 5.517310 2.577103 5.221341 47 H 3.561550 4.510442 6.540256 3.914635 5.947736 48 H 4.657980 3.647269 4.821308 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880389 12.119901 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952671 0.000000 11 C 2.215242 1.322381 5.802421 11.828412 2.082996 12 C 2.447473 3.601515 3.330018 10.004803 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342598 6.713839 16 C 4.969038 6.487230 1.306935 8.894886 6.191882 17 C 6.459074 8.140166 2.311142 7.761824 7.728997 18 C 5.744220 7.660536 1.378913 6.863047 7.061680 19 C 8.941320 11.189124 6.481599 1.169066 10.067383 20 C 6.237573 8.344118 2.458080 5.399326 7.546451 21 C 7.286040 9.360429 3.740119 4.834659 8.561282 22 C 8.038987 10.194139 4.881402 3.513952 9.270707 23 C 7.881973 10.123275 5.089519 2.593180 9.077241 24 C 6.922379 9.191466 4.239566 3.515748 8.125026 25 C 6.039194 8.263503 2.856004 4.837378 7.312747 26 C 3.643245 4.128038 4.446671 11.409489 4.248030 27 C 3.952117 4.385778 5.226628 11.642112 4.357475 28 C 4.918925 4.777871 6.574988 12.974510 5.004458 29 C 5.552608 4.951064 7.235638 14.029523 5.518917 30 C 5.332184 4.711062 6.699509 13.846436 5.424420 31 C 4.435200 4.291557 5.366327 12.599318 4.814527 32 H 2.100168 2.148739 6.885948 10.973619 1.081388 33 H 3.241929 2.153459 6.144770 12.585965 3.145405 34 H 3.443889 5.363325 2.010191 8.228216 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347315 9.004024 3.354551 7.716394 8.599029 37 H 7.700591 9.645746 4.088898 5.638207 8.961923 38 H 8.930878 11.043920 5.844187 3.493942 10.136591 39 H 7.083659 9.357101 4.875632 3.497669 8.213518 40 H 5.453529 7.657770 2.495828 5.652341 6.713965 41 H 3.856475 4.717918 4.988226 10.872137 4.372490 42 H 6.461341 5.622911 8.310417 15.045031 6.277031 43 H 6.113334 5.232334 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825357 10.739008 4.120956 45 H 2.625370 4.224163 2.732720 9.029418 3.830986 46 H 5.624529 7.047693 2.957847 9.607862 6.689419 47 H 6.661497 7.842823 3.453825 10.519041 7.715659 48 H 5.895607 6.772261 4.157421 11.301400 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790984 3.907863 4.701209 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824866 8.918116 8.954651 8.915427 9.236507 20 C 7.604732 5.292658 5.291704 4.925257 5.461589 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596799 7.465779 7.634574 7.344875 7.855234 23 C 9.653687 7.627998 7.656016 7.542655 7.914028 24 C 8.744916 6.740541 6.597704 6.588671 6.859725 25 C 7.683112 5.526190 5.331796 5.225052 5.556327 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883232 3.605629 2.533141 3.606132 3.647279 28 C 4.445681 4.741534 3.805401 4.755037 4.661643 29 C 4.505431 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385210 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666403 2.635005 1.925440 2.499081 3.044801 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970108 5.605942 5.843112 4.944191 5.711596 37 H 8.835376 6.575813 6.874484 6.320231 7.015887 38 H 10.448273 8.352276 8.609773 8.280079 8.829039 39 H 9.027956 7.177387 6.926030 7.062038 7.208179 40 H 7.096727 4.991549 4.581051 4.591884 4.798152 41 H 4.367040 3.856997 2.731054 3.843269 3.763803 42 H 5.321652 6.136785 5.430822 6.169834 6.107952 43 H 4.457036 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873576 7.236565 6.587199 10.638896 7.431943 28 C 6.124172 8.520644 7.937114 11.989094 8.813136 29 C 6.565298 8.951098 8.559978 13.004778 9.582454 30 C 5.851571 8.152259 7.944985 12.773383 9.095205 31 C 4.507566 6.787436 6.584072 11.507731 7.753433 32 H 7.057045 8.507903 7.740648 10.170747 8.059786 33 H 5.518749 7.246702 7.083316 11.545651 8.085260 34 H 2.499447 4.261478 3.254187 7.163655 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672602 3.409497 39 H 6.178501 5.896209 4.631602 2.673853 3.409480 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166945 6.337466 9.912352 7.000300 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693152 8.630864 13.643548 9.852467 44 H 3.087394 4.704214 4.657573 9.628757 5.810784 45 H 2.635486 3.934286 3.485104 7.940283 4.364393 46 H 2.767035 4.827866 4.182985 8.539175 5.062356 47 H 2.709160 4.544883 4.408954 9.405556 5.572300 48 H 3.437284 5.731460 5.399260 10.211812 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469290 8.228960 7.124393 28 C 10.167527 11.096463 10.839081 9.581545 8.497248 29 C 10.895242 11.921836 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492285 10.391081 9.145836 31 C 8.975847 10.115791 10.201886 9.148842 7.875294 32 H 9.038097 9.613051 9.299432 8.348148 7.687474 33 H 9.095383 10.151505 10.316431 9.440599 8.298581 34 H 5.222337 6.105610 5.921185 4.764073 3.572306 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187211 8.812775 7.516660 6.511046 42 H 11.975128 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800203 7.975527 8.298649 7.513067 6.253814 45 H 5.387977 6.442665 6.650926 5.853932 4.671866 46 H 6.405685 7.389108 7.279685 6.133611 4.911914 47 H 6.747353 7.898611 8.070645 7.123007 5.823589 48 H 7.807941 8.906281 8.912274 7.802879 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137271 5.033449 5.599906 6.218224 6.294827 33 H 3.331188 4.159323 4.558569 4.299041 3.487300 34 H 3.189996 3.604749 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307045 9.583872 9.977578 9.129077 37 H 8.385499 9.232229 10.594551 11.206643 10.528680 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172409 8.265987 9.571936 10.681426 10.616890 40 H 5.888071 6.165051 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662859 6.124074 5.460021 46 H 3.367960 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317579 5.221536 0.000000 35 H 2.806974 7.024715 4.436371 3.509413 0.000000 36 H 7.768308 9.359236 8.087269 5.301960 5.188678 37 H 9.148132 9.514218 9.191476 5.773450 6.829424 38 H 11.056753 10.465511 10.980447 7.143299 8.951946 39 H 9.446262 8.324582 9.793612 5.017469 8.071790 40 H 7.105984 7.098513 7.729707 2.723038 5.608295 41 H 3.368773 4.893384 4.849413 3.167185 4.476708 42 H 3.388084 6.892947 5.063733 6.928185 6.006461 43 H 2.136554 7.015328 3.761918 6.552818 4.547227 44 H 2.960302 5.170437 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338787 7.413631 6.377344 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170200 7.589855 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795801 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448320 5.499926 42 H 11.038927 12.289241 14.000288 11.671773 9.542824 43 H 9.615556 11.148971 13.137814 11.564774 9.231447 44 H 5.563128 6.821616 8.796153 8.043352 5.808980 45 H 4.830384 5.587911 7.306131 6.369218 4.284228 46 H 5.851982 6.835933 8.407982 6.369377 4.053433 47 H 5.453082 6.920830 8.816593 7.552852 5.192764 48 H 6.739348 8.086655 9.892514 8.071554 5.697262 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793386 4.918254 48 H 3.442180 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850643029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 892 636. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2755 402. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000712 -0.000000367 0.000001517 2 9 -0.000001462 0.000000173 0.000001376 3 9 -0.000002759 0.000000790 -0.000000875 4 8 -0.000000456 0.000000200 -0.000000424 5 7 -0.000000421 0.000000158 -0.000000057 6 7 -0.000000306 0.000000169 -0.000000672 7 7 -0.000000960 0.000000401 -0.000000461 8 7 0.000000613 -0.000000246 0.000000337 9 7 0.000003603 -0.000000523 -0.000001997 10 6 -0.000000637 0.000000239 -0.000000897 11 6 -0.000000896 0.000000063 0.000000212 12 6 -0.000000269 -0.000000022 0.000000263 13 6 -0.000000555 0.000000142 0.000000163 14 6 -0.000000567 -0.000000070 0.000000765 15 6 -0.000000806 0.000000106 0.000000655 16 6 0.000000122 -0.000000111 0.000000705 17 6 0.000001376 -0.000000539 0.000001035 18 6 0.000001287 -0.000000340 0.000000522 19 6 0.000003182 -0.000000438 -0.000001647 20 6 0.000001828 -0.000000394 -0.000000135 21 6 0.000002409 -0.000000516 -0.000000101 22 6 0.000002837 -0.000000563 -0.000000424 23 6 0.000002728 -0.000000433 -0.000001149 24 6 0.000001981 -0.000000213 -0.000001384 25 6 0.000001505 -0.000000244 -0.000000682 26 6 -0.000001413 0.000000209 0.000000240 27 6 -0.000001677 0.000000441 -0.000000409 28 6 -0.000002460 0.000000629 -0.000000409 29 6 -0.000002721 0.000000556 0.000000227 30 6 -0.000002318 0.000000404 0.000000669 31 6 -0.000001640 0.000000271 0.000000667 32 1 -0.000000533 0.000000354 -0.000001431 33 1 -0.000001164 0.000000173 0.000000539 34 1 -0.000000027 0.000000040 -0.000000391 35 1 -0.000000675 -0.000000043 0.000001218 36 1 0.000001824 -0.000000622 0.000001324 37 1 0.000002576 -0.000000672 0.000000546 38 1 0.000003402 -0.000000720 -0.000000328 39 1 0.000001900 -0.000000150 -0.000001741 40 1 0.000001051 -0.000000105 -0.000000834 41 1 -0.000001497 0.000000481 -0.000000809 42 1 -0.000003259 0.000000701 0.000000210 43 1 -0.000002622 0.000000405 0.000001207 44 1 -0.000000305 -0.000000059 0.000000848 45 1 0.000000275 -0.000000081 0.000000269 46 1 -0.000000694 0.000000142 0.000000133 47 1 -0.000000735 0.000000005 0.000000999 48 1 -0.000001376 0.000000221 0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003603 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000028 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 139 Trust test= 0.00D+00 RLast= 1.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 ITU= 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00219 0.00312 0.00580 0.00611 Eigenvalues --- 0.00711 0.00806 0.00957 0.01309 0.01490 Eigenvalues --- 0.01768 0.01860 0.01873 0.01947 0.01997 Eigenvalues --- 0.02049 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02196 0.02206 0.02208 0.02218 0.02229 Eigenvalues --- 0.02241 0.02251 0.02271 0.02338 0.02431 Eigenvalues --- 0.02641 0.02943 0.03806 0.04373 0.04575 Eigenvalues --- 0.04976 0.05243 0.05297 0.05419 0.05597 Eigenvalues --- 0.05650 0.05831 0.06482 0.06862 0.07031 Eigenvalues --- 0.07798 0.08176 0.08613 0.09127 0.12365 Eigenvalues --- 0.12802 0.14787 0.15139 0.15403 0.15684 Eigenvalues --- 0.15866 0.15928 0.15980 0.15999 0.16013 Eigenvalues --- 0.16027 0.16053 0.16301 0.16402 0.17944 Eigenvalues --- 0.19101 0.19277 0.20275 0.20579 0.21479 Eigenvalues --- 0.21891 0.22180 0.22728 0.23066 0.23239 Eigenvalues --- 0.23566 0.23973 0.24670 0.24952 0.24989 Eigenvalues --- 0.25145 0.25324 0.26059 0.26561 0.26962 Eigenvalues --- 0.28545 0.28705 0.30220 0.30430 0.31315 Eigenvalues --- 0.32491 0.33548 0.33918 0.34402 0.34489 Eigenvalues --- 0.34587 0.34678 0.34794 0.35110 0.35336 Eigenvalues --- 0.35396 0.35458 0.35521 0.35524 0.35546 Eigenvalues --- 0.35956 0.35977 0.36111 0.36659 0.37014 Eigenvalues --- 0.37966 0.39248 0.39879 0.41538 0.42181 Eigenvalues --- 0.42656 0.43291 0.44212 0.45359 0.45652 Eigenvalues --- 0.45951 0.46660 0.47087 0.47211 0.48217 Eigenvalues --- 0.48843 0.49432 0.49569 0.49782 0.50498 Eigenvalues --- 0.51626 0.51875 0.53075 0.54558 0.57301 Eigenvalues --- 0.61939 0.62898 1.27414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-7.91384211D-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= 1.66844931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000386 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 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-0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-9.075888D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732516 2 9 0 -1.803772 10.940496 2.996054 3 9 0 2.389826 9.349992 -0.061228 4 8 0 1.184743 8.320881 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051874 5.318092 7 7 0 2.220248 12.969416 4.100027 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539810 3.964053 12.103403 10 6 0 3.003850 12.093692 4.783391 11 6 0 1.024064 12.419381 4.223708 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056654 9.131726 4.223250 14 6 0 -1.257234 8.303653 4.407636 15 6 0 -1.270195 7.079251 3.493594 16 6 0 -1.411892 7.883537 5.839436 17 6 0 -2.157584 7.392680 8.099640 18 6 0 -0.862688 7.023906 7.818928 19 6 0 2.790179 4.486669 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219873 10.101287 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875802 5.122807 10.486942 24 6 0 2.198797 5.276644 9.130310 25 6 0 1.304631 5.896007 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988596 28 6 0 1.342938 9.736414 0.693249 29 6 0 0.407535 10.602376 0.147271 30 6 0 -0.664470 10.996175 0.941097 31 6 0 -0.760944 10.509902 2.234352 32 1 0 4.070347 12.227337 4.902231 33 1 0 0.090703 12.798654 3.829359 34 1 0 1.032282 7.882794 5.316701 35 1 0 -2.099169 8.953714 4.149172 36 1 0 -2.714832 7.264419 9.016370 37 1 0 -1.179102 6.595644 10.492200 38 1 0 0.396905 5.487937 12.016531 39 1 0 3.148573 4.907458 8.758165 40 1 0 1.552449 6.009481 7.223282 41 1 0 1.997058 8.581104 2.381972 42 1 0 0.521068 10.960455 -0.869284 43 1 0 -1.421842 11.678355 0.572187 44 1 0 -0.907440 10.855144 5.170801 45 1 0 0.181783 9.945577 6.231837 46 1 0 -0.407542 6.442085 3.701685 47 1 0 -2.179267 6.492771 3.644794 48 1 0 -1.228694 7.381411 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669829 4.235446 4.791636 0.000000 5 N 5.390530 3.511871 5.527332 3.005356 0.000000 6 N 6.195253 4.786568 5.642126 3.102068 1.358620 7 N 7.521479 4.639829 5.517702 4.776116 2.198799 8 N 2.566949 5.242648 7.467061 2.832994 4.553548 9 N 9.351854 12.655766 13.353241 9.107036 10.522619 10 C 7.371356 5.257153 5.601361 4.200873 2.081944 11 C 6.333109 3.419194 5.444918 4.108494 1.349967 12 C 3.972752 2.954428 5.855869 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040429 5.862305 2.442616 3.834663 15 C 3.767844 3.929563 5.584691 2.916127 5.039250 16 C 1.743192 4.193255 7.170871 2.972288 4.316164 17 C 1.712778 6.225654 9.545144 5.027332 5.968514 18 C 2.547732 6.283743 8.836650 4.141417 5.495395 19 C 8.185857 11.530425 12.433129 8.066908 9.504883 20 C 3.980545 7.573194 9.575707 4.831142 6.284405 21 C 4.689027 8.672845 10.953685 6.185118 7.344653 22 C 6.064040 9.901532 11.777622 7.072150 8.287486 23 C 6.766773 10.173404 11.375289 6.857110 8.319873 24 C 6.303004 9.258989 10.055497 5.665710 7.401317 25 C 4.991266 7.934450 9.086666 4.519701 6.333489 26 C 5.212536 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626859 2.350610 2.642181 3.596462 28 C 7.550393 4.080994 1.347045 4.027777 4.537799 29 C 7.772225 3.622122 2.354021 4.941210 4.900574 30 C 6.839013 2.350311 3.611551 4.792171 4.388054 31 C 5.521167 1.361283 4.067239 3.678920 3.379328 32 H 8.287190 6.308307 5.978227 4.876679 3.123476 33 H 6.261983 2.781399 5.684708 4.652533 2.134586 34 H 4.176943 4.772646 5.737397 0.973540 3.421776 35 H 2.827727 2.316083 6.167299 3.358816 4.033116 36 H 2.444855 7.112508 10.621202 6.089029 6.869033 37 H 4.402769 8.686780 11.475997 6.703904 7.605724 38 H 6.756448 10.767654 12.835866 8.107759 9.165111 39 H 7.133432 9.701814 9.904216 5.828866 7.706016 40 H 4.942602 7.310854 8.057562 3.620669 5.761753 41 H 6.559473 4.515544 2.591270 2.246994 3.837713 42 H 8.803279 4.510668 2.595920 5.984756 5.857772 43 H 7.264570 2.562312 4.511242 5.760903 5.065350 44 H 3.722408 2.353767 6.364871 3.362122 2.057698 45 H 3.608893 3.924612 6.695734 2.604274 2.064520 46 H 4.261738 4.762675 5.517310 2.577103 5.221341 47 H 3.561549 4.510445 6.540254 3.914635 5.947737 48 H 4.657980 3.647273 4.821305 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856034 6.720894 0.000000 9 N 9.880383 12.119894 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952665 0.000000 11 C 2.215242 1.322381 5.802420 11.828405 2.082995 12 C 2.447473 3.601515 3.330017 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053287 5.715104 15 C 5.695357 6.873499 3.149658 10.342602 6.713840 16 C 4.969039 6.487229 1.306935 8.894886 6.191883 17 C 6.459076 8.140166 2.311142 7.761824 7.728999 18 C 5.744221 7.660536 1.378913 6.863047 7.061680 19 C 8.941315 11.189118 6.481599 1.169066 10.067377 20 C 6.237572 8.344116 2.458080 5.399326 7.546451 21 C 7.286041 9.360428 3.740119 4.834659 8.561282 22 C 8.038986 10.194136 4.881402 3.513952 9.270705 23 C 7.881968 10.123270 5.089519 2.593180 9.077237 24 C 6.922373 9.191460 4.239566 3.515749 8.125020 25 C 6.039190 8.263499 2.856004 4.837379 7.312743 26 C 3.643246 4.128040 4.446671 11.409489 4.248031 27 C 3.952120 4.385784 5.226630 11.642115 4.357479 28 C 4.918929 4.777878 6.574989 12.974514 5.004463 29 C 5.552611 4.951069 7.235639 14.029525 5.518920 30 C 5.332185 4.711063 6.699509 13.846436 5.424420 31 C 4.435199 4.291557 5.366328 12.599317 4.814526 32 H 2.100168 2.148738 6.885950 10.973614 1.081388 33 H 3.241929 2.153459 6.144768 12.585957 3.145405 34 H 3.443892 5.363328 2.010192 8.228216 4.680082 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347317 9.004023 3.354551 7.716394 8.599030 37 H 7.700594 9.645746 4.088898 5.638207 8.961926 38 H 8.930877 11.043918 5.844187 3.493941 10.136590 39 H 7.083650 9.357093 4.875632 3.497670 8.213509 40 H 5.453523 7.657765 2.495828 5.652341 6.713960 41 H 3.856480 4.717924 4.988229 10.872142 4.372496 42 H 6.461343 5.622917 8.310418 15.045034 6.277034 43 H 6.113333 5.232334 7.451141 14.734225 6.123193 44 H 3.296974 3.924173 3.825355 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047695 2.957848 9.607866 6.689420 47 H 6.661498 7.842825 3.453825 10.519045 7.715660 48 H 5.895608 6.772263 4.157422 11.301403 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563971 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100244 4.665223 4.790985 3.907863 4.701208 18 C 6.752525 4.300294 4.268138 3.664742 4.344841 19 C 10.824859 8.918110 8.954649 8.915428 9.236509 20 C 7.604729 5.292655 5.291704 4.925257 5.461590 21 C 8.635640 6.386920 6.566385 6.147953 6.742717 22 C 9.596795 7.465776 7.634573 7.344875 7.855235 23 C 9.653681 7.627993 7.656015 7.542655 7.914030 24 C 8.744909 6.740535 6.597702 6.588671 6.859728 25 C 7.683107 5.526186 5.331795 5.225053 5.556330 26 C 3.246002 2.521869 1.519405 2.531644 3.014471 27 C 3.883238 3.605630 2.533142 3.606132 3.647278 28 C 4.445687 4.741536 3.805401 4.755037 4.661642 29 C 4.505436 5.089123 4.347359 5.119208 5.140531 30 C 3.956286 4.385211 3.843009 4.429215 4.714281 31 C 3.284799 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970106 5.605942 5.843113 4.944191 5.711595 37 H 8.835375 6.575813 6.874485 6.320231 7.015886 38 H 10.448269 8.352274 8.609773 8.280079 8.829040 39 H 9.027947 7.177380 6.926028 7.062038 7.208183 40 H 7.096722 4.991543 4.581049 4.591885 4.798155 41 H 4.367045 3.856999 2.731054 3.843268 3.763802 42 H 5.321657 6.136786 5.430822 6.169833 6.107951 43 H 4.457037 5.054903 4.690579 5.111397 5.450631 44 H 2.659799 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170568 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269871 1.424115 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587200 10.638898 7.431945 28 C 6.124172 8.520644 7.937115 11.989097 8.813138 29 C 6.565298 8.951098 8.559979 13.004779 9.582455 30 C 5.851571 8.152258 7.944985 12.773382 9.095205 31 C 4.507566 6.787435 6.584072 11.507729 7.753432 32 H 7.057046 8.507906 7.740649 10.170742 8.059787 33 H 5.518747 7.246699 7.083313 11.545644 8.085256 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326680 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705002 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409497 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905263 7.166947 6.337469 9.912355 7.000303 42 H 7.629593 10.017275 9.638269 14.034361 10.657042 43 H 6.491891 8.693151 8.630864 13.643547 9.852467 44 H 3.087392 4.704212 4.657570 9.628751 5.810781 45 H 2.635486 3.934286 3.485103 7.940276 4.364389 46 H 2.767035 4.827865 4.182985 8.539178 5.062357 47 H 2.709160 4.544882 4.408954 9.405560 5.572301 48 H 3.437284 5.731460 5.399260 10.211814 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729251 27 C 8.786545 9.710290 9.469292 8.228962 7.124395 28 C 10.167529 11.096466 10.839083 9.581547 8.497250 29 C 10.895243 11.921837 11.793654 10.595614 9.433061 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975846 10.115790 10.201885 9.148841 7.875294 32 H 9.038099 9.613051 9.299428 8.348142 7.687470 33 H 9.095379 10.151500 10.316425 9.440592 8.298576 34 H 5.222339 6.105611 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084834 2.147722 40 H 3.396351 3.873355 3.397384 2.142795 1.084555 41 H 8.376253 9.187215 8.812778 7.516663 6.511049 42 H 11.975129 12.993441 12.840455 11.623784 10.480673 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800200 7.975523 8.298643 7.513061 6.253808 45 H 5.387975 6.442661 6.650919 5.853924 4.671860 46 H 6.405685 7.389110 7.279688 6.133614 4.911917 47 H 6.747354 7.898612 8.070648 7.123011 5.823593 48 H 7.807942 8.906282 8.912276 7.802881 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385020 32 H 5.137271 5.033452 5.599910 6.218226 6.294826 33 H 3.331190 4.159327 4.558574 4.299046 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001685 4.064696 36 H 7.256384 8.307046 9.583872 9.977577 9.129076 37 H 8.385500 9.232232 10.594553 11.206644 10.528680 38 H 10.114414 10.744327 12.131003 12.924276 12.415009 39 H 8.172408 8.265989 9.571938 10.681427 10.616889 40 H 5.888070 6.165053 7.521652 8.513251 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428802 5.662861 6.124075 5.460022 46 H 3.367960 3.681515 4.792439 5.532290 5.331660 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901837 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317582 5.221537 0.000000 35 H 2.806973 7.024716 4.436370 3.509413 0.000000 36 H 7.768308 9.359239 8.087266 5.301962 5.188678 37 H 9.148132 9.514222 9.191474 5.773453 6.829424 38 H 11.056752 10.465512 10.980443 7.143301 8.951946 39 H 9.446261 8.324573 9.793604 5.017468 8.071791 40 H 7.105983 7.098509 7.729702 2.723036 5.608295 41 H 3.368773 4.893389 4.849418 3.167186 4.476707 42 H 3.388084 6.892950 5.063738 6.928185 6.006459 43 H 2.136554 7.015326 3.761919 6.552818 4.547225 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730984 2.411618 3.244076 46 H 4.338789 7.413632 6.377344 2.599425 3.061066 47 H 4.487575 8.574618 6.704550 3.878335 2.513375 48 H 3.170202 7.589856 5.745141 3.689988 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933412 10.244652 7.448322 5.499928 42 H 11.038926 12.289242 14.000289 11.671775 9.542825 43 H 9.615554 11.148970 13.137813 11.564773 9.231447 44 H 5.563126 6.821615 8.796149 8.043345 5.808974 45 H 4.830384 5.587911 7.306128 6.369209 4.284220 46 H 5.851982 6.835932 8.407984 6.369382 4.053437 47 H 5.453081 6.920829 8.816594 7.552858 5.192768 48 H 6.739348 8.086655 9.892514 8.071558 5.697265 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624386 6.207605 4.699951 0.000000 45 H 4.469729 7.181296 6.132355 1.771868 0.000000 46 H 3.478383 6.493978 6.183938 4.677958 4.361586 47 H 4.837101 6.901370 6.074940 4.793385 4.918254 48 H 3.442177 5.181586 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849497221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3519 3374. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2378. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1954 185. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 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 0.000000622 -0.000000422 0.000001514 2 9 -0.000001326 0.000000048 0.000001247 3 9 -0.000002722 0.000000740 -0.000000921 4 8 -0.000000490 0.000000160 -0.000000452 5 7 -0.000000534 0.000000108 -0.000000087 6 7 -0.000000204 0.000000168 -0.000000752 7 7 -0.000001054 0.000000183 -0.000000391 8 7 0.000000640 -0.000000105 0.000000130 9 7 0.000003542 -0.000000443 -0.000002096 10 6 -0.000000566 0.000000332 -0.000000909 11 6 -0.000000879 0.000000294 -0.000000003 12 6 -0.000000257 0.000000010 0.000000400 13 6 -0.000000715 0.000000092 0.000000221 14 6 -0.000000424 0.000000040 0.000000739 15 6 -0.000000871 0.000000084 0.000000586 16 6 0.000000291 -0.000000215 0.000000833 17 6 0.000001322 -0.000000411 0.000001112 18 6 0.000001214 -0.000000365 0.000000349 19 6 0.000003092 -0.000000429 -0.000001678 20 6 0.000001724 -0.000000378 -0.000000114 21 6 0.000002435 -0.000000588 0.000000156 22 6 0.000003001 -0.000000625 -0.000000511 23 6 0.000002697 -0.000000452 -0.000001062 24 6 0.000002057 -0.000000303 -0.000001098 25 6 0.000001623 -0.000000229 -0.000000811 26 6 -0.000001357 0.000000350 0.000000191 27 6 -0.000001807 0.000000461 -0.000000308 28 6 -0.000002336 0.000000582 -0.000000341 29 6 -0.000002728 0.000000603 0.000000172 30 6 -0.000002442 0.000000434 0.000000837 31 6 -0.000001734 0.000000245 0.000000795 32 1 -0.000000582 0.000000348 -0.000001376 33 1 -0.000001068 0.000000142 0.000000630 34 1 -0.000000008 0.000000093 -0.000000416 35 1 -0.000000659 -0.000000049 0.000001236 36 1 0.000001805 -0.000000629 0.000001367 37 1 0.000002583 -0.000000660 0.000000509 38 1 0.000003413 -0.000000701 -0.000000415 39 1 0.000001845 -0.000000135 -0.000001769 40 1 0.000001049 -0.000000093 -0.000000905 41 1 -0.000001492 0.000000450 -0.000000783 42 1 -0.000003249 0.000000717 0.000000143 43 1 -0.000002605 0.000000396 0.000001193 44 1 -0.000000332 -0.000000068 0.000000866 45 1 0.000000253 -0.000000111 0.000000196 46 1 -0.000000689 0.000000130 0.000000127 47 1 -0.000000708 0.000000004 0.000000990 48 1 -0.000001367 0.000000197 0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003542 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000031 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 140 Trust test= 0.00D+00 RLast= 1.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00219 0.00314 0.00580 0.00610 Eigenvalues --- 0.00711 0.00805 0.00953 0.01297 0.01491 Eigenvalues --- 0.01767 0.01860 0.01874 0.01947 0.01996 Eigenvalues --- 0.02050 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02196 0.02206 0.02208 0.02218 0.02229 Eigenvalues --- 0.02241 0.02251 0.02272 0.02335 0.02430 Eigenvalues --- 0.02636 0.02943 0.03809 0.04376 0.04579 Eigenvalues --- 0.04977 0.05243 0.05295 0.05417 0.05596 Eigenvalues --- 0.05651 0.05831 0.06487 0.06864 0.07048 Eigenvalues --- 0.07795 0.08182 0.08611 0.09125 0.12361 Eigenvalues --- 0.12809 0.14785 0.15136 0.15401 0.15685 Eigenvalues --- 0.15867 0.15926 0.15982 0.15998 0.16013 Eigenvalues --- 0.16026 0.16054 0.16301 0.16401 0.17945 Eigenvalues --- 0.19137 0.19274 0.20308 0.20582 0.21480 Eigenvalues --- 0.21880 0.22181 0.22736 0.23065 0.23244 Eigenvalues --- 0.23564 0.23968 0.24689 0.24958 0.24993 Eigenvalues --- 0.25146 0.25329 0.26057 0.26547 0.26978 Eigenvalues --- 0.28555 0.28707 0.30228 0.30420 0.31330 Eigenvalues --- 0.32486 0.33533 0.33929 0.34408 0.34489 Eigenvalues --- 0.34585 0.34682 0.34798 0.35090 0.35335 Eigenvalues --- 0.35398 0.35456 0.35521 0.35525 0.35546 Eigenvalues --- 0.35958 0.35980 0.36132 0.36666 0.37015 Eigenvalues --- 0.37975 0.39243 0.39962 0.41599 0.42161 Eigenvalues --- 0.42610 0.43287 0.44200 0.45360 0.45645 Eigenvalues --- 0.45961 0.46660 0.47081 0.47206 0.48223 Eigenvalues --- 0.48914 0.49450 0.49570 0.49809 0.50495 Eigenvalues --- 0.51629 0.51901 0.53086 0.54562 0.57240 Eigenvalues --- 0.62025 0.62931 1.27424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-8.38183108D-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= 1.66928515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000395 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 -0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A23 1.86419 -0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 -0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 -0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A43 2.10245 0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 -0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 -0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A59 2.08829 0.00000 0.00000 -0.00000 -0.00000 2.08829 A60 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A67 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A75 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A77 2.12065 0.00000 0.00000 -0.00000 -0.00000 2.12065 A78 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 -0.00000 0.00000 -0.00000 -0.00000 2.12053 A80 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A81 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A82 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 A83 2.15122 -0.00000 0.00000 -0.00000 -0.00000 2.15122 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14227 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D3 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D4 -3.12078 0.00000 0.00000 0.00000 0.00000 -3.12077 D5 1.21597 0.00000 0.00000 -0.00000 -0.00000 1.21597 D6 -0.88239 -0.00000 0.00000 -0.00000 -0.00000 -0.88240 D7 -2.97685 -0.00000 0.00000 -0.00000 -0.00000 -2.97685 D8 0.01038 0.00000 0.00000 0.00000 0.00000 0.01038 D9 3.04117 0.00000 0.00000 0.00000 0.00000 3.04117 D10 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D11 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D12 -3.03408 -0.00000 0.00000 0.00000 0.00000 -3.03408 D13 0.12438 0.00000 0.00000 0.00000 0.00000 0.12438 D14 -1.35391 0.00000 0.00000 -0.00000 -0.00000 -1.35391 D15 2.79310 0.00000 0.00000 -0.00000 -0.00000 2.79310 D16 0.75411 -0.00000 0.00000 -0.00000 -0.00000 0.75410 D17 1.65460 0.00000 0.00000 -0.00000 -0.00000 1.65460 D18 -0.48157 0.00000 0.00000 -0.00000 -0.00000 -0.48158 D19 -2.52057 -0.00000 0.00000 -0.00000 -0.00000 -2.52057 D20 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D21 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D22 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D23 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D24 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D25 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D26 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D27 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D28 0.00824 -0.00000 0.00000 -0.00000 -0.00000 0.00824 D29 -3.14094 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-3.12288 D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-9.182524D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119139 6.732518 2 9 0 -1.803776 10.940491 2.996050 3 9 0 2.389831 9.349993 -0.061223 4 8 0 1.184742 8.320884 4.460774 5 7 0 1.092979 11.284486 4.951488 6 7 0 2.380358 11.051878 5.318092 7 7 0 2.220246 12.969416 4.100023 8 7 0 -0.463667 7.306941 6.529714 9 7 0 3.539809 3.964044 12.103398 10 6 0 3.003847 12.093694 4.783389 11 6 0 1.024062 12.419382 4.223703 12 6 0 0.045828 10.324109 5.215891 13 6 0 0.056653 9.131727 4.223251 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270194 7.079251 3.493596 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392683 8.099642 18 6 0 -0.862687 7.023909 7.818930 19 6 0 2.790178 4.486662 11.374263 20 6 0 0.071713 6.376193 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645796 5.601359 10.966849 23 6 0 1.875801 5.122802 10.486940 24 6 0 2.198796 5.276638 9.130308 25 6 0 1.304630 5.896004 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988599 28 6 0 1.342942 9.736414 0.693252 29 6 0 0.407538 10.602375 0.147272 30 6 0 -0.664470 10.996172 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070344 12.227340 4.902232 33 1 0 0.090701 12.798655 3.829353 34 1 0 1.032282 7.882798 5.316705 35 1 0 -2.099169 8.953714 4.149173 36 1 0 -2.714830 7.264422 9.016372 37 1 0 -1.179097 6.595650 10.492202 38 1 0 0.396909 5.487939 12.016531 39 1 0 3.148569 4.907449 8.758162 40 1 0 1.552446 6.009477 7.223281 41 1 0 1.997060 8.581107 2.381977 42 1 0 0.521072 10.960453 -0.869283 43 1 0 -1.421842 11.678350 0.572183 44 1 0 -0.907443 10.855146 5.170799 45 1 0 0.181779 9.945582 6.231837 46 1 0 -0.407541 6.442086 3.701687 47 1 0 -2.179265 6.492770 3.644796 48 1 0 -1.228693 7.381411 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390530 3.511874 5.527329 3.005355 0.000000 6 N 6.195251 4.786571 5.642122 3.102067 1.358620 7 N 7.521480 4.639833 5.517694 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353236 9.107035 10.522626 10 C 7.371355 5.257157 5.601355 4.200872 2.081944 11 C 6.333110 3.419198 5.444912 4.108493 1.349967 12 C 3.972752 2.954429 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883449 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767845 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193254 7.170870 2.972287 4.316165 17 C 1.712778 6.225654 9.545143 5.027331 5.968514 18 C 2.547732 6.283743 8.836648 4.141415 5.495395 19 C 8.185856 11.530428 12.433125 8.066908 9.504889 20 C 3.980545 7.573195 9.575704 4.831141 6.284408 21 C 4.689027 8.672846 10.953682 6.185116 7.344654 22 C 6.064040 9.901534 11.777619 7.072149 8.287489 23 C 6.766773 10.173407 11.375285 6.857110 8.319878 24 C 6.303004 9.258991 10.055494 5.665711 7.401324 25 C 4.991266 7.934452 9.086663 4.519701 6.333495 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642180 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772226 3.622122 2.354021 4.941209 4.900572 30 C 6.839014 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287189 6.308311 5.978222 4.876678 3.123476 33 H 6.261985 2.781404 5.684703 4.652532 2.134586 34 H 4.176942 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316081 6.167301 3.358816 4.033116 36 H 2.444855 7.112509 10.621201 6.089027 6.869033 37 H 4.402770 8.686781 11.475994 6.703901 7.605723 38 H 6.756449 10.767656 12.835862 8.107757 9.165113 39 H 7.133431 9.701817 9.904213 5.828867 7.706025 40 H 4.942601 7.310855 8.057559 3.620670 5.761759 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803280 4.510668 2.595920 5.984756 5.857769 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722408 2.353769 6.364870 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762672 5.517310 2.577103 5.221341 47 H 3.561550 4.510442 6.540256 3.914635 5.947736 48 H 4.657980 3.647269 4.821308 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880389 12.119901 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952671 0.000000 11 C 2.215242 1.322381 5.802421 11.828412 2.082996 12 C 2.447473 3.601515 3.330018 10.004803 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342598 6.713839 16 C 4.969038 6.487229 1.306935 8.894886 6.191882 17 C 6.459074 8.140166 2.311142 7.761823 7.728997 18 C 5.744220 7.660536 1.378913 6.863047 7.061680 19 C 8.941320 11.189125 6.481599 1.169066 10.067383 20 C 6.237573 8.344118 2.458080 5.399325 7.546451 21 C 7.286040 9.360429 3.740119 4.834659 8.561282 22 C 8.038987 10.194139 4.881402 3.513952 9.270707 23 C 7.881973 10.123275 5.089519 2.593180 9.077241 24 C 6.922380 9.191467 4.239566 3.515748 8.125027 25 C 6.039195 8.263503 2.856004 4.837378 7.312748 26 C 3.643245 4.128038 4.446670 11.409489 4.248030 27 C 3.952117 4.385778 5.226628 11.642113 4.357475 28 C 4.918925 4.777871 6.574988 12.974511 5.004458 29 C 5.552608 4.951064 7.235638 14.029523 5.518917 30 C 5.332184 4.711062 6.699509 13.846436 5.424420 31 C 4.435199 4.291557 5.366327 12.599318 4.814527 32 H 2.100168 2.148739 6.885948 10.973620 1.081388 33 H 3.241929 2.153459 6.144770 12.585965 3.145405 34 H 3.443890 5.363325 2.010191 8.228216 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347315 9.004023 3.354551 7.716394 8.599028 37 H 7.700591 9.645745 4.088898 5.638207 8.961923 38 H 8.930877 11.043920 5.844187 3.493941 10.136591 39 H 7.083660 9.357102 4.875632 3.497669 8.213519 40 H 5.453530 7.657771 2.495828 5.652340 6.713966 41 H 3.856475 4.717918 4.988226 10.872138 4.372490 42 H 6.461341 5.622911 8.310417 15.045032 6.277031 43 H 6.113334 5.232334 7.451141 14.734226 6.123193 44 H 3.296974 3.924174 3.825356 10.739007 4.120956 45 H 2.625370 4.224163 2.732720 9.029418 3.830986 46 H 5.624529 7.047693 2.957847 9.607862 6.689419 47 H 6.661498 7.842823 3.453825 10.519041 7.715660 48 H 5.895607 6.772261 4.157421 11.301400 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100245 4.665222 4.790984 3.907863 4.701209 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824866 8.918116 8.954651 8.915427 9.236506 20 C 7.604732 5.292658 5.291704 4.925257 5.461589 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596799 7.465779 7.634574 7.344875 7.855234 23 C 9.653687 7.627998 7.656016 7.542655 7.914028 24 C 8.744917 6.740541 6.597704 6.588671 6.859725 25 C 7.683112 5.526191 5.331796 5.225052 5.556327 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533141 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661644 29 C 4.505431 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385210 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970108 5.605942 5.843112 4.944191 5.711596 37 H 8.835375 6.575813 6.874483 6.320231 7.015887 38 H 10.448273 8.352276 8.609773 8.280079 8.829039 39 H 9.027956 7.177388 6.926031 7.062038 7.208179 40 H 7.096728 4.991549 4.581051 4.591884 4.798152 41 H 4.367040 3.856997 2.731054 3.843269 3.763803 42 H 5.321652 6.136785 5.430822 6.169834 6.107952 43 H 4.457036 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852336 6.212164 5.755862 10.343488 6.781644 27 C 4.873576 7.236565 6.587199 10.638896 7.431943 28 C 6.124172 8.520644 7.937114 11.989094 8.813136 29 C 6.565298 8.951098 8.559978 13.004778 9.582454 30 C 5.851571 8.152259 7.944985 12.773383 9.095205 31 C 4.507566 6.787435 6.584072 11.507730 7.753433 32 H 7.057045 8.507903 7.740648 10.170748 8.059787 33 H 5.518749 7.246701 7.083316 11.545651 8.085260 34 H 2.499448 4.261478 3.254187 7.163655 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672602 3.409496 39 H 6.178501 5.896209 4.631602 2.673853 3.409480 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166945 6.337466 9.912352 7.000300 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693152 8.630864 13.643548 9.852467 44 H 3.087394 4.704213 4.657572 9.628757 5.810784 45 H 2.635486 3.934286 3.485104 7.940283 4.364393 46 H 2.767035 4.827866 4.182985 8.539175 5.062356 47 H 2.709160 4.544884 4.408954 9.405556 5.572299 48 H 3.437284 5.731460 5.399260 10.211812 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469290 8.228961 7.124394 28 C 10.167527 11.096463 10.839081 9.581545 8.497249 29 C 10.895242 11.921836 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492285 10.391081 9.145836 31 C 8.975846 10.115791 10.201886 9.148842 7.875294 32 H 9.038097 9.613051 9.299432 8.348148 7.687474 33 H 9.095382 10.151505 10.316431 9.440599 8.298582 34 H 5.222337 6.105610 5.921185 4.764073 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187211 8.812775 7.516660 6.511047 42 H 11.975128 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800203 7.975527 8.298649 7.513067 6.253814 45 H 5.387977 6.442664 6.650926 5.853932 4.671866 46 H 6.405685 7.389108 7.279685 6.133611 4.911914 47 H 6.747353 7.898611 8.070645 7.123007 5.823589 48 H 7.807941 8.906281 8.912274 7.802879 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137271 5.033449 5.599906 6.218224 6.294827 33 H 3.331188 4.159323 4.558569 4.299041 3.487300 34 H 3.189996 3.604749 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307045 9.583872 9.977578 9.129077 37 H 8.385499 9.232229 10.594551 11.206643 10.528680 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172409 8.265988 9.571937 10.681426 10.616890 40 H 5.888071 6.165052 7.521651 8.513250 8.321521 41 H 2.148822 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662859 6.124074 5.460021 46 H 3.367960 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780013 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317580 5.221536 0.000000 35 H 2.806974 7.024716 4.436371 3.509413 0.000000 36 H 7.768308 9.359236 8.087268 5.301960 5.188678 37 H 9.148132 9.514218 9.191475 5.773450 6.829424 38 H 11.056752 10.465511 10.980447 7.143299 8.951946 39 H 9.446262 8.324583 9.793612 5.017470 8.071791 40 H 7.105984 7.098514 7.729708 2.723038 5.608295 41 H 3.368773 4.893384 4.849414 3.167185 4.476708 42 H 3.388084 6.892947 5.063733 6.928185 6.006461 43 H 2.136554 7.015328 3.761918 6.552818 4.547226 44 H 2.960302 5.170437 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338788 7.413631 6.377344 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170200 7.589855 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448320 5.499926 42 H 11.038927 12.289241 14.000287 11.671774 9.542824 43 H 9.615556 11.148971 13.137814 11.564775 9.231447 44 H 5.563127 6.821616 8.796152 8.043352 5.808980 45 H 4.830383 5.587910 7.306131 6.369218 4.284228 46 H 5.851982 6.835933 8.407982 6.369377 4.053433 47 H 5.453082 6.920830 8.816593 7.552852 5.192764 48 H 6.739348 8.086655 9.892513 8.071554 5.697261 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793385 4.918254 48 H 3.442180 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850669157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000001 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3515. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3449. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2374 2203. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000674 -0.000000355 0.000001512 2 9 -0.000001402 0.000000148 0.000001328 3 9 -0.000002716 0.000000777 -0.000000915 4 8 -0.000000451 0.000000198 -0.000000419 5 7 -0.000000458 0.000000131 -0.000000048 6 7 -0.000000240 0.000000146 -0.000000649 7 7 -0.000000959 0.000000331 -0.000000422 8 7 0.000000560 -0.000000218 0.000000303 9 7 0.000003533 -0.000000470 -0.000002063 10 6 -0.000000675 0.000000304 -0.000000937 11 6 -0.000000855 0.000000156 0.000000159 12 6 -0.000000289 -0.000000051 0.000000281 13 6 -0.000000583 0.000000145 0.000000140 14 6 -0.000000572 -0.000000044 0.000000769 15 6 -0.000000810 0.000000108 0.000000646 16 6 0.000000228 -0.000000171 0.000000768 17 6 0.000001356 -0.000000539 0.000001071 18 6 0.000001294 -0.000000307 0.000000401 19 6 0.000003307 -0.000000527 -0.000001542 20 6 0.000001730 -0.000000368 -0.000000064 21 6 0.000002435 -0.000000559 0.000000028 22 6 0.000002844 -0.000000554 -0.000000484 23 6 0.000002632 -0.000000382 -0.000001163 24 6 0.000002027 -0.000000249 -0.000001308 25 6 0.000001587 -0.000000260 -0.000000772 26 6 -0.000001389 0.000000227 0.000000168 27 6 -0.000001722 0.000000452 -0.000000358 28 6 -0.000002440 0.000000577 -0.000000315 29 6 -0.000002741 0.000000597 0.000000167 30 6 -0.000002376 0.000000413 0.000000745 31 6 -0.000001673 0.000000266 0.000000736 32 1 -0.000000543 0.000000340 -0.000001424 33 1 -0.000001175 0.000000167 0.000000546 34 1 -0.000000028 0.000000039 -0.000000391 35 1 -0.000000666 -0.000000046 0.000001214 36 1 0.000001823 -0.000000625 0.000001330 37 1 0.000002578 -0.000000667 0.000000517 38 1 0.000003402 -0.000000717 -0.000000343 39 1 0.000001901 -0.000000147 -0.000001762 40 1 0.000001042 -0.000000095 -0.000000859 41 1 -0.000001498 0.000000488 -0.000000826 42 1 -0.000003251 0.000000706 0.000000184 43 1 -0.000002614 0.000000406 0.000001190 44 1 -0.000000304 -0.000000053 0.000000847 45 1 0.000000280 -0.000000077 0.000000269 46 1 -0.000000693 0.000000139 0.000000134 47 1 -0.000000732 0.000000005 0.000000997 48 1 -0.000001377 0.000000217 0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003533 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000021 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 141 Trust test= 0.00D+00 RLast= 1.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00219 0.00312 0.00579 0.00612 Eigenvalues --- 0.00711 0.00805 0.00957 0.01308 0.01490 Eigenvalues --- 0.01767 0.01860 0.01874 0.01947 0.01997 Eigenvalues --- 0.02050 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02196 0.02206 0.02208 0.02217 0.02229 Eigenvalues --- 0.02241 0.02251 0.02271 0.02337 0.02430 Eigenvalues --- 0.02642 0.02946 0.03806 0.04373 0.04576 Eigenvalues --- 0.04977 0.05244 0.05293 0.05416 0.05597 Eigenvalues --- 0.05650 0.05831 0.06488 0.06869 0.07033 Eigenvalues --- 0.07799 0.08175 0.08617 0.09127 0.12363 Eigenvalues --- 0.12804 0.14783 0.15138 0.15400 0.15682 Eigenvalues --- 0.15865 0.15925 0.15982 0.15998 0.16013 Eigenvalues --- 0.16026 0.16054 0.16302 0.16402 0.17929 Eigenvalues --- 0.19102 0.19277 0.20309 0.20583 0.21480 Eigenvalues --- 0.21873 0.22177 0.22732 0.23062 0.23244 Eigenvalues --- 0.23558 0.23968 0.24660 0.24946 0.24988 Eigenvalues --- 0.25144 0.25331 0.26056 0.26543 0.26967 Eigenvalues --- 0.28500 0.28698 0.30214 0.30420 0.31309 Eigenvalues --- 0.32479 0.33539 0.33913 0.34406 0.34488 Eigenvalues --- 0.34583 0.34686 0.34793 0.35081 0.35334 Eigenvalues --- 0.35398 0.35456 0.35521 0.35524 0.35546 Eigenvalues --- 0.35961 0.35979 0.36122 0.36663 0.37018 Eigenvalues --- 0.37964 0.39241 0.39925 0.41585 0.42168 Eigenvalues --- 0.42610 0.43302 0.44205 0.45360 0.45647 Eigenvalues --- 0.45944 0.46660 0.47081 0.47205 0.48220 Eigenvalues --- 0.48899 0.49468 0.49580 0.49797 0.50495 Eigenvalues --- 0.51619 0.51901 0.53082 0.54557 0.57225 Eigenvalues --- 0.61996 0.62928 1.27434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-5.94613597D-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= 1.66872426D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000441 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.046768D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119137 6.732516 2 9 0 -1.803772 10.940496 2.996055 3 9 0 2.389826 9.349992 -0.061228 4 8 0 1.184743 8.320880 4.460771 5 7 0 1.092983 11.284483 4.951490 6 7 0 2.380362 11.051874 5.318092 7 7 0 2.220249 12.969415 4.100027 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539811 3.964054 12.103403 10 6 0 3.003850 12.093691 4.783391 11 6 0 1.024064 12.419381 4.223708 12 6 0 0.045831 10.324105 5.215891 13 6 0 0.056654 9.131726 4.223249 14 6 0 -1.257234 8.303653 4.407636 15 6 0 -1.270195 7.079251 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157585 7.392679 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790180 4.486670 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219872 10.101287 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875802 5.122807 10.486942 24 6 0 2.198798 5.276645 9.130310 25 6 0 1.304631 5.896008 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988596 28 6 0 1.342938 9.736414 0.693249 29 6 0 0.407535 10.602376 0.147271 30 6 0 -0.664470 10.996176 0.941097 31 6 0 -0.760944 10.509902 2.234352 32 1 0 4.070347 12.227336 4.902231 33 1 0 0.090703 12.798654 3.829360 34 1 0 1.032282 7.882793 5.316701 35 1 0 -2.099169 8.953714 4.149172 36 1 0 -2.714832 7.264418 9.016370 37 1 0 -1.179102 6.595643 10.492200 38 1 0 0.396905 5.487937 12.016531 39 1 0 3.148574 4.907459 8.758166 40 1 0 1.552449 6.009481 7.223282 41 1 0 1.997058 8.581104 2.381971 42 1 0 0.521068 10.960455 -0.869284 43 1 0 -1.421842 11.678356 0.572187 44 1 0 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6.225654 9.545144 5.027332 5.968515 18 C 2.547732 6.283743 8.836650 4.141417 5.495395 19 C 8.185857 11.530424 12.433130 8.066908 9.504882 20 C 3.980545 7.573194 9.575707 4.831142 6.284405 21 C 4.689027 8.672845 10.953686 6.185118 7.344653 22 C 6.064040 9.901531 11.777622 7.072150 8.287485 23 C 6.766773 10.173404 11.375289 6.857110 8.319872 24 C 6.303004 9.258988 10.055497 5.665710 7.401316 25 C 4.991267 7.934450 9.086666 4.519701 6.333489 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596462 28 C 7.550393 4.080994 1.347045 4.027777 4.537798 29 C 7.772225 3.622122 2.354021 4.941210 4.900574 30 C 6.839013 2.350311 3.611551 4.792171 4.388054 31 C 5.521167 1.361283 4.067239 3.678920 3.379328 32 H 8.287191 6.308307 5.978226 4.876679 3.123476 33 H 6.261983 2.781399 5.684708 4.652533 2.134586 34 H 4.176944 4.772646 5.737397 0.973540 3.421776 35 H 2.827727 2.316083 6.167299 3.358816 4.033116 36 H 2.444855 7.112508 10.621202 6.089029 6.869034 37 H 4.402769 8.686780 11.475998 6.703904 7.605724 38 H 6.756448 10.767653 12.835866 8.107759 9.165111 39 H 7.133432 9.701813 9.904216 5.828866 7.706015 40 H 4.942602 7.310853 8.057562 3.620668 5.761752 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803279 4.510668 2.595920 5.984756 5.857772 43 H 7.264570 2.562312 4.511242 5.760903 5.065350 44 H 3.722409 2.353767 6.364871 3.362122 2.057698 45 H 3.608894 3.924612 6.695733 2.604273 2.064520 46 H 4.261738 4.762675 5.517310 2.577103 5.221341 47 H 3.561549 4.510445 6.540254 3.914635 5.947737 48 H 4.657979 3.647273 4.821306 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856034 6.720894 0.000000 9 N 9.880382 12.119893 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952664 0.000000 11 C 2.215242 1.322381 5.802419 11.828404 2.082995 12 C 2.447473 3.601515 3.330016 10.004797 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695357 6.873499 3.149658 10.342603 6.713840 16 C 4.969039 6.487229 1.306935 8.894886 6.191883 17 C 6.459076 8.140166 2.311142 7.761824 7.728999 18 C 5.744221 7.660536 1.378913 6.863048 7.061681 19 C 8.941314 11.189117 6.481600 1.169066 10.067376 20 C 6.237572 8.344116 2.458080 5.399326 7.546450 21 C 7.286041 9.360428 3.740119 4.834658 8.561282 22 C 8.038986 10.194136 4.881402 3.513952 9.270705 23 C 7.881968 10.123269 5.089519 2.593180 9.077236 24 C 6.922372 9.191459 4.239566 3.515749 8.125020 25 C 6.039189 8.263498 2.856004 4.837379 7.312743 26 C 3.643246 4.128040 4.446671 11.409489 4.248031 27 C 3.952120 4.385784 5.226630 11.642115 4.357479 28 C 4.918928 4.777877 6.574989 12.974514 5.004462 29 C 5.552610 4.951069 7.235638 14.029525 5.518920 30 C 5.332184 4.711063 6.699509 13.846436 5.424420 31 C 4.435199 4.291557 5.366327 12.599317 4.814526 32 H 2.100168 2.148738 6.885949 10.973613 1.081388 33 H 3.241929 2.153459 6.144768 12.585956 3.145405 34 H 3.443892 5.363328 2.010192 8.228216 4.680082 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347318 9.004024 3.354551 7.716394 8.599030 37 H 7.700595 9.645746 4.088898 5.638207 8.961926 38 H 8.930877 11.043918 5.844187 3.493941 10.136590 39 H 7.083649 9.357092 4.875632 3.497670 8.213508 40 H 5.453522 7.657764 2.495828 5.652341 6.713959 41 H 3.856479 4.717924 4.988229 10.872142 4.372496 42 H 6.461343 5.622916 8.310418 15.045034 6.277034 43 H 6.113333 5.232333 7.451140 14.734225 6.123192 44 H 3.296974 3.924173 3.825354 10.739000 4.120956 45 H 2.625370 4.224163 2.732718 9.029410 3.830986 46 H 5.624530 7.047695 2.957848 9.607867 6.689420 47 H 6.661498 7.842825 3.453825 10.519046 7.715660 48 H 5.895608 6.772263 4.157422 11.301404 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563971 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100244 4.665223 4.790985 3.907863 4.701208 18 C 6.752525 4.300293 4.268138 3.664742 4.344841 19 C 10.824858 8.918110 8.954649 8.915428 9.236510 20 C 7.604729 5.292655 5.291704 4.925258 5.461590 21 C 8.635640 6.386920 6.566385 6.147953 6.742717 22 C 9.596795 7.465775 7.634573 7.344875 7.855236 23 C 9.653680 7.627992 7.656015 7.542655 7.914031 24 C 8.744909 6.740534 6.597702 6.588671 6.859729 25 C 7.683106 5.526185 5.331795 5.225053 5.556330 26 C 3.246002 2.521869 1.519405 2.531644 3.014471 27 C 3.883237 3.605630 2.533142 3.606132 3.647278 28 C 4.445687 4.741536 3.805401 4.755037 4.661642 29 C 4.505435 5.089123 4.347359 5.119208 5.140531 30 C 3.956286 4.385211 3.843009 4.429215 4.714281 31 C 3.284799 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666405 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970107 5.605942 5.843113 4.944191 5.711595 37 H 8.835375 6.575813 6.874485 6.320231 7.015886 38 H 10.448269 8.352273 8.609773 8.280079 8.829041 39 H 9.027947 7.177379 6.926028 7.062038 7.208184 40 H 7.096721 4.991542 4.581049 4.591885 4.798156 41 H 4.367045 3.856999 2.731054 3.843269 3.763802 42 H 5.321657 6.136786 5.430822 6.169833 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170815 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170568 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424115 2.806148 24 C 5.537403 4.951561 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587200 10.638898 7.431945 28 C 6.124172 8.520644 7.937115 11.989097 8.813138 29 C 6.565298 8.951098 8.559979 13.004779 9.582455 30 C 5.851571 8.152258 7.944985 12.773382 9.095205 31 C 4.507566 6.787435 6.584072 11.507729 7.753432 32 H 7.057046 8.507906 7.740649 10.170742 8.059787 33 H 5.518747 7.246699 7.083313 11.545643 8.085256 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695620 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705002 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905263 7.166947 6.337469 9.912356 7.000304 42 H 7.629593 10.017275 9.638269 14.034361 10.657042 43 H 6.491891 8.693151 8.630863 13.643547 9.852467 44 H 3.087392 4.704213 4.657570 9.628750 5.810780 45 H 2.635486 3.934287 3.485102 7.940275 4.364389 46 H 2.767035 4.827865 4.182985 8.539179 5.062358 47 H 2.709160 4.544882 4.408954 9.405561 5.572301 48 H 3.437284 5.731459 5.399260 10.211815 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729251 27 C 8.786545 9.710290 9.469292 8.228962 7.124395 28 C 10.167529 11.096466 10.839083 9.581547 8.497250 29 C 10.895243 11.921837 11.793654 10.595614 9.433061 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975846 10.115790 10.201885 9.148841 7.875293 32 H 9.038099 9.613050 9.299428 8.348141 7.687470 33 H 9.095379 10.151499 10.316424 9.440591 8.298575 34 H 5.222339 6.105611 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084834 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376253 9.187215 8.812778 7.516663 6.511049 42 H 11.975129 12.993441 12.840455 11.623784 10.480673 43 H 11.045304 12.216955 12.334992 11.284166 10.008605 44 H 6.800200 7.975522 8.298642 7.513060 6.253808 45 H 5.387975 6.442660 6.650919 5.853924 4.671859 46 H 6.405686 7.389110 7.279689 6.133615 4.911918 47 H 6.747354 7.898612 8.070649 7.123013 5.823594 48 H 7.807942 8.906282 8.912277 7.802882 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137271 5.033452 5.599909 6.218226 6.294826 33 H 3.331190 4.159327 4.558574 4.299045 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001685 4.064696 36 H 7.256384 8.307046 9.583872 9.977577 9.129076 37 H 8.385500 9.232232 10.594553 11.206644 10.528680 38 H 10.114414 10.744327 12.131003 12.924276 12.415009 39 H 8.172408 8.265989 9.571938 10.681427 10.616889 40 H 5.888070 6.165052 7.521652 8.513251 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662861 6.124075 5.460022 46 H 3.367960 3.681515 4.792439 5.532290 5.331660 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901838 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317582 5.221537 0.000000 35 H 2.806973 7.024716 4.436370 3.509413 0.000000 36 H 7.768308 9.359239 8.087266 5.301962 5.188678 37 H 9.148132 9.514223 9.191474 5.773453 6.829424 38 H 11.056752 10.465512 10.980442 7.143301 8.951946 39 H 9.446261 8.324572 9.793603 5.017468 8.071791 40 H 7.105983 7.098508 7.729701 2.723035 5.608295 41 H 3.368773 4.893389 4.849418 3.167186 4.476707 42 H 3.388084 6.892949 5.063738 6.928185 6.006459 43 H 2.136554 7.015326 3.761919 6.552818 4.547225 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730984 2.411617 3.244076 46 H 4.338789 7.413633 6.377344 2.599426 3.061066 47 H 4.487575 8.574618 6.704550 3.878335 2.513375 48 H 3.170202 7.589856 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933412 10.244652 7.448323 5.499928 42 H 11.038926 12.289242 14.000289 11.671775 9.542825 43 H 9.615554 11.148970 13.137812 11.564773 9.231446 44 H 5.563126 6.821614 8.796148 8.043344 5.808974 45 H 4.830385 5.587911 7.306128 6.369208 4.284219 46 H 5.851982 6.835933 8.407984 6.369383 4.053438 47 H 5.453081 6.920829 8.816594 7.552859 5.192769 48 H 6.739348 8.086655 9.892515 8.071559 5.697265 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624386 6.207605 4.699951 0.000000 45 H 4.469729 7.181296 6.132355 1.771868 0.000000 46 H 3.478383 6.493978 6.183938 4.677958 4.361586 47 H 4.837101 6.901370 6.074940 4.793385 4.918254 48 H 3.442177 5.181587 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849525774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3127 1622. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2561 2485. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 Conv=0.56D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000652 -0.000000420 0.000001477 2 9 -0.000001367 0.000000064 0.000001275 3 9 -0.000002760 0.000000752 -0.000000892 4 8 -0.000000487 0.000000150 -0.000000438 5 7 -0.000000585 0.000000146 -0.000000123 6 7 -0.000000189 0.000000148 -0.000000735 7 7 -0.000001094 0.000000161 -0.000000385 8 7 0.000000645 -0.000000123 0.000000168 9 7 0.000003542 -0.000000443 -0.000002101 10 6 -0.000000533 0.000000361 -0.000000920 11 6 -0.000000859 0.000000298 -0.000000003 12 6 -0.000000258 0.000000009 0.000000405 13 6 -0.000000724 0.000000070 0.000000240 14 6 -0.000000422 0.000000040 0.000000768 15 6 -0.000000877 0.000000081 0.000000594 16 6 0.000000211 -0.000000164 0.000000761 17 6 0.000001355 -0.000000416 0.000001096 18 6 0.000001284 -0.000000436 0.000000487 19 6 0.000003366 -0.000000622 -0.000001399 20 6 0.000001807 -0.000000398 -0.000000188 21 6 0.000002367 -0.000000509 -0.000000054 22 6 0.000002762 -0.000000540 -0.000000373 23 6 0.000002669 -0.000000407 -0.000001205 24 6 0.000002047 -0.000000222 -0.000001430 25 6 0.000001474 -0.000000173 -0.000000750 26 6 -0.000001371 0.000000339 0.000000239 27 6 -0.000001771 0.000000460 -0.000000360 28 6 -0.000002366 0.000000623 -0.000000390 29 6 -0.000002717 0.000000577 0.000000215 30 6 -0.000002385 0.000000431 0.000000756 31 6 -0.000001721 0.000000245 0.000000775 32 1 -0.000000581 0.000000343 -0.000001373 33 1 -0.000001052 0.000000132 0.000000642 34 1 -0.000000003 0.000000103 -0.000000432 35 1 -0.000000653 -0.000000056 0.000001237 36 1 0.000001807 -0.000000631 0.000001369 37 1 0.000002593 -0.000000671 0.000000533 38 1 0.000003423 -0.000000727 -0.000000320 39 1 0.000001895 -0.000000165 -0.000001743 40 1 0.000001054 -0.000000108 -0.000000848 41 1 -0.000001485 0.000000441 -0.000000774 42 1 -0.000003255 0.000000709 0.000000171 43 1 -0.000002604 0.000000393 0.000001198 44 1 -0.000000326 -0.000000069 0.000000867 45 1 0.000000253 -0.000000111 0.000000197 46 1 -0.000000689 0.000000129 0.000000126 47 1 -0.000000703 0.000000006 0.000000987 48 1 -0.000001367 0.000000197 0.000000653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003542 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000034 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 142 Trust test= 0.00D+00 RLast= 1.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00219 0.00313 0.00579 0.00611 Eigenvalues --- 0.00710 0.00804 0.00952 0.01297 0.01491 Eigenvalues --- 0.01766 0.01860 0.01874 0.01947 0.01996 Eigenvalues --- 0.02050 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02196 0.02206 0.02208 0.02218 0.02229 Eigenvalues --- 0.02241 0.02251 0.02272 0.02334 0.02429 Eigenvalues --- 0.02637 0.02946 0.03809 0.04376 0.04579 Eigenvalues --- 0.04978 0.05243 0.05294 0.05416 0.05596 Eigenvalues --- 0.05651 0.05832 0.06492 0.06869 0.07053 Eigenvalues --- 0.07796 0.08183 0.08615 0.09121 0.12360 Eigenvalues --- 0.12808 0.14776 0.15133 0.15403 0.15686 Eigenvalues --- 0.15862 0.15924 0.15981 0.15997 0.16012 Eigenvalues --- 0.16025 0.16054 0.16301 0.16402 0.17932 Eigenvalues --- 0.19147 0.19274 0.20348 0.20581 0.21481 Eigenvalues --- 0.21869 0.22187 0.22730 0.23062 0.23251 Eigenvalues --- 0.23559 0.23967 0.24683 0.24952 0.24991 Eigenvalues --- 0.25143 0.25331 0.26055 0.26541 0.26996 Eigenvalues --- 0.28472 0.28708 0.30223 0.30413 0.31345 Eigenvalues --- 0.32471 0.33530 0.33919 0.34411 0.34488 Eigenvalues --- 0.34576 0.34679 0.34795 0.35081 0.35332 Eigenvalues --- 0.35397 0.35459 0.35521 0.35524 0.35545 Eigenvalues --- 0.35961 0.35984 0.36139 0.36656 0.37019 Eigenvalues --- 0.37939 0.39262 0.40038 0.41535 0.42161 Eigenvalues --- 0.42635 0.43310 0.44214 0.45368 0.45640 Eigenvalues --- 0.45855 0.46658 0.47073 0.47207 0.48215 Eigenvalues --- 0.48932 0.49504 0.49592 0.49797 0.50493 Eigenvalues --- 0.51614 0.51915 0.53086 0.54549 0.57294 Eigenvalues --- 0.61984 0.62918 1.27442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-9.82420998D-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= 1.66741407D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000466 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 3.29416 -0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 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-3.14023 D120 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.030980D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119140 6.732518 2 9 0 -1.803775 10.940491 2.996050 3 9 0 2.389832 9.349993 -0.061223 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092979 11.284486 4.951488 6 7 0 2.380358 11.051878 5.318091 7 7 0 2.220245 12.969417 4.100022 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539809 3.964043 12.103398 10 6 0 3.003847 12.093695 4.783388 11 6 0 1.024061 12.419383 4.223703 12 6 0 0.045828 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223251 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270194 7.079251 3.493596 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392684 8.099642 18 6 0 -0.862687 7.023909 7.818930 19 6 0 2.790178 4.486661 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645796 5.601359 10.966850 23 6 0 1.875801 5.122802 10.486940 24 6 0 2.198795 5.276638 9.130308 25 6 0 1.304630 5.896004 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243581 9.251478 1.988599 28 6 0 1.342943 9.736415 0.693252 29 6 0 0.407538 10.602375 0.147272 30 6 0 -0.664469 10.996172 0.941095 31 6 0 -0.760945 10.509899 2.234350 32 1 0 4.070344 12.227341 4.902230 33 1 0 0.090700 12.798655 3.829353 34 1 0 1.032282 7.882798 5.316705 35 1 0 -2.099169 8.953713 4.149172 36 1 0 -2.714830 7.264423 9.016373 37 1 0 -1.179097 6.595650 10.492203 38 1 0 0.396909 5.487939 12.016532 39 1 0 3.148569 4.907448 8.758162 40 1 0 1.552446 6.009476 7.223281 41 1 0 1.997061 8.581107 2.381977 42 1 0 0.521073 10.960453 -0.869283 43 1 0 -1.421842 11.678350 0.572183 44 1 0 -0.907444 10.855146 5.170800 45 1 0 0.181780 9.945581 6.231837 46 1 0 -0.407541 6.442085 3.701688 47 1 0 -2.179265 6.492770 3.644796 48 1 0 -1.228693 7.381410 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806422 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390529 3.511874 5.527328 3.005355 0.000000 6 N 6.195251 4.786570 5.642120 3.102068 1.358620 7 N 7.521479 4.639832 5.517694 4.776115 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655770 13.353236 9.107036 10.522627 10 C 7.371355 5.257156 5.601354 4.200872 2.081944 11 C 6.333110 3.419198 5.444912 4.108493 1.349967 12 C 3.972751 2.954429 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883449 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767845 3.929559 5.584693 2.916127 5.039250 16 C 1.743192 4.193254 7.170871 2.972287 4.316165 17 C 1.712778 6.225654 9.545143 5.027330 5.968514 18 C 2.547732 6.283743 8.836649 4.141415 5.495396 19 C 8.185857 11.530428 12.433126 8.066908 9.504891 20 C 3.980545 7.573195 9.575704 4.831141 6.284408 21 C 4.689027 8.672846 10.953682 6.185116 7.344654 22 C 6.064040 9.901533 11.777619 7.072149 8.287489 23 C 6.766773 10.173407 11.375285 6.857110 8.319879 24 C 6.303004 9.258991 10.055494 5.665711 7.401324 25 C 4.991266 7.934452 9.086663 4.519701 6.333495 26 C 5.212536 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642180 3.596458 28 C 7.550394 4.080994 1.347045 4.027776 4.537794 29 C 7.772226 3.622122 2.354021 4.941209 4.900571 30 C 6.839014 2.350311 3.611551 4.792170 4.388052 31 C 5.521167 1.361283 4.067239 3.678920 3.379328 32 H 8.287189 6.308310 5.978220 4.876678 3.123476 33 H 6.261984 2.781404 5.684703 4.652532 2.134586 34 H 4.176942 4.772646 5.737396 0.973540 3.421776 35 H 2.827726 2.316081 6.167301 3.358816 4.033116 36 H 2.444855 7.112509 10.621201 6.089027 6.869033 37 H 4.402770 8.686781 11.475994 6.703901 7.605723 38 H 6.756449 10.767656 12.835862 8.107757 9.165114 39 H 7.133431 9.701817 9.904213 5.828867 7.706025 40 H 4.942601 7.310855 8.057559 3.620670 5.761760 41 H 6.559472 4.515543 2.591270 2.246993 3.837709 42 H 8.803280 4.510668 2.595920 5.984755 5.857768 43 H 7.264571 2.562312 4.511242 5.760903 5.065349 44 H 3.722407 2.353769 6.364870 3.362122 2.057698 45 H 3.608891 3.924613 6.695731 2.604273 2.064520 46 H 4.261739 4.762672 5.517311 2.577103 5.221341 47 H 3.561551 4.510442 6.540256 3.914635 5.947736 48 H 4.657980 3.647269 4.821308 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856034 6.720895 0.000000 9 N 9.880391 12.119903 7.633396 0.000000 10 C 1.326660 1.359378 6.163305 10.952673 0.000000 11 C 2.215242 1.322381 5.802421 11.828413 2.082996 12 C 2.447473 3.601515 3.330018 10.004804 3.473956 13 C 3.207065 4.407287 2.986696 10.046595 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342599 6.713839 16 C 4.969038 6.487229 1.306935 8.894886 6.191882 17 C 6.459074 8.140165 2.311142 7.761824 7.728997 18 C 5.744221 7.660536 1.378913 6.863048 7.061681 19 C 8.941322 11.189126 6.481600 1.169066 10.067385 20 C 6.237574 8.344118 2.458080 5.399326 7.546452 21 C 7.286041 9.360430 3.740119 4.834659 8.561283 22 C 8.038988 10.194140 4.881402 3.513953 9.270708 23 C 7.881974 10.123276 5.089519 2.593180 9.077243 24 C 6.922381 9.191468 4.239566 3.515749 8.125028 25 C 6.039196 8.263504 2.856004 4.837379 7.312749 26 C 3.643245 4.128038 4.446670 11.409489 4.248029 27 C 3.952116 4.385778 5.226628 11.642113 4.357474 28 C 4.918924 4.777870 6.574988 12.974511 5.004457 29 C 5.552607 4.951063 7.235638 14.029523 5.518915 30 C 5.332183 4.711061 6.699509 13.846437 5.424418 31 C 4.435199 4.291556 5.366327 12.599318 4.814526 32 H 2.100168 2.148739 6.885949 10.973622 1.081388 33 H 3.241929 2.153459 6.144770 12.585966 3.145405 34 H 3.443890 5.363326 2.010191 8.228216 4.680080 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347316 9.004023 3.354551 7.716395 8.599029 37 H 7.700592 9.645745 4.088898 5.638208 8.961924 38 H 8.930879 11.043921 5.844187 3.493942 10.136592 39 H 7.083661 9.357104 4.875632 3.497669 8.213520 40 H 5.453531 7.657772 2.495828 5.652341 6.713967 41 H 3.856475 4.717918 4.988226 10.872138 4.372490 42 H 6.461339 5.622910 8.310417 15.045032 6.277029 43 H 6.113333 5.232332 7.451140 14.734227 6.123192 44 H 3.296974 3.924174 3.825356 10.739007 4.120956 45 H 2.625370 4.224163 2.732720 9.029418 3.830986 46 H 5.624530 7.047694 2.957847 9.607862 6.689420 47 H 6.661498 7.842823 3.453825 10.519041 7.715660 48 H 5.895607 6.772261 4.157421 11.301400 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100244 4.665222 4.790983 3.907863 4.701209 18 C 6.752527 4.300294 4.268137 3.664742 4.344841 19 C 10.824867 8.918116 8.954651 8.915428 9.236507 20 C 7.604733 5.292658 5.291704 4.925257 5.461589 21 C 8.635643 6.386921 6.566385 6.147953 6.742716 22 C 9.596799 7.465779 7.634574 7.344875 7.855234 23 C 9.653688 7.627998 7.656016 7.542655 7.914028 24 C 8.744917 6.740541 6.597704 6.588670 6.859724 25 C 7.683113 5.526190 5.331796 5.225052 5.556327 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605628 2.533141 3.606132 3.647279 28 C 4.445681 4.741534 3.805401 4.755037 4.661644 29 C 4.505430 5.089122 4.347359 5.119209 5.140532 30 C 3.956283 4.385210 3.843009 4.429215 4.714280 31 C 3.284798 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970107 5.605941 5.843112 4.944191 5.711596 37 H 8.835375 6.575812 6.874483 6.320231 7.015887 38 H 10.448273 8.352276 8.609773 8.280079 8.829040 39 H 9.027957 7.177388 6.926030 7.062038 7.208179 40 H 7.096729 4.991549 4.581051 4.591884 4.798152 41 H 4.367040 3.856997 2.731054 3.843269 3.763804 42 H 5.321652 6.136785 5.430822 6.169834 6.107952 43 H 4.457035 5.054903 4.690578 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686053 4.147528 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735016 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010713 2.499012 3.714601 1.404093 22 C 5.977690 4.391885 3.769425 2.450901 2.425881 23 C 6.326917 5.207661 4.269872 1.424115 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716283 1.403406 26 C 3.852336 6.212164 5.755862 10.343489 6.781644 27 C 4.873576 7.236565 6.587199 10.638897 7.431943 28 C 6.124172 8.520644 7.937114 11.989095 8.813136 29 C 6.565298 8.951098 8.559978 13.004778 9.582454 30 C 5.851571 8.152258 7.944985 12.773383 9.095205 31 C 4.507566 6.787435 6.584072 11.507731 7.753432 32 H 7.057045 8.507904 7.740649 10.170750 8.059788 33 H 5.518749 7.246700 7.083316 11.545652 8.085260 34 H 2.499448 4.261478 3.254187 7.163655 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601570 2.937630 37 H 4.833330 2.705003 2.725786 4.580503 2.163291 38 H 6.867835 5.049307 4.643883 2.672603 3.409497 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055315 2.686399 4.591471 2.151778 41 H 4.905262 7.166945 6.337467 9.912352 7.000300 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693152 8.630864 13.643549 9.852467 44 H 3.087393 4.704212 4.657572 9.628757 5.810784 45 H 2.635487 3.934285 3.485104 7.940283 4.364393 46 H 2.767035 4.827866 4.182985 8.539175 5.062356 47 H 2.709160 4.544884 4.408954 9.405557 5.572300 48 H 3.437284 5.731460 5.399260 10.211812 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426961 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786542 9.710288 9.469290 8.228960 7.124393 28 C 10.167527 11.096464 10.839081 9.581545 8.497248 29 C 10.895242 11.921836 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492285 10.391081 9.145836 31 C 8.975846 10.115791 10.201886 9.148842 7.875294 32 H 9.038098 9.613052 9.299434 8.348150 7.687476 33 H 9.095382 10.151505 10.316431 9.440600 8.298582 34 H 5.222337 6.105610 5.921185 4.764073 3.572306 35 H 6.809046 8.077985 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873356 3.397385 2.142795 1.084555 41 H 8.376250 9.187211 8.812775 7.516660 6.511046 42 H 11.975128 12.993440 12.840454 11.623783 10.480671 43 H 11.045304 12.216957 12.334993 11.284167 10.008606 44 H 6.800202 7.975526 8.298648 7.513067 6.253813 45 H 5.387977 6.442664 6.650925 5.853932 4.671866 46 H 6.405685 7.389108 7.279685 6.133610 4.911913 47 H 6.747353 7.898611 8.070645 7.123007 5.823589 48 H 7.807941 8.906281 8.912274 7.802878 6.527030 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137270 5.033448 5.599904 6.218222 6.294825 33 H 3.331189 4.159324 4.558570 4.299041 3.487300 34 H 3.189996 3.604749 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307045 9.583872 9.977578 9.129077 37 H 8.385499 9.232229 10.594551 11.206643 10.528679 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172409 8.265988 9.571937 10.681426 10.616890 40 H 5.888071 6.165052 7.521651 8.513250 8.321521 41 H 2.148822 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881514 4.162338 5.134611 5.198933 4.239024 45 H 3.452433 4.428800 5.662859 6.124073 5.460021 46 H 3.367960 3.681516 4.792440 5.532290 5.331659 47 H 4.013161 4.697801 5.624837 5.984403 5.466739 48 H 2.673780 3.133153 3.901840 4.280966 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429247 5.317580 5.221536 0.000000 35 H 2.806974 7.024715 4.436371 3.509413 0.000000 36 H 7.768308 9.359237 8.087267 5.301960 5.188678 37 H 9.148132 9.514219 9.191475 5.773450 6.829424 38 H 11.056752 10.465512 10.980447 7.143299 8.951946 39 H 9.446262 8.324585 9.793613 5.017470 8.071791 40 H 7.105984 7.098516 7.729708 2.723038 5.608294 41 H 3.368772 4.893384 4.849414 3.167185 4.476708 42 H 3.388084 6.892945 5.063733 6.928185 6.006461 43 H 2.136554 7.015326 3.761917 6.552818 4.547226 44 H 2.960303 5.170437 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338788 7.413632 6.377344 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170200 7.589855 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958077 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448320 5.499926 42 H 11.038927 12.289241 14.000287 11.671774 9.542824 43 H 9.615556 11.148971 13.137814 11.564774 9.231447 44 H 5.563126 6.821615 8.796152 8.043352 5.808980 45 H 4.830383 5.587910 7.306131 6.369218 4.284228 46 H 5.851983 6.835933 8.407982 6.369377 4.053433 47 H 5.453083 6.920831 8.816593 7.552852 5.192763 48 H 6.739349 8.086655 9.892514 8.071553 5.697261 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478385 6.493978 6.183937 4.677959 4.361587 47 H 4.837103 6.901372 6.074939 4.793385 4.918254 48 H 3.442180 5.181588 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420622 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850616116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2370. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3589 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2370. Iteration 1 A^-1*A deviation from orthogonality is 3.70D-15 for 1275 225. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000627 -0.000000358 0.000001561 2 9 -0.000001374 0.000000135 0.000001309 3 9 -0.000002698 0.000000768 -0.000000926 4 8 -0.000000443 0.000000202 -0.000000425 5 7 -0.000000330 0.000000065 0.000000007 6 7 -0.000000349 0.000000210 -0.000000709 7 7 -0.000000903 0.000000444 -0.000000480 8 7 0.000000595 -0.000000246 0.000000356 9 7 0.000003599 -0.000000518 -0.000001998 10 6 -0.000000668 0.000000181 -0.000000860 11 6 -0.000000948 0.000000073 0.000000188 12 6 -0.000000260 -0.000000001 0.000000269 13 6 -0.000000570 0.000000162 0.000000166 14 6 -0.000000558 -0.000000045 0.000000721 15 6 -0.000000805 0.000000099 0.000000642 16 6 0.000000259 -0.000000193 0.000000820 17 6 0.000001383 -0.000000547 0.000001070 18 6 0.000001220 -0.000000259 0.000000320 19 6 0.000002958 -0.000000280 -0.000001886 20 6 0.000001673 -0.000000353 -0.000000018 21 6 0.000002503 -0.000000608 0.000000115 22 6 0.000003000 -0.000000608 -0.000000574 23 6 0.000002721 -0.000000452 -0.000001036 24 6 0.000002021 -0.000000298 -0.000001083 25 6 0.000001668 -0.000000302 -0.000000755 26 6 -0.000001391 0.000000225 0.000000156 27 6 -0.000001688 0.000000436 -0.000000371 28 6 -0.000002438 0.000000564 -0.000000285 29 6 -0.000002767 0.000000611 0.000000168 30 6 -0.000002375 0.000000409 0.000000747 31 6 -0.000001733 0.000000305 0.000000742 32 1 -0.000000529 0.000000357 -0.000001432 33 1 -0.000001197 0.000000193 0.000000527 34 1 -0.000000042 0.000000035 -0.000000386 35 1 -0.000000682 -0.000000028 0.000001207 36 1 0.000001837 -0.000000617 0.000001293 37 1 0.000002591 -0.000000671 0.000000507 38 1 0.000003406 -0.000000704 -0.000000414 39 1 0.000001854 -0.000000124 -0.000001762 40 1 0.000001045 -0.000000091 -0.000000886 41 1 -0.000001506 0.000000493 -0.000000826 42 1 -0.000003249 0.000000710 0.000000176 43 1 -0.000002612 0.000000404 0.000001195 44 1 -0.000000312 -0.000000063 0.000000843 45 1 0.000000274 -0.000000081 0.000000260 46 1 -0.000000689 0.000000142 0.000000140 47 1 -0.000000740 0.000000004 0.000001002 48 1 -0.000001378 0.000000222 0.000000606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003599 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000037 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 143 DE= 9.55D-12 DEPred=-1.03D-12 R=-9.26D+00 Trust test=-9.26D+00 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00219 0.00312 0.00578 0.00612 Eigenvalues --- 0.00710 0.00805 0.00957 0.01308 0.01490 Eigenvalues --- 0.01765 0.01859 0.01874 0.01947 0.01996 Eigenvalues --- 0.02050 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02195 0.02206 0.02207 0.02217 0.02229 Eigenvalues --- 0.02241 0.02251 0.02271 0.02337 0.02430 Eigenvalues --- 0.02643 0.02948 0.03807 0.04374 0.04577 Eigenvalues --- 0.04977 0.05244 0.05293 0.05415 0.05597 Eigenvalues --- 0.05650 0.05832 0.06492 0.06872 0.07037 Eigenvalues --- 0.07796 0.08175 0.08619 0.09127 0.12364 Eigenvalues --- 0.12809 0.14773 0.15134 0.15405 0.15683 Eigenvalues --- 0.15861 0.15923 0.15982 0.15997 0.16012 Eigenvalues --- 0.16026 0.16053 0.16303 0.16402 0.17914 Eigenvalues --- 0.19105 0.19276 0.20331 0.20583 0.21484 Eigenvalues --- 0.21863 0.22177 0.22726 0.23062 0.23248 Eigenvalues --- 0.23557 0.23967 0.24664 0.24940 0.24986 Eigenvalues --- 0.25142 0.25329 0.26051 0.26541 0.26977 Eigenvalues --- 0.28476 0.28699 0.30213 0.30414 0.31313 Eigenvalues --- 0.32458 0.33531 0.33904 0.34408 0.34487 Eigenvalues --- 0.34577 0.34685 0.34793 0.35070 0.35334 Eigenvalues --- 0.35398 0.35459 0.35522 0.35525 0.35546 Eigenvalues --- 0.35968 0.35984 0.36128 0.36644 0.37021 Eigenvalues --- 0.37945 0.39295 0.39945 0.41627 0.42172 Eigenvalues --- 0.42621 0.43307 0.44218 0.45363 0.45642 Eigenvalues --- 0.45936 0.46661 0.47079 0.47216 0.48218 Eigenvalues --- 0.48893 0.49480 0.49581 0.49793 0.50491 Eigenvalues --- 0.51602 0.51906 0.53088 0.54544 0.57272 Eigenvalues --- 0.61957 0.62915 1.27438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.11008143D-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= 1.66787028D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000472 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 3.29416 0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 -0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 -0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 -0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 -0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 -0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 -0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 -0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 -0.00000 0.00000 -0.00000 -0.00000 1.98707 A40 2.13953 -0.00000 0.00000 -0.00000 -0.00000 2.13953 A41 2.15658 0.00000 0.00000 0.00000 0.00000 2.15658 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 -0.00000 0.00000 -0.00000 -0.00000 2.10245 A44 2.24841 -0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.99132 0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20323 -0.00000 0.00000 -0.00000 -0.00000 2.20323 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 -0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 -0.00000 0.00000 -0.00000 -0.00000 2.09630 A58 2.09860 -0.00000 0.00000 0.00000 0.00000 2.09860 A59 2.08828 0.00000 0.00000 0.00000 0.00000 2.08829 A60 2.09317 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 0.00000 0.00000 -0.00000 -0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A68 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A78 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A79 2.12053 0.00000 0.00000 0.00000 0.00000 2.12053 A80 2.08295 0.00000 0.00000 -0.00000 -0.00000 2.08295 A81 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A82 2.05418 -0.00000 0.00000 -0.00000 -0.00000 2.05418 A83 2.15122 0.00000 0.00000 0.00000 0.00000 2.15122 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12077 -0.00000 0.00000 -0.00000 -0.00000 -3.12078 D5 1.21597 -0.00000 0.00000 0.00000 0.00000 1.21597 D6 -0.88240 0.00000 0.00000 0.00000 0.00000 -0.88239 D7 -2.97685 0.00000 0.00000 0.00000 0.00000 -2.97685 D8 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D9 3.04117 -0.00000 0.00000 -0.00000 -0.00000 3.04117 D10 -0.01290 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.14094 D30 1.21866 0.00000 0.00000 -0.00000 -0.00000 1.21866 D31 -2.95184 -0.00000 0.00000 -0.00000 -0.00000 -2.95184 D32 -0.83302 -0.00000 0.00000 -0.00000 -0.00000 -0.83302 D33 -2.95926 0.00000 0.00000 -0.00000 -0.00000 -2.95926 D34 -0.84658 -0.00000 0.00000 -0.00000 -0.00000 -0.84658 D35 1.27224 -0.00000 0.00000 -0.00000 -0.00000 1.27224 D36 -0.87873 0.00000 0.00000 -0.00000 -0.00000 -0.87873 D37 1.23395 -0.00000 0.00000 -0.00000 -0.00000 1.23395 D38 -2.93041 -0.00000 0.00000 -0.00000 -0.00000 -2.93041 D39 -0.99108 -0.00000 0.00000 0.00000 0.00000 -0.99108 D40 1.14850 -0.00000 0.00000 0.00000 0.00000 1.14850 D41 -3.07705 -0.00000 0.00000 0.00000 0.00000 -3.07705 D42 -3.09853 0.00000 0.00000 0.00000 0.00000 -3.09853 D43 -0.95895 0.00000 0.00000 0.00000 0.00000 -0.95895 D44 1.09869 0.00000 0.00000 0.00000 0.00000 1.09869 D45 1.06549 0.00000 0.00000 0.00000 0.00000 1.06549 D46 -3.07812 0.00000 0.00000 0.00000 0.00000 -3.07812 D47 -1.02049 0.00000 0.00000 0.00000 0.00000 -1.02049 D48 0.01566 0.00000 0.00000 0.00000 0.00000 0.01566 D49 -3.09956 0.00000 0.00000 0.00000 0.00000 -3.09956 D50 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 D51 -1.01524 0.00000 0.00000 0.00000 0.00000 -1.01524 D52 -2.07864 -0.00000 0.00000 0.00000 0.00000 -2.07864 D53 1.08932 0.00000 0.00000 0.00000 0.00000 1.08932 D54 1.02079 0.00000 0.00000 -0.00000 -0.00000 1.02079 D55 3.11785 0.00000 0.00000 -0.00000 -0.00000 3.11785 D56 -1.07039 0.00000 0.00000 -0.00000 -0.00000 -1.07039 D57 -1.11987 -0.00000 0.00000 -0.00000 -0.00000 -1.11987 D58 0.97719 -0.00000 0.00000 -0.00000 -0.00000 0.97719 D59 3.07214 -0.00000 0.00000 -0.00000 -0.00000 3.07214 D60 3.09148 -0.00000 0.00000 -0.00000 -0.00000 3.09148 D61 -1.09465 -0.00000 0.00000 -0.00000 -0.00000 -1.09465 D62 1.00030 -0.00000 0.00000 -0.00000 -0.00000 1.00030 D63 2.27946 0.00000 0.00000 0.00000 0.00000 2.27946 D64 -0.86686 0.00000 0.00000 0.00000 0.00000 -0.86686 D65 -1.85464 -0.00000 0.00000 0.00000 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3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D85 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D86 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D87 -3.12735 0.00000 0.00000 0.00000 0.00000 -3.12735 D88 0.00890 0.00000 0.00000 0.00000 0.00000 0.00890 D89 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D90 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D91 0.00416 0.00000 0.00000 -0.00000 -0.00000 0.00416 D92 -3.13587 -0.00000 0.00000 -0.00000 -0.00000 -3.13587 D93 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D98 -3.13541 -0.00000 0.00000 -0.00000 -0.00000 -3.13541 D99 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D100 0.00433 -0.00000 0.00000 -0.00000 -0.00000 0.00433 D101 -3.12288 -0.00000 0.00000 -0.00000 -0.00000 -3.12288 D102 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 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 0.000005 0.000004 NO Predicted change in Energy=-1.102776D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119137 6.732516 2 9 0 -1.803772 10.940496 2.996054 3 9 0 2.389826 9.349992 -0.061228 4 8 0 1.184742 8.320881 4.460772 5 7 0 1.092983 11.284482 4.951490 6 7 0 2.380361 11.051873 5.318093 7 7 0 2.220250 12.969415 4.100027 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539811 3.964055 12.103403 10 6 0 3.003850 12.093691 4.783391 11 6 0 1.024065 12.419381 4.223707 12 6 0 0.045831 10.324105 5.215891 13 6 0 0.056653 9.131726 4.223249 14 6 0 -1.257234 8.303653 4.407636 15 6 0 -1.270195 7.079251 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157585 7.392679 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790180 4.486670 11.374266 20 6 0 0.071712 6.376192 8.740875 21 6 0 -0.238646 6.219872 10.101287 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875802 5.122808 10.486942 24 6 0 2.198798 5.276645 9.130310 25 6 0 1.304631 5.896008 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988596 28 6 0 1.342938 9.736414 0.693249 29 6 0 0.407535 10.602376 0.147271 30 6 0 -0.664470 10.996176 0.941097 31 6 0 -0.760945 10.509902 2.234352 32 1 0 4.070348 12.227335 4.902232 33 1 0 0.090704 12.798654 3.829359 34 1 0 1.032282 7.882793 5.316701 35 1 0 -2.099169 8.953714 4.149172 36 1 0 -2.714833 7.264417 9.016370 37 1 0 -1.179102 6.595643 10.492200 38 1 0 0.396905 5.487937 12.016531 39 1 0 3.148574 4.907459 8.758166 40 1 0 1.552449 6.009482 7.223282 41 1 0 1.997058 8.581104 2.381972 42 1 0 0.521068 10.960455 -0.869284 43 1 0 -1.421842 11.678355 0.572187 44 1 0 -0.907440 10.855144 5.170801 45 1 0 0.181782 9.945577 6.231837 46 1 0 -0.407543 6.442085 3.701685 47 1 0 -2.179267 6.492771 3.644794 48 1 0 -1.228695 7.381412 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235446 4.791636 0.000000 5 N 5.390531 3.511872 5.527332 3.005355 0.000000 6 N 6.195253 4.786569 5.642126 3.102068 1.358620 7 N 7.521481 4.639830 5.517701 4.776115 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655766 13.353241 9.107036 10.522618 10 C 7.371357 5.257154 5.601361 4.200873 2.081944 11 C 6.333110 3.419195 5.444917 4.108494 1.349967 12 C 3.972753 2.954428 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767843 3.929562 5.584691 2.916127 5.039250 16 C 1.743192 4.193255 7.170871 2.972288 4.316164 17 C 1.712778 6.225654 9.545144 5.027332 5.968515 18 C 2.547732 6.283743 8.836650 4.141417 5.495395 19 C 8.185857 11.530424 12.433129 8.066908 9.504882 20 C 3.980545 7.573194 9.575707 4.831142 6.284405 21 C 4.689027 8.672845 10.953685 6.185118 7.344652 22 C 6.064040 9.901531 11.777622 7.072150 8.287485 23 C 6.766773 10.173404 11.375289 6.857110 8.319872 24 C 6.303004 9.258989 10.055497 5.665710 7.401316 25 C 4.991267 7.934450 9.086666 4.519701 6.333489 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626859 2.350610 2.642181 3.596462 28 C 7.550393 4.080994 1.347045 4.027777 4.537798 29 C 7.772225 3.622122 2.354021 4.941210 4.900574 30 C 6.839013 2.350311 3.611551 4.792171 4.388054 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287191 6.308308 5.978227 4.876679 3.123476 33 H 6.261984 2.781400 5.684707 4.652532 2.134586 34 H 4.176944 4.772646 5.737397 0.973540 3.421776 35 H 2.827727 2.316083 6.167299 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089029 6.869034 37 H 4.402769 8.686780 11.475997 6.703904 7.605724 38 H 6.756448 10.767654 12.835866 8.107759 9.165111 39 H 7.133432 9.701814 9.904216 5.828866 7.706014 40 H 4.942602 7.310853 8.057561 3.620668 5.761752 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803279 4.510668 2.595920 5.984756 5.857772 43 H 7.264571 2.562311 4.511242 5.760903 5.065351 44 H 3.722409 2.353767 6.364870 3.362122 2.057698 45 H 3.608893 3.924612 6.695733 2.604274 2.064520 46 H 4.261738 4.762675 5.517310 2.577103 5.221341 47 H 3.561548 4.510445 6.540254 3.914635 5.947737 48 H 4.657979 3.647273 4.821306 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880381 12.119892 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952662 0.000000 11 C 2.215242 1.322381 5.802419 11.828403 2.082995 12 C 2.447473 3.601515 3.330017 10.004797 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695357 6.873499 3.149658 10.342603 6.713840 16 C 4.969038 6.487229 1.306935 8.894886 6.191882 17 C 6.459076 8.140166 2.311142 7.761823 7.728999 18 C 5.744221 7.660535 1.378913 6.863047 7.061680 19 C 8.941313 11.189116 6.481599 1.169066 10.067375 20 C 6.237571 8.344115 2.458080 5.399326 7.546450 21 C 7.286040 9.360428 3.740119 4.834658 8.561282 22 C 8.038985 10.194135 4.881402 3.513951 9.270704 23 C 7.881967 10.123268 5.089519 2.593180 9.077235 24 C 6.922372 9.191459 4.239566 3.515749 8.125018 25 C 6.039188 8.263497 2.856004 4.837379 7.312742 26 C 3.643247 4.128040 4.446671 11.409489 4.248031 27 C 3.952120 4.385783 5.226630 11.642115 4.357479 28 C 4.918929 4.777877 6.574989 12.974513 5.004463 29 C 5.552611 4.951069 7.235638 14.029525 5.518920 30 C 5.332185 4.711064 6.699509 13.846436 5.424421 31 C 4.435200 4.291558 5.366327 12.599317 4.814527 32 H 2.100168 2.148738 6.885949 10.973611 1.081388 33 H 3.241929 2.153459 6.144768 12.585956 3.145405 34 H 3.443891 5.363327 2.010191 8.228216 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347317 9.004024 3.354551 7.716394 8.599030 37 H 7.700594 9.645746 4.088898 5.638206 8.961926 38 H 8.930876 11.043917 5.844187 3.493941 10.136589 39 H 7.083648 9.357091 4.875632 3.497670 8.213507 40 H 5.453522 7.657764 2.495828 5.652341 6.713958 41 H 3.856479 4.717923 4.988228 10.872142 4.372495 42 H 6.461344 5.622916 8.310418 15.045034 6.277035 43 H 6.113334 5.232334 7.451141 14.734225 6.123193 44 H 3.296974 3.924174 3.825355 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047695 2.957848 9.607867 6.689420 47 H 6.661498 7.842825 3.453825 10.519046 7.715660 48 H 5.895608 6.772263 4.157422 11.301404 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563971 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910350 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790985 3.907863 4.701208 18 C 6.752525 4.300294 4.268138 3.664742 4.344841 19 C 10.824858 8.918110 8.954649 8.915428 9.236510 20 C 7.604729 5.292655 5.291704 4.925258 5.461590 21 C 8.635641 6.386920 6.566386 6.147953 6.742717 22 C 9.596795 7.465776 7.634574 7.344875 7.855236 23 C 9.653680 7.627992 7.656015 7.542655 7.914031 24 C 8.744908 6.740534 6.597702 6.588671 6.859729 25 C 7.683106 5.526185 5.331795 5.225053 5.556330 26 C 3.246002 2.521869 1.519405 2.531644 3.014471 27 C 3.883237 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741536 3.805401 4.755037 4.661643 29 C 4.505435 5.089123 4.347359 5.119208 5.140531 30 C 3.956286 4.385211 3.843009 4.429215 4.714281 31 C 3.284799 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970107 5.605942 5.843114 4.944191 5.711595 37 H 8.835375 6.575814 6.874485 6.320231 7.015886 38 H 10.448269 8.352273 8.609773 8.280079 8.829041 39 H 9.027946 7.177380 6.926028 7.062039 7.208184 40 H 7.096721 4.991543 4.581049 4.591885 4.798156 41 H 4.367044 3.856999 2.731054 3.843269 3.763802 42 H 5.321657 6.136786 5.430822 6.169833 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170815 2.845064 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269871 1.424114 2.806147 24 C 5.537403 4.951561 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587200 10.638898 7.431945 28 C 6.124172 8.520644 7.937115 11.989097 8.813138 29 C 6.565298 8.951098 8.559979 13.004779 9.582455 30 C 5.851571 8.152258 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507729 7.753432 32 H 7.057046 8.507906 7.740649 10.170740 8.059786 33 H 5.518748 7.246700 7.083314 11.545643 8.085256 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695620 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705002 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631603 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905263 7.166947 6.337469 9.912355 7.000303 42 H 7.629593 10.017275 9.638269 14.034360 10.657042 43 H 6.491891 8.693152 8.630864 13.643547 9.852467 44 H 3.087393 4.704213 4.657571 9.628750 5.810781 45 H 2.635486 3.934287 3.485103 7.940276 4.364389 46 H 2.767035 4.827865 4.182985 8.539179 5.062358 47 H 2.709160 4.544882 4.408954 9.405561 5.572301 48 H 3.437284 5.731459 5.399260 10.211815 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729251 27 C 8.786545 9.710290 9.469292 8.228962 7.124395 28 C 10.167529 11.096466 10.839083 9.581547 8.497250 29 C 10.895243 11.921837 11.793654 10.595614 9.433061 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975846 10.115790 10.201885 9.148841 7.875294 32 H 9.038098 9.613049 9.299426 8.348140 7.687468 33 H 9.095379 10.151500 10.316424 9.440591 8.298575 34 H 5.222339 6.105611 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142796 1.084555 41 H 8.376253 9.187215 8.812778 7.516663 6.511049 42 H 11.975129 12.993441 12.840455 11.623784 10.480673 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800200 7.975523 8.298643 7.513061 6.253808 45 H 5.387976 6.442661 6.650919 5.853924 4.671859 46 H 6.405686 7.389110 7.279689 6.133616 4.911918 47 H 6.747354 7.898612 8.070649 7.123012 5.823594 48 H 7.807942 8.906282 8.912277 7.802882 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137272 5.033452 5.599910 6.218227 6.294827 33 H 3.331190 4.159326 4.558573 4.299045 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385501 9.232232 10.594553 11.206644 10.528680 38 H 10.114414 10.744327 12.131003 12.924276 12.415009 39 H 8.172408 8.265989 9.571938 10.681427 10.616889 40 H 5.888070 6.165052 7.521652 8.513251 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162338 5.134611 5.198933 4.239024 45 H 3.452433 4.428801 5.662861 6.124075 5.460022 46 H 3.367960 3.681515 4.792439 5.532290 5.331660 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901838 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780013 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317582 5.221536 0.000000 35 H 2.806973 7.024716 4.436370 3.509413 0.000000 36 H 7.768308 9.359239 8.087267 5.301962 5.188678 37 H 9.148132 9.514222 9.191474 5.773453 6.829424 38 H 11.056752 10.465510 10.980443 7.143301 8.951946 39 H 9.446261 8.324571 9.793603 5.017468 8.071791 40 H 7.105983 7.098506 7.729701 2.723036 5.608295 41 H 3.368773 4.893388 4.849417 3.167186 4.476707 42 H 3.388084 6.892951 5.063737 6.928185 6.006459 43 H 2.136554 7.015327 3.761919 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730984 2.411618 3.244075 46 H 4.338789 7.413632 6.377344 2.599426 3.061066 47 H 4.487575 8.574618 6.704550 3.878335 2.513375 48 H 3.170202 7.589856 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933412 10.244652 7.448322 5.499928 42 H 11.038926 12.289242 14.000289 11.671775 9.542825 43 H 9.615555 11.148970 13.137812 11.564773 9.231446 44 H 5.563127 6.821615 8.796149 8.043345 5.808974 45 H 4.830385 5.587911 7.306128 6.369209 4.284220 46 H 5.851982 6.835933 8.407984 6.369383 4.053438 47 H 5.453081 6.920829 8.816594 7.552859 5.192769 48 H 6.739347 8.086655 9.892515 8.071559 5.697265 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469729 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493978 6.183938 4.677958 4.361586 47 H 4.837101 6.901371 6.074940 4.793385 4.918253 48 H 3.442177 5.181587 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849492187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1104 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1104 591. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000547 -0.000000409 0.000001577 2 9 -0.000001352 0.000000059 0.000001268 3 9 -0.000002756 0.000000756 -0.000000899 4 8 -0.000000483 0.000000165 -0.000000457 5 7 -0.000000271 -0.000000007 -0.000000002 6 7 -0.000000418 0.000000306 -0.000000869 7 7 -0.000000921 0.000000392 -0.000000497 8 7 0.000000687 -0.000000194 0.000000330 9 7 0.000003579 -0.000000470 -0.000002060 10 6 -0.000000543 0.000000098 -0.000000761 11 6 -0.000001110 0.000000136 0.000000059 12 6 -0.000000189 0.000000123 0.000000395 13 6 -0.000000689 0.000000100 0.000000274 14 6 -0.000000383 0.000000046 0.000000626 15 6 -0.000000875 0.000000069 0.000000574 16 6 0.000000287 -0.000000214 0.000000823 17 6 0.000001446 -0.000000462 0.000001102 18 6 0.000001173 -0.000000333 0.000000323 19 6 0.000003094 -0.000000428 -0.000001678 20 6 0.000001698 -0.000000362 -0.000000113 21 6 0.000002415 -0.000000553 0.000000042 22 6 0.000002953 -0.000000603 -0.000000498 23 6 0.000002731 -0.000000467 -0.000001069 24 6 0.000002050 -0.000000288 -0.000001151 25 6 0.000001554 -0.000000200 -0.000000802 26 6 -0.000001332 0.000000298 0.000000212 27 6 -0.000001757 0.000000454 -0.000000367 28 6 -0.000002362 0.000000599 -0.000000352 29 6 -0.000002713 0.000000584 0.000000197 30 6 -0.000002389 0.000000427 0.000000770 31 6 -0.000001794 0.000000287 0.000000780 32 1 -0.000000557 0.000000382 -0.000001395 33 1 -0.000001094 0.000000180 0.000000600 34 1 -0.000000022 0.000000090 -0.000000414 35 1 -0.000000696 -0.000000027 0.000001235 36 1 0.000001830 -0.000000618 0.000001309 37 1 0.000002602 -0.000000671 0.000000508 38 1 0.000003405 -0.000000706 -0.000000380 39 1 0.000001853 -0.000000137 -0.000001777 40 1 0.000001048 -0.000000099 -0.000000874 41 1 -0.000001500 0.000000451 -0.000000777 42 1 -0.000003252 0.000000710 0.000000163 43 1 -0.000002606 0.000000396 0.000001196 44 1 -0.000000358 -0.000000076 0.000000865 45 1 0.000000238 -0.000000124 0.000000179 46 1 -0.000000677 0.000000128 0.000000137 47 1 -0.000000724 0.000000002 0.000001000 48 1 -0.000001365 0.000000208 0.000000648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003579 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000029 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 144 DE= -5.09D-11 DEPred=-1.10D-12 R= 4.62D+01 Trust test= 4.62D+01 RLast= 1.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00219 0.00315 0.00578 0.00611 Eigenvalues --- 0.00710 0.00804 0.00953 0.01297 0.01490 Eigenvalues --- 0.01764 0.01859 0.01874 0.01948 0.01995 Eigenvalues --- 0.02050 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02195 0.02206 0.02207 0.02217 0.02229 Eigenvalues --- 0.02241 0.02252 0.02272 0.02334 0.02429 Eigenvalues --- 0.02639 0.02949 0.03810 0.04377 0.04582 Eigenvalues --- 0.04979 0.05244 0.05292 0.05414 0.05597 Eigenvalues --- 0.05650 0.05833 0.06496 0.06868 0.07057 Eigenvalues --- 0.07790 0.08182 0.08613 0.09133 0.12361 Eigenvalues --- 0.12824 0.14776 0.15131 0.15406 0.15683 Eigenvalues --- 0.15862 0.15922 0.15983 0.15997 0.16013 Eigenvalues --- 0.16026 0.16053 0.16304 0.16401 0.17911 Eigenvalues --- 0.19128 0.19279 0.20308 0.20585 0.21482 Eigenvalues --- 0.21856 0.22172 0.22725 0.23060 0.23255 Eigenvalues --- 0.23558 0.23964 0.24691 0.24947 0.24990 Eigenvalues --- 0.25136 0.25317 0.26043 0.26541 0.26972 Eigenvalues --- 0.28531 0.28710 0.30224 0.30407 0.31330 Eigenvalues --- 0.32455 0.33523 0.33904 0.34412 0.34487 Eigenvalues --- 0.34583 0.34687 0.34798 0.35072 0.35334 Eigenvalues --- 0.35399 0.35459 0.35522 0.35525 0.35546 Eigenvalues --- 0.35966 0.35995 0.36138 0.36652 0.37026 Eigenvalues --- 0.37972 0.39255 0.39960 0.41641 0.42177 Eigenvalues --- 0.42594 0.43317 0.44228 0.45365 0.45649 Eigenvalues --- 0.45985 0.46663 0.47090 0.47219 0.48229 Eigenvalues --- 0.48863 0.49440 0.49593 0.49869 0.50482 Eigenvalues --- 0.51637 0.51923 0.53093 0.54549 0.57247 Eigenvalues --- 0.62003 0.62933 1.27434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-8.43415354D-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= 1.66933592D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000384 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 -0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 -0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 -0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 -0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 -0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A23 1.86419 -0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 -0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 -0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 -0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 -0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 -0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 -0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 0.00000 0.00000 0.00000 0.00000 2.11139 A52 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 -0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 0.00000 0.00000 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0.00000 0.00000 -3.12288 D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-9.221153D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732518 2 9 0 -1.803776 10.940491 2.996050 3 9 0 2.389831 9.349994 -0.061223 4 8 0 1.184742 8.320884 4.460774 5 7 0 1.092980 11.284485 4.951489 6 7 0 2.380358 11.051876 5.318095 7 7 0 2.220249 12.969414 4.100024 8 7 0 -0.463667 7.306941 6.529714 9 7 0 3.539811 3.964046 12.103398 10 6 0 3.003848 12.093692 4.783392 11 6 0 1.024064 12.419381 4.223703 12 6 0 0.045828 10.324109 5.215890 13 6 0 0.056652 9.131728 4.223251 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270194 7.079251 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392681 8.099642 18 6 0 -0.862688 7.023908 7.818929 19 6 0 2.790179 4.486664 11.374263 20 6 0 0.071712 6.376194 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645796 5.601359 10.966849 23 6 0 1.875802 5.122804 10.486940 24 6 0 2.198796 5.276640 9.130308 25 6 0 1.304630 5.896006 8.273029 26 6 0 0.169395 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988599 28 6 0 1.342942 9.736415 0.693252 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996172 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070345 12.227337 4.902236 33 1 0 0.090704 12.798654 3.829352 34 1 0 1.032282 7.882798 5.316705 35 1 0 -2.099170 8.953714 4.149173 36 1 0 -2.714831 7.264420 9.016372 37 1 0 -1.179098 6.595648 10.492202 38 1 0 0.396909 5.487939 12.016531 39 1 0 3.148570 4.907451 8.758162 40 1 0 1.552447 6.009478 7.223281 41 1 0 1.997060 8.581107 2.381977 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421843 11.678350 0.572183 44 1 0 -0.907443 10.855147 5.170798 45 1 0 0.181778 9.945582 6.231837 46 1 0 -0.407542 6.442086 3.701686 47 1 0 -2.179266 6.492770 3.644796 48 1 0 -1.228694 7.381411 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390531 3.511876 5.527328 3.005354 0.000000 6 N 6.195251 4.786573 5.642123 3.102066 1.358620 7 N 7.521482 4.639835 5.517693 4.776113 2.198799 8 N 2.566950 5.242649 7.467059 2.832992 4.553548 9 N 9.351854 12.655769 13.353235 9.107035 10.522623 10 C 7.371356 5.257159 5.601356 4.200870 2.081944 11 C 6.333112 3.419200 5.444910 4.108491 1.349967 12 C 3.972753 2.954430 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883449 1.409422 2.497733 14 C 2.847094 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972287 4.316165 17 C 1.712778 6.225655 9.545143 5.027331 5.968514 18 C 2.547732 6.283744 8.836648 4.141415 5.495395 19 C 8.185856 11.530428 12.433125 8.066908 9.504887 20 C 3.980545 7.573196 9.575704 4.831141 6.284406 21 C 4.689027 8.672847 10.953682 6.185116 7.344653 22 C 6.064040 9.901534 11.777618 7.072149 8.287488 23 C 6.766773 10.173407 11.375285 6.857110 8.319876 24 C 6.303004 9.258991 10.055494 5.665711 7.401322 25 C 4.991266 7.934452 9.086663 4.519701 6.333493 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642180 3.596458 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772227 3.622122 2.354021 4.941209 4.900572 30 C 6.839015 2.350311 3.611551 4.792170 4.388054 31 C 5.521168 1.361283 4.067239 3.678920 3.379330 32 H 8.287189 6.308314 5.978223 4.876677 3.123476 33 H 6.261988 2.781406 5.684700 4.652530 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421774 35 H 2.827727 2.316081 6.167301 3.358816 4.033116 36 H 2.444855 7.112510 10.621201 6.089027 6.869033 37 H 4.402770 8.686782 11.475994 6.703902 7.605723 38 H 6.756448 10.767656 12.835862 8.107757 9.165112 39 H 7.133431 9.701816 9.904212 5.828867 7.706022 40 H 4.942601 7.310855 8.057559 3.620669 5.761757 41 H 6.559473 4.515543 2.591270 2.246992 3.837708 42 H 8.803281 4.510668 2.595920 5.984756 5.857770 43 H 7.264573 2.562312 4.511242 5.760903 5.065352 44 H 3.722411 2.353769 6.364869 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762672 5.517310 2.577103 5.221340 47 H 3.561549 4.510441 6.540256 3.914635 5.947736 48 H 4.657980 3.647268 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856031 6.720893 0.000000 9 N 9.880385 12.119897 7.633395 0.000000 10 C 1.326660 1.359378 6.163302 10.952666 0.000000 11 C 2.215242 1.322381 5.802420 11.828409 2.082996 12 C 2.447473 3.601515 3.330018 10.004803 3.473955 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342599 6.713839 16 C 4.969037 6.487230 1.306935 8.894885 6.191881 17 C 6.459073 8.140166 2.311142 7.761823 7.728997 18 C 5.744219 7.660535 1.378913 6.863047 7.061678 19 C 8.941316 11.189121 6.481599 1.169066 10.067378 20 C 6.237570 8.344116 2.458080 5.399325 7.546449 21 C 7.286038 9.360428 3.740119 4.834659 8.561279 22 C 8.038984 10.194137 4.881402 3.513952 9.270703 23 C 7.881969 10.123272 5.089519 2.593180 9.077237 24 C 6.922376 9.191463 4.239566 3.515748 8.125022 25 C 6.039191 8.263500 2.856004 4.837378 7.312744 26 C 3.643247 4.128039 4.446671 11.409489 4.248031 27 C 3.952118 4.385778 5.226628 11.642112 4.357476 28 C 4.918927 4.777871 6.574988 12.974510 5.004459 29 C 5.552610 4.951065 7.235638 14.029523 5.518919 30 C 5.332186 4.711064 6.699509 13.846436 5.424423 31 C 4.435201 4.291559 5.366328 12.599318 4.814529 32 H 2.100168 2.148739 6.885946 10.973613 1.081388 33 H 3.241929 2.153459 6.144770 12.585963 3.145405 34 H 3.443888 5.363324 2.010190 8.228215 4.680077 35 H 5.082798 5.897936 3.324712 10.952835 6.025155 36 H 7.347314 9.004024 3.354551 7.716394 8.599028 37 H 7.700589 9.645745 4.088898 5.638207 8.961921 38 H 8.930875 11.043918 5.844186 3.493941 10.136588 39 H 7.083655 9.357098 4.875632 3.497669 8.213513 40 H 5.453526 7.657768 2.495828 5.652340 6.713962 41 H 3.856476 4.717916 4.988226 10.872137 4.372490 42 H 6.461343 5.622912 8.310417 15.045031 6.277034 43 H 6.113336 5.232337 7.451141 14.734226 6.123197 44 H 3.296974 3.924174 3.825358 10.739008 4.120956 45 H 2.625370 4.224163 2.732720 9.029418 3.830986 46 H 5.624529 7.047693 2.957848 9.607863 6.689418 47 H 6.661497 7.842824 3.453825 10.519041 7.715659 48 H 5.895608 6.772261 4.157422 11.301401 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396143 2.910351 2.515285 1.500156 2.483934 17 C 7.100246 4.665223 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824864 8.918115 8.954650 8.915427 9.236507 20 C 7.604732 5.292658 5.291704 4.925257 5.461589 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596798 7.465779 7.634574 7.344875 7.855235 23 C 9.653685 7.627997 7.656016 7.542655 7.914029 24 C 8.744914 6.740540 6.597704 6.588671 6.859726 25 C 7.683111 5.526190 5.331796 5.225053 5.556328 26 C 3.245999 2.521869 1.519405 2.531644 3.014471 27 C 3.883231 3.605628 2.533141 3.606132 3.647279 28 C 4.445680 4.741534 3.805401 4.755037 4.661644 29 C 4.505431 5.089122 4.347359 5.119209 5.140532 30 C 3.956285 4.385210 3.843009 4.429215 4.714280 31 C 3.284800 3.094347 2.554124 3.136399 3.689766 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688179 4.728253 5.888662 34 H 4.666402 2.635005 1.925440 2.499081 3.044801 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605943 5.843113 4.944191 5.711595 37 H 8.835376 6.575813 6.874484 6.320231 7.015887 38 H 10.448272 8.352276 8.609773 8.280079 8.829040 39 H 9.027953 7.177387 6.926030 7.062038 7.208180 40 H 7.096726 4.991548 4.581051 4.591884 4.798153 41 H 4.367038 3.856997 2.731054 3.843269 3.763804 42 H 5.321652 6.136785 5.430822 6.169834 6.107952 43 H 4.457038 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168472 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236565 6.587199 10.638896 7.431943 28 C 6.124172 8.520644 7.937114 11.989094 8.813136 29 C 6.565299 8.951099 8.559978 13.004777 9.582454 30 C 5.851572 8.152259 7.944985 12.773382 9.095205 31 C 4.507567 6.787436 6.584073 11.507730 7.753433 32 H 7.057044 8.507902 7.740646 10.170742 8.059783 33 H 5.518750 7.246704 7.083317 11.545650 8.085260 34 H 2.499447 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937629 37 H 4.833329 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896209 4.631602 2.673853 3.409481 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337466 9.912352 7.000300 42 H 7.629593 10.017276 9.638269 14.034359 10.657041 43 H 6.491892 8.693153 8.630864 13.643548 9.852467 44 H 3.087395 4.704216 4.657574 9.628757 5.810785 45 H 2.635486 3.934286 3.485104 7.940282 4.364393 46 H 2.767035 4.827866 4.182985 8.539176 5.062357 47 H 2.709160 4.544883 4.408954 9.405557 5.572300 48 H 3.437284 5.731460 5.399260 10.211812 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469290 8.228960 7.124393 28 C 10.167527 11.096463 10.839081 9.581545 8.497248 29 C 10.895242 11.921836 11.793653 10.595613 9.433060 30 C 10.339415 11.460216 11.492285 10.391081 9.145836 31 C 8.975847 10.115791 10.201886 9.148842 7.875294 32 H 9.038094 9.613046 9.299427 8.348143 7.687469 33 H 9.095383 10.151505 10.316430 9.440598 8.298581 34 H 5.222337 6.105610 5.921185 4.764073 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187211 8.812775 7.516660 6.511046 42 H 11.975128 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800204 7.975528 8.298649 7.513068 6.253814 45 H 5.387977 6.442664 6.650925 5.853932 4.671866 46 H 6.405685 7.389109 7.279686 6.133612 4.911915 47 H 6.747353 7.898611 8.070645 7.123008 5.823590 48 H 7.807942 8.906281 8.912275 7.802880 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385020 32 H 5.137272 5.033450 5.599908 6.218227 6.294830 33 H 3.331187 4.159321 4.558567 4.299039 3.487299 34 H 3.189996 3.604749 4.990864 5.874474 5.631876 35 H 2.728791 3.991331 4.940055 5.001688 4.064698 36 H 7.256384 8.307046 9.583872 9.977578 9.129078 37 H 8.385499 9.232230 10.594551 11.206643 10.528680 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172409 8.265987 9.571936 10.681426 10.616890 40 H 5.888071 6.165051 7.521651 8.513250 8.321520 41 H 2.148822 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134610 5.198931 4.239023 45 H 3.452433 4.428800 5.662859 6.124074 5.460021 46 H 3.367959 3.681515 4.792439 5.532289 5.331658 47 H 4.013161 4.697801 5.624837 5.984403 5.466739 48 H 2.673780 3.133153 3.901840 4.280965 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780016 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317578 5.221535 0.000000 35 H 2.806974 7.024716 4.436372 3.509413 0.000000 36 H 7.768309 9.359235 8.087271 5.301960 5.188678 37 H 9.148132 9.514215 9.191477 5.773450 6.829423 38 H 11.056753 10.465507 10.980447 7.143299 8.951946 39 H 9.446262 8.324576 9.793610 5.017469 8.071791 40 H 7.105984 7.098509 7.729706 2.723038 5.608295 41 H 3.368773 4.893384 4.849411 3.167185 4.476708 42 H 3.388084 6.892951 5.063731 6.928185 6.006461 43 H 2.136554 7.015332 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411618 3.244074 46 H 4.338787 7.413631 6.377343 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878336 2.513375 48 H 3.170199 7.589856 5.745139 3.689991 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795801 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448320 5.499926 42 H 11.038927 12.289241 14.000287 11.671773 9.542824 43 H 9.615556 11.148971 13.137814 11.564774 9.231447 44 H 5.563130 6.821617 8.796154 8.043352 5.808981 45 H 4.830384 5.587911 7.306131 6.369218 4.284228 46 H 5.851982 6.835933 8.407983 6.369379 4.053434 47 H 5.453082 6.920830 8.816593 7.552853 5.192765 48 H 6.739348 8.086655 9.892514 8.071555 5.697262 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624383 6.207603 4.699950 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837103 6.901372 6.074938 4.793386 4.918253 48 H 3.442180 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850479173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000001 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3589 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1104 591. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000729 -0.000000358 0.000001463 2 9 -0.000001397 0.000000142 0.000001330 3 9 -0.000002721 0.000000777 -0.000000912 4 8 -0.000000456 0.000000191 -0.000000421 5 7 -0.000000583 0.000000139 -0.000000056 6 7 -0.000000166 0.000000107 -0.000000610 7 7 -0.000001012 0.000000217 -0.000000357 8 7 0.000000484 -0.000000144 0.000000185 9 7 0.000003524 -0.000000467 -0.000002071 10 6 -0.000000676 0.000000429 -0.000001020 11 6 -0.000000732 0.000000255 0.000000115 12 6 -0.000000315 -0.000000083 0.000000265 13 6 -0.000000613 0.000000126 0.000000132 14 6 -0.000000593 -0.000000058 0.000000841 15 6 -0.000000812 0.000000112 0.000000655 16 6 0.000000241 -0.000000156 0.000000709 17 6 0.000001294 -0.000000516 0.000001082 18 6 0.000001344 -0.000000342 0.000000437 19 6 0.000003330 -0.000000542 -0.000001512 20 6 0.000001778 -0.000000390 -0.000000057 21 6 0.000002433 -0.000000559 0.000000029 22 6 0.000002852 -0.000000559 -0.000000465 23 6 0.000002625 -0.000000374 -0.000001191 24 6 0.000002016 -0.000000244 -0.000001320 25 6 0.000001601 -0.000000270 -0.000000753 26 6 -0.000001381 0.000000243 0.000000182 27 6 -0.000001723 0.000000445 -0.000000354 28 6 -0.000002436 0.000000590 -0.000000349 29 6 -0.000002748 0.000000597 0.000000177 30 6 -0.000002365 0.000000400 0.000000757 31 6 -0.000001681 0.000000279 0.000000712 32 1 -0.000000572 0.000000328 -0.000001421 33 1 -0.000001150 0.000000145 0.000000562 34 1 -0.000000013 0.000000032 -0.000000380 35 1 -0.000000650 -0.000000063 0.000001221 36 1 0.000001800 -0.000000634 0.000001376 37 1 0.000002559 -0.000000662 0.000000529 38 1 0.000003401 -0.000000719 -0.000000337 39 1 0.000001899 -0.000000146 -0.000001759 40 1 0.000001044 -0.000000095 -0.000000863 41 1 -0.000001493 0.000000482 -0.000000815 42 1 -0.000003250 0.000000704 0.000000189 43 1 -0.000002614 0.000000405 0.000001193 44 1 -0.000000293 -0.000000051 0.000000853 45 1 0.000000286 -0.000000081 0.000000291 46 1 -0.000000701 0.000000142 0.000000128 47 1 -0.000000722 0.000000009 0.000000995 48 1 -0.000001373 0.000000213 0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003524 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000029 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 145 Trust test= 0.00D+00 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00219 0.00312 0.00578 0.00612 Eigenvalues --- 0.00710 0.00805 0.00957 0.01306 0.01489 Eigenvalues --- 0.01763 0.01859 0.01874 0.01948 0.01996 Eigenvalues --- 0.02050 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02195 0.02206 0.02207 0.02217 0.02229 Eigenvalues --- 0.02241 0.02251 0.02271 0.02336 0.02429 Eigenvalues --- 0.02644 0.02952 0.03807 0.04373 0.04579 Eigenvalues --- 0.04978 0.05245 0.05290 0.05412 0.05597 Eigenvalues --- 0.05651 0.05833 0.06495 0.06872 0.07040 Eigenvalues --- 0.07798 0.08174 0.08616 0.09133 0.12361 Eigenvalues --- 0.12815 0.14777 0.15133 0.15400 0.15680 Eigenvalues --- 0.15862 0.15921 0.15980 0.15997 0.16013 Eigenvalues --- 0.16027 0.16054 0.16304 0.16402 0.17899 Eigenvalues --- 0.19093 0.19286 0.20300 0.20586 0.21479 Eigenvalues --- 0.21855 0.22176 0.22730 0.23057 0.23249 Eigenvalues --- 0.23557 0.23965 0.24647 0.24941 0.24988 Eigenvalues --- 0.25132 0.25309 0.26046 0.26543 0.26973 Eigenvalues --- 0.28488 0.28670 0.30202 0.30409 0.31328 Eigenvalues --- 0.32448 0.33534 0.33890 0.34410 0.34487 Eigenvalues --- 0.34585 0.34693 0.34795 0.35071 0.35334 Eigenvalues --- 0.35398 0.35458 0.35523 0.35524 0.35545 Eigenvalues --- 0.35961 0.35996 0.36126 0.36662 0.37023 Eigenvalues --- 0.37955 0.39245 0.39979 0.41622 0.42184 Eigenvalues --- 0.42588 0.43320 0.44234 0.45360 0.45639 Eigenvalues --- 0.45943 0.46662 0.47084 0.47211 0.48229 Eigenvalues --- 0.48875 0.49460 0.49595 0.49871 0.50469 Eigenvalues --- 0.51665 0.51924 0.53095 0.54555 0.57224 Eigenvalues --- 0.61989 0.62932 1.27439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-8.42539059D-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= 1.66892080D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000423 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 -0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 -0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-9.458812D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119136 6.732516 2 9 0 -1.803772 10.940496 2.996055 3 9 0 2.389826 9.349992 -0.061228 4 8 0 1.184742 8.320880 4.460771 5 7 0 1.092983 11.284482 4.951490 6 7 0 2.380362 11.051873 5.318093 7 7 0 2.220250 12.969414 4.100027 8 7 0 -0.463668 7.306939 6.529713 9 7 0 3.539811 3.964056 12.103404 10 6 0 3.003851 12.093690 4.783391 11 6 0 1.024065 12.419380 4.223708 12 6 0 0.045831 10.324105 5.215891 13 6 0 0.056653 9.131726 4.223249 14 6 0 -1.257235 8.303653 4.407636 15 6 0 -1.270196 7.079252 3.493593 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157585 7.392678 8.099639 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790180 4.486671 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238647 6.219872 10.101287 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875802 5.122808 10.486942 24 6 0 2.198798 5.276646 9.130310 25 6 0 1.304632 5.896009 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988596 28 6 0 1.342938 9.736414 0.693249 29 6 0 0.407535 10.602377 0.147271 30 6 0 -0.664470 10.996176 0.941097 31 6 0 -0.760944 10.509902 2.234352 32 1 0 4.070348 12.227335 4.902232 33 1 0 0.090704 12.798654 3.829359 34 1 0 1.032282 7.882793 5.316701 35 1 0 -2.099169 8.953715 4.149172 36 1 0 -2.714833 7.264416 9.016369 37 1 0 -1.179102 6.595642 10.492199 38 1 0 0.396905 5.487937 12.016531 39 1 0 3.148575 4.907461 8.758166 40 1 0 1.552449 6.009482 7.223282 41 1 0 1.997058 8.581104 2.381971 42 1 0 0.521069 10.960456 -0.869284 43 1 0 -1.421842 11.678356 0.572187 44 1 0 -0.907440 10.855144 5.170802 45 1 0 0.181783 9.945577 6.231837 46 1 0 -0.407544 6.442085 3.701684 47 1 0 -2.179268 6.492772 3.644794 48 1 0 -1.228695 7.381412 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669830 4.235446 4.791636 0.000000 5 N 5.390531 3.511872 5.527332 3.005355 0.000000 6 N 6.195254 4.786569 5.642125 3.102068 1.358620 7 N 7.521481 4.639829 5.517700 4.776116 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655766 13.353241 9.107036 10.522617 10 C 7.371357 5.257153 5.601360 4.200873 2.081944 11 C 6.333111 3.419195 5.444917 4.108494 1.349967 12 C 3.972753 2.954428 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767843 3.929562 5.584691 2.916127 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316164 17 C 1.712778 6.225654 9.545144 5.027332 5.968515 18 C 2.547732 6.283743 8.836650 4.141417 5.495394 19 C 8.185857 11.530424 12.433129 8.066908 9.504881 20 C 3.980545 7.573194 9.575707 4.831142 6.284404 21 C 4.689027 8.672845 10.953686 6.185118 7.344652 22 C 6.064040 9.901531 11.777622 7.072150 8.287485 23 C 6.766773 10.173404 11.375289 6.857110 8.319871 24 C 6.303005 9.258988 10.055497 5.665710 7.401315 25 C 4.991267 7.934450 9.086666 4.519700 6.333488 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626859 2.350610 2.642181 3.596462 28 C 7.550394 4.080994 1.347045 4.027777 4.537798 29 C 7.772226 3.622122 2.354021 4.941210 4.900574 30 C 6.839014 2.350311 3.611551 4.792171 4.388054 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287191 6.308308 5.978226 4.876679 3.123476 33 H 6.261985 2.781400 5.684707 4.652532 2.134586 34 H 4.176944 4.772646 5.737397 0.973540 3.421776 35 H 2.827727 2.316083 6.167299 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089029 6.869034 37 H 4.402769 8.686780 11.475998 6.703904 7.605725 38 H 6.756448 10.767654 12.835866 8.107759 9.165110 39 H 7.133432 9.701813 9.904216 5.828865 7.706013 40 H 4.942602 7.310853 8.057561 3.620668 5.761751 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803280 4.510668 2.595920 5.984756 5.857772 43 H 7.264571 2.562312 4.511242 5.760903 5.065350 44 H 3.722410 2.353767 6.364871 3.362122 2.057698 45 H 3.608894 3.924612 6.695733 2.604274 2.064520 46 H 4.261737 4.762674 5.517310 2.577103 5.221341 47 H 3.561548 4.510445 6.540254 3.914635 5.947737 48 H 4.657979 3.647272 4.821306 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880381 12.119891 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952662 0.000000 11 C 2.215242 1.322381 5.802419 11.828403 2.082995 12 C 2.447473 3.601515 3.330016 10.004797 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695357 6.873499 3.149659 10.342603 6.713840 16 C 4.969039 6.487230 1.306935 8.894886 6.191883 17 C 6.459076 8.140167 2.311142 7.761824 7.729000 18 C 5.744221 7.660535 1.378913 6.863048 7.061680 19 C 8.941312 11.189116 6.481600 1.169066 10.067375 20 C 6.237571 8.344115 2.458080 5.399326 7.546450 21 C 7.286040 9.360428 3.740119 4.834658 8.561282 22 C 8.038985 10.194135 4.881402 3.513952 9.270704 23 C 7.881966 10.123268 5.089519 2.593180 9.077234 24 C 6.922371 9.191458 4.239566 3.515749 8.125018 25 C 6.039188 8.263497 2.856004 4.837379 7.312741 26 C 3.643247 4.128040 4.446671 11.409489 4.248031 27 C 3.952120 4.385783 5.226629 11.642115 4.357479 28 C 4.918929 4.777877 6.574989 12.974513 5.004462 29 C 5.552611 4.951069 7.235638 14.029525 5.518920 30 C 5.332185 4.711063 6.699509 13.846436 5.424420 31 C 4.435199 4.291557 5.366327 12.599317 4.814527 32 H 2.100168 2.148738 6.885949 10.973611 1.081388 33 H 3.241929 2.153459 6.144768 12.585956 3.145405 34 H 3.443892 5.363327 2.010191 8.228216 4.680081 35 H 5.082799 5.897935 3.324712 10.952835 6.025155 36 H 7.347318 9.004025 3.354551 7.716394 8.599031 37 H 7.700595 9.645747 4.088898 5.638207 8.961926 38 H 8.930876 11.043917 5.844187 3.493941 10.136590 39 H 7.083647 9.357090 4.875633 3.497670 8.213506 40 H 5.453521 7.657763 2.495829 5.652341 6.713957 41 H 3.856479 4.717923 4.988228 10.872142 4.372495 42 H 6.461343 5.622916 8.310418 15.045034 6.277034 43 H 6.113334 5.232334 7.451140 14.734225 6.123193 44 H 3.296974 3.924174 3.825354 10.739000 4.120956 45 H 2.625371 4.224163 2.732717 9.029410 3.830986 46 H 5.624530 7.047695 2.957848 9.607868 6.689420 47 H 6.661498 7.842824 3.453826 10.519047 7.715660 48 H 5.895608 6.772262 4.157422 11.301405 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563971 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790985 3.907863 4.701208 18 C 6.752525 4.300293 4.268138 3.664742 4.344841 19 C 10.824857 8.918109 8.954649 8.915428 9.236511 20 C 7.604729 5.292655 5.291704 4.925258 5.461591 21 C 8.635640 6.386920 6.566386 6.147953 6.742718 22 C 9.596794 7.465775 7.634573 7.344875 7.855236 23 C 9.653679 7.627992 7.656015 7.542656 7.914032 24 C 8.744908 6.740534 6.597702 6.588672 6.859729 25 C 7.683105 5.526184 5.331795 5.225053 5.556331 26 C 3.246002 2.521869 1.519405 2.531644 3.014471 27 C 3.883237 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741536 3.805401 4.755037 4.661643 29 C 4.505435 5.089123 4.347359 5.119208 5.140531 30 C 3.956285 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970108 5.605943 5.843114 4.944191 5.711595 37 H 8.835376 6.575814 6.874485 6.320231 7.015886 38 H 10.448269 8.352273 8.609773 8.280079 8.829041 39 H 9.027945 7.177379 6.926028 7.062039 7.208185 40 H 7.096720 4.991542 4.581049 4.591885 4.798157 41 H 4.367044 3.856999 2.731054 3.843269 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107951 43 H 4.457037 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170815 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170568 1.092352 48 H 5.798581 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735016 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424115 2.806148 24 C 5.537403 4.951561 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587200 10.638898 7.431945 28 C 6.124172 8.520644 7.937115 11.989097 8.813137 29 C 6.565298 8.951098 8.559979 13.004779 9.582455 30 C 5.851571 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507729 7.753432 32 H 7.057046 8.507906 7.740649 10.170740 8.059786 33 H 5.518748 7.246700 7.083314 11.545642 8.085256 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695620 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705002 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631603 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905263 7.166947 6.337469 9.912355 7.000303 42 H 7.629593 10.017275 9.638269 14.034360 10.657042 43 H 6.491891 8.693152 8.630864 13.643547 9.852467 44 H 3.087393 4.704213 4.657571 9.628750 5.810781 45 H 2.635486 3.934287 3.485102 7.940275 4.364389 46 H 2.767035 4.827865 4.182985 8.539180 5.062358 47 H 2.709160 4.544882 4.408955 9.405562 5.572302 48 H 3.437284 5.731459 5.399260 10.211816 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729250 27 C 8.786545 9.710290 9.469292 8.228962 7.124395 28 C 10.167529 11.096466 10.839083 9.581547 8.497250 29 C 10.895243 11.921837 11.793654 10.595614 9.433061 30 C 10.339414 11.460216 11.492284 10.391080 9.145836 31 C 8.975846 10.115790 10.201885 9.148841 7.875293 32 H 9.038098 9.613049 9.299426 8.348139 7.687468 33 H 9.095379 10.151499 10.316423 9.440591 8.298575 34 H 5.222339 6.105611 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376253 9.187215 8.812778 7.516663 6.511049 42 H 11.975129 12.993441 12.840455 11.623784 10.480672 43 H 11.045304 12.216955 12.334992 11.284166 10.008605 44 H 6.800200 7.975523 8.298642 7.513060 6.253807 45 H 5.387975 6.442660 6.650918 5.853923 4.671858 46 H 6.405686 7.389111 7.279689 6.133616 4.911919 47 H 6.747354 7.898613 8.070650 7.123013 5.823594 48 H 7.807942 8.906283 8.912277 7.802883 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137271 5.033452 5.599909 6.218226 6.294826 33 H 3.331190 4.159326 4.558573 4.299044 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256384 8.307047 9.583872 9.977578 9.129077 37 H 8.385501 9.232232 10.594553 11.206644 10.528680 38 H 10.114414 10.744327 12.131003 12.924276 12.415009 39 H 8.172408 8.265988 9.571938 10.681427 10.616889 40 H 5.888070 6.165052 7.521652 8.513251 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662861 6.124075 5.460022 46 H 3.367960 3.681515 4.792439 5.532290 5.331660 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901838 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317582 5.221536 0.000000 35 H 2.806973 7.024716 4.436370 3.509413 0.000000 36 H 7.768308 9.359240 8.087267 5.301962 5.188678 37 H 9.148132 9.514223 9.191474 5.773453 6.829424 38 H 11.056752 10.465511 10.980442 7.143301 8.951946 39 H 9.446260 8.324569 9.793602 5.017467 8.071791 40 H 7.105983 7.098506 7.729700 2.723035 5.608295 41 H 3.368773 4.893388 4.849417 3.167186 4.476707 42 H 3.388084 6.892950 5.063737 6.928185 6.006459 43 H 2.136554 7.015327 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411618 3.244076 46 H 4.338789 7.413632 6.377344 2.599426 3.061066 47 H 4.487574 8.574618 6.704550 3.878335 2.513375 48 H 3.170201 7.589856 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933412 10.244652 7.448322 5.499928 42 H 11.038927 12.289242 14.000289 11.671775 9.542825 43 H 9.615555 11.148970 13.137812 11.564773 9.231446 44 H 5.563127 6.821615 8.796149 8.043344 5.808973 45 H 4.830385 5.587911 7.306128 6.369207 4.284219 46 H 5.851981 6.835933 8.407984 6.369384 4.053439 47 H 5.453081 6.920829 8.816594 7.552860 5.192770 48 H 6.739347 8.086655 9.892515 8.071560 5.697266 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469729 7.181296 6.132355 1.771868 0.000000 46 H 3.478383 6.493977 6.183938 4.677958 4.361586 47 H 4.837101 6.901371 6.074939 4.793385 4.918254 48 H 3.442177 5.181587 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849502517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 102. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2262 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 2737 2687. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000605 -0.000000419 0.000001518 2 9 -0.000001335 0.000000052 0.000001253 3 9 -0.000002741 0.000000745 -0.000000904 4 8 -0.000000473 0.000000153 -0.000000445 5 7 -0.000000491 0.000000144 -0.000000121 6 7 -0.000000241 0.000000174 -0.000000759 7 7 -0.000001084 0.000000219 -0.000000421 8 7 0.000000685 -0.000000157 0.000000211 9 7 0.000003600 -0.000000486 -0.000002045 10 6 -0.000000525 0.000000273 -0.000000863 11 6 -0.000000942 0.000000253 0.000000012 12 6 -0.000000244 0.000000042 0.000000422 13 6 -0.000000713 0.000000080 0.000000266 14 6 -0.000000420 0.000000036 0.000000734 15 6 -0.000000874 0.000000075 0.000000591 16 6 0.000000240 -0.000000186 0.000000816 17 6 0.000001371 -0.000000423 0.000001093 18 6 0.000001239 -0.000000398 0.000000425 19 6 0.000003036 -0.000000389 -0.000001724 20 6 0.000001766 -0.000000388 -0.000000158 21 6 0.000002400 -0.000000541 0.000000035 22 6 0.000002937 -0.000000606 -0.000000455 23 6 0.000002770 -0.000000485 -0.000001069 24 6 0.000002033 -0.000000270 -0.000001206 25 6 0.000001544 -0.000000205 -0.000000756 26 6 -0.000001390 0.000000340 0.000000223 27 6 -0.000001752 0.000000454 -0.000000365 28 6 -0.000002371 0.000000621 -0.000000372 29 6 -0.000002733 0.000000585 0.000000213 30 6 -0.000002389 0.000000428 0.000000764 31 6 -0.000001758 0.000000269 0.000000791 32 1 -0.000000561 0.000000350 -0.000001374 33 1 -0.000001060 0.000000142 0.000000636 34 1 -0.000000019 0.000000106 -0.000000433 35 1 -0.000000659 -0.000000043 0.000001230 36 1 0.000001818 -0.000000624 0.000001341 37 1 0.000002599 -0.000000670 0.000000516 38 1 0.000003412 -0.000000707 -0.000000386 39 1 0.000001848 -0.000000138 -0.000001759 40 1 0.000001048 -0.000000100 -0.000000868 41 1 -0.000001488 0.000000442 -0.000000777 42 1 -0.000003252 0.000000710 0.000000166 43 1 -0.000002600 0.000000391 0.000001197 44 1 -0.000000326 -0.000000075 0.000000861 45 1 0.000000248 -0.000000109 0.000000178 46 1 -0.000000687 0.000000128 0.000000127 47 1 -0.000000707 0.000000006 0.000000988 48 1 -0.000001369 0.000000201 0.000000649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003600 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000024 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 146 Trust test= 0.00D+00 RLast= 1.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00219 0.00314 0.00578 0.00611 Eigenvalues --- 0.00709 0.00804 0.00953 0.01294 0.01490 Eigenvalues --- 0.01762 0.01859 0.01874 0.01948 0.01995 Eigenvalues --- 0.02050 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02195 0.02206 0.02207 0.02217 0.02229 Eigenvalues --- 0.02241 0.02252 0.02271 0.02333 0.02428 Eigenvalues --- 0.02639 0.02952 0.03810 0.04377 0.04582 Eigenvalues --- 0.04979 0.05244 0.05291 0.05413 0.05597 Eigenvalues --- 0.05651 0.05834 0.06498 0.06869 0.07060 Eigenvalues --- 0.07794 0.08184 0.08612 0.09131 0.12358 Eigenvalues --- 0.12820 0.14777 0.15128 0.15400 0.15682 Eigenvalues --- 0.15860 0.15920 0.15980 0.15998 0.16013 Eigenvalues --- 0.16027 0.16054 0.16303 0.16401 0.17902 Eigenvalues --- 0.19143 0.19282 0.20314 0.20582 0.21478 Eigenvalues --- 0.21848 0.22175 0.22728 0.23055 0.23250 Eigenvalues --- 0.23557 0.23966 0.24687 0.24952 0.24989 Eigenvalues --- 0.25129 0.25305 0.26045 0.26542 0.26992 Eigenvalues --- 0.28509 0.28679 0.30214 0.30407 0.31355 Eigenvalues --- 0.32433 0.33528 0.33902 0.34412 0.34487 Eigenvalues --- 0.34584 0.34695 0.34794 0.35078 0.35333 Eigenvalues --- 0.35398 0.35457 0.35523 0.35525 0.35545 Eigenvalues --- 0.35964 0.36000 0.36142 0.36658 0.37028 Eigenvalues --- 0.37969 0.39242 0.40038 0.41632 0.42171 Eigenvalues --- 0.42564 0.43319 0.44239 0.45356 0.45633 Eigenvalues --- 0.45955 0.46661 0.47085 0.47210 0.48234 Eigenvalues --- 0.48914 0.49430 0.49589 0.49893 0.50461 Eigenvalues --- 0.51662 0.51930 0.53096 0.54552 0.57279 Eigenvalues --- 0.61980 0.62923 1.27439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-6.99929431D-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= 1.66826907D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000454 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 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0.00000 -3.12288 D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.734626D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732518 2 9 0 -1.803776 10.940491 2.996050 3 9 0 2.389831 9.349993 -0.061223 4 8 0 1.184742 8.320884 4.460774 5 7 0 1.092980 11.284485 4.951488 6 7 0 2.380358 11.051877 5.318094 7 7 0 2.220248 12.969415 4.100023 8 7 0 -0.463667 7.306941 6.529714 9 7 0 3.539810 3.964045 12.103398 10 6 0 3.003848 12.093693 4.783391 11 6 0 1.024063 12.419382 4.223702 12 6 0 0.045828 10.324109 5.215890 13 6 0 0.056652 9.131727 4.223251 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270194 7.079251 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392682 8.099642 18 6 0 -0.862688 7.023908 7.818930 19 6 0 2.790179 4.486663 11.374263 20 6 0 0.071713 6.376194 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645796 5.601359 10.966849 23 6 0 1.875802 5.122803 10.486940 24 6 0 2.198796 5.276639 9.130308 25 6 0 1.304630 5.896005 8.273029 26 6 0 0.169395 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988599 28 6 0 1.342942 9.736414 0.693252 29 6 0 0.407538 10.602375 0.147272 30 6 0 -0.664470 10.996172 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070345 12.227339 4.902234 33 1 0 0.090703 12.798654 3.829352 34 1 0 1.032282 7.882798 5.316705 35 1 0 -2.099170 8.953714 4.149173 36 1 0 -2.714831 7.264420 9.016372 37 1 0 -1.179097 6.595649 10.492202 38 1 0 0.396909 5.487939 12.016531 39 1 0 3.148570 4.907450 8.758162 40 1 0 1.552447 6.009478 7.223281 41 1 0 1.997060 8.581107 2.381977 42 1 0 0.521073 10.960453 -0.869283 43 1 0 -1.421842 11.678350 0.572183 44 1 0 -0.907444 10.855147 5.170799 45 1 0 0.181778 9.945582 6.231837 46 1 0 -0.407541 6.442086 3.701687 47 1 0 -2.179266 6.492770 3.644796 48 1 0 -1.228694 7.381411 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390530 3.511875 5.527328 3.005354 0.000000 6 N 6.195251 4.786572 5.642122 3.102067 1.358620 7 N 7.521481 4.639834 5.517693 4.776113 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353235 9.107035 10.522625 10 C 7.371356 5.257158 5.601356 4.200871 2.081944 11 C 6.333112 3.419200 5.444911 4.108492 1.349967 12 C 3.972752 2.954429 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883449 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193254 7.170871 2.972287 4.316165 17 C 1.712778 6.225655 9.545143 5.027331 5.968514 18 C 2.547732 6.283744 8.836648 4.141415 5.495395 19 C 8.185857 11.530428 12.433125 8.066908 9.504888 20 C 3.980545 7.573196 9.575704 4.831141 6.284407 21 C 4.689027 8.672847 10.953682 6.185116 7.344654 22 C 6.064040 9.901534 11.777618 7.072149 8.287488 23 C 6.766773 10.173407 11.375285 6.857110 8.319877 24 C 6.303004 9.258991 10.055493 5.665710 7.401323 25 C 4.991266 7.934452 9.086663 4.519701 6.333494 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642180 3.596458 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772227 3.622122 2.354022 4.941209 4.900572 30 C 6.839015 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287189 6.308313 5.978222 4.876677 3.123476 33 H 6.261987 2.781405 5.684701 4.652531 2.134586 34 H 4.176942 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316081 6.167301 3.358816 4.033116 36 H 2.444855 7.112510 10.621201 6.089027 6.869033 37 H 4.402770 8.686782 11.475994 6.703901 7.605723 38 H 6.756449 10.767656 12.835862 8.107757 9.165113 39 H 7.133431 9.701816 9.904212 5.828867 7.706023 40 H 4.942601 7.310855 8.057559 3.620669 5.761758 41 H 6.559473 4.515543 2.591270 2.246992 3.837708 42 H 8.803281 4.510668 2.595920 5.984756 5.857769 43 H 7.264572 2.562312 4.511242 5.760903 5.065351 44 H 3.722410 2.353769 6.364869 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762672 5.517310 2.577103 5.221341 47 H 3.561550 4.510441 6.540256 3.914635 5.947736 48 H 4.657980 3.647268 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856032 6.720894 0.000000 9 N 9.880387 12.119899 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952668 0.000000 11 C 2.215242 1.322381 5.802420 11.828411 2.082996 12 C 2.447473 3.601515 3.330018 10.004803 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342599 6.713839 16 C 4.969037 6.487230 1.306935 8.894885 6.191882 17 C 6.459073 8.140166 2.311142 7.761823 7.728997 18 C 5.744219 7.660536 1.378913 6.863047 7.061679 19 C 8.941318 11.189123 6.481599 1.169066 10.067381 20 C 6.237572 8.344117 2.458080 5.399325 7.546450 21 C 7.286039 9.360429 3.740119 4.834659 8.561281 22 C 8.038986 10.194138 4.881402 3.513952 9.270705 23 C 7.881971 10.123274 5.089519 2.593180 9.077239 24 C 6.922378 9.191465 4.239566 3.515748 8.125024 25 C 6.039193 8.263502 2.856004 4.837378 7.312746 26 C 3.643246 4.128038 4.446671 11.409489 4.248030 27 C 3.952118 4.385778 5.226628 11.642112 4.357475 28 C 4.918926 4.777870 6.574988 12.974510 5.004459 29 C 5.552609 4.951064 7.235638 14.029522 5.518918 30 C 5.332185 4.711063 6.699509 13.846436 5.424421 31 C 4.435201 4.291558 5.366327 12.599318 4.814528 32 H 2.100168 2.148739 6.885947 10.973616 1.081388 33 H 3.241929 2.153459 6.144770 12.585964 3.145405 34 H 3.443889 5.363324 2.010190 8.228215 4.680078 35 H 5.082798 5.897936 3.324712 10.952835 6.025155 36 H 7.347315 9.004024 3.354551 7.716394 8.599028 37 H 7.700590 9.645745 4.088898 5.638207 8.961922 38 H 8.930876 11.043919 5.844187 3.493941 10.136589 39 H 7.083657 9.357100 4.875632 3.497669 8.213515 40 H 5.453528 7.657769 2.495828 5.652340 6.713964 41 H 3.856475 4.717917 4.988226 10.872137 4.372490 42 H 6.461342 5.622911 8.310417 15.045031 6.277032 43 H 6.113335 5.232335 7.451141 14.734226 6.123195 44 H 3.296974 3.924174 3.825357 10.739008 4.120956 45 H 2.625370 4.224163 2.732720 9.029418 3.830986 46 H 5.624529 7.047693 2.957848 9.607862 6.689419 47 H 6.661497 7.842823 3.453825 10.519041 7.715659 48 H 5.895607 6.772261 4.157421 11.301400 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396143 2.910351 2.515285 1.500156 2.483934 17 C 7.100246 4.665223 4.790984 3.907863 4.701209 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824865 8.918115 8.954650 8.915427 9.236507 20 C 7.604732 5.292658 5.291704 4.925257 5.461589 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596799 7.465779 7.634574 7.344875 7.855234 23 C 9.653686 7.627998 7.656016 7.542655 7.914028 24 C 8.744915 6.740540 6.597704 6.588671 6.859725 25 C 7.683111 5.526190 5.331796 5.225052 5.556327 26 C 3.245999 2.521869 1.519405 2.531644 3.014471 27 C 3.883232 3.605628 2.533141 3.606132 3.647279 28 C 4.445681 4.741534 3.805401 4.755037 4.661644 29 C 4.505430 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385210 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689766 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688179 4.728253 5.888662 34 H 4.666402 2.635005 1.925440 2.499082 3.044801 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605942 5.843113 4.944191 5.711596 37 H 8.835376 6.575813 6.874484 6.320231 7.015887 38 H 10.448273 8.352276 8.609773 8.280079 8.829040 39 H 9.027955 7.177387 6.926030 7.062038 7.208180 40 H 7.096727 4.991549 4.581051 4.591884 4.798153 41 H 4.367039 3.856997 2.731054 3.843269 3.763804 42 H 5.321652 6.136785 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873576 7.236565 6.587199 10.638896 7.431943 28 C 6.124172 8.520644 7.937114 11.989094 8.813136 29 C 6.565299 8.951098 8.559978 13.004777 9.582454 30 C 5.851572 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507730 7.753433 32 H 7.057044 8.507903 7.740647 10.170744 8.059785 33 H 5.518750 7.246703 7.083317 11.545651 8.085260 34 H 2.499447 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833329 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672602 3.409496 39 H 6.178501 5.896209 4.631602 2.673853 3.409480 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166945 6.337466 9.912351 7.000300 42 H 7.629593 10.017276 9.638269 14.034359 10.657041 43 H 6.491892 8.693153 8.630864 13.643548 9.852467 44 H 3.087394 4.704215 4.657574 9.628757 5.810785 45 H 2.635486 3.934286 3.485104 7.940283 4.364393 46 H 2.767035 4.827866 4.182985 8.539175 5.062356 47 H 2.709160 4.544883 4.408954 9.405557 5.572300 48 H 3.437284 5.731460 5.399260 10.211812 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469290 8.228960 7.124393 28 C 10.167527 11.096463 10.839081 9.581545 8.497248 29 C 10.895242 11.921836 11.793653 10.595612 9.433060 30 C 10.339414 11.460216 11.492285 10.391081 9.145836 31 C 8.975847 10.115791 10.201886 9.148842 7.875294 32 H 9.038095 9.613048 9.299429 8.348145 7.687471 33 H 9.095383 10.151505 10.316431 9.440599 8.298581 34 H 5.222337 6.105610 5.921185 4.764073 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376249 9.187211 8.812774 7.516660 6.511046 42 H 11.975128 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800204 7.975528 8.298649 7.513068 6.253814 45 H 5.387977 6.442664 6.650926 5.853932 4.671866 46 H 6.405685 7.389109 7.279685 6.133611 4.911914 47 H 6.747354 7.898611 8.070645 7.123008 5.823590 48 H 7.807942 8.906281 8.912274 7.802879 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137271 5.033449 5.599907 6.218225 6.294828 33 H 3.331187 4.159322 4.558567 4.299040 3.487299 34 H 3.189996 3.604749 4.990864 5.874474 5.631876 35 H 2.728791 3.991331 4.940055 5.001687 4.064698 36 H 7.256384 8.307046 9.583872 9.977578 9.129078 37 H 8.385499 9.232229 10.594551 11.206643 10.528680 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172409 8.265987 9.571936 10.681425 10.616890 40 H 5.888071 6.165051 7.521650 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134610 5.198932 4.239023 45 H 3.452433 4.428800 5.662859 6.124074 5.460021 46 H 3.367960 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697801 5.624837 5.984403 5.466739 48 H 2.673780 3.133153 3.901840 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780015 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317579 5.221535 0.000000 35 H 2.806974 7.024716 4.436372 3.509413 0.000000 36 H 7.768309 9.359236 8.087270 5.301960 5.188678 37 H 9.148132 9.514217 9.191477 5.773450 6.829424 38 H 11.056753 10.465508 10.980448 7.143299 8.951946 39 H 9.446262 8.324579 9.793611 5.017469 8.071790 40 H 7.105984 7.098512 7.729707 2.723037 5.608295 41 H 3.368773 4.893384 4.849412 3.167185 4.476708 42 H 3.388084 6.892949 5.063731 6.928185 6.006461 43 H 2.136554 7.015330 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563786 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244074 46 H 4.338787 7.413631 6.377343 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170199 7.589855 5.745139 3.689991 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448319 5.499925 42 H 11.038927 12.289241 14.000287 11.671773 9.542824 43 H 9.615556 11.148971 13.137814 11.564774 9.231447 44 H 5.563129 6.821617 8.796153 8.043352 5.808980 45 H 4.830384 5.587911 7.306131 6.369218 4.284228 46 H 5.851982 6.835933 8.407983 6.369378 4.053434 47 H 5.453082 6.920830 8.816593 7.552853 5.192764 48 H 6.739348 8.086655 9.892514 8.071554 5.697262 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207603 4.699951 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837103 6.901372 6.074938 4.793386 4.918254 48 H 3.442180 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850551313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3086 1481. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2845 1496. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 Conv=0.67D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000680 -0.000000354 0.000001507 2 9 -0.000001410 0.000000152 0.000001339 3 9 -0.000002726 0.000000781 -0.000000907 4 8 -0.000000452 0.000000194 -0.000000425 5 7 -0.000000477 0.000000053 0.000000009 6 7 -0.000000191 0.000000179 -0.000000657 7 7 -0.000000888 0.000000313 -0.000000394 8 7 0.000000547 -0.000000189 0.000000249 9 7 0.000003522 -0.000000465 -0.000002071 10 6 -0.000000737 0.000000317 -0.000000962 11 6 -0.000000823 0.000000203 0.000000132 12 6 -0.000000294 -0.000000072 0.000000250 13 6 -0.000000588 0.000000146 0.000000146 14 6 -0.000000564 -0.000000049 0.000000773 15 6 -0.000000801 0.000000110 0.000000652 16 6 0.000000252 -0.000000184 0.000000772 17 6 0.000001299 -0.000000522 0.000001088 18 6 0.000001263 -0.000000273 0.000000316 19 6 0.000002983 -0.000000298 -0.000001862 20 6 0.000001704 -0.000000358 -0.000000040 21 6 0.000002482 -0.000000629 0.000000236 22 6 0.000003182 -0.000000683 -0.000000618 23 6 0.000002699 -0.000000440 -0.000001044 24 6 0.000001978 -0.000000317 -0.000000918 25 6 0.000001763 -0.000000338 -0.000000793 26 6 -0.000001375 0.000000222 0.000000183 27 6 -0.000001699 0.000000440 -0.000000368 28 6 -0.000002434 0.000000574 -0.000000329 29 6 -0.000002739 0.000000597 0.000000168 30 6 -0.000002364 0.000000407 0.000000735 31 6 -0.000001699 0.000000285 0.000000723 32 1 -0.000000566 0.000000338 -0.000001428 33 1 -0.000001210 0.000000177 0.000000532 34 1 -0.000000026 0.000000034 -0.000000383 35 1 -0.000000676 -0.000000040 0.000001212 36 1 0.000001811 -0.000000629 0.000001356 37 1 0.000002542 -0.000000648 0.000000504 38 1 0.000003381 -0.000000689 -0.000000429 39 1 0.000001839 -0.000000110 -0.000001786 40 1 0.000001030 -0.000000080 -0.000000906 41 1 -0.000001502 0.000000489 -0.000000820 42 1 -0.000003251 0.000000705 0.000000187 43 1 -0.000002620 0.000000409 0.000001194 44 1 -0.000000318 -0.000000046 0.000000847 45 1 0.000000283 -0.000000078 0.000000285 46 1 -0.000000695 0.000000143 0.000000134 47 1 -0.000000738 0.000000002 0.000001000 48 1 -0.000001376 0.000000220 0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003522 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000045 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 49 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 147 Trust test= 0.00D+00 RLast= 1.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00219 0.00312 0.00578 0.00613 Eigenvalues --- 0.00710 0.00804 0.00957 0.01304 0.01489 Eigenvalues --- 0.01762 0.01859 0.01874 0.01948 0.01996 Eigenvalues --- 0.02050 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02195 0.02206 0.02207 0.02217 0.02229 Eigenvalues --- 0.02240 0.02251 0.02271 0.02336 0.02429 Eigenvalues --- 0.02645 0.02955 0.03807 0.04374 0.04581 Eigenvalues --- 0.04978 0.05245 0.05289 0.05412 0.05597 Eigenvalues --- 0.05650 0.05834 0.06497 0.06871 0.07039 Eigenvalues --- 0.07798 0.08174 0.08617 0.09133 0.12361 Eigenvalues --- 0.12807 0.14778 0.15128 0.15400 0.15675 Eigenvalues --- 0.15857 0.15919 0.15978 0.15998 0.16013 Eigenvalues --- 0.16026 0.16055 0.16303 0.16402 0.17883 Eigenvalues --- 0.19092 0.19286 0.20296 0.20579 0.21477 Eigenvalues --- 0.21848 0.22170 0.22736 0.23051 0.23246 Eigenvalues --- 0.23556 0.23966 0.24655 0.24942 0.24987 Eigenvalues --- 0.25124 0.25306 0.26047 0.26543 0.26989 Eigenvalues --- 0.28484 0.28635 0.30197 0.30409 0.31330 Eigenvalues --- 0.32436 0.33530 0.33889 0.34408 0.34486 Eigenvalues --- 0.34586 0.34708 0.34788 0.35075 0.35334 Eigenvalues --- 0.35401 0.35448 0.35521 0.35526 0.35546 Eigenvalues --- 0.35964 0.35997 0.36130 0.36660 0.37026 Eigenvalues --- 0.37980 0.39192 0.39958 0.41760 0.42187 Eigenvalues --- 0.42510 0.43319 0.44247 0.45335 0.45609 Eigenvalues --- 0.46032 0.46662 0.47077 0.47212 0.48242 Eigenvalues --- 0.48916 0.49368 0.49578 0.49979 0.50476 Eigenvalues --- 0.51646 0.51924 0.53100 0.54552 0.57267 Eigenvalues --- 0.61957 0.62919 1.27441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.58617293D-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= 1.66854487D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000472 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76613 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 -0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 -0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 -0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 -0.00000 0.00000 -0.00000 -0.00000 1.98707 A40 2.13953 -0.00000 0.00000 -0.00000 -0.00000 2.13953 A41 2.15658 0.00000 0.00000 0.00000 0.00000 2.15658 A42 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A43 2.10245 0.00000 0.00000 -0.00000 -0.00000 2.10245 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20323 -0.00000 0.00000 -0.00000 -0.00000 2.20323 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 0.00000 0.00000 0.00000 0.00000 2.09263 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 -0.00000 0.00000 -0.00000 -0.00000 2.09630 A58 2.09860 -0.00000 0.00000 0.00000 0.00000 2.09860 A59 2.08829 0.00000 0.00000 0.00000 0.00000 2.08829 A60 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 -0.00000 0.00000 -0.00000 -0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A68 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A78 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A79 2.12053 0.00000 0.00000 0.00000 0.00000 2.12053 A80 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A81 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A82 2.05418 -0.00000 0.00000 -0.00000 -0.00000 2.05418 A83 2.15122 0.00000 0.00000 0.00000 0.00000 2.15122 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14227 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12077 -0.00000 0.00000 -0.00000 -0.00000 -3.12078 D5 1.21597 -0.00000 0.00000 0.00000 0.00000 1.21597 D6 -0.88240 0.00000 0.00000 0.00000 0.00000 -0.88239 D7 -2.97685 0.00000 0.00000 0.00000 0.00000 -2.97685 D8 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D9 3.04117 -0.00000 0.00000 -0.00000 -0.00000 3.04117 D10 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D11 -3.13763 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0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 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 0.000005 0.000004 NO Predicted change in Energy=-1.399933D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119136 6.732516 2 9 0 -1.803772 10.940496 2.996054 3 9 0 2.389826 9.349992 -0.061228 4 8 0 1.184742 8.320880 4.460772 5 7 0 1.092983 11.284482 4.951491 6 7 0 2.380362 11.051873 5.318093 7 7 0 2.220250 12.969414 4.100027 8 7 0 -0.463668 7.306939 6.529713 9 7 0 3.539811 3.964057 12.103403 10 6 0 3.003851 12.093690 4.783391 11 6 0 1.024066 12.419380 4.223708 12 6 0 0.045831 10.324105 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303654 4.407636 15 6 0 -1.270196 7.079252 3.493593 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157585 7.392678 8.099639 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790180 4.486672 11.374266 20 6 0 0.071712 6.376192 8.740875 21 6 0 -0.238646 6.219871 10.101287 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875802 5.122808 10.486942 24 6 0 2.198799 5.276646 9.130311 25 6 0 1.304632 5.896009 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988596 28 6 0 1.342938 9.736414 0.693249 29 6 0 0.407535 10.602376 0.147271 30 6 0 -0.664470 10.996176 0.941097 31 6 0 -0.760944 10.509902 2.234352 32 1 0 4.070348 12.227334 4.902232 33 1 0 0.090704 12.798654 3.829359 34 1 0 1.032281 7.882793 5.316701 35 1 0 -2.099169 8.953715 4.149172 36 1 0 -2.714833 7.264416 9.016369 37 1 0 -1.179103 6.595641 10.492199 38 1 0 0.396905 5.487936 12.016530 39 1 0 3.148575 4.907462 8.758166 40 1 0 1.552450 6.009483 7.223282 41 1 0 1.997057 8.581104 2.381972 42 1 0 0.521069 10.960455 -0.869284 43 1 0 -1.421842 11.678356 0.572187 44 1 0 -0.907440 10.855145 5.170801 45 1 0 0.181782 9.945577 6.231837 46 1 0 -0.407544 6.442085 3.701684 47 1 0 -2.179268 6.492772 3.644794 48 1 0 -1.228696 7.381412 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669830 4.235446 4.791636 0.000000 5 N 5.390532 3.511872 5.527332 3.005355 0.000000 6 N 6.195254 4.786569 5.642126 3.102068 1.358620 7 N 7.521482 4.639830 5.517700 4.776115 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553547 9 N 9.351853 12.655765 13.353240 9.107035 10.522616 10 C 7.371358 5.257154 5.601361 4.200873 2.081944 11 C 6.333112 3.419195 5.444917 4.108494 1.349967 12 C 3.972754 2.954428 5.855868 2.424920 1.445254 13 C 4.000770 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767843 3.929562 5.584691 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972288 4.316165 17 C 1.712778 6.225655 9.545144 5.027332 5.968515 18 C 2.547732 6.283743 8.836650 4.141417 5.495395 19 C 8.185856 11.530424 12.433128 8.066907 9.504880 20 C 3.980545 7.573194 9.575706 4.831142 6.284404 21 C 4.689027 8.672845 10.953686 6.185118 7.344653 22 C 6.064040 9.901532 11.777622 7.072150 8.287485 23 C 6.766773 10.173404 11.375288 6.857110 8.319871 24 C 6.303005 9.258989 10.055497 5.665710 7.401314 25 C 4.991267 7.934450 9.086666 4.519700 6.333487 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626859 2.350610 2.642181 3.596462 28 C 7.550394 4.080994 1.347045 4.027777 4.537798 29 C 7.772226 3.622122 2.354021 4.941210 4.900574 30 C 6.839014 2.350311 3.611551 4.792171 4.388054 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287192 6.308308 5.978226 4.876679 3.123476 33 H 6.261985 2.781400 5.684707 4.652532 2.134586 34 H 4.176944 4.772646 5.737397 0.973540 3.421776 35 H 2.827727 2.316083 6.167299 3.358816 4.033116 36 H 2.444855 7.112510 10.621202 6.089029 6.869035 37 H 4.402769 8.686781 11.475998 6.703904 7.605725 38 H 6.756448 10.767654 12.835865 8.107758 9.165110 39 H 7.133432 9.701813 9.904215 5.828865 7.706012 40 H 4.942602 7.310853 8.057561 3.620667 5.761750 41 H 6.559474 4.515544 2.591270 2.246994 3.837712 42 H 8.803280 4.510668 2.595920 5.984756 5.857772 43 H 7.264572 2.562312 4.511242 5.760903 5.065351 44 H 3.722411 2.353767 6.364870 3.362122 2.057698 45 H 3.608894 3.924612 6.695734 2.604274 2.064520 46 H 4.261737 4.762674 5.517309 2.577103 5.221341 47 H 3.561548 4.510445 6.540254 3.914635 5.947737 48 H 4.657979 3.647272 4.821306 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720893 0.000000 9 N 9.880379 12.119890 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952660 0.000000 11 C 2.215242 1.322381 5.802419 11.828401 2.082995 12 C 2.447473 3.601515 3.330016 10.004796 3.473956 13 C 3.207065 4.407288 2.986696 10.046592 4.215799 14 C 4.649059 5.827250 2.475156 10.053287 5.715104 15 C 5.695357 6.873499 3.149659 10.342603 6.713840 16 C 4.969039 6.487230 1.306935 8.894886 6.191882 17 C 6.459077 8.140167 2.311142 7.761823 7.729000 18 C 5.744221 7.660535 1.378913 6.863047 7.061680 19 C 8.941311 11.189114 6.481599 1.169066 10.067373 20 C 6.237571 8.344115 2.458080 5.399325 7.546449 21 C 7.286040 9.360428 3.740119 4.834657 8.561282 22 C 8.038984 10.194135 4.881402 3.513951 9.270703 23 C 7.881965 10.123267 5.089519 2.593179 9.077233 24 C 6.922370 9.191457 4.239567 3.515748 8.125017 25 C 6.039187 8.263496 2.856005 4.837378 7.312740 26 C 3.643247 4.128040 4.446671 11.409488 4.248031 27 C 3.952120 4.385783 5.226629 11.642114 4.357479 28 C 4.918929 4.777877 6.574989 12.974512 5.004462 29 C 5.552611 4.951069 7.235638 14.029524 5.518920 30 C 5.332185 4.711064 6.699509 13.846435 5.424421 31 C 4.435200 4.291557 5.366327 12.599316 4.814527 32 H 2.100168 2.148738 6.885948 10.973609 1.081388 33 H 3.241929 2.153459 6.144768 12.585955 3.145405 34 H 3.443891 5.363327 2.010191 8.228215 4.680081 35 H 5.082799 5.897935 3.324712 10.952835 6.025155 36 H 7.347318 9.004025 3.354551 7.716393 8.599031 37 H 7.700595 9.645747 4.088899 5.638206 8.961927 38 H 8.930876 11.043917 5.844187 3.493940 10.136589 39 H 7.083646 9.357089 4.875633 3.497669 8.213504 40 H 5.453520 7.657762 2.495829 5.652341 6.713956 41 H 3.856479 4.717923 4.988228 10.872141 4.372495 42 H 6.461344 5.622916 8.310417 15.045033 6.277035 43 H 6.113334 5.232334 7.451141 14.734224 6.123193 44 H 3.296974 3.924174 3.825354 10.738999 4.120956 45 H 2.625371 4.224163 2.732718 9.029409 3.830986 46 H 5.624530 7.047694 2.957849 9.607868 6.689420 47 H 6.661498 7.842824 3.453826 10.519047 7.715660 48 H 5.895608 6.772262 4.157422 11.301405 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563971 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910350 2.515285 1.500156 2.483934 17 C 7.100246 4.665224 4.790985 3.907863 4.701208 18 C 6.752525 4.300294 4.268138 3.664742 4.344841 19 C 10.824856 8.918108 8.954648 8.915427 9.236510 20 C 7.604729 5.292655 5.291704 4.925258 5.461591 21 C 8.635641 6.386921 6.566386 6.147953 6.742718 22 C 9.596794 7.465776 7.634573 7.344875 7.855236 23 C 9.653679 7.627992 7.656015 7.542656 7.914032 24 C 8.744907 6.740534 6.597702 6.588672 6.859730 25 C 7.683105 5.526184 5.331795 5.225053 5.556331 26 C 3.246002 2.521869 1.519405 2.531644 3.014471 27 C 3.883237 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741536 3.805401 4.755037 4.661642 29 C 4.505435 5.089123 4.347359 5.119208 5.140531 30 C 3.956286 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605943 5.843114 4.944191 5.711595 37 H 8.835377 6.575814 6.874485 6.320231 7.015886 38 H 10.448269 8.352273 8.609773 8.280079 8.829041 39 H 9.027944 7.177378 6.926027 7.062039 7.208185 40 H 7.096719 4.991541 4.581048 4.591885 4.798158 41 H 4.367044 3.856999 2.731054 3.843269 3.763802 42 H 5.321657 6.136786 5.430822 6.169833 6.107951 43 H 4.457037 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170815 2.845064 4.221616 46 H 6.168474 4.191473 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693982 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714599 1.404093 22 C 5.977690 4.391885 3.769425 2.450899 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806147 24 C 5.537403 4.951561 3.761030 2.451352 2.425935 25 C 4.153572 3.775848 2.485084 3.716281 1.403406 26 C 3.852337 6.212166 5.755862 10.343487 6.781645 27 C 4.873577 7.236566 6.587200 10.638897 7.431945 28 C 6.124172 8.520644 7.937115 11.989096 8.813137 29 C 6.565298 8.951099 8.559979 13.004778 9.582455 30 C 5.851571 8.152259 7.944985 12.773381 9.095205 31 C 4.507566 6.787436 6.584072 11.507728 7.753432 32 H 7.057046 8.507906 7.740649 10.170738 8.059785 33 H 5.518748 7.246701 7.083314 11.545641 8.085256 34 H 2.499448 4.261479 3.254188 7.163654 3.862319 35 H 2.115330 4.248110 4.326679 9.801132 5.695620 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631603 2.673853 3.409480 40 H 3.770204 4.055316 2.686400 4.591470 2.151778 41 H 4.905263 7.166947 6.337469 9.912354 7.000303 42 H 7.629593 10.017275 9.638269 14.034359 10.657042 43 H 6.491892 8.693152 8.630864 13.643546 9.852467 44 H 3.087393 4.704214 4.657571 9.628749 5.810781 45 H 2.635486 3.934288 3.485103 7.940274 4.364389 46 H 2.767035 4.827865 4.182986 8.539180 5.062359 47 H 2.709160 4.544882 4.408954 9.405562 5.572302 48 H 3.437284 5.731459 5.399260 10.211816 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729250 27 C 8.786545 9.710290 9.469292 8.228962 7.124395 28 C 10.167530 11.096465 10.839083 9.581546 8.497250 29 C 10.895243 11.921837 11.793653 10.595613 9.433061 30 C 10.339415 11.460216 11.492284 10.391080 9.145836 31 C 8.975847 10.115790 10.201884 9.148841 7.875293 32 H 9.038098 9.613048 9.299425 8.348138 7.687467 33 H 9.095380 10.151500 10.316423 9.440590 8.298575 34 H 5.222339 6.105611 5.921185 4.764072 3.572305 35 H 6.809047 8.077985 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301697 4.310591 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146581 1.084731 2.158725 3.409065 3.873536 39 H 3.872940 3.409352 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142796 1.084555 41 H 8.376253 9.187214 8.812777 7.516663 6.511049 42 H 11.975130 12.993441 12.840455 11.623784 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800201 7.975523 8.298642 7.513060 6.253808 45 H 5.387976 6.442661 6.650918 5.853923 4.671858 46 H 6.405687 7.389111 7.279690 6.133617 4.911919 47 H 6.747354 7.898613 8.070650 7.123014 5.823595 48 H 7.807943 8.906283 8.912278 7.802884 6.527035 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137271 5.033452 5.599910 6.218226 6.294827 33 H 3.331189 4.159326 4.558573 4.299044 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256385 8.307047 9.583873 9.977578 9.129077 37 H 8.385501 9.232232 10.594554 11.206645 10.528681 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172407 8.265988 9.571937 10.681426 10.616889 40 H 5.888070 6.165052 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162338 5.134611 5.198933 4.239024 45 H 3.452434 4.428802 5.662861 6.124075 5.460022 46 H 3.367960 3.681515 4.792439 5.532289 5.331660 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901838 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780013 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317582 5.221536 0.000000 35 H 2.806973 7.024716 4.436370 3.509413 0.000000 36 H 7.768309 9.359240 8.087268 5.301962 5.188678 37 H 9.148133 9.514223 9.191476 5.773453 6.829424 38 H 11.056752 10.465510 10.980443 7.143301 8.951946 39 H 9.446260 8.324568 9.793601 5.017467 8.071791 40 H 7.105983 7.098504 7.729700 2.723035 5.608295 41 H 3.368773 4.893388 4.849416 3.167186 4.476708 42 H 3.388084 6.892950 5.063737 6.928185 6.006459 43 H 2.136554 7.015327 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411618 3.244075 46 H 4.338789 7.413632 6.377344 2.599426 3.061066 47 H 4.487574 8.574617 6.704550 3.878335 2.513375 48 H 3.170201 7.589856 5.745140 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456500 0.000000 39 H 6.324670 4.958388 4.304134 0.000000 40 H 4.795803 4.300091 4.958076 2.473446 0.000000 41 H 8.243228 8.933412 10.244651 7.448321 5.499927 42 H 11.038927 12.289243 14.000288 11.671774 9.542825 43 H 9.615556 11.148971 13.137813 11.564773 9.231446 44 H 5.563128 6.821616 8.796149 8.043343 5.808973 45 H 4.830386 5.587912 7.306128 6.369207 4.284218 46 H 5.851982 6.835933 8.407984 6.369385 4.053440 47 H 5.453080 6.920829 8.816594 7.552860 5.192771 48 H 6.739347 8.086655 9.892515 8.071560 5.697267 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469729 7.181296 6.132355 1.771868 0.000000 46 H 3.478383 6.493977 6.183937 4.677958 4.361586 47 H 4.837101 6.901370 6.074939 4.793385 4.918253 48 H 3.442178 5.181586 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420620 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849617313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 -0.000001 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2007. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 3432 3357. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2781. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2907 2747. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000629 -0.000000428 0.000001521 2 9 -0.000001349 0.000000058 0.000001269 3 9 -0.000002746 0.000000748 -0.000000901 4 8 -0.000000478 0.000000152 -0.000000445 5 7 -0.000000474 0.000000223 -0.000000179 6 7 -0.000000346 0.000000152 -0.000000764 7 7 -0.000001136 0.000000261 -0.000000464 8 7 0.000000688 -0.000000185 0.000000275 9 7 0.000003636 -0.000000506 -0.000002016 10 6 -0.000000463 0.000000270 -0.000000843 11 6 -0.000000971 0.000000150 0.000000080 12 6 -0.000000217 0.000000086 0.000000434 13 6 -0.000000718 0.000000088 0.000000247 14 6 -0.000000405 0.000000043 0.000000717 15 6 -0.000000882 0.000000075 0.000000583 16 6 0.000000183 -0.000000146 0.000000769 17 6 0.000001450 -0.000000452 0.000001075 18 6 0.000001266 -0.000000437 0.000000547 19 6 0.000003372 -0.000000633 -0.000001382 20 6 0.000001820 -0.000000404 -0.000000188 21 6 0.000002332 -0.000000451 -0.000000227 22 6 0.000002577 -0.000000467 -0.000000304 23 6 0.000002726 -0.000000440 -0.000001176 24 6 0.000002073 -0.000000187 -0.000001649 25 6 0.000001328 -0.000000109 -0.000000737 26 6 -0.000001412 0.000000349 0.000000230 27 6 -0.000001785 0.000000468 -0.000000350 28 6 -0.000002379 0.000000632 -0.000000392 29 6 -0.000002719 0.000000576 0.000000220 30 6 -0.000002387 0.000000426 0.000000774 31 6 -0.000001701 0.000000225 0.000000776 32 1 -0.000000529 0.000000360 -0.000001375 33 1 -0.000001009 0.000000132 0.000000652 34 1 -0.000000011 0.000000102 -0.000000429 35 1 -0.000000660 -0.000000054 0.000001238 36 1 0.000001832 -0.000000619 0.000001314 37 1 0.000002632 -0.000000691 0.000000533 38 1 0.000003420 -0.000000734 -0.000000282 39 1 0.000001921 -0.000000177 -0.000001745 40 1 0.000001059 -0.000000118 -0.000000806 41 1 -0.000001483 0.000000437 -0.000000777 42 1 -0.000003254 0.000000708 0.000000170 43 1 -0.000002601 0.000000391 0.000001197 44 1 -0.000000314 -0.000000088 0.000000866 45 1 0.000000241 -0.000000118 0.000000171 46 1 -0.000000687 0.000000125 0.000000126 47 1 -0.000000706 0.000000005 0.000000990 48 1 -0.000001366 0.000000199 0.000000657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003636 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000055 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 50 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 148 DE= 3.46D-11 DEPred=-1.40D-12 R=-2.47D+01 Trust test=-2.47D+01 RLast= 1.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00219 0.00313 0.00577 0.00612 Eigenvalues --- 0.00709 0.00803 0.00953 0.01293 0.01489 Eigenvalues --- 0.01761 0.01859 0.01874 0.01948 0.01994 Eigenvalues --- 0.02050 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02195 0.02206 0.02207 0.02217 0.02229 Eigenvalues --- 0.02240 0.02252 0.02272 0.02334 0.02430 Eigenvalues --- 0.02641 0.02955 0.03810 0.04378 0.04582 Eigenvalues --- 0.04979 0.05244 0.05290 0.05411 0.05596 Eigenvalues --- 0.05650 0.05835 0.06501 0.06872 0.07066 Eigenvalues --- 0.07791 0.08186 0.08612 0.09131 0.12355 Eigenvalues --- 0.12810 0.14782 0.15123 0.15400 0.15681 Eigenvalues --- 0.15854 0.15918 0.15974 0.15999 0.16013 Eigenvalues --- 0.16026 0.16056 0.16302 0.16401 0.17891 Eigenvalues --- 0.19139 0.19284 0.20324 0.20579 0.21476 Eigenvalues --- 0.21837 0.22174 0.22725 0.23048 0.23253 Eigenvalues --- 0.23561 0.23968 0.24670 0.24954 0.24986 Eigenvalues --- 0.25124 0.25305 0.26046 0.26548 0.27001 Eigenvalues --- 0.28500 0.28692 0.30214 0.30405 0.31359 Eigenvalues --- 0.32407 0.33533 0.33906 0.34413 0.34487 Eigenvalues --- 0.34584 0.34707 0.34786 0.35088 0.35331 Eigenvalues --- 0.35398 0.35456 0.35520 0.35525 0.35545 Eigenvalues --- 0.35967 0.36000 0.36151 0.36659 0.37030 Eigenvalues --- 0.37984 0.39204 0.40110 0.41604 0.42160 Eigenvalues --- 0.42521 0.43334 0.44251 0.45344 0.45647 Eigenvalues --- 0.45959 0.46661 0.47087 0.47212 0.48242 Eigenvalues --- 0.48939 0.49414 0.49604 0.49939 0.50451 Eigenvalues --- 0.51638 0.51938 0.53098 0.54560 0.57238 Eigenvalues --- 0.61973 0.62923 1.27432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-2.09158883D-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= 1.66766333D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000483 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 3.29416 -0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76613 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 -0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.674097D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119139 6.732518 2 9 0 -1.803776 10.940491 2.996050 3 9 0 2.389831 9.349993 -0.061223 4 8 0 1.184742 8.320884 4.460774 5 7 0 1.092980 11.284486 4.951488 6 7 0 2.380358 11.051878 5.318092 7 7 0 2.220247 12.969416 4.100023 8 7 0 -0.463666 7.306941 6.529714 9 7 0 3.539810 3.964044 12.103398 10 6 0 3.003847 12.093694 4.783389 11 6 0 1.024062 12.419382 4.223703 12 6 0 0.045828 10.324109 5.215891 13 6 0 0.056653 9.131727 4.223251 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270194 7.079251 3.493596 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392682 8.099642 18 6 0 -0.862687 7.023908 7.818930 19 6 0 2.790178 4.486662 11.374263 20 6 0 0.071712 6.376194 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645796 5.601359 10.966849 23 6 0 1.875801 5.122803 10.486940 24 6 0 2.198796 5.276639 9.130308 25 6 0 1.304630 5.896005 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988599 28 6 0 1.342942 9.736414 0.693252 29 6 0 0.407538 10.602375 0.147272 30 6 0 -0.664470 10.996172 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070344 12.227340 4.902232 33 1 0 0.090701 12.798655 3.829353 34 1 0 1.032282 7.882798 5.316705 35 1 0 -2.099169 8.953714 4.149173 36 1 0 -2.714830 7.264421 9.016372 37 1 0 -1.179097 6.595649 10.492202 38 1 0 0.396908 5.487939 12.016531 39 1 0 3.148570 4.907450 8.758162 40 1 0 1.552446 6.009477 7.223281 41 1 0 1.997060 8.581107 2.381977 42 1 0 0.521072 10.960453 -0.869283 43 1 0 -1.421842 11.678350 0.572183 44 1 0 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6.225654 9.545143 5.027331 5.968514 18 C 2.547732 6.283743 8.836649 4.141415 5.495396 19 C 8.185856 11.530428 12.433125 8.066908 9.504889 20 C 3.980545 7.573195 9.575704 4.831141 6.284407 21 C 4.689027 8.672846 10.953682 6.185116 7.344654 22 C 6.064040 9.901533 11.777619 7.072149 8.287489 23 C 6.766773 10.173407 11.375285 6.857110 8.319878 24 C 6.303004 9.258991 10.055494 5.665711 7.401323 25 C 4.991266 7.934452 9.086663 4.519701 6.333494 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642180 3.596458 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772226 3.622122 2.354022 4.941209 4.900571 30 C 6.839014 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287189 6.308312 5.978222 4.876678 3.123476 33 H 6.261985 2.781404 5.684703 4.652532 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316081 6.167301 3.358816 4.033116 36 H 2.444855 7.112509 10.621201 6.089027 6.869033 37 H 4.402770 8.686781 11.475994 6.703901 7.605724 38 H 6.756448 10.767656 12.835862 8.107757 9.165113 39 H 7.133431 9.701816 9.904213 5.828867 7.706024 40 H 4.942601 7.310855 8.057559 3.620670 5.761759 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803281 4.510668 2.595920 5.984756 5.857769 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722409 2.353769 6.364870 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762672 5.517310 2.577103 5.221341 47 H 3.561550 4.510442 6.540256 3.914635 5.947736 48 H 4.657980 3.647269 4.821308 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880389 12.119900 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952670 0.000000 11 C 2.215242 1.322381 5.802421 11.828412 2.082996 12 C 2.447473 3.601515 3.330018 10.004803 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342599 6.713839 16 C 4.969038 6.487230 1.306935 8.894885 6.191882 17 C 6.459074 8.140166 2.311142 7.761824 7.728998 18 C 5.744220 7.660536 1.378913 6.863047 7.061680 19 C 8.941320 11.189124 6.481599 1.169066 10.067383 20 C 6.237573 8.344118 2.458080 5.399326 7.546451 21 C 7.286040 9.360429 3.740119 4.834659 8.561282 22 C 8.038987 10.194139 4.881402 3.513952 9.270706 23 C 7.881973 10.123275 5.089519 2.593180 9.077241 24 C 6.922379 9.191466 4.239566 3.515748 8.125026 25 C 6.039194 8.263503 2.856004 4.837378 7.312747 26 C 3.643245 4.128038 4.446671 11.409489 4.248030 27 C 3.952117 4.385779 5.226628 11.642112 4.357475 28 C 4.918925 4.777871 6.574988 12.974510 5.004458 29 C 5.552608 4.951064 7.235638 14.029523 5.518917 30 C 5.332184 4.711062 6.699509 13.846436 5.424420 31 C 4.435200 4.291558 5.366327 12.599318 4.814527 32 H 2.100168 2.148739 6.885948 10.973619 1.081388 33 H 3.241929 2.153459 6.144770 12.585965 3.145405 34 H 3.443889 5.363325 2.010191 8.228216 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347316 9.004024 3.354551 7.716394 8.599029 37 H 7.700591 9.645745 4.088898 5.638207 8.961923 38 H 8.930877 11.043920 5.844187 3.493942 10.136591 39 H 7.083659 9.357101 4.875632 3.497669 8.213517 40 H 5.453529 7.657770 2.495828 5.652341 6.713965 41 H 3.856475 4.717918 4.988226 10.872138 4.372490 42 H 6.461341 5.622911 8.310417 15.045032 6.277031 43 H 6.113334 5.232334 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825357 10.739007 4.120956 45 H 2.625370 4.224163 2.732720 9.029418 3.830986 46 H 5.624529 7.047694 2.957848 9.607862 6.689419 47 H 6.661498 7.842824 3.453825 10.519041 7.715660 48 H 5.895607 6.772261 4.157421 11.301400 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790984 3.907863 4.701209 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824866 8.918116 8.954651 8.915427 9.236507 20 C 7.604732 5.292658 5.291704 4.925257 5.461589 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596799 7.465779 7.634574 7.344874 7.855234 23 C 9.653687 7.627998 7.656016 7.542655 7.914028 24 C 8.744916 6.740540 6.597704 6.588671 6.859725 25 C 7.683112 5.526190 5.331796 5.225052 5.556327 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533141 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661644 29 C 4.505431 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385210 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970108 5.605942 5.843113 4.944191 5.711596 37 H 8.835376 6.575813 6.874483 6.320230 7.015887 38 H 10.448273 8.352276 8.609773 8.280079 8.829039 39 H 9.027955 7.177387 6.926030 7.062037 7.208179 40 H 7.096727 4.991548 4.581051 4.591884 4.798152 41 H 4.367040 3.856997 2.731054 3.843269 3.763803 42 H 5.321652 6.136785 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191475 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775847 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873576 7.236565 6.587199 10.638896 7.431943 28 C 6.124172 8.520644 7.937114 11.989094 8.813136 29 C 6.565298 8.951098 8.559978 13.004778 9.582454 30 C 5.851571 8.152259 7.944985 12.773383 9.095205 31 C 4.507566 6.787435 6.584072 11.507730 7.753432 32 H 7.057045 8.507904 7.740648 10.170747 8.059787 33 H 5.518749 7.246702 7.083316 11.545651 8.085260 34 H 2.499448 4.261478 3.254187 7.163655 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833329 2.705003 2.725785 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672603 3.409496 39 H 6.178500 5.896209 4.631602 2.673853 3.409480 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166945 6.337467 9.912352 7.000300 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693152 8.630864 13.643548 9.852467 44 H 3.087394 4.704214 4.657573 9.628757 5.810784 45 H 2.635486 3.934286 3.485104 7.940283 4.364393 46 H 2.767035 4.827866 4.182985 8.539175 5.062356 47 H 2.709160 4.544883 4.408954 9.405557 5.572300 48 H 3.437284 5.731460 5.399260 10.211812 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469290 8.228960 7.124393 28 C 10.167527 11.096463 10.839081 9.581545 8.497248 29 C 10.895242 11.921836 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492285 10.391081 9.145836 31 C 8.975846 10.115791 10.201886 9.148842 7.875294 32 H 9.038097 9.613051 9.299432 8.348148 7.687474 33 H 9.095382 10.151505 10.316431 9.440599 8.298581 34 H 5.222337 6.105610 5.921185 4.764073 3.572306 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187211 8.812775 7.516660 6.511046 42 H 11.975128 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800203 7.975527 8.298649 7.513067 6.253813 45 H 5.387977 6.442664 6.650925 5.853932 4.671865 46 H 6.405685 7.389108 7.279685 6.133611 4.911914 47 H 6.747353 7.898611 8.070645 7.123008 5.823589 48 H 7.807941 8.906281 8.912274 7.802879 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137271 5.033449 5.599906 6.218224 6.294827 33 H 3.331188 4.159323 4.558569 4.299041 3.487300 34 H 3.189996 3.604749 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307045 9.583872 9.977578 9.129077 37 H 8.385499 9.232229 10.594551 11.206643 10.528680 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172409 8.265987 9.571936 10.681426 10.616890 40 H 5.888071 6.165051 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662859 6.124074 5.460021 46 H 3.367960 3.681516 4.792440 5.532290 5.331659 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317579 5.221536 0.000000 35 H 2.806974 7.024716 4.436371 3.509413 0.000000 36 H 7.768308 9.359237 8.087269 5.301960 5.188678 37 H 9.148132 9.514218 9.191475 5.773450 6.829423 38 H 11.056752 10.465511 10.980447 7.143299 8.951946 39 H 9.446262 8.324581 9.793612 5.017469 8.071790 40 H 7.105984 7.098513 7.729707 2.723038 5.608294 41 H 3.368773 4.893384 4.849414 3.167185 4.476708 42 H 3.388084 6.892947 5.063733 6.928185 6.006461 43 H 2.136554 7.015328 3.761918 6.552818 4.547226 44 H 2.960302 5.170437 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338788 7.413632 6.377344 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170200 7.589855 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795801 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448320 5.499926 42 H 11.038927 12.289241 14.000287 11.671773 9.542824 43 H 9.615556 11.148971 13.137814 11.564774 9.231447 44 H 5.563128 6.821616 8.796152 8.043352 5.808980 45 H 4.830384 5.587910 7.306131 6.369218 4.284227 46 H 5.851982 6.835933 8.407982 6.369377 4.053433 47 H 5.453082 6.920830 8.816593 7.552852 5.192764 48 H 6.739348 8.086655 9.892513 8.071554 5.697261 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793386 4.918254 48 H 3.442179 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850599829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2322 2288. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2939 2725. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000685 -0.000000363 0.000001515 2 9 -0.000001399 0.000000150 0.000001331 3 9 -0.000002714 0.000000773 -0.000000916 4 8 -0.000000473 0.000000195 -0.000000404 5 7 -0.000000459 0.000000233 -0.000000111 6 7 -0.000000388 0.000000099 -0.000000645 7 7 -0.000001041 0.000000407 -0.000000474 8 7 0.000000560 -0.000000230 0.000000386 9 7 0.000003651 -0.000000557 -0.000001946 10 6 -0.000000565 0.000000298 -0.000000921 11 6 -0.000000863 -0.000000034 0.000000274 12 6 -0.000000237 0.000000007 0.000000251 13 6 -0.000000563 0.000000179 0.000000100 14 6 -0.000000567 -0.000000050 0.000000754 15 6 -0.000000803 0.000000109 0.000000649 16 6 0.000000163 -0.000000131 0.000000690 17 6 0.000001446 -0.000000558 0.000001047 18 6 0.000001298 -0.000000369 0.000000541 19 6 0.000003235 -0.000000472 -0.000001611 20 6 0.000001782 -0.000000388 -0.000000071 21 6 0.000002472 -0.000000519 -0.000000217 22 6 0.000002626 -0.000000464 -0.000000410 23 6 0.000002701 -0.000000424 -0.000001129 24 6 0.000002030 -0.000000195 -0.000001565 25 6 0.000001403 -0.000000200 -0.000000660 26 6 -0.000001401 0.000000244 0.000000160 27 6 -0.000001755 0.000000445 -0.000000307 28 6 -0.000002434 0.000000588 -0.000000351 29 6 -0.000002753 0.000000603 0.000000169 30 6 -0.000002381 0.000000400 0.000000775 31 6 -0.000001625 0.000000232 0.000000721 32 1 -0.000000519 0.000000354 -0.000001427 33 1 -0.000001131 0.000000174 0.000000546 34 1 -0.000000025 0.000000042 -0.000000404 35 1 -0.000000669 -0.000000051 0.000001223 36 1 0.000001836 -0.000000615 0.000001292 37 1 0.000002614 -0.000000693 0.000000555 38 1 0.000003437 -0.000000743 -0.000000306 39 1 0.000001935 -0.000000173 -0.000001717 40 1 0.000001071 -0.000000120 -0.000000817 41 1 -0.000001492 0.000000487 -0.000000824 42 1 -0.000003250 0.000000707 0.000000184 43 1 -0.000002617 0.000000409 0.000001191 44 1 -0.000000288 -0.000000074 0.000000855 45 1 0.000000275 -0.000000078 0.000000274 46 1 -0.000000697 0.000000148 0.000000136 47 1 -0.000000736 0.000000003 0.000000999 48 1 -0.000001377 0.000000213 0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003651 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000042 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 51 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 149 DE= -4.59D-11 DEPred=-1.67D-12 R= 2.74D+01 Trust test= 2.74D+01 RLast= 1.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 ITU= 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00219 0.00310 0.00577 0.00613 Eigenvalues --- 0.00709 0.00804 0.00957 0.01305 0.01488 Eigenvalues --- 0.01761 0.01859 0.01874 0.01948 0.01995 Eigenvalues --- 0.02050 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02195 0.02206 0.02207 0.02217 0.02229 Eigenvalues --- 0.02240 0.02251 0.02271 0.02336 0.02430 Eigenvalues --- 0.02646 0.02958 0.03807 0.04375 0.04580 Eigenvalues --- 0.04978 0.05244 0.05289 0.05410 0.05597 Eigenvalues --- 0.05650 0.05835 0.06500 0.06878 0.07050 Eigenvalues --- 0.07797 0.08177 0.08617 0.09138 0.12358 Eigenvalues --- 0.12816 0.14783 0.15122 0.15400 0.15682 Eigenvalues --- 0.15856 0.15918 0.15975 0.15999 0.16013 Eigenvalues --- 0.16027 0.16056 0.16301 0.16403 0.17881 Eigenvalues --- 0.19102 0.19287 0.20305 0.20581 0.21477 Eigenvalues --- 0.21835 0.22174 0.22713 0.23048 0.23250 Eigenvalues --- 0.23562 0.23969 0.24633 0.24941 0.24983 Eigenvalues --- 0.25130 0.25312 0.26049 0.26556 0.26966 Eigenvalues --- 0.28486 0.28710 0.30194 0.30407 0.31347 Eigenvalues --- 0.32394 0.33539 0.33915 0.34413 0.34488 Eigenvalues --- 0.34582 0.34698 0.34773 0.35067 0.35329 Eigenvalues --- 0.35397 0.35468 0.35522 0.35524 0.35545 Eigenvalues --- 0.35967 0.36002 0.36145 0.36665 0.37030 Eigenvalues --- 0.37975 0.39229 0.40083 0.41523 0.42173 Eigenvalues --- 0.42580 0.43333 0.44241 0.45362 0.45679 Eigenvalues --- 0.45973 0.46661 0.47095 0.47211 0.48245 Eigenvalues --- 0.48909 0.49466 0.49620 0.49881 0.50439 Eigenvalues --- 0.51622 0.51922 0.53092 0.54564 0.57228 Eigenvalues --- 0.61956 0.62913 1.27420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.38618938D-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= 1.66718802D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000440 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 -0.00000 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0.01381 D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.293889D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119137 6.732516 2 9 0 -1.803771 10.940496 2.996056 3 9 0 2.389824 9.349991 -0.061229 4 8 0 1.184743 8.320880 4.460771 5 7 0 1.092983 11.284483 4.951490 6 7 0 2.380362 11.051874 5.318091 7 7 0 2.220247 12.969417 4.100028 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539809 3.964053 12.103404 10 6 0 3.003850 12.093693 4.783390 11 6 0 1.024063 12.419382 4.223709 12 6 0 0.045832 10.324105 5.215891 13 6 0 0.056654 9.131726 4.223249 14 6 0 -1.257233 8.303653 4.407636 15 6 0 -1.270194 7.079251 3.493594 16 6 0 -1.411892 7.883537 5.839436 17 6 0 -2.157584 7.392679 8.099639 18 6 0 -0.862688 7.023906 7.818928 19 6 0 2.790179 4.486669 11.374267 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238647 6.219873 10.101287 22 6 0 0.645793 5.601359 10.966850 23 6 0 1.875801 5.122807 10.486942 24 6 0 2.198797 5.276644 9.130311 25 6 0 1.304631 5.896007 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988595 28 6 0 1.342937 9.736413 0.693248 29 6 0 0.407534 10.602376 0.147271 30 6 0 -0.664470 10.996176 0.941097 31 6 0 -0.760944 10.509902 2.234353 32 1 0 4.070347 12.227338 4.902229 33 1 0 0.090701 12.798655 3.829362 34 1 0 1.032283 7.882793 5.316701 35 1 0 -2.099168 8.953714 4.149171 36 1 0 -2.714832 7.264418 9.016369 37 1 0 -1.179102 6.595644 10.492199 38 1 0 0.396904 5.487938 12.016531 39 1 0 3.148573 4.907458 8.758166 40 1 0 1.552449 6.009480 7.223283 41 1 0 1.997058 8.581103 2.381970 42 1 0 0.521067 10.960455 -0.869284 43 1 0 -1.421842 11.678356 0.572188 44 1 0 -0.907439 10.855143 5.170803 45 1 0 0.181785 9.945576 6.231837 46 1 0 -0.407542 6.442085 3.701685 47 1 0 -2.179266 6.492771 3.644794 48 1 0 -1.228694 7.381411 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806422 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669830 4.235445 4.791636 0.000000 5 N 5.390530 3.511870 5.527333 3.005356 0.000000 6 N 6.195254 4.786567 5.642126 3.102069 1.358620 7 N 7.521479 4.639827 5.517704 4.776117 2.198799 8 N 2.566949 5.242648 7.467061 2.832994 4.553548 9 N 9.351854 12.655766 13.353244 9.107037 10.522620 10 C 7.371357 5.257151 5.601362 4.200874 2.081944 11 C 6.333109 3.419193 5.444920 4.108495 1.349967 12 C 3.972752 2.954427 5.855869 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862304 2.442616 3.834663 15 C 3.767844 3.929563 5.584690 2.916126 5.039250 16 C 1.743192 4.193254 7.170870 2.972289 4.316164 17 C 1.712778 6.225653 9.545144 5.027333 5.968514 18 C 2.547732 6.283742 8.836651 4.141417 5.495395 19 C 8.185857 11.530424 12.433132 8.066909 9.504883 20 C 3.980545 7.573193 9.575708 4.831143 6.284405 21 C 4.689026 8.672843 10.953686 6.185119 7.344653 22 C 6.064040 9.901530 11.777623 7.072151 8.287486 23 C 6.766772 10.173404 11.375291 6.857111 8.319873 24 C 6.303004 9.258988 10.055499 5.665711 7.401317 25 C 4.991266 7.934450 9.086668 4.519702 6.333490 26 C 5.212536 2.375383 3.627741 2.352383 2.869705 27 C 6.393412 3.626858 2.350610 2.642181 3.596462 28 C 7.550393 4.080994 1.347045 4.027777 4.537799 29 C 7.772224 3.622122 2.354021 4.941210 4.900574 30 C 6.839012 2.350311 3.611551 4.792171 4.388053 31 C 5.521167 1.361283 4.067239 3.678920 3.379328 32 H 8.287191 6.308306 5.978228 4.876680 3.123476 33 H 6.261982 2.781398 5.684712 4.652534 2.134586 34 H 4.176944 4.772645 5.737397 0.973540 3.421777 35 H 2.827726 2.316083 6.167298 3.358816 4.033116 36 H 2.444854 7.112507 10.621202 6.089029 6.869033 37 H 4.402769 8.686779 11.475998 6.703904 7.605724 38 H 6.756448 10.767652 12.835867 8.107759 9.165111 39 H 7.133432 9.701814 9.904219 5.828867 7.706016 40 H 4.942602 7.310853 8.057563 3.620669 5.761753 41 H 6.559473 4.515544 2.591270 2.246994 3.837713 42 H 8.803278 4.510668 2.595920 5.984756 5.857772 43 H 7.264569 2.562312 4.511242 5.760903 5.065349 44 H 3.722407 2.353767 6.364872 3.362122 2.057698 45 H 3.608894 3.924612 6.695734 2.604273 2.064520 46 H 4.261738 4.762675 5.517309 2.577102 5.221342 47 H 3.561548 4.510446 6.540253 3.914635 5.947737 48 H 4.657979 3.647274 4.821305 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856034 6.720895 0.000000 9 N 9.880385 12.119895 7.633396 0.000000 10 C 1.326660 1.359378 6.163305 10.952667 0.000000 11 C 2.215242 1.322381 5.802419 11.828405 2.082995 12 C 2.447473 3.601515 3.330016 10.004798 3.473956 13 C 3.207065 4.407288 2.986697 10.046594 4.215800 14 C 4.649059 5.827250 2.475156 10.053288 5.715105 15 C 5.695357 6.873500 3.149659 10.342603 6.713840 16 C 4.969039 6.487229 1.306935 8.894886 6.191883 17 C 6.459077 8.140166 2.311142 7.761823 7.729000 18 C 5.744222 7.660536 1.378913 6.863048 7.061682 19 C 8.941316 11.189119 6.481600 1.169066 10.067379 20 C 6.237573 8.344116 2.458080 5.399326 7.546452 21 C 7.286042 9.360428 3.740119 4.834659 8.561283 22 C 8.038987 10.194136 4.881402 3.513952 9.270707 23 C 7.881970 10.123271 5.089519 2.593180 9.077238 24 C 6.922375 9.191461 4.239566 3.515749 8.125022 25 C 6.039191 8.263500 2.856004 4.837379 7.312745 26 C 3.643246 4.128041 4.446671 11.409490 4.248031 27 C 3.952120 4.385786 5.226630 11.642117 4.357480 28 C 4.918928 4.777879 6.574990 12.974516 5.004463 29 C 5.552610 4.951070 7.235639 14.029526 5.518920 30 C 5.332183 4.711063 6.699509 13.846437 5.424419 31 C 4.435198 4.291557 5.366327 12.599318 4.814525 32 H 2.100168 2.148739 6.885951 10.973617 1.081388 33 H 3.241929 2.153459 6.144768 12.585957 3.145405 34 H 3.443892 5.363329 2.010192 8.228217 4.680082 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347319 9.004023 3.354551 7.716394 8.599031 37 H 7.700595 9.645746 4.088898 5.638207 8.961927 38 H 8.930879 11.043918 5.844187 3.493941 10.136592 39 H 7.083652 9.357095 4.875632 3.497670 8.213511 40 H 5.453525 7.657767 2.495828 5.652341 6.713962 41 H 3.856480 4.717927 4.988229 10.872144 4.372497 42 H 6.461342 5.622918 8.310418 15.045036 6.277034 43 H 6.113332 5.232333 7.451140 14.734226 6.123191 44 H 3.296974 3.924173 3.825353 10.739000 4.120956 45 H 2.625370 4.224163 2.732718 9.029410 3.830986 46 H 5.624530 7.047696 2.957848 9.607867 6.689421 47 H 6.661498 7.842825 3.453825 10.519046 7.715661 48 H 5.895608 6.772263 4.157422 11.301405 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563971 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100243 4.665223 4.790985 3.907863 4.701208 18 C 6.752525 4.300293 4.268138 3.664742 4.344841 19 C 10.824859 8.918110 8.954650 8.915428 9.236510 20 C 7.604729 5.292655 5.291704 4.925258 5.461590 21 C 8.635640 6.386919 6.566385 6.147952 6.742717 22 C 9.596795 7.465775 7.634574 7.344875 7.855236 23 C 9.653681 7.627992 7.656016 7.542656 7.914031 24 C 8.744910 6.740534 6.597703 6.588671 6.859728 25 C 7.683107 5.526185 5.331796 5.225053 5.556330 26 C 3.246003 2.521869 1.519405 2.531644 3.014471 27 C 3.883239 3.605630 2.533142 3.606131 3.647277 28 C 4.445689 4.741536 3.805401 4.755036 4.661642 29 C 4.505437 5.089123 4.347359 5.119208 5.140531 30 C 3.956286 4.385211 3.843009 4.429214 4.714281 31 C 3.284799 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688181 4.728252 5.888664 34 H 4.666405 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970106 5.605942 5.843113 4.944191 5.711595 37 H 8.835374 6.575812 6.874485 6.320230 7.015886 38 H 10.448269 8.352273 8.609773 8.280079 8.829041 39 H 9.027948 7.177380 6.926029 7.062039 7.208184 40 H 7.096723 4.991543 4.581050 4.591885 4.798156 41 H 4.367047 3.857000 2.731054 3.843268 3.763801 42 H 5.321659 6.136787 5.430822 6.169833 6.107951 43 H 4.457037 5.054903 4.690578 5.111397 5.450631 44 H 2.659799 1.092136 2.190320 2.686053 4.147527 45 H 3.295713 1.092663 2.170814 2.845065 4.221616 46 H 6.168475 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170568 1.092352 48 H 5.798582 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735016 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723098 3.010712 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269871 1.424115 2.806148 24 C 5.537403 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775847 2.485083 3.716283 1.403406 26 C 3.852337 6.212165 5.755862 10.343489 6.781645 27 C 4.873577 7.236566 6.587200 10.638900 7.431945 28 C 6.124172 8.520644 7.937115 11.989099 8.813138 29 C 6.565298 8.951098 8.559979 13.004780 9.582455 30 C 5.851571 8.152258 7.944984 12.773383 9.095205 31 C 4.507566 6.787435 6.584072 11.507730 7.753432 32 H 7.057047 8.507907 7.740651 10.170745 8.059789 33 H 5.518747 7.246698 7.083312 11.545643 8.085255 34 H 2.499448 4.261480 3.254189 7.163656 3.862320 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937629 37 H 4.833329 2.705002 2.725785 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672603 3.409497 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905263 7.166948 6.337469 9.912358 7.000304 42 H 7.629592 10.017274 9.638269 14.034362 10.657042 43 H 6.491891 8.693150 8.630863 13.643547 9.852466 44 H 3.087391 4.704211 4.657569 9.628749 5.810779 45 H 2.635486 3.934287 3.485102 7.940275 4.364389 46 H 2.767035 4.827865 4.182985 8.539179 5.062358 47 H 2.709160 4.544882 4.408954 9.405561 5.572301 48 H 3.437284 5.731459 5.399260 10.211816 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426961 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080037 7.953351 6.729251 27 C 8.786545 9.710291 9.469293 8.228963 7.124396 28 C 10.167530 11.096466 10.839085 9.581548 8.497251 29 C 10.895243 11.921838 11.793655 10.595615 9.433062 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975845 10.115790 10.201885 9.148841 7.875294 32 H 9.038101 9.613053 9.299431 8.348145 7.687473 33 H 9.095377 10.151498 10.316424 9.440592 8.298576 34 H 5.222340 6.105612 5.921186 4.764073 3.572307 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226575 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396350 3.873355 3.397384 2.142795 1.084555 41 H 8.376254 9.187216 8.812780 7.516665 6.511051 42 H 11.975129 12.993442 12.840456 11.623785 10.480674 43 H 11.045303 12.216955 12.334992 11.284166 10.008605 44 H 6.800198 7.975521 8.298641 7.513060 6.253807 45 H 5.387975 6.442660 6.650918 5.853923 4.671859 46 H 6.405686 7.389110 7.279689 6.133615 4.911918 47 H 6.747353 7.898612 8.070648 7.123012 5.823593 48 H 7.807942 8.906282 8.912277 7.802882 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137271 5.033453 5.599910 6.218226 6.294825 33 H 3.331192 4.159330 4.558577 4.299048 3.487304 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991328 4.940052 5.001685 4.064695 36 H 7.256384 8.307046 9.583872 9.977577 9.129075 37 H 8.385500 9.232232 10.594553 11.206643 10.528679 38 H 10.114414 10.744327 12.131004 12.924277 12.415008 39 H 8.172409 8.265990 9.571940 10.681428 10.616890 40 H 5.888071 6.165054 7.521654 8.513252 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134613 5.198934 4.239025 45 H 3.452433 4.428801 5.662861 6.124075 5.460022 46 H 3.367960 3.681515 4.792439 5.532290 5.331660 47 H 4.013161 4.697799 5.624834 5.984401 5.466740 48 H 2.673780 3.133150 3.901837 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780011 0.000000 33 H 2.916804 4.161133 0.000000 34 H 4.429247 5.317583 5.221537 0.000000 35 H 2.806973 7.024716 4.436370 3.509413 0.000000 36 H 7.768307 9.359240 8.087264 5.301962 5.188678 37 H 9.148131 9.514224 9.191471 5.773453 6.829423 38 H 11.056751 10.465514 10.980441 7.143302 8.951945 39 H 9.446261 8.324576 9.793604 5.017469 8.071791 40 H 7.105984 7.098511 7.729702 2.723037 5.608295 41 H 3.368773 4.893390 4.849420 3.167186 4.476707 42 H 3.388084 6.892949 5.063740 6.928185 6.006458 43 H 2.136554 7.015325 3.761920 6.552818 4.547225 44 H 2.960302 5.170436 2.563784 3.552277 2.465640 45 H 4.145731 4.700554 3.730984 2.411617 3.244076 46 H 4.338790 7.413633 6.377345 2.599425 3.061066 47 H 4.487575 8.574618 6.704550 3.878335 2.513375 48 H 3.170202 7.589856 5.745142 3.689988 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673302 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933412 10.244653 7.448324 5.499930 42 H 11.038926 12.289242 14.000289 11.671777 9.542827 43 H 9.615553 11.148969 13.137812 11.564774 9.231447 44 H 5.563125 6.821612 8.796147 8.043344 5.808974 45 H 4.830385 5.587911 7.306127 6.369208 4.284219 46 H 5.851982 6.835933 8.407984 6.369383 4.053438 47 H 5.453081 6.920829 8.816594 7.552858 5.192769 48 H 6.739347 8.086654 9.892515 8.071559 5.697265 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624386 6.207606 4.699952 0.000000 45 H 4.469729 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493978 6.183938 4.677958 4.361586 47 H 4.837100 6.901370 6.074940 4.793385 4.918254 48 H 3.442176 5.181586 4.690905 4.427829 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849294027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2390. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3161 2695. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2780 2665. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 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 0.000000616 -0.000000422 0.000001521 2 9 -0.000001389 0.000000070 0.000001281 3 9 -0.000002779 0.000000758 -0.000000877 4 8 -0.000000473 0.000000163 -0.000000449 5 7 -0.000000479 0.000000009 -0.000000017 6 7 -0.000000149 0.000000215 -0.000000776 7 7 -0.000000981 0.000000199 -0.000000387 8 7 0.000000659 -0.000000104 0.000000083 9 7 0.000003471 -0.000000396 -0.000002165 10 6 -0.000000615 0.000000275 -0.000000880 11 6 -0.000000913 0.000000368 -0.000000063 12 6 -0.000000270 -0.000000003 0.000000407 13 6 -0.000000694 0.000000056 0.000000283 14 6 -0.000000435 0.000000018 0.000000751 15 6 -0.000000873 0.000000081 0.000000596 16 6 0.000000312 -0.000000221 0.000000857 17 6 0.000001254 -0.000000386 0.000001111 18 6 0.000001201 -0.000000331 0.000000286 19 6 0.000003131 -0.000000450 -0.000001645 20 6 0.000001740 -0.000000376 -0.000000152 21 6 0.000002421 -0.000000604 0.000000261 22 6 0.000003122 -0.000000682 -0.000000516 23 6 0.000002666 -0.000000426 -0.000001115 24 6 0.000002032 -0.000000317 -0.000000988 25 6 0.000001722 -0.000000275 -0.000000811 26 6 -0.000001334 0.000000305 0.000000257 27 6 -0.000001714 0.000000442 -0.000000412 28 6 -0.000002358 0.000000617 -0.000000384 29 6 -0.000002711 0.000000570 0.000000222 30 6 -0.000002379 0.000000438 0.000000724 31 6 -0.000001788 0.000000313 0.000000749 32 1 -0.000000607 0.000000346 -0.000001382 33 1 -0.000001116 0.000000161 0.000000608 34 1 -0.000000012 0.000000094 -0.000000420 35 1 -0.000000672 -0.000000032 0.000001230 36 1 0.000001790 -0.000000635 0.000001393 37 1 0.000002551 -0.000000645 0.000000515 38 1 0.000003413 -0.000000697 -0.000000431 39 1 0.000001818 -0.000000124 -0.000001761 40 1 0.000001042 -0.000000084 -0.000000927 41 1 -0.000001493 0.000000445 -0.000000770 42 1 -0.000003255 0.000000709 0.000000173 43 1 -0.000002604 0.000000391 0.000001202 44 1 -0.000000361 -0.000000054 0.000000861 45 1 0.000000252 -0.000000115 0.000000200 46 1 -0.000000684 0.000000128 0.000000129 47 1 -0.000000708 0.000000007 0.000000989 48 1 -0.000001365 0.000000203 0.000000639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003471 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000045 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 150 DE= 2.09D-11 DEPred=-1.29D-12 R=-1.62D+01 Trust test=-1.62D+01 RLast= 1.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 ITU= -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00219 0.00313 0.00577 0.00613 Eigenvalues --- 0.00708 0.00803 0.00953 0.01292 0.01489 Eigenvalues --- 0.01760 0.01859 0.01874 0.01948 0.01995 Eigenvalues --- 0.02050 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02195 0.02206 0.02207 0.02217 0.02229 Eigenvalues --- 0.02240 0.02252 0.02272 0.02333 0.02428 Eigenvalues --- 0.02642 0.02958 0.03810 0.04379 0.04584 Eigenvalues --- 0.04978 0.05245 0.05289 0.05411 0.05596 Eigenvalues --- 0.05650 0.05836 0.06502 0.06876 0.07064 Eigenvalues --- 0.07795 0.08185 0.08615 0.09136 0.12357 Eigenvalues --- 0.12828 0.14779 0.15124 0.15401 0.15683 Eigenvalues --- 0.15856 0.15917 0.15978 0.15998 0.16013 Eigenvalues --- 0.16028 0.16055 0.16301 0.16403 0.17883 Eigenvalues --- 0.19131 0.19283 0.20324 0.20578 0.21477 Eigenvalues --- 0.21834 0.22177 0.22721 0.23051 0.23256 Eigenvalues --- 0.23554 0.23967 0.24690 0.24958 0.24986 Eigenvalues --- 0.25131 0.25313 0.26048 0.26545 0.27003 Eigenvalues --- 0.28472 0.28693 0.30210 0.30405 0.31355 Eigenvalues --- 0.32421 0.33519 0.33916 0.34416 0.34488 Eigenvalues --- 0.34579 0.34699 0.34783 0.35046 0.35330 Eigenvalues --- 0.35398 0.35464 0.35522 0.35525 0.35545 Eigenvalues --- 0.35961 0.36005 0.36160 0.36673 0.37030 Eigenvalues --- 0.37987 0.39241 0.40127 0.41626 0.42157 Eigenvalues --- 0.42560 0.43314 0.44238 0.45365 0.45640 Eigenvalues --- 0.45939 0.46660 0.47087 0.47207 0.48239 Eigenvalues --- 0.48929 0.49448 0.49597 0.49846 0.50451 Eigenvalues --- 0.51608 0.51938 0.53086 0.54546 0.57263 Eigenvalues --- 0.61945 0.62918 1.27432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.44881581D-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= 1.66760222D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000468 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 -0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 -0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 -0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 -0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A43 2.10245 0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 -0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 -0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A59 2.08828 0.00000 0.00000 0.00000 0.00000 2.08829 A60 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 0.00000 0.00000 -0.00000 -0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A67 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 -0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.13763 D12 -3.03408 -0.00000 0.00000 0.00000 0.00000 -3.03408 D13 0.12438 0.00000 0.00000 0.00000 0.00000 0.12438 D14 -1.35391 0.00000 0.00000 -0.00000 -0.00000 -1.35391 D15 2.79310 0.00000 0.00000 -0.00000 -0.00000 2.79310 D16 0.75411 -0.00000 0.00000 -0.00000 -0.00000 0.75410 D17 1.65460 0.00000 0.00000 -0.00000 -0.00000 1.65459 D18 -0.48157 0.00000 0.00000 -0.00000 -0.00000 -0.48158 D19 -2.52057 -0.00000 0.00000 -0.00000 -0.00000 -2.52057 D20 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D21 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D22 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D23 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D24 0.00897 -0.00000 0.00000 0.00000 0.00000 0.00897 D25 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D26 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D27 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D28 0.00824 -0.00000 0.00000 -0.00000 -0.00000 0.00824 D29 -3.14094 -0.00000 0.00000 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0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.333558D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119139 6.732518 2 9 0 -1.803776 10.940491 2.996050 3 9 0 2.389831 9.349993 -0.061223 4 8 0 1.184742 8.320884 4.460774 5 7 0 1.092979 11.284486 4.951488 6 7 0 2.380358 11.051878 5.318093 7 7 0 2.220247 12.969416 4.100023 8 7 0 -0.463667 7.306941 6.529714 9 7 0 3.539810 3.964044 12.103398 10 6 0 3.003847 12.093694 4.783390 11 6 0 1.024062 12.419382 4.223703 12 6 0 0.045828 10.324109 5.215890 13 6 0 0.056652 9.131728 4.223251 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270194 7.079251 3.493596 16 6 0 -1.411892 7.883539 5.839437 17 6 0 -2.157583 7.392683 8.099642 18 6 0 -0.862687 7.023909 7.818930 19 6 0 2.790178 4.486662 11.374263 20 6 0 0.071713 6.376194 8.740876 21 6 0 -0.238643 6.219875 10.101288 22 6 0 0.645796 5.601359 10.966849 23 6 0 1.875801 5.122802 10.486940 24 6 0 2.198796 5.276638 9.130308 25 6 0 1.304630 5.896005 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988599 28 6 0 1.342942 9.736414 0.693252 29 6 0 0.407538 10.602374 0.147272 30 6 0 -0.664470 10.996172 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070344 12.227340 4.902233 33 1 0 0.090702 12.798655 3.829352 34 1 0 1.032282 7.882798 5.316705 35 1 0 -2.099170 8.953714 4.149173 36 1 0 -2.714830 7.264421 9.016372 37 1 0 -1.179097 6.595649 10.492203 38 1 0 0.396909 5.487939 12.016531 39 1 0 3.148570 4.907449 8.758162 40 1 0 1.552446 6.009477 7.223281 41 1 0 1.997060 8.581107 2.381977 42 1 0 0.521073 10.960452 -0.869284 43 1 0 -1.421842 11.678349 0.572183 44 1 0 -0.907444 10.855147 5.170799 45 1 0 0.181779 9.945582 6.231837 46 1 0 -0.407541 6.442086 3.701687 47 1 0 -2.179265 6.492770 3.644796 48 1 0 -1.228693 7.381411 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390530 3.511875 5.527329 3.005355 0.000000 6 N 6.195251 4.786571 5.642122 3.102067 1.358620 7 N 7.521480 4.639833 5.517694 4.776114 2.198799 8 N 2.566950 5.242649 7.467059 2.832992 4.553549 9 N 9.351854 12.655770 13.353235 9.107035 10.522626 10 C 7.371355 5.257157 5.601356 4.200871 2.081944 11 C 6.333111 3.419199 5.444912 4.108492 1.349967 12 C 3.972752 2.954429 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883449 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767845 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193254 7.170870 2.972287 4.316165 17 C 1.712778 6.225655 9.545143 5.027331 5.968514 18 C 2.547732 6.283744 8.836648 4.141415 5.495395 19 C 8.185857 11.530428 12.433125 8.066908 9.504889 20 C 3.980545 7.573196 9.575704 4.831141 6.284407 21 C 4.689027 8.672847 10.953682 6.185116 7.344654 22 C 6.064040 9.901534 11.777618 7.072149 8.287489 23 C 6.766773 10.173407 11.375285 6.857110 8.319878 24 C 6.303004 9.258992 10.055494 5.665711 7.401324 25 C 4.991266 7.934452 9.086663 4.519701 6.333495 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642180 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772226 3.622122 2.354021 4.941209 4.900572 30 C 6.839014 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287189 6.308312 5.978223 4.876677 3.123476 33 H 6.261986 2.781404 5.684702 4.652531 2.134586 34 H 4.176942 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316081 6.167301 3.358816 4.033116 36 H 2.444855 7.112509 10.621201 6.089027 6.869033 37 H 4.402770 8.686782 11.475994 6.703901 7.605724 38 H 6.756449 10.767656 12.835862 8.107757 9.165113 39 H 7.133431 9.701817 9.904213 5.828867 7.706024 40 H 4.942601 7.310855 8.057559 3.620670 5.761759 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803281 4.510668 2.595920 5.984756 5.857769 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722409 2.353769 6.364870 3.362122 2.057698 45 H 3.608891 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762672 5.517310 2.577103 5.221341 47 H 3.561550 4.510442 6.540255 3.914635 5.947736 48 H 4.657980 3.647268 4.821308 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880389 12.119900 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952670 0.000000 11 C 2.215242 1.322381 5.802421 11.828412 2.082996 12 C 2.447473 3.601515 3.330018 10.004804 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342598 6.713839 16 C 4.969037 6.487229 1.306935 8.894886 6.191882 17 C 6.459073 8.140166 2.311142 7.761824 7.728997 18 C 5.744220 7.660536 1.378913 6.863047 7.061679 19 C 8.941320 11.189124 6.481599 1.169066 10.067383 20 C 6.237572 8.344118 2.458080 5.399326 7.546451 21 C 7.286040 9.360429 3.740119 4.834659 8.561281 22 C 8.038987 10.194139 4.881402 3.513952 9.270706 23 C 7.881972 10.123275 5.089519 2.593180 9.077241 24 C 6.922379 9.191466 4.239566 3.515748 8.125026 25 C 6.039194 8.263503 2.856004 4.837378 7.312747 26 C 3.643246 4.128038 4.446671 11.409489 4.248030 27 C 3.952118 4.385778 5.226628 11.642112 4.357475 28 C 4.918926 4.777871 6.574988 12.974510 5.004459 29 C 5.552609 4.951065 7.235638 14.029523 5.518918 30 C 5.332185 4.711062 6.699509 13.846437 5.424421 31 C 4.435200 4.291558 5.366327 12.599318 4.814528 32 H 2.100168 2.148739 6.885948 10.973619 1.081388 33 H 3.241929 2.153459 6.144770 12.585965 3.145405 34 H 3.443889 5.363325 2.010191 8.228216 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347315 9.004024 3.354551 7.716394 8.599028 37 H 7.700591 9.645745 4.088898 5.638207 8.961923 38 H 8.930877 11.043920 5.844187 3.493941 10.136590 39 H 7.083659 9.357102 4.875632 3.497669 8.213518 40 H 5.453530 7.657770 2.495828 5.652341 6.713965 41 H 3.856476 4.717918 4.988226 10.872137 4.372491 42 H 6.461341 5.622912 8.310417 15.045032 6.277032 43 H 6.113334 5.232334 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825357 10.739008 4.120956 45 H 2.625370 4.224163 2.732720 9.029418 3.830986 46 H 5.624529 7.047693 2.957847 9.607862 6.689419 47 H 6.661497 7.842823 3.453825 10.519041 7.715659 48 H 5.895607 6.772261 4.157421 11.301400 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100245 4.665222 4.790984 3.907863 4.701209 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824866 8.918116 8.954651 8.915427 9.236507 20 C 7.604732 5.292658 5.291704 4.925257 5.461589 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596799 7.465779 7.634574 7.344875 7.855234 23 C 9.653687 7.627998 7.656016 7.542655 7.914028 24 C 8.744916 6.740541 6.597704 6.588671 6.859725 25 C 7.683112 5.526191 5.331796 5.225052 5.556327 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883232 3.605629 2.533141 3.606132 3.647279 28 C 4.445681 4.741535 3.805401 4.755037 4.661643 29 C 4.505431 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888662 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970108 5.605942 5.843113 4.944191 5.711596 37 H 8.835376 6.575813 6.874484 6.320231 7.015887 38 H 10.448273 8.352276 8.609773 8.280079 8.829040 39 H 9.027956 7.177388 6.926031 7.062038 7.208179 40 H 7.096728 4.991549 4.581051 4.591884 4.798152 41 H 4.367040 3.856997 2.731054 3.843269 3.763803 42 H 5.321652 6.136785 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269872 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343489 6.781644 27 C 4.873576 7.236565 6.587199 10.638896 7.431943 28 C 6.124172 8.520644 7.937114 11.989094 8.813136 29 C 6.565298 8.951098 8.559978 13.004778 9.582454 30 C 5.851572 8.152259 7.944985 12.773383 9.095205 31 C 4.507566 6.787436 6.584072 11.507731 7.753433 32 H 7.057045 8.507903 7.740647 10.170747 8.059786 33 H 5.518750 7.246702 7.083316 11.545651 8.085260 34 H 2.499447 4.261478 3.254187 7.163655 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049307 4.643883 2.672602 3.409497 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166945 6.337466 9.912352 7.000300 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693152 8.630864 13.643549 9.852467 44 H 3.087394 4.704214 4.657573 9.628757 5.810785 45 H 2.635486 3.934286 3.485104 7.940283 4.364393 46 H 2.767035 4.827866 4.182985 8.539175 5.062356 47 H 2.709160 4.544884 4.408954 9.405557 5.572300 48 H 3.437284 5.731460 5.399260 10.211812 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469290 8.228960 7.124393 28 C 10.167527 11.096463 10.839081 9.581545 8.497248 29 C 10.895242 11.921836 11.793653 10.595613 9.433060 30 C 10.339414 11.460217 11.492285 10.391081 9.145836 31 C 8.975847 10.115791 10.201886 9.148842 7.875294 32 H 9.038096 9.613050 9.299431 8.348147 7.687473 33 H 9.095383 10.151505 10.316432 9.440599 8.298582 34 H 5.222337 6.105610 5.921185 4.764073 3.572306 35 H 6.809046 8.077985 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187211 8.812775 7.516660 6.511046 42 H 11.975128 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800203 7.975528 8.298649 7.513068 6.253814 45 H 5.387977 6.442665 6.650926 5.853932 4.671866 46 H 6.405685 7.389108 7.279685 6.133611 4.911914 47 H 6.747353 7.898611 8.070645 7.123007 5.823589 48 H 7.807942 8.906281 8.912274 7.802879 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137271 5.033449 5.599907 6.218225 6.294827 33 H 3.331188 4.159323 4.558569 4.299040 3.487300 34 H 3.189996 3.604749 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307045 9.583872 9.977578 9.129077 37 H 8.385499 9.232229 10.594551 11.206643 10.528680 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172409 8.265987 9.571936 10.681426 10.616890 40 H 5.888071 6.165051 7.521651 8.513250 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662859 6.124074 5.460021 46 H 3.367960 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317579 5.221535 0.000000 35 H 2.806974 7.024716 4.436372 3.509413 0.000000 36 H 7.768308 9.359236 8.087269 5.301960 5.188678 37 H 9.148132 9.514217 9.191476 5.773450 6.829424 38 H 11.056753 10.465510 10.980448 7.143299 8.951946 39 H 9.446262 8.324582 9.793612 5.017470 8.071791 40 H 7.105984 7.098513 7.729708 2.723038 5.608295 41 H 3.368773 4.893384 4.849413 3.167185 4.476708 42 H 3.388084 6.892948 5.063732 6.928185 6.006461 43 H 2.136554 7.015329 3.761918 6.552818 4.547227 44 H 2.960302 5.170437 2.563786 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338787 7.413631 6.377344 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170199 7.589855 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673304 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448320 5.499926 42 H 11.038927 12.289241 14.000288 11.671774 9.542824 43 H 9.615556 11.148971 13.137814 11.564775 9.231447 44 H 5.563128 6.821616 8.796153 8.043353 5.808981 45 H 4.830383 5.587911 7.306131 6.369219 4.284228 46 H 5.851982 6.835933 8.407982 6.369377 4.053433 47 H 5.453083 6.920831 8.816593 7.552852 5.192764 48 H 6.739348 8.086655 9.892514 8.071554 5.697261 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132355 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793385 4.918254 48 H 3.442179 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850370716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2726 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3445. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2591 2472. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000712 -0.000000361 0.000001499 2 9 -0.000001444 0.000000163 0.000001367 3 9 -0.000002747 0.000000786 -0.000000885 4 8 -0.000000452 0.000000188 -0.000000422 5 7 -0.000000497 0.000000065 -0.000000003 6 7 -0.000000186 0.000000173 -0.000000651 7 7 -0.000000903 0.000000281 -0.000000383 8 7 0.000000551 -0.000000168 0.000000177 9 7 0.000003434 -0.000000400 -0.000002161 10 6 -0.000000723 0.000000348 -0.000000978 11 6 -0.000000819 0.000000239 0.000000113 12 6 -0.000000310 -0.000000074 0.000000262 13 6 -0.000000601 0.000000117 0.000000160 14 6 -0.000000565 -0.000000048 0.000000798 15 6 -0.000000808 0.000000111 0.000000659 16 6 0.000000240 -0.000000186 0.000000786 17 6 0.000001246 -0.000000500 0.000001073 18 6 0.000001273 -0.000000287 0.000000348 19 6 0.000003342 -0.000000554 -0.000001507 20 6 0.000001743 -0.000000367 -0.000000090 21 6 0.000002428 -0.000000606 0.000000243 22 6 0.000003050 -0.000000641 -0.000000532 23 6 0.000002556 -0.000000342 -0.000001174 24 6 0.000002009 -0.000000285 -0.000001112 25 6 0.000001740 -0.000000318 -0.000000831 26 6 -0.000001420 0.000000231 0.000000236 27 6 -0.000001681 0.000000445 -0.000000400 28 6 -0.000002458 0.000000621 -0.000000392 29 6 -0.000002726 0.000000564 0.000000213 30 6 -0.000002323 0.000000404 0.000000685 31 6 -0.000001649 0.000000268 0.000000688 32 1 -0.000000562 0.000000332 -0.000001422 33 1 -0.000001195 0.000000161 0.000000548 34 1 -0.000000022 0.000000045 -0.000000391 35 1 -0.000000664 -0.000000049 0.000001211 36 1 0.000001813 -0.000000635 0.000001375 37 1 0.000002530 -0.000000640 0.000000500 38 1 0.000003384 -0.000000698 -0.000000389 39 1 0.000001877 -0.000000131 -0.000001783 40 1 0.000001024 -0.000000079 -0.000000894 41 1 -0.000001494 0.000000478 -0.000000809 42 1 -0.000003258 0.000000702 0.000000205 43 1 -0.000002621 0.000000407 0.000001202 44 1 -0.000000303 -0.000000045 0.000000848 45 1 0.000000285 -0.000000077 0.000000275 46 1 -0.000000696 0.000000139 0.000000130 47 1 -0.000000732 0.000000002 0.000000996 48 1 -0.000001377 0.000000220 0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003434 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000033 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 53 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 151 DE= 3.55D-11 DEPred=-1.33D-12 R=-2.66D+01 Trust test=-2.66D+01 RLast= 1.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 ITU= 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00219 0.00311 0.00577 0.00614 Eigenvalues --- 0.00709 0.00804 0.00957 0.01302 0.01488 Eigenvalues --- 0.01760 0.01858 0.01874 0.01948 0.01995 Eigenvalues --- 0.02050 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02195 0.02206 0.02207 0.02217 0.02229 Eigenvalues --- 0.02240 0.02251 0.02271 0.02336 0.02429 Eigenvalues --- 0.02646 0.02961 0.03808 0.04376 0.04582 Eigenvalues --- 0.04978 0.05246 0.05288 0.05410 0.05597 Eigenvalues --- 0.05648 0.05836 0.06503 0.06881 0.07047 Eigenvalues --- 0.07798 0.08178 0.08618 0.09132 0.12359 Eigenvalues --- 0.12820 0.14772 0.15131 0.15400 0.15677 Eigenvalues --- 0.15854 0.15917 0.15981 0.15997 0.16013 Eigenvalues --- 0.16027 0.16054 0.16302 0.16403 0.17868 Eigenvalues --- 0.19091 0.19286 0.20347 0.20577 0.21477 Eigenvalues --- 0.21835 0.22180 0.22722 0.23051 0.23251 Eigenvalues --- 0.23547 0.23967 0.24654 0.24946 0.24984 Eigenvalues --- 0.25129 0.25313 0.26049 0.26539 0.27014 Eigenvalues --- 0.28411 0.28655 0.30193 0.30405 0.31329 Eigenvalues --- 0.32422 0.33527 0.33889 0.34414 0.34486 Eigenvalues --- 0.34580 0.34710 0.34795 0.35051 0.35330 Eigenvalues --- 0.35400 0.35456 0.35521 0.35525 0.35544 Eigenvalues --- 0.35961 0.36004 0.36160 0.36668 0.37028 Eigenvalues --- 0.37966 0.39238 0.40071 0.41700 0.42170 Eigenvalues --- 0.42550 0.43323 0.44233 0.45355 0.45620 Eigenvalues --- 0.45883 0.46659 0.47074 0.47208 0.48226 Eigenvalues --- 0.48917 0.49460 0.49600 0.49837 0.50484 Eigenvalues --- 0.51613 0.51945 0.53083 0.54542 0.57250 Eigenvalues --- 0.61937 0.62915 1.27462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-9.52295177D-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= 1.66776267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000450 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76613 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.018161D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119137 6.732516 2 9 0 -1.803772 10.940496 2.996054 3 9 0 2.389826 9.349991 -0.061227 4 8 0 1.184742 8.320880 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051874 5.318092 7 7 0 2.220249 12.969415 4.100027 8 7 0 -0.463668 7.306939 6.529713 9 7 0 3.539811 3.964054 12.103403 10 6 0 3.003850 12.093691 4.783390 11 6 0 1.024064 12.419381 4.223707 12 6 0 0.045831 10.324105 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270196 7.079252 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157585 7.392679 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790180 4.486670 11.374266 20 6 0 0.071712 6.376192 8.740875 21 6 0 -0.238646 6.219871 10.101287 22 6 0 0.645794 5.601358 10.966849 23 6 0 1.875802 5.122807 10.486942 24 6 0 2.198798 5.276645 9.130310 25 6 0 1.304632 5.896009 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988596 28 6 0 1.342939 9.736413 0.693249 29 6 0 0.407535 10.602376 0.147271 30 6 0 -0.664469 10.996176 0.941097 31 6 0 -0.760944 10.509902 2.234352 32 1 0 4.070347 12.227336 4.902231 33 1 0 0.090703 12.798654 3.829359 34 1 0 1.032281 7.882793 5.316702 35 1 0 -2.099169 8.953715 4.149172 36 1 0 -2.714833 7.264417 9.016370 37 1 0 -1.179102 6.595642 10.492200 38 1 0 0.396905 5.487936 12.016530 39 1 0 3.148575 4.907461 8.758166 40 1 0 1.552449 6.009483 7.223282 41 1 0 1.997058 8.581103 2.381972 42 1 0 0.521069 10.960455 -0.869284 43 1 0 -1.421841 11.678355 0.572187 44 1 0 -0.907440 10.855144 5.170802 45 1 0 0.181783 9.945577 6.231837 46 1 0 -0.407544 6.442085 3.701685 47 1 0 -2.179268 6.492772 3.644794 48 1 0 -1.228695 7.381412 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235446 4.791636 0.000000 5 N 5.390531 3.511871 5.527332 3.005356 0.000000 6 N 6.195254 4.786568 5.642125 3.102068 1.358620 7 N 7.521481 4.639828 5.517701 4.776116 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655766 13.353240 9.107035 10.522618 10 C 7.371357 5.257153 5.601360 4.200873 2.081944 11 C 6.333111 3.419194 5.444917 4.108494 1.349967 12 C 3.972753 2.954428 5.855869 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767843 3.929562 5.584691 2.916127 5.039250 16 C 1.743192 4.193255 7.170871 2.972288 4.316165 17 C 1.712778 6.225655 9.545144 5.027332 5.968515 18 C 2.547732 6.283743 8.836650 4.141416 5.495395 19 C 8.185857 11.530425 12.433128 8.066908 9.504882 20 C 3.980545 7.573195 9.575706 4.831142 6.284405 21 C 4.689027 8.672846 10.953685 6.185118 7.344653 22 C 6.064041 9.901532 11.777622 7.072150 8.287486 23 C 6.766773 10.173405 11.375288 6.857110 8.319872 24 C 6.303005 9.258989 10.055496 5.665710 7.401316 25 C 4.991267 7.934450 9.086665 4.519700 6.333488 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626859 2.350610 2.642181 3.596462 28 C 7.550394 4.080994 1.347045 4.027777 4.537798 29 C 7.772226 3.622122 2.354021 4.941210 4.900574 30 C 6.839014 2.350311 3.611551 4.792171 4.388054 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287191 6.308307 5.978225 4.876679 3.123476 33 H 6.261984 2.781399 5.684708 4.652533 2.134586 34 H 4.176944 4.772646 5.737396 0.973540 3.421777 35 H 2.827727 2.316083 6.167299 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089029 6.869034 37 H 4.402770 8.686781 11.475998 6.703904 7.605726 38 H 6.756449 10.767654 12.835865 8.107758 9.165112 39 H 7.133432 9.701813 9.904215 5.828865 7.706014 40 H 4.942602 7.310853 8.057560 3.620667 5.761751 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803280 4.510668 2.595920 5.984756 5.857772 43 H 7.264571 2.562312 4.511242 5.760903 5.065350 44 H 3.722409 2.353767 6.364871 3.362122 2.057698 45 H 3.608894 3.924612 6.695733 2.604274 2.064520 46 H 4.261738 4.762674 5.517310 2.577103 5.221341 47 H 3.561548 4.510445 6.540254 3.914635 5.947737 48 H 4.657979 3.647272 4.821306 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856034 6.720894 0.000000 9 N 9.880382 12.119893 7.633397 0.000000 10 C 1.326660 1.359378 6.163304 10.952663 0.000000 11 C 2.215242 1.322381 5.802419 11.828404 2.082995 12 C 2.447473 3.601515 3.330016 10.004797 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695357 6.873499 3.149658 10.342603 6.713840 16 C 4.969039 6.487230 1.306935 8.894886 6.191883 17 C 6.459077 8.140167 2.311142 7.761824 7.729000 18 C 5.744221 7.660536 1.378913 6.863048 7.061681 19 C 8.941314 11.189117 6.481600 1.169066 10.067376 20 C 6.237572 8.344116 2.458080 5.399326 7.546451 21 C 7.286042 9.360429 3.740119 4.834658 8.561283 22 C 8.038986 10.194136 4.881402 3.513951 9.270705 23 C 7.881967 10.123269 5.089520 2.593180 9.077236 24 C 6.922372 9.191459 4.239567 3.515749 8.125019 25 C 6.039188 8.263497 2.856005 4.837379 7.312742 26 C 3.643246 4.128040 4.446671 11.409489 4.248031 27 C 3.952120 4.385783 5.226629 11.642114 4.357478 28 C 4.918928 4.777876 6.574989 12.974513 5.004462 29 C 5.552610 4.951068 7.235638 14.029524 5.518919 30 C 5.332184 4.711063 6.699509 13.846436 5.424420 31 C 4.435199 4.291557 5.366327 12.599317 4.814526 32 H 2.100168 2.148738 6.885949 10.973613 1.081388 33 H 3.241929 2.153459 6.144768 12.585957 3.145405 34 H 3.443892 5.363328 2.010191 8.228216 4.680082 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347319 9.004025 3.354551 7.716394 8.599031 37 H 7.700596 9.645748 4.088899 5.638206 8.961928 38 H 8.930878 11.043919 5.844187 3.493940 10.136591 39 H 7.083648 9.357091 4.875633 3.497670 8.213507 40 H 5.453521 7.657763 2.495829 5.652341 6.713958 41 H 3.856479 4.717924 4.988228 10.872141 4.372495 42 H 6.461342 5.622915 8.310417 15.045033 6.277033 43 H 6.113333 5.232333 7.451140 14.734225 6.123192 44 H 3.296974 3.924174 3.825354 10.739000 4.120956 45 H 2.625371 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047695 2.957848 9.607867 6.689420 47 H 6.661498 7.842824 3.453825 10.519047 7.715660 48 H 5.895608 6.772262 4.157422 11.301404 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563971 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910350 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790985 3.907863 4.701208 18 C 6.752525 4.300294 4.268138 3.664742 4.344841 19 C 10.824858 8.918110 8.954649 8.915428 9.236510 20 C 7.604729 5.292655 5.291704 4.925258 5.461590 21 C 8.635641 6.386921 6.566386 6.147953 6.742718 22 C 9.596795 7.465776 7.634574 7.344875 7.855236 23 C 9.653680 7.627992 7.656015 7.542656 7.914031 24 C 8.744908 6.740534 6.597702 6.588671 6.859729 25 C 7.683106 5.526185 5.331795 5.225053 5.556331 26 C 3.246002 2.521869 1.519405 2.531644 3.014471 27 C 3.883237 3.605630 2.533142 3.606132 3.647278 28 C 4.445687 4.741536 3.805401 4.755037 4.661642 29 C 4.505435 5.089123 4.347359 5.119208 5.140531 30 C 3.956285 4.385211 3.843009 4.429215 4.714280 31 C 3.284798 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666405 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970108 5.605943 5.843114 4.944191 5.711595 37 H 8.835377 6.575814 6.874485 6.320231 7.015886 38 H 10.448270 8.352274 8.609773 8.280079 8.829041 39 H 9.027946 7.177379 6.926028 7.062039 7.208185 40 H 7.096720 4.991542 4.581048 4.591885 4.798157 41 H 4.367045 3.856999 2.731054 3.843269 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107951 43 H 4.457037 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170815 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735016 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499013 3.714600 1.404094 22 C 5.977690 4.391885 3.769426 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424115 2.806148 24 C 5.537403 4.951561 3.761030 2.451353 2.425935 25 C 4.153572 3.775848 2.485084 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587200 10.638898 7.431945 28 C 6.124172 8.520644 7.937115 11.989096 8.813137 29 C 6.565298 8.951098 8.559979 13.004778 9.582454 30 C 5.851571 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507729 7.753432 32 H 7.057046 8.507907 7.740650 10.170741 8.059787 33 H 5.518748 7.246700 7.083314 11.545643 8.085256 34 H 2.499448 4.261479 3.254188 7.163654 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695620 36 H 3.489107 1.080449 2.218592 6.601570 2.937630 37 H 4.833330 2.705003 2.725786 4.580503 2.163292 38 H 6.867835 5.049307 4.643883 2.672602 3.409496 39 H 6.178502 5.896210 4.631603 2.673853 3.409481 40 H 3.770204 4.055316 2.686400 4.591470 2.151778 41 H 4.905263 7.166947 6.337468 9.912355 7.000303 42 H 7.629593 10.017275 9.638269 14.034360 10.657042 43 H 6.491892 8.693152 8.630864 13.643547 9.852467 44 H 3.087392 4.704213 4.657571 9.628750 5.810781 45 H 2.635486 3.934287 3.485103 7.940276 4.364389 46 H 2.767035 4.827865 4.182985 8.539179 5.062358 47 H 2.709160 4.544882 4.408954 9.405562 5.572301 48 H 3.437284 5.731460 5.399260 10.211815 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729250 27 C 8.786545 9.710290 9.469292 8.228961 7.124394 28 C 10.167529 11.096465 10.839083 9.581546 8.497249 29 C 10.895243 11.921837 11.793653 10.595613 9.433060 30 C 10.339415 11.460216 11.492284 10.391080 9.145836 31 C 8.975847 10.115790 10.201885 9.148841 7.875293 32 H 9.038100 9.613051 9.299428 8.348141 7.687469 33 H 9.095380 10.151500 10.316424 9.440591 8.298575 34 H 5.222339 6.105611 5.921185 4.764072 3.572305 35 H 6.809047 8.077985 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274752 5.301697 4.310591 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146581 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376253 9.187214 8.812777 7.516662 6.511048 42 H 11.975129 12.993441 12.840455 11.623784 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800201 7.975523 8.298643 7.513061 6.253808 45 H 5.387976 6.442661 6.650919 5.853924 4.671859 46 H 6.405686 7.389110 7.279689 6.133616 4.911918 47 H 6.747354 7.898613 8.070649 7.123013 5.823594 48 H 7.807942 8.906282 8.912277 7.802883 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137271 5.033451 5.599909 6.218225 6.294825 33 H 3.331190 4.159327 4.558574 4.299045 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256385 8.307047 9.583872 9.977578 9.129077 37 H 8.385501 9.232232 10.594554 11.206645 10.528681 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172407 8.265988 9.571937 10.681426 10.616889 40 H 5.888069 6.165051 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662861 6.124075 5.460022 46 H 3.367960 3.681515 4.792439 5.532290 5.331660 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901838 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317582 5.221537 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768309 9.359240 8.087267 5.301962 5.188678 37 H 9.148133 9.514224 9.191475 5.773453 6.829424 38 H 11.056752 10.465513 10.980443 7.143301 8.951946 39 H 9.446260 8.324571 9.793603 5.017467 8.071791 40 H 7.105982 7.098506 7.729700 2.723035 5.608295 41 H 3.368773 4.893388 4.849418 3.167186 4.476708 42 H 3.388084 6.892949 5.063737 6.928185 6.006459 43 H 2.136554 7.015326 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411618 3.244076 46 H 4.338789 7.413632 6.377344 2.599426 3.061066 47 H 4.487574 8.574618 6.704550 3.878335 2.513375 48 H 3.170201 7.589855 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324671 4.958388 4.304135 0.000000 40 H 4.795803 4.300091 4.958076 2.473446 0.000000 41 H 8.243228 8.933412 10.244652 7.448321 5.499927 42 H 11.038927 12.289243 14.000289 11.671774 9.542824 43 H 9.615555 11.148971 13.137813 11.564773 9.231446 44 H 5.563127 6.821616 8.796150 8.043344 5.808973 45 H 4.830385 5.587912 7.306129 6.369208 4.284219 46 H 5.851982 6.835933 8.407984 6.369384 4.053439 47 H 5.453081 6.920829 8.816594 7.552860 5.192770 48 H 6.739348 8.086655 9.892515 8.071559 5.697266 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469729 7.181296 6.132355 1.771868 0.000000 46 H 3.478383 6.493977 6.183937 4.677958 4.361586 47 H 4.837101 6.901370 6.074939 4.793385 4.918254 48 H 3.442177 5.181586 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420620 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849315789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 18. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2634 41. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 18. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1275 225. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000582 -0.000000413 0.000001529 2 9 -0.000001297 0.000000037 0.000001225 3 9 -0.000002706 0.000000734 -0.000000933 4 8 -0.000000474 0.000000156 -0.000000446 5 7 -0.000000430 0.000000170 -0.000000133 6 7 -0.000000332 0.000000195 -0.000000789 7 7 -0.000001099 0.000000273 -0.000000460 8 7 0.000000698 -0.000000212 0.000000354 9 7 0.000003704 -0.000000556 -0.000001948 10 6 -0.000000481 0.000000221 -0.000000819 11 6 -0.000000997 0.000000181 0.000000052 12 6 -0.000000229 0.000000081 0.000000425 13 6 -0.000000724 0.000000098 0.000000246 14 6 -0.000000401 0.000000057 0.000000686 15 6 -0.000000879 0.000000066 0.000000578 16 6 0.000000200 -0.000000158 0.000000780 17 6 0.000001505 -0.000000472 0.000001078 18 6 0.000001254 -0.000000429 0.000000523 19 6 0.000003017 -0.000000378 -0.000001741 20 6 0.000001754 -0.000000387 -0.000000135 21 6 0.000002389 -0.000000486 -0.000000182 22 6 0.000002743 -0.000000522 -0.000000415 23 6 0.000002832 -0.000000514 -0.000001070 24 6 0.000002051 -0.000000234 -0.000001397 25 6 0.000001384 -0.000000142 -0.000000711 26 6 -0.000001373 0.000000346 0.000000170 27 6 -0.000001789 0.000000463 -0.000000327 28 6 -0.000002356 0.000000581 -0.000000307 29 6 -0.000002743 0.000000606 0.000000179 30 6 -0.000002437 0.000000438 0.000000820 31 6 -0.000001771 0.000000260 0.000000826 32 1 -0.000000542 0.000000362 -0.000001378 33 1 -0.000001033 0.000000138 0.000000643 34 1 -0.000000021 0.000000096 -0.000000420 35 1 -0.000000661 -0.000000045 0.000001234 36 1 0.000001843 -0.000000615 0.000001293 37 1 0.000002652 -0.000000697 0.000000516 38 1 0.000003412 -0.000000720 -0.000000328 39 1 0.000001878 -0.000000154 -0.000001755 40 1 0.000001059 -0.000000115 -0.000000824 41 1 -0.000001497 0.000000452 -0.000000790 42 1 -0.000003249 0.000000719 0.000000142 43 1 -0.000002599 0.000000392 0.000001194 44 1 -0.000000317 -0.000000090 0.000000862 45 1 0.000000244 -0.000000115 0.000000176 46 1 -0.000000685 0.000000126 0.000000131 47 1 -0.000000709 0.000000007 0.000000992 48 1 -0.000001369 0.000000201 0.000000655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003704 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000038 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 54 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 152 DE= -2.46D-11 DEPred=-1.02D-12 R= 2.41D+01 Trust test= 2.41D+01 RLast= 1.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 ITU= 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00219 0.00313 0.00577 0.00613 Eigenvalues --- 0.00708 0.00803 0.00953 0.01292 0.01488 Eigenvalues --- 0.01759 0.01858 0.01875 0.01948 0.01994 Eigenvalues --- 0.02050 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02195 0.02206 0.02207 0.02217 0.02229 Eigenvalues --- 0.02240 0.02251 0.02272 0.02333 0.02429 Eigenvalues --- 0.02642 0.02961 0.03810 0.04380 0.04583 Eigenvalues --- 0.04980 0.05245 0.05288 0.05410 0.05596 Eigenvalues --- 0.05647 0.05837 0.06505 0.06880 0.07069 Eigenvalues --- 0.07791 0.08188 0.08613 0.09133 0.12355 Eigenvalues --- 0.12825 0.14771 0.15121 0.15402 0.15681 Eigenvalues --- 0.15853 0.15916 0.15977 0.15998 0.16012 Eigenvalues --- 0.16025 0.16055 0.16302 0.16402 0.17878 Eigenvalues --- 0.19141 0.19284 0.20350 0.20577 0.21478 Eigenvalues --- 0.21825 0.22176 0.22714 0.23049 0.23258 Eigenvalues --- 0.23553 0.23968 0.24678 0.24945 0.24985 Eigenvalues --- 0.25127 0.25310 0.26046 0.26544 0.27016 Eigenvalues --- 0.28463 0.28698 0.30205 0.30404 0.31370 Eigenvalues --- 0.32393 0.33528 0.33899 0.34417 0.34487 Eigenvalues --- 0.34578 0.34708 0.34789 0.35076 0.35329 Eigenvalues --- 0.35398 0.35461 0.35521 0.35525 0.35545 Eigenvalues --- 0.35970 0.36006 0.36171 0.36661 0.37033 Eigenvalues --- 0.37973 0.39242 0.40153 0.41606 0.42156 Eigenvalues --- 0.42542 0.43332 0.44234 0.45356 0.45637 Eigenvalues --- 0.45921 0.46660 0.47086 0.47215 0.48231 Eigenvalues --- 0.48927 0.49451 0.49604 0.49862 0.50456 Eigenvalues --- 0.51616 0.51950 0.53080 0.54543 0.57232 Eigenvalues --- 0.61945 0.62912 1.27458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.19511745D-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= 1.66746539D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000434 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 -0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76613 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 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0.00000 -3.12288 D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.151730D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119139 6.732518 2 9 0 -1.803776 10.940491 2.996050 3 9 0 2.389831 9.349993 -0.061223 4 8 0 1.184742 8.320884 4.460774 5 7 0 1.092980 11.284486 4.951488 6 7 0 2.380358 11.051878 5.318092 7 7 0 2.220247 12.969416 4.100023 8 7 0 -0.463666 7.306941 6.529714 9 7 0 3.539809 3.964044 12.103398 10 6 0 3.003847 12.093694 4.783390 11 6 0 1.024062 12.419382 4.223703 12 6 0 0.045828 10.324109 5.215891 13 6 0 0.056653 9.131727 4.223251 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270194 7.079251 3.493596 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392683 8.099642 18 6 0 -0.862687 7.023908 7.818930 19 6 0 2.790178 4.486662 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645796 5.601359 10.966849 23 6 0 1.875801 5.122803 10.486940 24 6 0 2.198796 5.276639 9.130308 25 6 0 1.304630 5.896005 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988599 28 6 0 1.342942 9.736414 0.693252 29 6 0 0.407538 10.602375 0.147272 30 6 0 -0.664470 10.996172 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070344 12.227340 4.902232 33 1 0 0.090701 12.798655 3.829353 34 1 0 1.032282 7.882798 5.316705 35 1 0 -2.099169 8.953713 4.149173 36 1 0 -2.714830 7.264421 9.016372 37 1 0 -1.179097 6.595650 10.492202 38 1 0 0.396908 5.487939 12.016531 39 1 0 3.148569 4.907449 8.758162 40 1 0 1.552446 6.009477 7.223281 41 1 0 1.997060 8.581107 2.381977 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421842 11.678350 0.572183 44 1 0 -0.907443 10.855146 5.170799 45 1 0 0.181779 9.945582 6.231837 46 1 0 -0.407541 6.442086 3.701687 47 1 0 -2.179265 6.492770 3.644796 48 1 0 -1.228693 7.381411 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390530 3.511874 5.527329 3.005355 0.000000 6 N 6.195252 4.786571 5.642122 3.102067 1.358620 7 N 7.521480 4.639833 5.517694 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353236 9.107035 10.522626 10 C 7.371356 5.257157 5.601356 4.200872 2.081944 11 C 6.333111 3.419199 5.444912 4.108493 1.349967 12 C 3.972752 2.954429 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883449 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193254 7.170870 2.972287 4.316165 17 C 1.712778 6.225654 9.545143 5.027331 5.968514 18 C 2.547732 6.283743 8.836649 4.141416 5.495396 19 C 8.185856 11.530428 12.433125 8.066908 9.504889 20 C 3.980545 7.573195 9.575704 4.831141 6.284408 21 C 4.689027 8.672846 10.953683 6.185116 7.344654 22 C 6.064040 9.901534 11.777619 7.072149 8.287489 23 C 6.766773 10.173407 11.375285 6.857110 8.319878 24 C 6.303004 9.258991 10.055494 5.665711 7.401324 25 C 4.991266 7.934452 9.086664 4.519701 6.333495 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772226 3.622122 2.354022 4.941210 4.900572 30 C 6.839014 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287189 6.308312 5.978222 4.876678 3.123476 33 H 6.261985 2.781404 5.684703 4.652532 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316081 6.167301 3.358816 4.033116 36 H 2.444855 7.112509 10.621201 6.089027 6.869033 37 H 4.402770 8.686781 11.475994 6.703901 7.605723 38 H 6.756448 10.767656 12.835862 8.107757 9.165113 39 H 7.133431 9.701817 9.904213 5.828867 7.706024 40 H 4.942601 7.310855 8.057559 3.620670 5.761759 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803280 4.510668 2.595920 5.984756 5.857769 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722409 2.353769 6.364870 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762672 5.517310 2.577103 5.221341 47 H 3.561550 4.510442 6.540256 3.914635 5.947736 48 H 4.657980 3.647269 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880389 12.119901 7.633395 0.000000 10 C 1.326660 1.359378 6.163304 10.952671 0.000000 11 C 2.215242 1.322381 5.802421 11.828412 2.082996 12 C 2.447473 3.601515 3.330018 10.004803 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342598 6.713839 16 C 4.969038 6.487230 1.306935 8.894885 6.191882 17 C 6.459074 8.140166 2.311142 7.761824 7.728997 18 C 5.744220 7.660536 1.378913 6.863047 7.061680 19 C 8.941320 11.189124 6.481599 1.169066 10.067383 20 C 6.237573 8.344118 2.458080 5.399326 7.546451 21 C 7.286040 9.360429 3.740119 4.834659 8.561282 22 C 8.038987 10.194139 4.881402 3.513952 9.270706 23 C 7.881973 10.123275 5.089519 2.593180 9.077241 24 C 6.922380 9.191467 4.239566 3.515748 8.125027 25 C 6.039194 8.263503 2.856004 4.837378 7.312748 26 C 3.643245 4.128038 4.446671 11.409489 4.248030 27 C 3.952117 4.385779 5.226628 11.642113 4.357475 28 C 4.918925 4.777871 6.574988 12.974511 5.004458 29 C 5.552608 4.951065 7.235638 14.029523 5.518917 30 C 5.332184 4.711062 6.699509 13.846436 5.424420 31 C 4.435200 4.291558 5.366327 12.599318 4.814527 32 H 2.100168 2.148739 6.885948 10.973619 1.081388 33 H 3.241929 2.153459 6.144770 12.585965 3.145405 34 H 3.443889 5.363325 2.010191 8.228216 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347316 9.004024 3.354551 7.716394 8.599029 37 H 7.700591 9.645745 4.088898 5.638207 8.961923 38 H 8.930877 11.043920 5.844187 3.493942 10.136591 39 H 7.083659 9.357102 4.875632 3.497669 8.213518 40 H 5.453530 7.657771 2.495828 5.652341 6.713966 41 H 3.856475 4.717918 4.988226 10.872138 4.372490 42 H 6.461341 5.622911 8.310417 15.045032 6.277031 43 H 6.113334 5.232334 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825357 10.739007 4.120956 45 H 2.625370 4.224163 2.732720 9.029418 3.830986 46 H 5.624529 7.047693 2.957848 9.607862 6.689419 47 H 6.661497 7.842824 3.453825 10.519041 7.715660 48 H 5.895607 6.772261 4.157421 11.301400 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790984 3.907863 4.701209 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824866 8.918116 8.954651 8.915427 9.236506 20 C 7.604732 5.292658 5.291704 4.925257 5.461589 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596799 7.465779 7.634574 7.344874 7.855234 23 C 9.653687 7.627998 7.656016 7.542655 7.914028 24 C 8.744916 6.740541 6.597704 6.588671 6.859725 25 C 7.683112 5.526190 5.331796 5.225052 5.556327 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661644 29 C 4.505431 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385210 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970108 5.605942 5.843112 4.944191 5.711596 37 H 8.835375 6.575813 6.874483 6.320230 7.015887 38 H 10.448273 8.352276 8.609773 8.280079 8.829039 39 H 9.027956 7.177387 6.926030 7.062037 7.208179 40 H 7.096728 4.991549 4.581051 4.591884 4.798152 41 H 4.367040 3.856997 2.731054 3.843269 3.763803 42 H 5.321652 6.136785 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775847 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343489 6.781644 27 C 4.873576 7.236565 6.587199 10.638897 7.431943 28 C 6.124172 8.520644 7.937114 11.989095 8.813136 29 C 6.565298 8.951098 8.559978 13.004778 9.582454 30 C 5.851571 8.152259 7.944985 12.773383 9.095205 31 C 4.507566 6.787435 6.584072 11.507731 7.753433 32 H 7.057045 8.507903 7.740648 10.170747 8.059787 33 H 5.518749 7.246702 7.083316 11.545651 8.085260 34 H 2.499448 4.261478 3.254187 7.163655 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833329 2.705003 2.725785 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672603 3.409496 39 H 6.178500 5.896209 4.631602 2.673853 3.409480 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912352 7.000301 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693152 8.630864 13.643548 9.852467 44 H 3.087394 4.704214 4.657573 9.628757 5.810784 45 H 2.635486 3.934286 3.485104 7.940283 4.364393 46 H 2.767035 4.827866 4.182985 8.539175 5.062356 47 H 2.709160 4.544883 4.408954 9.405556 5.572300 48 H 3.437284 5.731460 5.399260 10.211812 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469291 8.228961 7.124394 28 C 10.167527 11.096464 10.839081 9.581545 8.497249 29 C 10.895242 11.921836 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492285 10.391081 9.145836 31 C 8.975846 10.115791 10.201886 9.148842 7.875294 32 H 9.038097 9.613050 9.299432 8.348148 7.687474 33 H 9.095382 10.151505 10.316431 9.440599 8.298581 34 H 5.222337 6.105610 5.921185 4.764073 3.572306 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187211 8.812775 7.516660 6.511047 42 H 11.975128 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800203 7.975527 8.298649 7.513067 6.253813 45 H 5.387977 6.442664 6.650925 5.853932 4.671866 46 H 6.405685 7.389108 7.279685 6.133611 4.911914 47 H 6.747353 7.898611 8.070645 7.123007 5.823589 48 H 7.807941 8.906281 8.912274 7.802879 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137271 5.033449 5.599906 6.218224 6.294827 33 H 3.331188 4.159323 4.558569 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307045 9.583872 9.977578 9.129077 37 H 8.385499 9.232229 10.594551 11.206643 10.528680 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172409 8.265988 9.571937 10.681426 10.616890 40 H 5.888071 6.165052 7.521651 8.513250 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662859 6.124074 5.460021 46 H 3.367960 3.681516 4.792439 5.532290 5.331659 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317579 5.221536 0.000000 35 H 2.806974 7.024716 4.436371 3.509413 0.000000 36 H 7.768308 9.359236 8.087269 5.301960 5.188678 37 H 9.148132 9.514218 9.191475 5.773450 6.829423 38 H 11.056752 10.465511 10.980447 7.143299 8.951946 39 H 9.446262 8.324582 9.793612 5.017469 8.071790 40 H 7.105984 7.098514 7.729707 2.723038 5.608294 41 H 3.368773 4.893384 4.849414 3.167185 4.476708 42 H 3.388084 6.892948 5.063733 6.928185 6.006461 43 H 2.136554 7.015328 3.761918 6.552818 4.547226 44 H 2.960302 5.170437 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338788 7.413631 6.377344 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170200 7.589855 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795801 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448320 5.499926 42 H 11.038927 12.289241 14.000288 11.671774 9.542824 43 H 9.615556 11.148971 13.137814 11.564774 9.231447 44 H 5.563128 6.821616 8.796152 8.043352 5.808980 45 H 4.830384 5.587910 7.306131 6.369218 4.284228 46 H 5.851982 6.835933 8.407982 6.369377 4.053433 47 H 5.453082 6.920830 8.816593 7.552852 5.192764 48 H 6.739348 8.086655 9.892513 8.071554 5.697261 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793386 4.918254 48 H 3.442179 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850494327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2262 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2780 2665. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000680 -0.000000364 0.000001531 2 9 -0.000001396 0.000000149 0.000001331 3 9 -0.000002719 0.000000780 -0.000000918 4 8 -0.000000464 0.000000200 -0.000000428 5 7 -0.000000475 0.000000172 -0.000000074 6 7 -0.000000318 0.000000118 -0.000000645 7 7 -0.000000999 0.000000374 -0.000000448 8 7 0.000000587 -0.000000250 0.000000412 9 7 0.000003618 -0.000000532 -0.000001977 10 6 -0.000000634 0.000000310 -0.000000938 11 6 -0.000000834 0.000000047 0.000000230 12 6 -0.000000246 -0.000000021 0.000000244 13 6 -0.000000562 0.000000180 0.000000108 14 6 -0.000000546 -0.000000046 0.000000726 15 6 -0.000000805 0.000000113 0.000000642 16 6 0.000000148 -0.000000123 0.000000680 17 6 0.000001453 -0.000000565 0.000001053 18 6 0.000001272 -0.000000345 0.000000505 19 6 0.000003293 -0.000000516 -0.000001553 20 6 0.000001737 -0.000000373 -0.000000038 21 6 0.000002473 -0.000000526 -0.000000194 22 6 0.000002664 -0.000000473 -0.000000443 23 6 0.000002665 -0.000000406 -0.000001133 24 6 0.000002044 -0.000000216 -0.000001495 25 6 0.000001420 -0.000000197 -0.000000709 26 6 -0.000001378 0.000000234 0.000000151 27 6 -0.000001760 0.000000450 -0.000000312 28 6 -0.000002422 0.000000565 -0.000000324 29 6 -0.000002742 0.000000610 0.000000146 30 6 -0.000002386 0.000000401 0.000000785 31 6 -0.000001654 0.000000238 0.000000739 32 1 -0.000000531 0.000000351 -0.000001428 33 1 -0.000001153 0.000000175 0.000000541 34 1 -0.000000029 0.000000034 -0.000000388 35 1 -0.000000683 -0.000000045 0.000001226 36 1 0.000001835 -0.000000614 0.000001287 37 1 0.000002609 -0.000000690 0.000000547 38 1 0.000003429 -0.000000740 -0.000000308 39 1 0.000001940 -0.000000171 -0.000001737 40 1 0.000001069 -0.000000114 -0.000000836 41 1 -0.000001496 0.000000490 -0.000000824 42 1 -0.000003248 0.000000705 0.000000181 43 1 -0.000002619 0.000000412 0.000001187 44 1 -0.000000310 -0.000000059 0.000000854 45 1 0.000000277 -0.000000084 0.000000286 46 1 -0.000000692 0.000000145 0.000000139 47 1 -0.000000743 -0.000000000 0.000001004 48 1 -0.000001375 0.000000215 0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003618 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000038 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 55 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 153 DE= -9.09D-13 DEPred=-1.15D-12 R= 7.90D-01 Trust test= 7.90D-01 RLast= 1.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 ITU= -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00219 0.00310 0.00577 0.00614 Eigenvalues --- 0.00708 0.00804 0.00958 0.01304 0.01487 Eigenvalues --- 0.01759 0.01858 0.01874 0.01948 0.01995 Eigenvalues --- 0.02050 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02195 0.02206 0.02207 0.02217 0.02229 Eigenvalues --- 0.02240 0.02251 0.02271 0.02335 0.02429 Eigenvalues --- 0.02647 0.02963 0.03807 0.04376 0.04582 Eigenvalues --- 0.04979 0.05245 0.05287 0.05408 0.05596 Eigenvalues --- 0.05646 0.05837 0.06504 0.06886 0.07054 Eigenvalues --- 0.07796 0.08178 0.08619 0.09140 0.12357 Eigenvalues --- 0.12823 0.14770 0.15114 0.15402 0.15681 Eigenvalues --- 0.15854 0.15916 0.15977 0.15997 0.16012 Eigenvalues --- 0.16027 0.16055 0.16302 0.16404 0.17865 Eigenvalues --- 0.19100 0.19290 0.20314 0.20582 0.21477 Eigenvalues --- 0.21827 0.22175 0.22710 0.23049 0.23255 Eigenvalues --- 0.23556 0.23965 0.24638 0.24932 0.24982 Eigenvalues --- 0.25129 0.25313 0.26046 0.26551 0.26987 Eigenvalues --- 0.28444 0.28713 0.30184 0.30404 0.31348 Eigenvalues --- 0.32389 0.33529 0.33892 0.34419 0.34487 Eigenvalues --- 0.34580 0.34703 0.34783 0.35056 0.35329 Eigenvalues --- 0.35397 0.35472 0.35522 0.35527 0.35545 Eigenvalues --- 0.35970 0.36009 0.36156 0.36664 0.37032 Eigenvalues --- 0.37957 0.39256 0.40121 0.41542 0.42187 Eigenvalues --- 0.42582 0.43349 0.44239 0.45366 0.45655 Eigenvalues --- 0.45926 0.46660 0.47096 0.47216 0.48234 Eigenvalues --- 0.48896 0.49480 0.49622 0.49843 0.50429 Eigenvalues --- 0.51609 0.51933 0.53078 0.54546 0.57216 Eigenvalues --- 0.61934 0.62902 1.27426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.24936111D-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= 1.66666501D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000446 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 -0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 0.00000 0.00000 -0.00000 -0.00000 1.92616 A23 1.86419 0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 -0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 -0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 -0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 -0.00000 0.00000 -0.00000 -0.00000 1.98707 A40 2.13953 -0.00000 0.00000 -0.00000 -0.00000 2.13953 A41 2.15658 0.00000 0.00000 0.00000 0.00000 2.15658 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 -0.00000 0.00000 -0.00000 -0.00000 2.10245 A44 2.24841 -0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20323 -0.00000 0.00000 -0.00000 -0.00000 2.20323 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A51 2.11139 0.00000 0.00000 0.00000 0.00000 2.11139 A52 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A53 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A54 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A55 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A56 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A57 2.09630 0.00000 0.00000 -0.00000 -0.00000 2.09630 A58 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A59 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A60 2.09317 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A61 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A62 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A63 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A64 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A68 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A78 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A79 2.12053 -0.00000 0.00000 0.00000 0.00000 2.12053 A80 2.08295 0.00000 0.00000 -0.00000 -0.00000 2.08295 A81 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A82 2.05418 -0.00000 0.00000 -0.00000 -0.00000 2.05418 A83 2.15122 0.00000 0.00000 0.00000 0.00000 2.15122 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12077 -0.00000 0.00000 -0.00000 -0.00000 -3.12078 D5 1.21597 -0.00000 0.00000 0.00000 0.00000 1.21597 D6 -0.88240 0.00000 0.00000 0.00000 0.00000 -0.88239 D7 -2.97685 0.00000 0.00000 0.00000 0.00000 -2.97685 D8 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D9 3.04117 -0.00000 0.00000 -0.00000 -0.00000 3.04117 D10 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D11 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D12 -3.03408 0.00000 0.00000 -0.00000 -0.00000 -3.03408 D13 0.12438 -0.00000 0.00000 -0.00000 -0.00000 0.12438 D14 -1.35391 -0.00000 0.00000 0.00000 0.00000 -1.35391 D15 2.79310 -0.00000 0.00000 0.00000 0.00000 2.79310 D16 0.75410 0.00000 0.00000 0.00000 0.00000 0.75411 D17 1.65460 -0.00000 0.00000 0.00000 0.00000 1.65460 D18 -0.48158 -0.00000 0.00000 0.00000 0.00000 -0.48157 D19 -2.52057 0.00000 0.00000 0.00000 0.00000 -2.52057 D20 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D21 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D22 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D23 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D24 0.00897 0.00000 0.00000 0.00000 0.00000 0.00897 D25 3.13274 0.00000 0.00000 0.00000 0.00000 3.13275 D26 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D27 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D28 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D29 -3.14095 0.00000 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-0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.224848D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119138 6.732516 2 9 0 -1.803771 10.940496 2.996056 3 9 0 2.389825 9.349992 -0.061229 4 8 0 1.184743 8.320880 4.460771 5 7 0 1.092983 11.284483 4.951490 6 7 0 2.380362 11.051874 5.318090 7 7 0 2.220247 12.969417 4.100027 8 7 0 -0.463667 7.306938 6.529713 9 7 0 3.539809 3.964053 12.103405 10 6 0 3.003850 12.093693 4.783389 11 6 0 1.024063 12.419382 4.223709 12 6 0 0.045832 10.324105 5.215891 13 6 0 0.056654 9.131726 4.223249 14 6 0 -1.257233 8.303653 4.407636 15 6 0 -1.270194 7.079251 3.493594 16 6 0 -1.411892 7.883537 5.839436 17 6 0 -2.157584 7.392679 8.099639 18 6 0 -0.862688 7.023906 7.818928 19 6 0 2.790179 4.486669 11.374267 20 6 0 0.071711 6.376193 8.740875 21 6 0 -0.238647 6.219873 10.101287 22 6 0 0.645793 5.601360 10.966850 23 6 0 1.875801 5.122807 10.486942 24 6 0 2.198797 5.276644 9.130311 25 6 0 1.304631 5.896007 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988595 28 6 0 1.342938 9.736414 0.693248 29 6 0 0.407534 10.602377 0.147271 30 6 0 -0.664470 10.996176 0.941097 31 6 0 -0.760944 10.509902 2.234353 32 1 0 4.070347 12.227338 4.902229 33 1 0 0.090701 12.798655 3.829362 34 1 0 1.032283 7.882793 5.316701 35 1 0 -2.099168 8.953714 4.149171 36 1 0 -2.714832 7.264418 9.016369 37 1 0 -1.179102 6.595644 10.492200 38 1 0 0.396904 5.487938 12.016531 39 1 0 3.148573 4.907457 8.758166 40 1 0 1.552449 6.009480 7.223283 41 1 0 1.997058 8.581103 2.381970 42 1 0 0.521067 10.960456 -0.869284 43 1 0 -1.421842 11.678356 0.572188 44 1 0 -0.907439 10.855143 5.170803 45 1 0 0.181785 9.945576 6.231837 46 1 0 -0.407542 6.442084 3.701685 47 1 0 -2.179266 6.492771 3.644794 48 1 0 -1.228694 7.381411 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806422 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669830 4.235445 4.791636 0.000000 5 N 5.390530 3.511870 5.527333 3.005356 0.000000 6 N 6.195254 4.786567 5.642125 3.102069 1.358620 7 N 7.521479 4.639827 5.517704 4.776117 2.198799 8 N 2.566949 5.242648 7.467061 2.832994 4.553548 9 N 9.351854 12.655766 13.353244 9.107037 10.522620 10 C 7.371357 5.257151 5.601361 4.200874 2.081944 11 C 6.333108 3.419193 5.444920 4.108495 1.349967 12 C 3.972752 2.954427 5.855869 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442615 3.834663 15 C 3.767844 3.929563 5.584691 2.916126 5.039250 16 C 1.743192 4.193254 7.170871 2.972289 4.316164 17 C 1.712778 6.225653 9.545144 5.027333 5.968514 18 C 2.547732 6.283742 8.836651 4.141417 5.495395 19 C 8.185857 11.530424 12.433132 8.066909 9.504883 20 C 3.980545 7.573193 9.575708 4.831143 6.284405 21 C 4.689026 8.672843 10.953686 6.185119 7.344652 22 C 6.064040 9.901530 11.777623 7.072151 8.287486 23 C 6.766773 10.173404 11.375291 6.857111 8.319873 24 C 6.303004 9.258988 10.055499 5.665711 7.401317 25 C 4.991266 7.934450 9.086668 4.519702 6.333490 26 C 5.212536 2.375383 3.627741 2.352383 2.869705 27 C 6.393412 3.626858 2.350610 2.642181 3.596462 28 C 7.550393 4.080994 1.347045 4.027777 4.537799 29 C 7.772224 3.622122 2.354021 4.941210 4.900574 30 C 6.839012 2.350311 3.611551 4.792171 4.388053 31 C 5.521166 1.361283 4.067239 3.678920 3.379328 32 H 8.287191 6.308305 5.978226 4.876680 3.123476 33 H 6.261981 2.781398 5.684712 4.652534 2.134586 34 H 4.176944 4.772645 5.737397 0.973540 3.421777 35 H 2.827726 2.316083 6.167298 3.358816 4.033116 36 H 2.444854 7.112507 10.621202 6.089029 6.869033 37 H 4.402769 8.686778 11.475998 6.703904 7.605724 38 H 6.756448 10.767652 12.835867 8.107759 9.165111 39 H 7.133432 9.701814 9.904219 5.828867 7.706016 40 H 4.942602 7.310853 8.057563 3.620669 5.761753 41 H 6.559473 4.515544 2.591270 2.246994 3.837713 42 H 8.803278 4.510668 2.595920 5.984756 5.857772 43 H 7.264569 2.562312 4.511242 5.760903 5.065349 44 H 3.722407 2.353767 6.364872 3.362122 2.057698 45 H 3.608894 3.924612 6.695733 2.604273 2.064520 46 H 4.261738 4.762675 5.517310 2.577102 5.221342 47 H 3.561549 4.510446 6.540253 3.914634 5.947737 48 H 4.657979 3.647274 4.821305 3.282497 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856035 6.720895 0.000000 9 N 9.880385 12.119895 7.633397 0.000000 10 C 1.326660 1.359378 6.163305 10.952667 0.000000 11 C 2.215242 1.322381 5.802419 11.828405 2.082995 12 C 2.447473 3.601515 3.330016 10.004797 3.473956 13 C 3.207065 4.407288 2.986697 10.046594 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695357 6.873500 3.149659 10.342603 6.713840 16 C 4.969039 6.487229 1.306935 8.894886 6.191883 17 C 6.459077 8.140166 2.311142 7.761824 7.729000 18 C 5.744222 7.660536 1.378913 6.863048 7.061682 19 C 8.941317 11.189119 6.481600 1.169066 10.067380 20 C 6.237573 8.344116 2.458080 5.399326 7.546452 21 C 7.286042 9.360428 3.740119 4.834659 8.561284 22 C 8.038987 10.194136 4.881402 3.513952 9.270707 23 C 7.881970 10.123271 5.089519 2.593180 9.077239 24 C 6.922375 9.191462 4.239566 3.515750 8.125023 25 C 6.039191 8.263500 2.856004 4.837379 7.312745 26 C 3.643246 4.128041 4.446671 11.409490 4.248030 27 C 3.952120 4.385785 5.226630 11.642117 4.357479 28 C 4.918928 4.777879 6.574990 12.974516 5.004462 29 C 5.552609 4.951069 7.235639 14.029527 5.518919 30 C 5.332183 4.711063 6.699509 13.846437 5.424419 31 C 4.435197 4.291556 5.366327 12.599318 4.814525 32 H 2.100168 2.148738 6.885951 10.973618 1.081388 33 H 3.241929 2.153459 6.144767 12.585957 3.145405 34 H 3.443893 5.363329 2.010192 8.228217 4.680083 35 H 5.082798 5.897934 3.324712 10.952836 6.025155 36 H 7.347319 9.004023 3.354551 7.716394 8.599031 37 H 7.700595 9.645746 4.088898 5.638207 8.961927 38 H 8.930879 11.043918 5.844187 3.493941 10.136592 39 H 7.083652 9.357095 4.875632 3.497670 8.213512 40 H 5.453525 7.657767 2.495828 5.652342 6.713962 41 H 3.856479 4.717926 4.988229 10.872144 4.372497 42 H 6.461342 5.622917 8.310418 15.045036 6.277033 43 H 6.113332 5.232332 7.451140 14.734226 6.123191 44 H 3.296974 3.924173 3.825353 10.739000 4.120956 45 H 2.625371 4.224163 2.732718 9.029410 3.830986 46 H 5.624530 7.047696 2.957848 9.607867 6.689421 47 H 6.661498 7.842825 3.453825 10.519046 7.715660 48 H 5.895607 6.772263 4.157422 11.301405 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563971 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100243 4.665222 4.790985 3.907863 4.701208 18 C 6.752525 4.300293 4.268138 3.664742 4.344841 19 C 10.824859 8.918110 8.954650 8.915428 9.236510 20 C 7.604729 5.292655 5.291704 4.925258 5.461590 21 C 8.635640 6.386919 6.566385 6.147953 6.742717 22 C 9.596794 7.465775 7.634574 7.344875 7.855236 23 C 9.653681 7.627992 7.656016 7.542656 7.914031 24 C 8.744910 6.740534 6.597703 6.588671 6.859728 25 C 7.683107 5.526185 5.331796 5.225053 5.556330 26 C 3.246003 2.521869 1.519405 2.531644 3.014471 27 C 3.883239 3.605630 2.533142 3.606132 3.647278 28 C 4.445689 4.741536 3.805401 4.755036 4.661642 29 C 4.505437 5.089123 4.347359 5.119208 5.140531 30 C 3.956286 4.385211 3.843009 4.429214 4.714281 31 C 3.284798 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688181 4.728252 5.888664 34 H 4.666405 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970105 5.605941 5.843113 4.944191 5.711595 37 H 8.835374 6.575812 6.874485 6.320230 7.015886 38 H 10.448269 8.352273 8.609773 8.280079 8.829041 39 H 9.027949 7.177380 6.926029 7.062039 7.208184 40 H 7.096723 4.991543 4.581050 4.591885 4.798156 41 H 4.367047 3.856999 2.731054 3.843268 3.763802 42 H 5.321658 6.136787 5.430822 6.169833 6.107951 43 H 4.457036 5.054903 4.690578 5.111397 5.450631 44 H 2.659799 1.092136 2.190320 2.686053 4.147527 45 H 3.295713 1.092663 2.170814 2.845065 4.221616 46 H 6.168475 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170568 1.092352 48 H 5.798582 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735016 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010712 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269871 1.424115 2.806148 24 C 5.537403 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775847 2.485083 3.716283 1.403406 26 C 3.852337 6.212165 5.755862 10.343489 6.781645 27 C 4.873577 7.236566 6.587200 10.638900 7.431946 28 C 6.124172 8.520644 7.937115 11.989099 8.813138 29 C 6.565298 8.951098 8.559979 13.004780 9.582455 30 C 5.851571 8.152257 7.944984 12.773383 9.095205 31 C 4.507566 6.787435 6.584072 11.507730 7.753432 32 H 7.057047 8.507907 7.740651 10.170746 8.059789 33 H 5.518747 7.246697 7.083312 11.545643 8.085255 34 H 2.499448 4.261480 3.254189 7.163656 3.862320 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937629 37 H 4.833329 2.705002 2.725785 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672603 3.409497 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591471 2.151778 41 H 4.905263 7.166948 6.337470 9.912358 7.000305 42 H 7.629592 10.017274 9.638269 14.034362 10.657042 43 H 6.491891 8.693150 8.630863 13.643548 9.852466 44 H 3.087391 4.704211 4.657569 9.628749 5.810779 45 H 2.635486 3.934287 3.485102 7.940275 4.364389 46 H 2.767035 4.827865 4.182985 8.539179 5.062358 47 H 2.709160 4.544882 4.408954 9.405561 5.572301 48 H 3.437284 5.731459 5.399260 10.211816 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426961 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080037 7.953351 6.729251 27 C 8.786545 9.710291 9.469293 8.228963 7.124396 28 C 10.167530 11.096466 10.839085 9.581548 8.497252 29 C 10.895243 11.921838 11.793655 10.595615 9.433062 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975845 10.115790 10.201885 9.148841 7.875294 32 H 9.038101 9.613053 9.299431 8.348145 7.687473 33 H 9.095377 10.151498 10.316424 9.440592 8.298576 34 H 5.222340 6.105612 5.921186 4.764073 3.572307 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226575 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873355 3.397385 2.142795 1.084555 41 H 8.376254 9.187216 8.812780 7.516665 6.511051 42 H 11.975129 12.993442 12.840457 11.623786 10.480674 43 H 11.045303 12.216955 12.334992 11.284166 10.008605 44 H 6.800198 7.975521 8.298641 7.513060 6.253807 45 H 5.387974 6.442660 6.650918 5.853923 4.671858 46 H 6.405686 7.389110 7.279689 6.133615 4.911918 47 H 6.747354 7.898612 8.070648 7.123012 5.823593 48 H 7.807942 8.906282 8.912277 7.802882 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137270 5.033452 5.599909 6.218225 6.294824 33 H 3.331192 4.159330 4.558577 4.299048 3.487303 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991328 4.940052 5.001685 4.064695 36 H 7.256384 8.307046 9.583872 9.977577 9.129075 37 H 8.385500 9.232232 10.594553 11.206643 10.528679 38 H 10.114414 10.744327 12.131004 12.924277 12.415008 39 H 8.172409 8.265990 9.571940 10.681429 10.616891 40 H 5.888071 6.165054 7.521654 8.513252 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134613 5.198934 4.239025 45 H 3.452433 4.428801 5.662861 6.124075 5.460022 46 H 3.367961 3.681515 4.792439 5.532290 5.331661 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133150 3.901837 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780010 0.000000 33 H 2.916804 4.161133 0.000000 34 H 4.429247 5.317584 5.221537 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768307 9.359240 8.087264 5.301962 5.188678 37 H 9.148131 9.514224 9.191471 5.773453 6.829423 38 H 11.056751 10.465514 10.980441 7.143302 8.951945 39 H 9.446261 8.324577 9.793605 5.017469 8.071791 40 H 7.105984 7.098511 7.729702 2.723037 5.608295 41 H 3.368773 4.893389 4.849420 3.167186 4.476707 42 H 3.388084 6.892948 5.063740 6.928186 6.006458 43 H 2.136554 7.015324 3.761919 6.552818 4.547225 44 H 2.960303 5.170436 2.563784 3.552277 2.465640 45 H 4.145731 4.700555 3.730984 2.411617 3.244077 46 H 4.338790 7.413633 6.377345 2.599425 3.061066 47 H 4.487575 8.574618 6.704550 3.878335 2.513375 48 H 3.170202 7.589855 5.745142 3.689988 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673302 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933412 10.244653 7.448325 5.499930 42 H 11.038925 12.289242 14.000289 11.671777 9.542827 43 H 9.615553 11.148969 13.137812 11.564774 9.231447 44 H 5.563124 6.821612 8.796147 8.043344 5.808973 45 H 4.830384 5.587910 7.306127 6.369208 4.284219 46 H 5.851982 6.835933 8.407984 6.369383 4.053438 47 H 5.453081 6.920829 8.816594 7.552858 5.192769 48 H 6.739347 8.086655 9.892515 8.071559 5.697265 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624386 6.207606 4.699952 0.000000 45 H 4.469729 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493978 6.183938 4.677958 4.361586 47 H 4.837100 6.901370 6.074940 4.793385 4.918254 48 H 3.442176 5.181586 4.690905 4.427829 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849394373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2911. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2273 2074. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2911. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2375 1652. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000617 -0.000000419 0.000001506 2 9 -0.000001372 0.000000062 0.000001271 3 9 -0.000002769 0.000000753 -0.000000884 4 8 -0.000000479 0.000000160 -0.000000434 5 7 -0.000000459 0.000000048 -0.000000047 6 7 -0.000000220 0.000000220 -0.000000789 7 7 -0.000001005 0.000000239 -0.000000417 8 7 0.000000623 -0.000000086 0.000000064 9 7 0.000003510 -0.000000424 -0.000002129 10 6 -0.000000568 0.000000246 -0.000000853 11 6 -0.000000949 0.000000294 -0.000000022 12 6 -0.000000256 0.000000024 0.000000421 13 6 -0.000000701 0.000000064 0.000000285 14 6 -0.000000451 0.000000015 0.000000773 15 6 -0.000000877 0.000000076 0.000000597 16 6 0.000000335 -0.000000228 0.000000860 17 6 0.000001251 -0.000000388 0.000001121 18 6 0.000001237 -0.000000345 0.000000284 19 6 0.000003041 -0.000000388 -0.000001724 20 6 0.000001775 -0.000000389 -0.000000171 21 6 0.000002408 -0.000000594 0.000000243 22 6 0.000003121 -0.000000688 -0.000000492 23 6 0.000002730 -0.000000460 -0.000001099 24 6 0.000002008 -0.000000300 -0.000001016 25 6 0.000001723 -0.000000282 -0.000000784 26 6 -0.000001357 0.000000313 0.000000260 27 6 -0.000001714 0.000000443 -0.000000412 28 6 -0.000002374 0.000000633 -0.000000390 29 6 -0.000002726 0.000000572 0.000000235 30 6 -0.000002363 0.000000430 0.000000720 31 6 -0.000001787 0.000000311 0.000000753 32 1 -0.000000587 0.000000353 -0.000001382 33 1 -0.000001091 0.000000159 0.000000616 34 1 -0.000000004 0.000000097 -0.000000430 35 1 -0.000000661 -0.000000041 0.000001231 36 1 0.000001783 -0.000000637 0.000001402 37 1 0.000002549 -0.000000645 0.000000519 38 1 0.000003407 -0.000000695 -0.000000429 39 1 0.000001804 -0.000000118 -0.000001758 40 1 0.000001037 -0.000000087 -0.000000904 41 1 -0.000001489 0.000000442 -0.000000769 42 1 -0.000003254 0.000000706 0.000000178 43 1 -0.000002599 0.000000388 0.000001202 44 1 -0.000000340 -0.000000066 0.000000862 45 1 0.000000247 -0.000000110 0.000000180 46 1 -0.000000689 0.000000131 0.000000126 47 1 -0.000000701 0.000000010 0.000000986 48 1 -0.000001365 0.000000201 0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003510 RMS 0.000001156 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 0.000000044 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 154 DE= -4.87D-11 DEPred=-1.22D-12 R= 3.97D+01 Trust test= 3.97D+01 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 ITU= 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00219 0.00313 0.00577 0.00612 Eigenvalues --- 0.00708 0.00802 0.00954 0.01290 0.01487 Eigenvalues --- 0.01758 0.01858 0.01874 0.01948 0.01994 Eigenvalues --- 0.02051 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02195 0.02205 0.02207 0.02217 0.02229 Eigenvalues --- 0.02240 0.02251 0.02272 0.02332 0.02428 Eigenvalues --- 0.02643 0.02963 0.03810 0.04379 0.04585 Eigenvalues --- 0.04978 0.05245 0.05288 0.05410 0.05595 Eigenvalues --- 0.05643 0.05837 0.06509 0.06883 0.07068 Eigenvalues --- 0.07795 0.08186 0.08616 0.09137 0.12355 Eigenvalues --- 0.12831 0.14766 0.15115 0.15404 0.15683 Eigenvalues --- 0.15854 0.15915 0.15981 0.15996 0.16013 Eigenvalues --- 0.16028 0.16054 0.16301 0.16403 0.17874 Eigenvalues --- 0.19133 0.19286 0.20335 0.20575 0.21476 Eigenvalues --- 0.21824 0.22178 0.22717 0.23051 0.23257 Eigenvalues --- 0.23550 0.23964 0.24688 0.24950 0.24985 Eigenvalues --- 0.25128 0.25313 0.26042 0.26539 0.27020 Eigenvalues --- 0.28449 0.28696 0.30202 0.30405 0.31362 Eigenvalues --- 0.32399 0.33514 0.33899 0.34420 0.34487 Eigenvalues --- 0.34577 0.34704 0.34789 0.35039 0.35329 Eigenvalues --- 0.35398 0.35467 0.35522 0.35527 0.35545 Eigenvalues --- 0.35963 0.36010 0.36171 0.36668 0.37031 Eigenvalues --- 0.37973 0.39271 0.40148 0.41674 0.42163 Eigenvalues --- 0.42558 0.43337 0.44240 0.45366 0.45634 Eigenvalues --- 0.45917 0.46660 0.47086 0.47213 0.48233 Eigenvalues --- 0.48920 0.49455 0.49604 0.49831 0.50433 Eigenvalues --- 0.51605 0.51950 0.53073 0.54538 0.57250 Eigenvalues --- 0.61925 0.62914 1.27513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.45174558D-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= 1.66809132D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000478 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 -0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.367772D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119139 6.732518 2 9 0 -1.803776 10.940491 2.996050 3 9 0 2.389831 9.349993 -0.061223 4 8 0 1.184742 8.320884 4.460775 5 7 0 1.092979 11.284486 4.951488 6 7 0 2.380358 11.051878 5.318093 7 7 0 2.220247 12.969416 4.100023 8 7 0 -0.463667 7.306941 6.529714 9 7 0 3.539810 3.964043 12.103398 10 6 0 3.003847 12.093694 4.783390 11 6 0 1.024062 12.419382 4.223702 12 6 0 0.045828 10.324109 5.215890 13 6 0 0.056652 9.131728 4.223251 14 6 0 -1.257234 8.303654 4.407638 15 6 0 -1.270194 7.079251 3.493596 16 6 0 -1.411892 7.883539 5.839437 17 6 0 -2.157583 7.392683 8.099642 18 6 0 -0.862687 7.023909 7.818930 19 6 0 2.790178 4.486662 11.374262 20 6 0 0.071713 6.376194 8.740876 21 6 0 -0.238643 6.219875 10.101288 22 6 0 0.645796 5.601359 10.966849 23 6 0 1.875801 5.122802 10.486940 24 6 0 2.198796 5.276638 9.130308 25 6 0 1.304630 5.896005 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988599 28 6 0 1.342942 9.736414 0.693252 29 6 0 0.407538 10.602374 0.147272 30 6 0 -0.664470 10.996172 0.941094 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070344 12.227340 4.902233 33 1 0 0.090702 12.798655 3.829352 34 1 0 1.032282 7.882799 5.316705 35 1 0 -2.099170 8.953714 4.149173 36 1 0 -2.714830 7.264421 9.016372 37 1 0 -1.179097 6.595650 10.492203 38 1 0 0.396909 5.487939 12.016531 39 1 0 3.148569 4.907449 8.758162 40 1 0 1.552446 6.009477 7.223281 41 1 0 1.997060 8.581107 2.381977 42 1 0 0.521073 10.960452 -0.869284 43 1 0 -1.421842 11.678349 0.572182 44 1 0 -0.907444 10.855147 5.170799 45 1 0 0.181779 9.945582 6.231837 46 1 0 -0.407541 6.442086 3.701687 47 1 0 -2.179265 6.492770 3.644796 48 1 0 -1.228693 7.381411 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390530 3.511875 5.527329 3.005355 0.000000 6 N 6.195251 4.786572 5.642123 3.102067 1.358620 7 N 7.521480 4.639833 5.517694 4.776113 2.198799 8 N 2.566950 5.242649 7.467059 2.832992 4.553549 9 N 9.351854 12.655770 13.353235 9.107035 10.522626 10 C 7.371355 5.257157 5.601356 4.200871 2.081944 11 C 6.333111 3.419199 5.444912 4.108492 1.349967 12 C 3.972752 2.954429 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883449 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767845 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193254 7.170870 2.972287 4.316165 17 C 1.712778 6.225655 9.545143 5.027331 5.968514 18 C 2.547732 6.283744 8.836648 4.141415 5.495396 19 C 8.185857 11.530428 12.433125 8.066908 9.504889 20 C 3.980545 7.573196 9.575704 4.831141 6.284408 21 C 4.689027 8.672847 10.953682 6.185116 7.344654 22 C 6.064040 9.901534 11.777618 7.072149 8.287489 23 C 6.766773 10.173408 11.375285 6.857110 8.319878 24 C 6.303004 9.258992 10.055493 5.665711 7.401324 25 C 4.991266 7.934452 9.086663 4.519701 6.333495 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642180 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772227 3.622122 2.354021 4.941209 4.900572 30 C 6.839014 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287188 6.308312 5.978223 4.876677 3.123476 33 H 6.261986 2.781405 5.684702 4.652531 2.134586 34 H 4.176942 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316081 6.167301 3.358816 4.033116 36 H 2.444855 7.112510 10.621201 6.089027 6.869033 37 H 4.402770 8.686782 11.475994 6.703901 7.605723 38 H 6.756449 10.767656 12.835862 8.107757 9.165113 39 H 7.133431 9.701817 9.904213 5.828867 7.706024 40 H 4.942601 7.310855 8.057559 3.620670 5.761759 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803281 4.510668 2.595920 5.984756 5.857769 43 H 7.264572 2.562312 4.511242 5.760903 5.065351 44 H 3.722409 2.353769 6.364870 3.362122 2.057698 45 H 3.608891 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762672 5.517310 2.577103 5.221341 47 H 3.561550 4.510442 6.540255 3.914635 5.947736 48 H 4.657980 3.647268 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880389 12.119900 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952670 0.000000 11 C 2.215242 1.322381 5.802421 11.828412 2.082996 12 C 2.447473 3.601515 3.330018 10.004804 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342598 6.713839 16 C 4.969037 6.487230 1.306935 8.894886 6.191882 17 C 6.459073 8.140166 2.311142 7.761824 7.728997 18 C 5.744220 7.660536 1.378913 6.863047 7.061679 19 C 8.941320 11.189124 6.481599 1.169066 10.067383 20 C 6.237572 8.344118 2.458080 5.399326 7.546451 21 C 7.286040 9.360429 3.740119 4.834659 8.561281 22 C 8.038987 10.194139 4.881402 3.513952 9.270706 23 C 7.881972 10.123275 5.089519 2.593180 9.077241 24 C 6.922379 9.191466 4.239566 3.515748 8.125026 25 C 6.039194 8.263503 2.856004 4.837378 7.312747 26 C 3.643246 4.128038 4.446671 11.409489 4.248030 27 C 3.952118 4.385778 5.226628 11.642112 4.357475 28 C 4.918926 4.777871 6.574988 12.974510 5.004459 29 C 5.552609 4.951065 7.235638 14.029523 5.518918 30 C 5.332185 4.711063 6.699509 13.846437 5.424421 31 C 4.435200 4.291558 5.366327 12.599318 4.814528 32 H 2.100168 2.148739 6.885948 10.973619 1.081388 33 H 3.241929 2.153459 6.144770 12.585966 3.145405 34 H 3.443889 5.363325 2.010191 8.228216 4.680078 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347315 9.004024 3.354551 7.716394 8.599028 37 H 7.700591 9.645745 4.088898 5.638207 8.961922 38 H 8.930877 11.043920 5.844187 3.493941 10.136590 39 H 7.083659 9.357102 4.875632 3.497669 8.213518 40 H 5.453530 7.657771 2.495828 5.652340 6.713965 41 H 3.856476 4.717918 4.988226 10.872137 4.372491 42 H 6.461341 5.622912 8.310417 15.045031 6.277032 43 H 6.113335 5.232335 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825357 10.739008 4.120956 45 H 2.625370 4.224163 2.732720 9.029419 3.830986 46 H 5.624529 7.047693 2.957847 9.607862 6.689419 47 H 6.661497 7.842823 3.453825 10.519041 7.715659 48 H 5.895607 6.772261 4.157421 11.301400 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790984 3.907863 4.701209 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824866 8.918116 8.954651 8.915427 9.236506 20 C 7.604733 5.292658 5.291704 4.925257 5.461589 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596799 7.465779 7.634574 7.344875 7.855234 23 C 9.653687 7.627998 7.656016 7.542655 7.914028 24 C 8.744917 6.740541 6.597704 6.588671 6.859725 25 C 7.683112 5.526191 5.331796 5.225052 5.556327 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883232 3.605629 2.533142 3.606132 3.647279 28 C 4.445681 4.741535 3.805401 4.755037 4.661643 29 C 4.505431 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689766 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888662 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970108 5.605942 5.843113 4.944191 5.711596 37 H 8.835376 6.575813 6.874484 6.320231 7.015887 38 H 10.448273 8.352276 8.609773 8.280079 8.829040 39 H 9.027956 7.177388 6.926031 7.062038 7.208179 40 H 7.096728 4.991549 4.581051 4.591884 4.798152 41 H 4.367039 3.856997 2.731054 3.843269 3.763803 42 H 5.321652 6.136785 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269872 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873576 7.236565 6.587198 10.638896 7.431943 28 C 6.124172 8.520644 7.937114 11.989094 8.813136 29 C 6.565299 8.951098 8.559978 13.004777 9.582454 30 C 5.851572 8.152259 7.944985 12.773383 9.095205 31 C 4.507566 6.787436 6.584073 11.507731 7.753433 32 H 7.057044 8.507903 7.740647 10.170747 8.059786 33 H 5.518750 7.246702 7.083317 11.545652 8.085260 34 H 2.499447 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049307 4.643883 2.672602 3.409497 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905261 7.166945 6.337466 9.912352 7.000300 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693153 8.630864 13.643549 9.852468 44 H 3.087394 4.704214 4.657573 9.628758 5.810785 45 H 2.635486 3.934286 3.485104 7.940283 4.364393 46 H 2.767035 4.827866 4.182985 8.539174 5.062356 47 H 2.709160 4.544884 4.408954 9.405556 5.572300 48 H 3.437284 5.731460 5.399260 10.211812 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469290 8.228960 7.124393 28 C 10.167527 11.096463 10.839081 9.581545 8.497248 29 C 10.895242 11.921836 11.793653 10.595613 9.433060 30 C 10.339415 11.460217 11.492285 10.391081 9.145836 31 C 8.975847 10.115791 10.201886 9.148842 7.875294 32 H 9.038096 9.613050 9.299431 8.348147 7.687473 33 H 9.095383 10.151505 10.316432 9.440600 8.298582 34 H 5.222337 6.105610 5.921185 4.764073 3.572306 35 H 6.809046 8.077985 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376249 9.187211 8.812775 7.516660 6.511046 42 H 11.975128 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800203 7.975528 8.298649 7.513068 6.253814 45 H 5.387978 6.442665 6.650926 5.853933 4.671866 46 H 6.405685 7.389108 7.279685 6.133611 4.911914 47 H 6.747353 7.898611 8.070645 7.123007 5.823589 48 H 7.807942 8.906281 8.912274 7.802879 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137271 5.033449 5.599907 6.218225 6.294828 33 H 3.331188 4.159323 4.558569 4.299040 3.487300 34 H 3.189996 3.604749 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307045 9.583872 9.977578 9.129077 37 H 8.385499 9.232229 10.594551 11.206643 10.528680 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172409 8.265987 9.571936 10.681426 10.616890 40 H 5.888071 6.165051 7.521651 8.513250 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367960 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317579 5.221535 0.000000 35 H 2.806974 7.024716 4.436372 3.509413 0.000000 36 H 7.768308 9.359236 8.087269 5.301960 5.188678 37 H 9.148132 9.514217 9.191476 5.773450 6.829424 38 H 11.056753 10.465510 10.980448 7.143299 8.951946 39 H 9.446262 8.324582 9.793613 5.017470 8.071791 40 H 7.105984 7.098514 7.729708 2.723038 5.608295 41 H 3.368773 4.893384 4.849413 3.167185 4.476708 42 H 3.388084 6.892949 5.063732 6.928185 6.006461 43 H 2.136554 7.015329 3.761918 6.552818 4.547227 44 H 2.960302 5.170437 2.563786 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244074 46 H 4.338787 7.413631 6.377344 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170199 7.589855 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673304 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448320 5.499926 42 H 11.038927 12.289241 14.000287 11.671773 9.542824 43 H 9.615556 11.148971 13.137814 11.564775 9.231447 44 H 5.563128 6.821616 8.796153 8.043353 5.808981 45 H 4.830383 5.587911 7.306131 6.369219 4.284229 46 H 5.851982 6.835933 8.407982 6.369377 4.053433 47 H 5.453082 6.920831 8.816593 7.552852 5.192764 48 H 6.739348 8.086655 9.892514 8.071554 5.697261 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132355 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793386 4.918254 48 H 3.442179 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850318601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2873 869. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3082 760. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000706 -0.000000347 0.000001465 2 9 -0.000001445 0.000000165 0.000001373 3 9 -0.000002748 0.000000787 -0.000000884 4 8 -0.000000459 0.000000184 -0.000000412 5 7 -0.000000447 0.000000075 -0.000000006 6 7 -0.000000257 0.000000176 -0.000000664 7 7 -0.000000891 0.000000331 -0.000000410 8 7 0.000000492 -0.000000138 0.000000150 9 7 0.000003434 -0.000000400 -0.000002161 10 6 -0.000000695 0.000000319 -0.000000955 11 6 -0.000000864 0.000000161 0.000000156 12 6 -0.000000287 -0.000000044 0.000000259 13 6 -0.000000605 0.000000121 0.000000161 14 6 -0.000000584 -0.000000051 0.000000831 15 6 -0.000000804 0.000000113 0.000000662 16 6 0.000000285 -0.000000207 0.000000794 17 6 0.000001224 -0.000000498 0.000001094 18 6 0.000001325 -0.000000293 0.000000313 19 6 0.000003283 -0.000000515 -0.000001557 20 6 0.000001776 -0.000000379 -0.000000105 21 6 0.000002418 -0.000000607 0.000000261 22 6 0.000003122 -0.000000672 -0.000000541 23 6 0.000002590 -0.000000357 -0.000001181 24 6 0.000001974 -0.000000282 -0.000001053 25 6 0.000001764 -0.000000333 -0.000000814 26 6 -0.000001414 0.000000224 0.000000235 27 6 -0.000001681 0.000000442 -0.000000392 28 6 -0.000002463 0.000000625 -0.000000400 29 6 -0.000002728 0.000000566 0.000000214 30 6 -0.000002318 0.000000398 0.000000690 31 6 -0.000001646 0.000000267 0.000000677 32 1 -0.000000553 0.000000340 -0.000001427 33 1 -0.000001195 0.000000172 0.000000539 34 1 -0.000000019 0.000000051 -0.000000404 35 1 -0.000000661 -0.000000052 0.000001208 36 1 0.000001799 -0.000000639 0.000001397 37 1 0.000002514 -0.000000634 0.000000505 38 1 0.000003376 -0.000000693 -0.000000394 39 1 0.000001863 -0.000000124 -0.000001783 40 1 0.000001017 -0.000000077 -0.000000891 41 1 -0.000001494 0.000000479 -0.000000810 42 1 -0.000003258 0.000000700 0.000000208 43 1 -0.000002622 0.000000407 0.000001202 44 1 -0.000000302 -0.000000049 0.000000849 45 1 0.000000282 -0.000000074 0.000000265 46 1 -0.000000700 0.000000141 0.000000127 47 1 -0.000000731 0.000000002 0.000000994 48 1 -0.000001377 0.000000218 0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003434 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000037 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 57 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 155 DE= 1.23D-11 DEPred=-1.37D-12 R=-8.98D+00 Trust test=-8.98D+00 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 ITU= -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00219 0.00311 0.00577 0.00613 Eigenvalues --- 0.00708 0.00803 0.00957 0.01298 0.01485 Eigenvalues --- 0.01758 0.01858 0.01874 0.01948 0.01994 Eigenvalues --- 0.02050 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02195 0.02205 0.02207 0.02216 0.02229 Eigenvalues --- 0.02240 0.02251 0.02271 0.02335 0.02429 Eigenvalues --- 0.02648 0.02964 0.03807 0.04376 0.04582 Eigenvalues --- 0.04978 0.05246 0.05288 0.05410 0.05595 Eigenvalues --- 0.05638 0.05837 0.06514 0.06884 0.07052 Eigenvalues --- 0.07799 0.08177 0.08619 0.09132 0.12357 Eigenvalues --- 0.12820 0.14763 0.15125 0.15401 0.15677 Eigenvalues --- 0.15853 0.15915 0.15982 0.15997 0.16013 Eigenvalues --- 0.16026 0.16055 0.16301 0.16403 0.17856 Eigenvalues --- 0.19091 0.19290 0.20363 0.20568 0.21474 Eigenvalues --- 0.21825 0.22182 0.22721 0.23049 0.23252 Eigenvalues --- 0.23543 0.23963 0.24649 0.24937 0.24983 Eigenvalues --- 0.25128 0.25311 0.26041 0.26533 0.27027 Eigenvalues --- 0.28393 0.28639 0.30185 0.30404 0.31339 Eigenvalues --- 0.32402 0.33520 0.33889 0.34414 0.34487 Eigenvalues --- 0.34575 0.34710 0.34791 0.35040 0.35329 Eigenvalues --- 0.35399 0.35456 0.35520 0.35526 0.35544 Eigenvalues --- 0.35960 0.36005 0.36170 0.36666 0.37029 Eigenvalues --- 0.37953 0.39244 0.40069 0.41762 0.42161 Eigenvalues --- 0.42555 0.43341 0.44230 0.45357 0.45625 Eigenvalues --- 0.45894 0.46659 0.47069 0.47214 0.48228 Eigenvalues --- 0.48911 0.49440 0.49605 0.49867 0.50489 Eigenvalues --- 0.51612 0.51957 0.53070 0.54538 0.57240 Eigenvalues --- 0.61922 0.62916 1.27501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.12983645D-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= 1.66908265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000476 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 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D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.146256D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119137 6.732516 2 9 0 -1.803772 10.940496 2.996054 3 9 0 2.389826 9.349991 -0.061227 4 8 0 1.184742 8.320881 4.460772 5 7 0 1.092983 11.284483 4.951490 6 7 0 2.380361 11.051874 5.318093 7 7 0 2.220249 12.969415 4.100027 8 7 0 -0.463668 7.306939 6.529713 9 7 0 3.539812 3.964055 12.103403 10 6 0 3.003850 12.093691 4.783391 11 6 0 1.024065 12.419381 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270196 7.079252 3.493594 16 6 0 -1.411893 7.883538 5.839436 17 6 0 -2.157585 7.392678 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790180 4.486671 11.374266 20 6 0 0.071712 6.376192 8.740875 21 6 0 -0.238647 6.219871 10.101287 22 6 0 0.645794 5.601358 10.966849 23 6 0 1.875802 5.122808 10.486941 24 6 0 2.198799 5.276646 9.130310 25 6 0 1.304632 5.896009 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988596 28 6 0 1.342939 9.736413 0.693249 29 6 0 0.407535 10.602376 0.147271 30 6 0 -0.664469 10.996175 0.941096 31 6 0 -0.760944 10.509902 2.234352 32 1 0 4.070348 12.227336 4.902231 33 1 0 0.090704 12.798654 3.829359 34 1 0 1.032281 7.882793 5.316702 35 1 0 -2.099169 8.953715 4.149172 36 1 0 -2.714833 7.264416 9.016370 37 1 0 -1.179103 6.595641 10.492200 38 1 0 0.396905 5.487935 12.016530 39 1 0 3.148575 4.907461 8.758166 40 1 0 1.552450 6.009483 7.223282 41 1 0 1.997058 8.581103 2.381972 42 1 0 0.521069 10.960454 -0.869284 43 1 0 -1.421841 11.678355 0.572187 44 1 0 -0.907440 10.855145 5.170801 45 1 0 0.181782 9.945578 6.231837 46 1 0 -0.407544 6.442086 3.701685 47 1 0 -2.179268 6.492772 3.644794 48 1 0 -1.228696 7.381412 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235446 4.791636 0.000000 5 N 5.390531 3.511872 5.527332 3.005356 0.000000 6 N 6.195254 4.786569 5.642125 3.102068 1.358620 7 N 7.521481 4.639829 5.517701 4.776116 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655766 13.353239 9.107035 10.522618 10 C 7.371358 5.257153 5.601361 4.200873 2.081944 11 C 6.333111 3.419195 5.444917 4.108494 1.349967 12 C 3.972754 2.954428 5.855869 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040429 5.862305 2.442616 3.834663 15 C 3.767843 3.929562 5.584691 2.916127 5.039250 16 C 1.743192 4.193255 7.170871 2.972288 4.316165 17 C 1.712778 6.225655 9.545144 5.027332 5.968515 18 C 2.547732 6.283743 8.836650 4.141416 5.495395 19 C 8.185857 11.530425 12.433128 8.066907 9.504882 20 C 3.980545 7.573195 9.575706 4.831142 6.284405 21 C 4.689027 8.672846 10.953685 6.185118 7.344653 22 C 6.064041 9.901532 11.777621 7.072150 8.287486 23 C 6.766773 10.173405 11.375287 6.857110 8.319872 24 C 6.303005 9.258989 10.055496 5.665709 7.401315 25 C 4.991267 7.934450 9.086665 4.519700 6.333488 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626859 2.350610 2.642181 3.596462 28 C 7.550394 4.080994 1.347045 4.027777 4.537798 29 C 7.772226 3.622122 2.354021 4.941210 4.900574 30 C 6.839014 2.350311 3.611551 4.792171 4.388054 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287192 6.308308 5.978226 4.876679 3.123476 33 H 6.261985 2.781399 5.684708 4.652533 2.134586 34 H 4.176944 4.772646 5.737396 0.973540 3.421776 35 H 2.827727 2.316083 6.167299 3.358816 4.033116 36 H 2.444855 7.112510 10.621202 6.089029 6.869035 37 H 4.402770 8.686782 11.475997 6.703904 7.605726 38 H 6.756449 10.767655 12.835865 8.107758 9.165112 39 H 7.133432 9.701813 9.904214 5.828865 7.706013 40 H 4.942602 7.310853 8.057560 3.620667 5.761750 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803280 4.510668 2.595920 5.984756 5.857772 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722410 2.353767 6.364871 3.362122 2.057698 45 H 3.608894 3.924612 6.695733 2.604274 2.064520 46 H 4.261738 4.762674 5.517309 2.577103 5.221341 47 H 3.561548 4.510445 6.540254 3.914635 5.947737 48 H 4.657979 3.647272 4.821306 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880381 12.119892 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952662 0.000000 11 C 2.215242 1.322381 5.802419 11.828403 2.082995 12 C 2.447473 3.601515 3.330016 10.004797 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695357 6.873499 3.149658 10.342603 6.713840 16 C 4.969039 6.487230 1.306935 8.894886 6.191883 17 C 6.459077 8.140168 2.311142 7.761824 7.729000 18 C 5.744221 7.660536 1.378913 6.863048 7.061681 19 C 8.941313 11.189116 6.481600 1.169066 10.067375 20 C 6.237572 8.344116 2.458081 5.399325 7.546450 21 C 7.286041 9.360429 3.740119 4.834658 8.561283 22 C 8.038986 10.194136 4.881402 3.513951 9.270705 23 C 7.881967 10.123268 5.089520 2.593180 9.077235 24 C 6.922371 9.191458 4.239567 3.515749 8.125018 25 C 6.039188 8.263497 2.856005 4.837378 7.312741 26 C 3.643246 4.128040 4.446671 11.409488 4.248031 27 C 3.952120 4.385783 5.226629 11.642114 4.357479 28 C 4.918929 4.777877 6.574989 12.974512 5.004462 29 C 5.552611 4.951069 7.235638 14.029524 5.518920 30 C 5.332185 4.711063 6.699509 13.846436 5.424420 31 C 4.435199 4.291557 5.366327 12.599316 4.814526 32 H 2.100168 2.148738 6.885949 10.973611 1.081388 33 H 3.241929 2.153459 6.144768 12.585956 3.145405 34 H 3.443892 5.363327 2.010191 8.228216 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347319 9.004025 3.354552 7.716394 8.599032 37 H 7.700596 9.645748 4.088899 5.638206 8.961928 38 H 8.930877 11.043919 5.844187 3.493940 10.136591 39 H 7.083647 9.357090 4.875633 3.497669 8.213506 40 H 5.453520 7.657762 2.495829 5.652341 6.713957 41 H 3.856479 4.717924 4.988228 10.872140 4.372495 42 H 6.461343 5.622916 8.310417 15.045033 6.277034 43 H 6.113334 5.232334 7.451140 14.734224 6.123193 44 H 3.296974 3.924174 3.825354 10.739000 4.120956 45 H 2.625371 4.224163 2.732718 9.029410 3.830986 46 H 5.624530 7.047695 2.957848 9.607868 6.689420 47 H 6.661498 7.842824 3.453825 10.519047 7.715660 48 H 5.895608 6.772262 4.157422 11.301405 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563971 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910350 2.515285 1.500156 2.483934 17 C 7.100246 4.665224 4.790985 3.907863 4.701208 18 C 6.752526 4.300294 4.268137 3.664742 4.344841 19 C 10.824858 8.918110 8.954649 8.915428 9.236510 20 C 7.604729 5.292655 5.291704 4.925258 5.461591 21 C 8.635642 6.386921 6.566386 6.147953 6.742718 22 C 9.596796 7.465776 7.634574 7.344875 7.855236 23 C 9.653680 7.627992 7.656015 7.542656 7.914031 24 C 8.744908 6.740534 6.597702 6.588672 6.859729 25 C 7.683106 5.526185 5.331795 5.225053 5.556331 26 C 3.246002 2.521869 1.519405 2.531644 3.014471 27 C 3.883237 3.605630 2.533142 3.606132 3.647278 28 C 4.445687 4.741536 3.805401 4.755037 4.661642 29 C 4.505435 5.089123 4.347359 5.119208 5.140531 30 C 3.956286 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888662 34 H 4.666404 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605943 5.843114 4.944191 5.711595 37 H 8.835377 6.575815 6.874485 6.320231 7.015886 38 H 10.448270 8.352274 8.609773 8.280079 8.829041 39 H 9.027945 7.177379 6.926027 7.062039 7.208185 40 H 7.096719 4.991541 4.581048 4.591885 4.798157 41 H 4.367045 3.856999 2.731054 3.843269 3.763802 42 H 5.321657 6.136786 5.430822 6.169833 6.107951 43 H 4.457037 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170815 2.845065 4.221616 46 H 6.168474 4.191473 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735016 6.606697 5.693983 0.000000 20 C 3.590477 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499013 3.714600 1.404094 22 C 5.977690 4.391885 3.769426 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806148 24 C 5.537403 4.951561 3.761030 2.451352 2.425935 25 C 4.153572 3.775849 2.485084 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343487 6.781645 27 C 4.873577 7.236566 6.587199 10.638897 7.431944 28 C 6.124172 8.520644 7.937114 11.989096 8.813137 29 C 6.565298 8.951099 8.559979 13.004778 9.582454 30 C 5.851571 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507729 7.753432 32 H 7.057046 8.507907 7.740649 10.170740 8.059786 33 H 5.518748 7.246701 7.083314 11.545643 8.085256 34 H 2.499448 4.261479 3.254188 7.163654 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695620 36 H 3.489108 1.080449 2.218592 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580503 2.163292 38 H 6.867835 5.049307 4.643883 2.672602 3.409496 39 H 6.178502 5.896210 4.631603 2.673853 3.409481 40 H 3.770204 4.055316 2.686400 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912354 7.000303 42 H 7.629593 10.017275 9.638269 14.034359 10.657042 43 H 6.491892 8.693152 8.630864 13.643547 9.852467 44 H 3.087393 4.704214 4.657571 9.628750 5.810781 45 H 2.635487 3.934288 3.485103 7.940275 4.364390 46 H 2.767035 4.827865 4.182985 8.539180 5.062358 47 H 2.709160 4.544882 4.408954 9.405562 5.572301 48 H 3.437284 5.731459 5.399260 10.211816 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080035 7.953350 6.729250 27 C 8.786545 9.710290 9.469291 8.228961 7.124394 28 C 10.167529 11.096465 10.839082 9.581546 8.497249 29 C 10.895243 11.921837 11.793653 10.595613 9.433060 30 C 10.339415 11.460216 11.492284 10.391080 9.145835 31 C 8.975847 10.115791 10.201885 9.148841 7.875293 32 H 9.038100 9.613050 9.299427 8.348140 7.687468 33 H 9.095380 10.151501 10.316424 9.440591 8.298575 34 H 5.222339 6.105611 5.921185 4.764072 3.572305 35 H 6.809047 8.077985 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274752 5.301697 4.310591 37 H 1.085575 2.131699 3.391417 3.873591 3.403401 38 H 2.146581 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376253 9.187214 8.812777 7.516662 6.511048 42 H 11.975129 12.993441 12.840455 11.623783 10.480672 43 H 11.045305 12.216956 12.334992 11.284166 10.008605 44 H 6.800201 7.975524 8.298643 7.513061 6.253808 45 H 5.387977 6.442661 6.650919 5.853924 4.671859 46 H 6.405686 7.389111 7.279689 6.133616 4.911918 47 H 6.747354 7.898613 8.070649 7.123013 5.823594 48 H 7.807942 8.906282 8.912277 7.802883 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137271 5.033452 5.599909 6.218226 6.294826 33 H 3.331190 4.159327 4.558574 4.299045 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064697 36 H 7.256385 8.307047 9.583873 9.977578 9.129077 37 H 8.385501 9.232232 10.594554 11.206645 10.528681 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172407 8.265987 9.571937 10.681425 10.616888 40 H 5.888069 6.165051 7.521651 8.513250 8.321519 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662861 6.124075 5.460022 46 H 3.367959 3.681514 4.792438 5.532289 5.331659 47 H 4.013161 4.697799 5.624835 5.984402 5.466739 48 H 2.673780 3.133151 3.901837 4.280964 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317582 5.221536 0.000000 35 H 2.806974 7.024716 4.436370 3.509413 0.000000 36 H 7.768309 9.359240 8.087268 5.301962 5.188678 37 H 9.148133 9.514224 9.191476 5.773453 6.829424 38 H 11.056752 10.465512 10.980444 7.143301 8.951946 39 H 9.446260 8.324569 9.793602 5.017467 8.071791 40 H 7.105982 7.098505 7.729700 2.723034 5.608295 41 H 3.368773 4.893388 4.849417 3.167186 4.476708 42 H 3.388084 6.892949 5.063737 6.928185 6.006459 43 H 2.136554 7.015326 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730984 2.411618 3.244075 46 H 4.338788 7.413632 6.377344 2.599426 3.061066 47 H 4.487574 8.574618 6.704550 3.878335 2.513375 48 H 3.170201 7.589856 5.745140 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324671 4.958388 4.304134 0.000000 40 H 4.795803 4.300091 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448321 5.499926 42 H 11.038927 12.289243 14.000289 11.671773 9.542824 43 H 9.615556 11.148971 13.137813 11.564772 9.231446 44 H 5.563128 6.821617 8.796150 8.043344 5.808973 45 H 4.830386 5.587913 7.306129 6.369208 4.284219 46 H 5.851982 6.835933 8.407984 6.369384 4.053439 47 H 5.453081 6.920829 8.816594 7.552860 5.192770 48 H 6.739347 8.086655 9.892515 8.071560 5.697266 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469729 7.181296 6.132355 1.771868 0.000000 46 H 3.478383 6.493976 6.183937 4.677958 4.361586 47 H 4.837101 6.901370 6.074939 4.793385 4.918254 48 H 3.442178 5.181586 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420620 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849328601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3432 3357. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1275 225. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000579 -0.000000420 0.000001558 2 9 -0.000001304 0.000000040 0.000001226 3 9 -0.000002709 0.000000734 -0.000000931 4 8 -0.000000467 0.000000161 -0.000000458 5 7 -0.000000450 0.000000164 -0.000000130 6 7 -0.000000286 0.000000189 -0.000000778 7 7 -0.000001113 0.000000232 -0.000000438 8 7 0.000000742 -0.000000243 0.000000387 9 7 0.000003712 -0.000000562 -0.000001938 10 6 -0.000000492 0.000000245 -0.000000835 11 6 -0.000000969 0.000000238 0.000000022 12 6 -0.000000246 0.000000067 0.000000427 13 6 -0.000000719 0.000000087 0.000000239 14 6 -0.000000388 0.000000061 0.000000661 15 6 -0.000000878 0.000000067 0.000000572 16 6 0.000000174 -0.000000145 0.000000777 17 6 0.000001525 -0.000000480 0.000001071 18 6 0.000001209 -0.000000414 0.000000541 19 6 0.000003040 -0.000000394 -0.000001723 20 6 0.000001730 -0.000000380 -0.000000118 21 6 0.000002390 -0.000000483 -0.000000193 22 6 0.000002699 -0.000000503 -0.000000412 23 6 0.000002816 -0.000000510 -0.000001051 24 6 0.000002084 -0.000000243 -0.000001425 25 6 0.000001357 -0.000000124 -0.000000730 26 6 -0.000001369 0.000000347 0.000000164 27 6 -0.000001794 0.000000469 -0.000000329 28 6 -0.000002350 0.000000576 -0.000000302 29 6 -0.000002736 0.000000602 0.000000175 30 6 -0.000002448 0.000000445 0.000000822 31 6 -0.000001765 0.000000257 0.000000829 32 1 -0.000000554 0.000000356 -0.000001377 33 1 -0.000001034 0.000000133 0.000000646 34 1 -0.000000028 0.000000091 -0.000000405 35 1 -0.000000667 -0.000000040 0.000001233 36 1 0.000001858 -0.000000610 0.000001263 37 1 0.000002669 -0.000000704 0.000000511 38 1 0.000003415 -0.000000720 -0.000000331 39 1 0.000001890 -0.000000159 -0.000001760 40 1 0.000001065 -0.000000115 -0.000000832 41 1 -0.000001498 0.000000451 -0.000000791 42 1 -0.000003250 0.000000720 0.000000139 43 1 -0.000002600 0.000000393 0.000001192 44 1 -0.000000325 -0.000000087 0.000000860 45 1 0.000000247 -0.000000121 0.000000188 46 1 -0.000000681 0.000000123 0.000000132 47 1 -0.000000713 0.000000007 0.000000995 48 1 -0.000001369 0.000000203 0.000000657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003712 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000042 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 58 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 156 DE= 3.05D-11 DEPred=-1.15D-12 R=-2.66D+01 Trust test=-2.66D+01 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 ITU= -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00168 0.00220 0.00313 0.00579 0.00613 Eigenvalues --- 0.00708 0.00800 0.00953 0.01286 0.01489 Eigenvalues --- 0.01757 0.01858 0.01876 0.01950 0.01994 Eigenvalues --- 0.02051 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02195 0.02205 0.02207 0.02216 0.02229 Eigenvalues --- 0.02240 0.02251 0.02272 0.02332 0.02432 Eigenvalues --- 0.02644 0.02963 0.03813 0.04383 0.04583 Eigenvalues --- 0.04981 0.05246 0.05289 0.05419 0.05594 Eigenvalues --- 0.05648 0.05839 0.06573 0.06892 0.07079 Eigenvalues --- 0.07809 0.08185 0.08614 0.09135 0.12352 Eigenvalues --- 0.12811 0.14766 0.15110 0.15402 0.15682 Eigenvalues --- 0.15853 0.15915 0.15977 0.15997 0.16012 Eigenvalues --- 0.16025 0.16055 0.16300 0.16401 0.17868 Eigenvalues --- 0.19142 0.19291 0.20347 0.20579 0.21472 Eigenvalues --- 0.21809 0.22175 0.22707 0.23047 0.23257 Eigenvalues --- 0.23552 0.23966 0.24671 0.24933 0.24983 Eigenvalues --- 0.25126 0.25308 0.26036 0.26539 0.27042 Eigenvalues --- 0.28455 0.28695 0.30202 0.30406 0.31393 Eigenvalues --- 0.32376 0.33529 0.33898 0.34416 0.34487 Eigenvalues --- 0.34573 0.34704 0.34784 0.35057 0.35329 Eigenvalues --- 0.35398 0.35459 0.35520 0.35526 0.35544 Eigenvalues --- 0.35973 0.35997 0.36169 0.36675 0.37034 Eigenvalues --- 0.37958 0.39231 0.40181 0.41619 0.42174 Eigenvalues --- 0.42577 0.43354 0.44216 0.45367 0.45631 Eigenvalues --- 0.45924 0.46660 0.47084 0.47222 0.48232 Eigenvalues --- 0.48904 0.49422 0.49609 0.49922 0.50456 Eigenvalues --- 0.51620 0.51961 0.53066 0.54537 0.57214 Eigenvalues --- 0.61946 0.62905 1.29320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.35490095D-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= 1.67578849D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000447 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 -0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76613 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 -0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A23 1.86419 -0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 -0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 -0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 -0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 -0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 -0.00000 0.00000 -0.00000 -0.00000 2.10245 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 -0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A51 2.11139 0.00000 0.00000 0.00000 0.00000 2.11139 A52 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A53 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A54 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A55 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A56 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A59 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08829 A60 2.09317 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A63 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A64 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A67 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A75 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A77 2.12065 0.00000 0.00000 -0.00000 -0.00000 2.12065 A78 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 -0.00000 0.00000 -0.00000 -0.00000 2.12053 A80 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A81 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A82 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 A83 2.15122 -0.00000 0.00000 -0.00000 -0.00000 2.15122 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D3 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D4 -3.12078 0.00000 0.00000 0.00000 0.00000 -3.12077 D5 1.21597 0.00000 0.00000 -0.00000 -0.00000 1.21597 D6 -0.88239 -0.00000 0.00000 -0.00000 -0.00000 -0.88240 D7 -2.97685 -0.00000 0.00000 -0.00000 -0.00000 -2.97685 D8 0.01038 0.00000 0.00000 0.00000 0.00000 0.01038 D9 3.04117 0.00000 0.00000 0.00000 0.00000 3.04117 D10 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D11 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D12 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D13 0.12438 0.00000 0.00000 0.00000 0.00000 0.12438 D14 -1.35391 0.00000 0.00000 -0.00000 -0.00000 -1.35391 D15 2.79310 0.00000 0.00000 -0.00000 -0.00000 2.79310 D16 0.75411 -0.00000 0.00000 -0.00000 -0.00000 0.75410 D17 1.65460 0.00000 0.00000 -0.00000 -0.00000 1.65460 D18 -0.48157 0.00000 0.00000 -0.00000 -0.00000 -0.48158 D19 -2.52057 -0.00000 0.00000 -0.00000 -0.00000 -2.52057 D20 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D21 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D22 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D23 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D24 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D25 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D26 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D27 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D28 0.00824 -0.00000 0.00000 -0.00000 -0.00000 0.00824 D29 -3.14094 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D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.249191D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119139 6.732518 2 9 0 -1.803776 10.940491 2.996050 3 9 0 2.389831 9.349993 -0.061223 4 8 0 1.184742 8.320884 4.460774 5 7 0 1.092980 11.284486 4.951488 6 7 0 2.380358 11.051878 5.318093 7 7 0 2.220247 12.969416 4.100023 8 7 0 -0.463666 7.306941 6.529714 9 7 0 3.539810 3.964044 12.103398 10 6 0 3.003847 12.093694 4.783390 11 6 0 1.024062 12.419382 4.223703 12 6 0 0.045828 10.324109 5.215891 13 6 0 0.056653 9.131727 4.223251 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270194 7.079251 3.493596 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392682 8.099642 18 6 0 -0.862687 7.023908 7.818930 19 6 0 2.790178 4.486662 11.374263 20 6 0 0.071712 6.376194 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645796 5.601359 10.966849 23 6 0 1.875801 5.122803 10.486940 24 6 0 2.198796 5.276639 9.130308 25 6 0 1.304630 5.896005 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988599 28 6 0 1.342942 9.736414 0.693252 29 6 0 0.407538 10.602375 0.147272 30 6 0 -0.664470 10.996172 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070344 12.227340 4.902232 33 1 0 0.090702 12.798655 3.829353 34 1 0 1.032282 7.882798 5.316705 35 1 0 -2.099169 8.953713 4.149173 36 1 0 -2.714830 7.264421 9.016372 37 1 0 -1.179097 6.595650 10.492202 38 1 0 0.396908 5.487939 12.016531 39 1 0 3.148569 4.907449 8.758162 40 1 0 1.552446 6.009477 7.223281 41 1 0 1.997060 8.581107 2.381977 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421842 11.678350 0.572183 44 1 0 -0.907443 10.855146 5.170799 45 1 0 0.181779 9.945582 6.231837 46 1 0 -0.407541 6.442086 3.701687 47 1 0 -2.179265 6.492770 3.644796 48 1 0 -1.228693 7.381411 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390530 3.511874 5.527329 3.005355 0.000000 6 N 6.195252 4.786571 5.642122 3.102067 1.358620 7 N 7.521480 4.639833 5.517694 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353236 9.107035 10.522626 10 C 7.371356 5.257157 5.601356 4.200872 2.081944 11 C 6.333111 3.419199 5.444912 4.108493 1.349967 12 C 3.972752 2.954429 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883449 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193254 7.170870 2.972287 4.316165 17 C 1.712778 6.225654 9.545143 5.027331 5.968514 18 C 2.547732 6.283743 8.836649 4.141416 5.495396 19 C 8.185856 11.530428 12.433125 8.066908 9.504889 20 C 3.980545 7.573195 9.575704 4.831141 6.284407 21 C 4.689027 8.672846 10.953683 6.185116 7.344654 22 C 6.064040 9.901534 11.777619 7.072149 8.287489 23 C 6.766773 10.173407 11.375285 6.857110 8.319878 24 C 6.303004 9.258991 10.055494 5.665711 7.401323 25 C 4.991266 7.934452 9.086664 4.519701 6.333495 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772226 3.622122 2.354022 4.941210 4.900572 30 C 6.839014 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287189 6.308312 5.978222 4.876678 3.123476 33 H 6.261985 2.781404 5.684703 4.652532 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316081 6.167301 3.358816 4.033116 36 H 2.444855 7.112509 10.621201 6.089027 6.869033 37 H 4.402770 8.686781 11.475994 6.703901 7.605723 38 H 6.756448 10.767656 12.835862 8.107757 9.165113 39 H 7.133431 9.701816 9.904213 5.828867 7.706024 40 H 4.942601 7.310855 8.057559 3.620670 5.761759 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803280 4.510668 2.595920 5.984756 5.857769 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722409 2.353769 6.364869 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762672 5.517310 2.577103 5.221341 47 H 3.561550 4.510442 6.540256 3.914635 5.947736 48 H 4.657980 3.647269 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880389 12.119900 7.633395 0.000000 10 C 1.326660 1.359378 6.163304 10.952670 0.000000 11 C 2.215242 1.322381 5.802421 11.828412 2.082996 12 C 2.447473 3.601515 3.330018 10.004803 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053286 5.715104 15 C 5.695356 6.873498 3.149658 10.342598 6.713839 16 C 4.969038 6.487230 1.306935 8.894885 6.191882 17 C 6.459074 8.140166 2.311142 7.761823 7.728997 18 C 5.744220 7.660536 1.378913 6.863047 7.061680 19 C 8.941320 11.189124 6.481599 1.169066 10.067383 20 C 6.237573 8.344118 2.458080 5.399325 7.546451 21 C 7.286040 9.360429 3.740119 4.834659 8.561282 22 C 8.038987 10.194139 4.881402 3.513952 9.270706 23 C 7.881973 10.123275 5.089519 2.593180 9.077241 24 C 6.922379 9.191466 4.239566 3.515748 8.125026 25 C 6.039194 8.263503 2.856004 4.837378 7.312747 26 C 3.643246 4.128038 4.446671 11.409489 4.248030 27 C 3.952117 4.385779 5.226628 11.642113 4.357475 28 C 4.918926 4.777871 6.574988 12.974511 5.004458 29 C 5.552609 4.951065 7.235638 14.029523 5.518917 30 C 5.332184 4.711062 6.699509 13.846436 5.424420 31 C 4.435200 4.291558 5.366327 12.599318 4.814528 32 H 2.100168 2.148739 6.885948 10.973619 1.081388 33 H 3.241929 2.153459 6.144770 12.585965 3.145405 34 H 3.443889 5.363325 2.010191 8.228215 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347316 9.004024 3.354551 7.716394 8.599029 37 H 7.700591 9.645745 4.088898 5.638207 8.961923 38 H 8.930877 11.043920 5.844186 3.493942 10.136590 39 H 7.083659 9.357101 4.875632 3.497669 8.213518 40 H 5.453530 7.657770 2.495828 5.652340 6.713965 41 H 3.856475 4.717918 4.988227 10.872138 4.372491 42 H 6.461341 5.622912 8.310417 15.045032 6.277031 43 H 6.113334 5.232334 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825357 10.739007 4.120956 45 H 2.625370 4.224163 2.732720 9.029418 3.830986 46 H 5.624529 7.047693 2.957848 9.607862 6.689419 47 H 6.661497 7.842824 3.453825 10.519041 7.715660 48 H 5.895607 6.772261 4.157421 11.301400 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790984 3.907863 4.701209 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824866 8.918115 8.954651 8.915427 9.236506 20 C 7.604732 5.292658 5.291704 4.925257 5.461589 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596799 7.465779 7.634574 7.344874 7.855234 23 C 9.653687 7.627998 7.656016 7.542655 7.914028 24 C 8.744916 6.740540 6.597704 6.588671 6.859725 25 C 7.683112 5.526190 5.331796 5.225052 5.556327 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661644 29 C 4.505431 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385210 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970108 5.605942 5.843113 4.944191 5.711596 37 H 8.835375 6.575813 6.874483 6.320230 7.015887 38 H 10.448273 8.352276 8.609773 8.280079 8.829039 39 H 9.027956 7.177387 6.926030 7.062037 7.208179 40 H 7.096728 4.991549 4.581051 4.591884 4.798152 41 H 4.367040 3.856997 2.731054 3.843269 3.763803 42 H 5.321652 6.136785 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153570 3.775847 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873576 7.236565 6.587199 10.638897 7.431943 28 C 6.124172 8.520644 7.937114 11.989095 8.813136 29 C 6.565298 8.951098 8.559978 13.004778 9.582454 30 C 5.851571 8.152259 7.944985 12.773383 9.095205 31 C 4.507566 6.787435 6.584072 11.507730 7.753433 32 H 7.057045 8.507903 7.740648 10.170747 8.059786 33 H 5.518749 7.246702 7.083316 11.545651 8.085260 34 H 2.499448 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833329 2.705003 2.725785 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672603 3.409496 39 H 6.178500 5.896209 4.631602 2.673853 3.409480 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912352 7.000301 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693152 8.630864 13.643548 9.852467 44 H 3.087394 4.704214 4.657573 9.628757 5.810784 45 H 2.635486 3.934286 3.485104 7.940283 4.364393 46 H 2.767035 4.827866 4.182985 8.539175 5.062356 47 H 2.709160 4.544883 4.408954 9.405556 5.572300 48 H 3.437284 5.731460 5.399260 10.211812 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469291 8.228961 7.124394 28 C 10.167528 11.096464 10.839081 9.581545 8.497249 29 C 10.895242 11.921836 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492285 10.391081 9.145836 31 C 8.975846 10.115791 10.201886 9.148842 7.875294 32 H 9.038097 9.613050 9.299432 8.348148 7.687474 33 H 9.095382 10.151505 10.316431 9.440599 8.298581 34 H 5.222337 6.105610 5.921185 4.764073 3.572306 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187211 8.812775 7.516661 6.511047 42 H 11.975128 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800203 7.975527 8.298649 7.513067 6.253813 45 H 5.387977 6.442664 6.650925 5.853932 4.671866 46 H 6.405685 7.389108 7.279685 6.133611 4.911914 47 H 6.747353 7.898611 8.070645 7.123007 5.823589 48 H 7.807941 8.906281 8.912274 7.802879 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137271 5.033449 5.599906 6.218224 6.294827 33 H 3.331188 4.159323 4.558569 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385499 9.232229 10.594551 11.206643 10.528680 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172409 8.265988 9.571937 10.681426 10.616890 40 H 5.888071 6.165052 7.521651 8.513250 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662859 6.124074 5.460021 46 H 3.367960 3.681516 4.792439 5.532290 5.331659 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317579 5.221535 0.000000 35 H 2.806974 7.024716 4.436372 3.509413 0.000000 36 H 7.768308 9.359236 8.087269 5.301960 5.188678 37 H 9.148132 9.514218 9.191475 5.773450 6.829423 38 H 11.056752 10.465510 10.980447 7.143299 8.951946 39 H 9.446262 8.324582 9.793612 5.017469 8.071790 40 H 7.105984 7.098514 7.729707 2.723038 5.608294 41 H 3.368773 4.893384 4.849414 3.167185 4.476708 42 H 3.388084 6.892948 5.063733 6.928185 6.006461 43 H 2.136554 7.015328 3.761918 6.552818 4.547226 44 H 2.960302 5.170437 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338788 7.413632 6.377344 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170200 7.589855 5.745140 3.689991 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795801 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448320 5.499926 42 H 11.038927 12.289241 14.000287 11.671774 9.542824 43 H 9.615556 11.148971 13.137814 11.564774 9.231447 44 H 5.563128 6.821616 8.796152 8.043352 5.808980 45 H 4.830384 5.587910 7.306131 6.369218 4.284228 46 H 5.851982 6.835933 8.407982 6.369377 4.053433 47 H 5.453082 6.920830 8.816593 7.552852 5.192764 48 H 6.739348 8.086655 9.892514 8.071554 5.697262 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793386 4.918254 48 H 3.442179 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850502991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 0.000001 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2771 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1275 225. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000693 -0.000000374 0.000001542 2 9 -0.000001397 0.000000150 0.000001331 3 9 -0.000002719 0.000000781 -0.000000920 4 8 -0.000000467 0.000000202 -0.000000433 5 7 -0.000000492 0.000000163 -0.000000069 6 7 -0.000000284 0.000000116 -0.000000639 7 7 -0.000001001 0.000000363 -0.000000442 8 7 0.000000617 -0.000000252 0.000000403 9 7 0.000003674 -0.000000570 -0.000001921 10 6 -0.000000660 0.000000310 -0.000000944 11 6 -0.000000813 0.000000078 0.000000213 12 6 -0.000000251 -0.000000037 0.000000241 13 6 -0.000000560 0.000000186 0.000000099 14 6 -0.000000532 -0.000000044 0.000000712 15 6 -0.000000805 0.000000113 0.000000641 16 6 0.000000119 -0.000000109 0.000000668 17 6 0.000001450 -0.000000557 0.000001044 18 6 0.000001228 -0.000000338 0.000000511 19 6 0.000002980 -0.000000299 -0.000001862 20 6 0.000001726 -0.000000370 -0.000000017 21 6 0.000002514 -0.000000565 -0.000000107 22 6 0.000002847 -0.000000541 -0.000000527 23 6 0.000002762 -0.000000478 -0.000001010 24 6 0.000002011 -0.000000250 -0.000001279 25 6 0.000001498 -0.000000236 -0.000000702 26 6 -0.000001369 0.000000234 0.000000148 27 6 -0.000001770 0.000000452 -0.000000303 28 6 -0.000002415 0.000000554 -0.000000313 29 6 -0.000002738 0.000000614 0.000000137 30 6 -0.000002395 0.000000404 0.000000790 31 6 -0.000001649 0.000000229 0.000000746 32 1 -0.000000534 0.000000349 -0.000001427 33 1 -0.000001157 0.000000173 0.000000542 34 1 -0.000000031 0.000000033 -0.000000387 35 1 -0.000000685 -0.000000045 0.000001229 36 1 0.000001839 -0.000000613 0.000001285 37 1 0.000002599 -0.000000682 0.000000538 38 1 0.000003418 -0.000000723 -0.000000361 39 1 0.000001896 -0.000000146 -0.000001751 40 1 0.000001064 -0.000000108 -0.000000854 41 1 -0.000001498 0.000000493 -0.000000826 42 1 -0.000003248 0.000000707 0.000000177 43 1 -0.000002620 0.000000413 0.000001186 44 1 -0.000000314 -0.000000054 0.000000855 45 1 0.000000278 -0.000000083 0.000000292 46 1 -0.000000692 0.000000147 0.000000140 47 1 -0.000000744 -0.000000002 0.000001005 48 1 -0.000001374 0.000000215 0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003674 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000033 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 59 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 157 DE= -1.91D-11 DEPred=-1.25D-12 R= 1.53D+01 Trust test= 1.53D+01 RLast= 1.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 ITU= 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00168 0.00221 0.00310 0.00579 0.00616 Eigenvalues --- 0.00708 0.00800 0.00958 0.01297 0.01493 Eigenvalues --- 0.01758 0.01858 0.01878 0.01953 0.01995 Eigenvalues --- 0.02051 0.02120 0.02130 0.02162 0.02173 Eigenvalues --- 0.02196 0.02205 0.02207 0.02216 0.02229 Eigenvalues --- 0.02240 0.02251 0.02272 0.02335 0.02435 Eigenvalues --- 0.02651 0.02962 0.03811 0.04380 0.04584 Eigenvalues --- 0.04980 0.05245 0.05288 0.05423 0.05595 Eigenvalues --- 0.05665 0.05839 0.06593 0.06907 0.07070 Eigenvalues --- 0.07822 0.08172 0.08620 0.09146 0.12355 Eigenvalues --- 0.12804 0.14769 0.15098 0.15401 0.15679 Eigenvalues --- 0.15855 0.15915 0.15975 0.15997 0.16012 Eigenvalues --- 0.16027 0.16056 0.16300 0.16401 0.17856 Eigenvalues --- 0.19094 0.19298 0.20289 0.20593 0.21470 Eigenvalues --- 0.21805 0.22171 0.22709 0.23047 0.23254 Eigenvalues --- 0.23559 0.23966 0.24639 0.24915 0.24980 Eigenvalues --- 0.25124 0.25311 0.26039 0.26552 0.27013 Eigenvalues --- 0.28457 0.28749 0.30180 0.30400 0.31377 Eigenvalues --- 0.32367 0.33529 0.33903 0.34420 0.34487 Eigenvalues --- 0.34579 0.34706 0.34777 0.35030 0.35329 Eigenvalues --- 0.35399 0.35464 0.35521 0.35525 0.35544 Eigenvalues --- 0.35973 0.35997 0.36158 0.36687 0.37033 Eigenvalues --- 0.37992 0.39227 0.40191 0.41601 0.42207 Eigenvalues --- 0.42569 0.43350 0.44215 0.45376 0.45629 Eigenvalues --- 0.46013 0.46661 0.47085 0.47223 0.48247 Eigenvalues --- 0.48905 0.49397 0.49605 0.49913 0.50434 Eigenvalues --- 0.51606 0.51926 0.53067 0.54542 0.57202 Eigenvalues --- 0.61943 0.62897 1.28662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-9.64669000D-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= 1.67898457D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000433 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 -0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 -0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.040811D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119138 6.732516 2 9 0 -1.803771 10.940496 2.996056 3 9 0 2.389825 9.349992 -0.061229 4 8 0 1.184743 8.320880 4.460771 5 7 0 1.092983 11.284483 4.951490 6 7 0 2.380362 11.051874 5.318091 7 7 0 2.220247 12.969417 4.100028 8 7 0 -0.463667 7.306938 6.529713 9 7 0 3.539809 3.964053 12.103404 10 6 0 3.003850 12.093692 4.783389 11 6 0 1.024063 12.419382 4.223709 12 6 0 0.045832 10.324105 5.215891 13 6 0 0.056654 9.131726 4.223249 14 6 0 -1.257233 8.303653 4.407636 15 6 0 -1.270194 7.079251 3.493594 16 6 0 -1.411892 7.883537 5.839436 17 6 0 -2.157584 7.392680 8.099639 18 6 0 -0.862688 7.023906 7.818928 19 6 0 2.790178 4.486669 11.374267 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219873 10.101287 22 6 0 0.645793 5.601360 10.966850 23 6 0 1.875801 5.122807 10.486942 24 6 0 2.198797 5.276643 9.130311 25 6 0 1.304631 5.896007 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988595 28 6 0 1.342938 9.736414 0.693248 29 6 0 0.407534 10.602377 0.147271 30 6 0 -0.664470 10.996176 0.941097 31 6 0 -0.760944 10.509902 2.234353 32 1 0 4.070347 12.227338 4.902229 33 1 0 0.090701 12.798655 3.829362 34 1 0 1.032283 7.882793 5.316701 35 1 0 -2.099168 8.953714 4.149171 36 1 0 -2.714832 7.264418 9.016369 37 1 0 -1.179102 6.595645 10.492200 38 1 0 0.396905 5.487939 12.016531 39 1 0 3.148573 4.907457 8.758166 40 1 0 1.552449 6.009480 7.223282 41 1 0 1.997058 8.581103 2.381970 42 1 0 0.521067 10.960456 -0.869284 43 1 0 -1.421842 11.678356 0.572188 44 1 0 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6.225653 9.545144 5.027332 5.968514 18 C 2.547732 6.283742 8.836651 4.141417 5.495395 19 C 8.185856 11.530424 12.433131 8.066909 9.504883 20 C 3.980545 7.573193 9.575708 4.831143 6.284405 21 C 4.689026 8.672843 10.953686 6.185119 7.344652 22 C 6.064040 9.901530 11.777623 7.072151 8.287485 23 C 6.766772 10.173404 11.375291 6.857111 8.319873 24 C 6.303004 9.258988 10.055499 5.665711 7.401317 25 C 4.991266 7.934450 9.086668 4.519702 6.333490 26 C 5.212536 2.375383 3.627741 2.352383 2.869705 27 C 6.393412 3.626858 2.350610 2.642181 3.596462 28 C 7.550393 4.080994 1.347045 4.027777 4.537799 29 C 7.772224 3.622122 2.354021 4.941210 4.900574 30 C 6.839012 2.350311 3.611551 4.792171 4.388053 31 C 5.521166 1.361283 4.067239 3.678920 3.379328 32 H 8.287191 6.308306 5.978226 4.876680 3.123476 33 H 6.261981 2.781398 5.684712 4.652534 2.134586 34 H 4.176944 4.772645 5.737397 0.973540 3.421777 35 H 2.827726 2.316083 6.167298 3.358816 4.033116 36 H 2.444854 7.112507 10.621202 6.089029 6.869033 37 H 4.402769 8.686778 11.475998 6.703904 7.605724 38 H 6.756448 10.767652 12.835867 8.107759 9.165110 39 H 7.133432 9.701814 9.904219 5.828867 7.706016 40 H 4.942602 7.310854 8.057564 3.620670 5.761754 41 H 6.559473 4.515544 2.591270 2.246994 3.837713 42 H 8.803278 4.510668 2.595920 5.984757 5.857772 43 H 7.264569 2.562312 4.511242 5.760903 5.065349 44 H 3.722407 2.353767 6.364872 3.362122 2.057698 45 H 3.608894 3.924612 6.695733 2.604273 2.064520 46 H 4.261738 4.762675 5.517310 2.577102 5.221341 47 H 3.561549 4.510446 6.540253 3.914634 5.947737 48 H 4.657979 3.647274 4.821305 3.282497 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856035 6.720895 0.000000 9 N 9.880385 12.119895 7.633396 0.000000 10 C 1.326660 1.359378 6.163305 10.952666 0.000000 11 C 2.215242 1.322381 5.802419 11.828405 2.082995 12 C 2.447473 3.601515 3.330016 10.004797 3.473956 13 C 3.207065 4.407288 2.986697 10.046594 4.215799 14 C 4.649059 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873500 3.149658 10.342602 6.713840 16 C 4.969039 6.487229 1.306935 8.894886 6.191883 17 C 6.459077 8.140166 2.311142 7.761823 7.728999 18 C 5.744222 7.660536 1.378913 6.863047 7.061681 19 C 8.941316 11.189119 6.481599 1.169066 10.067379 20 C 6.237573 8.344116 2.458080 5.399325 7.546452 21 C 7.286042 9.360428 3.740119 4.834658 8.561283 22 C 8.038987 10.194136 4.881402 3.513951 9.270706 23 C 7.881970 10.123271 5.089519 2.593180 9.077238 24 C 6.922375 9.191462 4.239566 3.515749 8.125023 25 C 6.039191 8.263500 2.856004 4.837378 7.312745 26 C 3.643246 4.128041 4.446671 11.409490 4.248030 27 C 3.952120 4.385785 5.226630 11.642116 4.357479 28 C 4.918928 4.777879 6.574990 12.974515 5.004462 29 C 5.552609 4.951069 7.235639 14.029526 5.518919 30 C 5.332183 4.711063 6.699509 13.846437 5.424419 31 C 4.435198 4.291556 5.366327 12.599317 4.814525 32 H 2.100168 2.148738 6.885951 10.973617 1.081388 33 H 3.241929 2.153459 6.144767 12.585957 3.145405 34 H 3.443892 5.363329 2.010192 8.228217 4.680082 35 H 5.082798 5.897934 3.324712 10.952835 6.025155 36 H 7.347318 9.004023 3.354551 7.716393 8.599030 37 H 7.700595 9.645745 4.088898 5.638206 8.961926 38 H 8.930878 11.043918 5.844186 3.493941 10.136591 39 H 7.083652 9.357095 4.875632 3.497670 8.213512 40 H 5.453525 7.657767 2.495828 5.652341 6.713962 41 H 3.856479 4.717926 4.988229 10.872144 4.372496 42 H 6.461342 5.622917 8.310418 15.045035 6.277033 43 H 6.113332 5.232332 7.451140 14.734225 6.123191 44 H 3.296974 3.924173 3.825353 10.738999 4.120956 45 H 2.625371 4.224163 2.732718 9.029410 3.830986 46 H 5.624530 7.047696 2.957848 9.607867 6.689421 47 H 6.661498 7.842825 3.453825 10.519045 7.715660 48 H 5.895607 6.772263 4.157422 11.301404 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100243 4.665222 4.790985 3.907863 4.701208 18 C 6.752525 4.300293 4.268138 3.664742 4.344841 19 C 10.824859 8.918109 8.954650 8.915428 9.236509 20 C 7.604729 5.292655 5.291704 4.925258 5.461590 21 C 8.635640 6.386919 6.566385 6.147953 6.742717 22 C 9.596794 7.465775 7.634574 7.344875 7.855235 23 C 9.653681 7.627992 7.656015 7.542655 7.914031 24 C 8.744910 6.740534 6.597703 6.588671 6.859728 25 C 7.683108 5.526185 5.331796 5.225053 5.556330 26 C 3.246002 2.521869 1.519405 2.531644 3.014471 27 C 3.883239 3.605630 2.533142 3.606131 3.647278 28 C 4.445689 4.741536 3.805401 4.755036 4.661642 29 C 4.505436 5.089123 4.347359 5.119208 5.140531 30 C 3.956286 4.385211 3.843009 4.429214 4.714281 31 C 3.284798 3.094347 2.554124 3.136399 3.689769 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688181 4.728252 5.888664 34 H 4.666405 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970105 5.605941 5.843113 4.944191 5.711595 37 H 8.835374 6.575812 6.874485 6.320230 7.015886 38 H 10.448268 8.352272 8.609773 8.280079 8.829040 39 H 9.027949 7.177380 6.926029 7.062039 7.208184 40 H 7.096723 4.991543 4.581050 4.591885 4.798156 41 H 4.367047 3.856999 2.731054 3.843268 3.763801 42 H 5.321658 6.136787 5.430822 6.169833 6.107951 43 H 4.457036 5.054903 4.690578 5.111397 5.450631 44 H 2.659799 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168475 4.191473 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170568 1.092352 48 H 5.798582 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693982 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269871 1.424114 2.806147 24 C 5.537403 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343489 6.781645 27 C 4.873577 7.236566 6.587200 10.638900 7.431946 28 C 6.124172 8.520644 7.937115 11.989098 8.813138 29 C 6.565298 8.951097 8.559979 13.004780 9.582455 30 C 5.851571 8.152257 7.944984 12.773382 9.095205 31 C 4.507566 6.787435 6.584072 11.507729 7.753432 32 H 7.057046 8.507907 7.740651 10.170745 8.059789 33 H 5.518747 7.246697 7.083312 11.545643 8.085255 34 H 2.499448 4.261480 3.254189 7.163655 3.862320 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601568 2.937629 37 H 4.833329 2.705002 2.725785 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905263 7.166948 6.337470 9.912357 7.000305 42 H 7.629592 10.017274 9.638269 14.034362 10.657042 43 H 6.491891 8.693150 8.630863 13.643547 9.852466 44 H 3.087391 4.704211 4.657569 9.628749 5.810779 45 H 2.635486 3.934287 3.485102 7.940275 4.364389 46 H 2.767035 4.827865 4.182985 8.539179 5.062358 47 H 2.709160 4.544882 4.408954 9.405560 5.572301 48 H 3.437284 5.731459 5.399260 10.211815 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953351 6.729251 27 C 8.786545 9.710291 9.469293 8.228963 7.124396 28 C 10.167530 11.096466 10.839085 9.581548 8.497252 29 C 10.895243 11.921838 11.793655 10.595615 9.433062 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975845 10.115790 10.201885 9.148841 7.875294 32 H 9.038101 9.613053 9.299431 8.348145 7.687473 33 H 9.095377 10.151498 10.316424 9.440592 8.298576 34 H 5.222340 6.105612 5.921186 4.764073 3.572307 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226575 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873355 3.397384 2.142795 1.084555 41 H 8.376254 9.187216 8.812780 7.516665 6.511051 42 H 11.975129 12.993442 12.840456 11.623786 10.480674 43 H 11.045303 12.216955 12.334992 11.284167 10.008605 44 H 6.800198 7.975521 8.298641 7.513060 6.253807 45 H 5.387974 6.442660 6.650918 5.853923 4.671859 46 H 6.405686 7.389110 7.279688 6.133615 4.911917 47 H 6.747354 7.898612 8.070648 7.123012 5.823593 48 H 7.807942 8.906282 8.912277 7.802882 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137270 5.033452 5.599909 6.218225 6.294825 33 H 3.331191 4.159330 4.558577 4.299048 3.487303 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991328 4.940052 5.001685 4.064695 36 H 7.256384 8.307046 9.583872 9.977577 9.129075 37 H 8.385500 9.232232 10.594553 11.206643 10.528679 38 H 10.114414 10.744327 12.131004 12.924276 12.415008 39 H 8.172409 8.265990 9.571940 10.681429 10.616890 40 H 5.888071 6.165054 7.521654 8.513252 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198934 4.239025 45 H 3.452433 4.428801 5.662861 6.124075 5.460022 46 H 3.367961 3.681515 4.792439 5.532291 5.331661 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133150 3.901837 4.280965 3.955185 31 32 33 34 35 31 C 0.000000 32 H 5.780011 0.000000 33 H 2.916804 4.161133 0.000000 34 H 4.429247 5.317583 5.221537 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768307 9.359240 8.087264 5.301962 5.188678 37 H 9.148131 9.514224 9.191471 5.773453 6.829423 38 H 11.056751 10.465514 10.980440 7.143302 8.951945 39 H 9.446261 8.324577 9.793605 5.017469 8.071791 40 H 7.105984 7.098511 7.729702 2.723037 5.608295 41 H 3.368773 4.893389 4.849420 3.167186 4.476707 42 H 3.388084 6.892948 5.063740 6.928186 6.006458 43 H 2.136554 7.015324 3.761919 6.552818 4.547225 44 H 2.960302 5.170436 2.563784 3.552277 2.465640 45 H 4.145731 4.700555 3.730984 2.411617 3.244077 46 H 4.338790 7.413633 6.377345 2.599425 3.061066 47 H 4.487575 8.574618 6.704550 3.878335 2.513375 48 H 3.170203 7.589855 5.745142 3.689988 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673302 2.456500 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933412 10.244653 7.448325 5.499930 42 H 11.038925 12.289242 14.000289 11.671777 9.542827 43 H 9.615553 11.148969 13.137811 11.564774 9.231447 44 H 5.563124 6.821612 8.796146 8.043344 5.808974 45 H 4.830384 5.587910 7.306127 6.369208 4.284220 46 H 5.851982 6.835933 8.407984 6.369383 4.053438 47 H 5.453081 6.920829 8.816594 7.552858 5.192769 48 H 6.739347 8.086655 9.892514 8.071558 5.697265 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624386 6.207606 4.699952 0.000000 45 H 4.469729 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493978 6.183939 4.677958 4.361586 47 H 4.837100 6.901370 6.074940 4.793385 4.918254 48 H 3.442176 5.181586 4.690905 4.427829 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849833586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2220. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2344 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2220. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2058 1014. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000617 -0.000000413 0.000001497 2 9 -0.000001376 0.000000066 0.000001278 3 9 -0.000002768 0.000000754 -0.000000883 4 8 -0.000000473 0.000000160 -0.000000441 5 7 -0.000000465 0.000000071 -0.000000068 6 7 -0.000000220 0.000000210 -0.000000778 7 7 -0.000000994 0.000000243 -0.000000417 8 7 0.000000603 -0.000000086 0.000000071 9 7 0.000003461 -0.000000390 -0.000002177 10 6 -0.000000575 0.000000254 -0.000000861 11 6 -0.000000956 0.000000272 -0.000000004 12 6 -0.000000249 0.000000027 0.000000431 13 6 -0.000000706 0.000000065 0.000000296 14 6 -0.000000459 0.000000007 0.000000783 15 6 -0.000000877 0.000000078 0.000000598 16 6 0.000000345 -0.000000236 0.000000872 17 6 0.000001263 -0.000000397 0.000001118 18 6 0.000001271 -0.000000351 0.000000290 19 6 0.000003368 -0.000000616 -0.000001402 20 6 0.000001786 -0.000000389 -0.000000191 21 6 0.000002356 -0.000000549 0.000000147 22 6 0.000002927 -0.000000613 -0.000000411 23 6 0.000002648 -0.000000398 -0.000001210 24 6 0.000002036 -0.000000260 -0.000001249 25 6 0.000001645 -0.000000241 -0.000000804 26 6 -0.000001362 0.000000307 0.000000267 27 6 -0.000001706 0.000000442 -0.000000419 28 6 -0.000002384 0.000000643 -0.000000402 29 6 -0.000002721 0.000000568 0.000000240 30 6 -0.000002356 0.000000424 0.000000722 31 6 -0.000001789 0.000000319 0.000000734 32 1 -0.000000580 0.000000353 -0.000001382 33 1 -0.000001092 0.000000157 0.000000615 34 1 -0.000000004 0.000000094 -0.000000426 35 1 -0.000000662 -0.000000041 0.000001229 36 1 0.000001778 -0.000000637 0.000001410 37 1 0.000002554 -0.000000650 0.000000526 38 1 0.000003412 -0.000000711 -0.000000366 39 1 0.000001850 -0.000000141 -0.000001753 40 1 0.000001039 -0.000000093 -0.000000881 41 1 -0.000001486 0.000000439 -0.000000769 42 1 -0.000003254 0.000000703 0.000000183 43 1 -0.000002598 0.000000386 0.000001204 44 1 -0.000000341 -0.000000065 0.000000860 45 1 0.000000246 -0.000000109 0.000000174 46 1 -0.000000689 0.000000129 0.000000125 47 1 -0.000000701 0.000000010 0.000000986 48 1 -0.000001365 0.000000203 0.000000638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003461 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000036 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 60 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 158 DE= 3.91D-11 DEPred=-1.04D-12 R=-3.76D+01 Trust test=-3.76D+01 RLast= 1.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 ITU= 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00168 0.00221 0.00313 0.00579 0.00617 Eigenvalues --- 0.00707 0.00798 0.00954 0.01284 0.01499 Eigenvalues --- 0.01758 0.01858 0.01879 0.01954 0.01994 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02196 0.02205 0.02207 0.02216 0.02229 Eigenvalues --- 0.02241 0.02251 0.02274 0.02333 0.02435 Eigenvalues --- 0.02648 0.02961 0.03814 0.04385 0.04586 Eigenvalues --- 0.04981 0.05246 0.05288 0.05426 0.05595 Eigenvalues --- 0.05679 0.05839 0.06607 0.06904 0.07086 Eigenvalues --- 0.07821 0.08182 0.08616 0.09143 0.12354 Eigenvalues --- 0.12810 0.14770 0.15105 0.15404 0.15681 Eigenvalues --- 0.15855 0.15915 0.15977 0.15997 0.16012 Eigenvalues --- 0.16028 0.16055 0.16300 0.16401 0.17864 Eigenvalues --- 0.19124 0.19298 0.20307 0.20600 0.21468 Eigenvalues --- 0.21793 0.22175 0.22716 0.23049 0.23262 Eigenvalues --- 0.23554 0.23966 0.24677 0.24934 0.24982 Eigenvalues --- 0.25122 0.25310 0.26039 0.26540 0.27042 Eigenvalues --- 0.28434 0.28745 0.30187 0.30404 0.31384 Eigenvalues --- 0.32380 0.33518 0.33905 0.34420 0.34487 Eigenvalues --- 0.34574 0.34702 0.34782 0.35012 0.35329 Eigenvalues --- 0.35398 0.35462 0.35521 0.35525 0.35545 Eigenvalues --- 0.35963 0.35998 0.36168 0.36700 0.37034 Eigenvalues --- 0.38023 0.39217 0.40293 0.41636 0.42198 Eigenvalues --- 0.42579 0.43348 0.44205 0.45379 0.45629 Eigenvalues --- 0.45934 0.46660 0.47080 0.47214 0.48241 Eigenvalues --- 0.48954 0.49402 0.49602 0.49928 0.50429 Eigenvalues --- 0.51591 0.51942 0.53065 0.54537 0.57211 Eigenvalues --- 0.61949 0.62916 1.28540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.01748824D-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= 1.68144422D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000448 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 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D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.063866D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119139 6.732518 2 9 0 -1.803776 10.940491 2.996050 3 9 0 2.389831 9.349993 -0.061223 4 8 0 1.184742 8.320884 4.460774 5 7 0 1.092979 11.284486 4.951488 6 7 0 2.380358 11.051878 5.318093 7 7 0 2.220247 12.969416 4.100023 8 7 0 -0.463667 7.306941 6.529714 9 7 0 3.539810 3.964044 12.103398 10 6 0 3.003847 12.093694 4.783390 11 6 0 1.024063 12.419382 4.223703 12 6 0 0.045828 10.324109 5.215891 13 6 0 0.056652 9.131728 4.223251 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270194 7.079251 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392682 8.099642 18 6 0 -0.862688 7.023908 7.818930 19 6 0 2.790179 4.486662 11.374263 20 6 0 0.071713 6.376194 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645796 5.601359 10.966849 23 6 0 1.875801 5.122803 10.486940 24 6 0 2.198796 5.276639 9.130308 25 6 0 1.304630 5.896005 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988599 28 6 0 1.342942 9.736414 0.693252 29 6 0 0.407538 10.602374 0.147272 30 6 0 -0.664470 10.996172 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070344 12.227340 4.902233 33 1 0 0.090702 12.798654 3.829352 34 1 0 1.032282 7.882798 5.316705 35 1 0 -2.099170 8.953714 4.149173 36 1 0 -2.714830 7.264421 9.016372 37 1 0 -1.179097 6.595649 10.492202 38 1 0 0.396909 5.487939 12.016531 39 1 0 3.148570 4.907450 8.758162 40 1 0 1.552446 6.009477 7.223281 41 1 0 1.997060 8.581107 2.381977 42 1 0 0.521073 10.960452 -0.869284 43 1 0 -1.421842 11.678350 0.572183 44 1 0 -0.907444 10.855147 5.170799 45 1 0 0.181779 9.945582 6.231837 46 1 0 -0.407541 6.442086 3.701687 47 1 0 -2.179266 6.492770 3.644796 48 1 0 -1.228693 7.381411 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390530 3.511875 5.527329 3.005355 0.000000 6 N 6.195251 4.786571 5.642123 3.102067 1.358620 7 N 7.521480 4.639833 5.517694 4.776114 2.198799 8 N 2.566950 5.242649 7.467059 2.832992 4.553549 9 N 9.351854 12.655770 13.353235 9.107035 10.522626 10 C 7.371355 5.257157 5.601356 4.200871 2.081944 11 C 6.333111 3.419199 5.444912 4.108492 1.349967 12 C 3.972752 2.954429 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883449 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767845 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170870 2.972287 4.316165 17 C 1.712778 6.225655 9.545143 5.027331 5.968514 18 C 2.547732 6.283744 8.836648 4.141415 5.495395 19 C 8.185857 11.530428 12.433125 8.066908 9.504889 20 C 3.980545 7.573196 9.575704 4.831141 6.284407 21 C 4.689027 8.672847 10.953682 6.185116 7.344654 22 C 6.064040 9.901534 11.777618 7.072149 8.287489 23 C 6.766773 10.173407 11.375285 6.857110 8.319878 24 C 6.303004 9.258991 10.055493 5.665711 7.401323 25 C 4.991266 7.934452 9.086663 4.519701 6.333494 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642180 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772227 3.622122 2.354021 4.941209 4.900572 30 C 6.839015 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287189 6.308312 5.978223 4.876677 3.123476 33 H 6.261986 2.781404 5.684702 4.652531 2.134586 34 H 4.176942 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316081 6.167301 3.358816 4.033116 36 H 2.444855 7.112510 10.621201 6.089027 6.869033 37 H 4.402770 8.686782 11.475994 6.703901 7.605723 38 H 6.756449 10.767656 12.835862 8.107757 9.165113 39 H 7.133431 9.701817 9.904212 5.828867 7.706024 40 H 4.942601 7.310855 8.057559 3.620670 5.761759 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803281 4.510668 2.595920 5.984755 5.857769 43 H 7.264572 2.562312 4.511242 5.760903 5.065351 44 H 3.722409 2.353769 6.364870 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762672 5.517310 2.577103 5.221341 47 H 3.561550 4.510442 6.540255 3.914635 5.947736 48 H 4.657980 3.647268 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880388 12.119900 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952669 0.000000 11 C 2.215242 1.322381 5.802421 11.828411 2.082996 12 C 2.447473 3.601515 3.330018 10.004803 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342599 6.713839 16 C 4.969037 6.487230 1.306935 8.894886 6.191882 17 C 6.459073 8.140166 2.311142 7.761824 7.728997 18 C 5.744220 7.660536 1.378913 6.863047 7.061679 19 C 8.941319 11.189124 6.481599 1.169066 10.067382 20 C 6.237572 8.344117 2.458080 5.399326 7.546451 21 C 7.286040 9.360429 3.740119 4.834659 8.561281 22 C 8.038986 10.194138 4.881402 3.513952 9.270706 23 C 7.881972 10.123274 5.089519 2.593180 9.077240 24 C 6.922379 9.191466 4.239566 3.515748 8.125025 25 C 6.039193 8.263502 2.856004 4.837378 7.312747 26 C 3.643246 4.128038 4.446670 11.409489 4.248030 27 C 3.952118 4.385779 5.226628 11.642112 4.357475 28 C 4.918926 4.777871 6.574988 12.974510 5.004459 29 C 5.552609 4.951065 7.235638 14.029523 5.518918 30 C 5.332185 4.711063 6.699509 13.846436 5.424421 31 C 4.435200 4.291558 5.366327 12.599318 4.814528 32 H 2.100168 2.148739 6.885948 10.973618 1.081388 33 H 3.241929 2.153459 6.144770 12.585965 3.145405 34 H 3.443889 5.363325 2.010191 8.228215 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347315 9.004024 3.354551 7.716394 8.599028 37 H 7.700591 9.645745 4.088898 5.638207 8.961922 38 H 8.930877 11.043920 5.844187 3.493942 10.136590 39 H 7.083658 9.357101 4.875632 3.497669 8.213517 40 H 5.453529 7.657770 2.495828 5.652341 6.713965 41 H 3.856476 4.717918 4.988226 10.872137 4.372491 42 H 6.461342 5.622912 8.310417 15.045031 6.277032 43 H 6.113335 5.232335 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825357 10.739008 4.120956 45 H 2.625370 4.224163 2.732720 9.029418 3.830986 46 H 5.624529 7.047693 2.957847 9.607862 6.689419 47 H 6.661498 7.842824 3.453825 10.519041 7.715660 48 H 5.895607 6.772261 4.157421 11.301400 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790984 3.907863 4.701209 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824865 8.918116 8.954651 8.915427 9.236507 20 C 7.604732 5.292658 5.291704 4.925257 5.461589 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596799 7.465779 7.634574 7.344875 7.855234 23 C 9.653687 7.627998 7.656016 7.542655 7.914028 24 C 8.744916 6.740541 6.597704 6.588671 6.859725 25 C 7.683112 5.526190 5.331796 5.225052 5.556327 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883232 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661643 29 C 4.505431 5.089122 4.347359 5.119209 5.140531 30 C 3.956284 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689766 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888662 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970108 5.605942 5.843113 4.944191 5.711596 37 H 8.835376 6.575813 6.874484 6.320231 7.015887 38 H 10.448273 8.352276 8.609773 8.280079 8.829040 39 H 9.027955 7.177387 6.926030 7.062038 7.208180 40 H 7.096727 4.991549 4.581051 4.591884 4.798152 41 H 4.367040 3.856997 2.731054 3.843269 3.763803 42 H 5.321652 6.136785 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269872 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873576 7.236565 6.587198 10.638896 7.431943 28 C 6.124172 8.520644 7.937114 11.989094 8.813136 29 C 6.565298 8.951098 8.559978 13.004777 9.582454 30 C 5.851572 8.152259 7.944985 12.773383 9.095205 31 C 4.507566 6.787436 6.584072 11.507730 7.753433 32 H 7.057045 8.507903 7.740647 10.170746 8.059786 33 H 5.518750 7.246702 7.083316 11.545651 8.085260 34 H 2.499447 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672602 3.409497 39 H 6.178501 5.896209 4.631602 2.673853 3.409480 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166945 6.337466 9.912352 7.000300 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693153 8.630864 13.643548 9.852467 44 H 3.087394 4.704214 4.657573 9.628757 5.810785 45 H 2.635486 3.934286 3.485104 7.940283 4.364393 46 H 2.767035 4.827866 4.182985 8.539175 5.062356 47 H 2.709160 4.544884 4.408954 9.405557 5.572300 48 H 3.437284 5.731460 5.399260 10.211812 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469290 8.228960 7.124393 28 C 10.167527 11.096463 10.839081 9.581545 8.497248 29 C 10.895242 11.921836 11.793653 10.595612 9.433060 30 C 10.339414 11.460216 11.492285 10.391081 9.145836 31 C 8.975847 10.115791 10.201886 9.148842 7.875294 32 H 9.038096 9.613049 9.299431 8.348146 7.687473 33 H 9.095383 10.151505 10.316431 9.440599 8.298581 34 H 5.222337 6.105610 5.921185 4.764073 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187211 8.812775 7.516660 6.511046 42 H 11.975128 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800203 7.975528 8.298649 7.513068 6.253814 45 H 5.387977 6.442664 6.650926 5.853932 4.671866 46 H 6.405685 7.389108 7.279685 6.133611 4.911914 47 H 6.747354 7.898611 8.070645 7.123008 5.823590 48 H 7.807942 8.906281 8.912274 7.802879 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137271 5.033450 5.599907 6.218225 6.294828 33 H 3.331188 4.159323 4.558569 4.299040 3.487300 34 H 3.189996 3.604749 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385499 9.232229 10.594551 11.206643 10.528680 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172409 8.265987 9.571936 10.681426 10.616890 40 H 5.888071 6.165051 7.521650 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367960 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317579 5.221535 0.000000 35 H 2.806974 7.024716 4.436372 3.509413 0.000000 36 H 7.768309 9.359236 8.087269 5.301960 5.188678 37 H 9.148132 9.514217 9.191476 5.773450 6.829424 38 H 11.056753 10.465509 10.980447 7.143299 8.951946 39 H 9.446262 8.324580 9.793612 5.017469 8.071791 40 H 7.105984 7.098513 7.729707 2.723038 5.608295 41 H 3.368773 4.893385 4.849413 3.167185 4.476708 42 H 3.388084 6.892949 5.063732 6.928185 6.006461 43 H 2.136554 7.015329 3.761918 6.552818 4.547227 44 H 2.960302 5.170437 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244074 46 H 4.338787 7.413631 6.377343 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170199 7.589855 5.745139 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448320 5.499926 42 H 11.038927 12.289241 14.000287 11.671773 9.542824 43 H 9.615556 11.148971 13.137814 11.564774 9.231447 44 H 5.563128 6.821616 8.796153 8.043352 5.808980 45 H 4.830383 5.587911 7.306131 6.369218 4.284228 46 H 5.851982 6.835933 8.407982 6.369378 4.053433 47 H 5.453082 6.920831 8.816593 7.552853 5.192764 48 H 6.739348 8.086655 9.892514 8.071554 5.697262 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132355 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793386 4.918254 48 H 3.442179 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850375550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2948 2799. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2431 1661. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000690 -0.000000341 0.000001449 2 9 -0.000001435 0.000000157 0.000001363 3 9 -0.000002750 0.000000784 -0.000000881 4 8 -0.000000465 0.000000177 -0.000000393 5 7 -0.000000441 0.000000070 -0.000000002 6 7 -0.000000288 0.000000183 -0.000000677 7 7 -0.000000906 0.000000340 -0.000000418 8 7 0.000000452 -0.000000121 0.000000161 9 7 0.000003472 -0.000000426 -0.000002127 10 6 -0.000000663 0.000000312 -0.000000946 11 6 -0.000000872 0.000000145 0.000000156 12 6 -0.000000284 -0.000000032 0.000000261 13 6 -0.000000613 0.000000116 0.000000166 14 6 -0.000000592 -0.000000046 0.000000847 15 6 -0.000000808 0.000000109 0.000000662 16 6 0.000000318 -0.000000218 0.000000794 17 6 0.000001238 -0.000000499 0.000001107 18 6 0.000001373 -0.000000319 0.000000313 19 6 0.000003264 -0.000000503 -0.000001570 20 6 0.000001794 -0.000000389 -0.000000113 21 6 0.000002427 -0.000000596 0.000000195 22 6 0.000003029 -0.000000638 -0.000000498 23 6 0.000002614 -0.000000367 -0.000001189 24 6 0.000001978 -0.000000258 -0.000001163 25 6 0.000001713 -0.000000317 -0.000000771 26 6 -0.000001426 0.000000238 0.000000241 27 6 -0.000001671 0.000000436 -0.000000398 28 6 -0.000002461 0.000000632 -0.000000409 29 6 -0.000002742 0.000000569 0.000000226 30 6 -0.000002310 0.000000396 0.000000682 31 6 -0.000001654 0.000000274 0.000000677 32 1 -0.000000554 0.000000342 -0.000001425 33 1 -0.000001185 0.000000174 0.000000544 34 1 -0.000000014 0.000000058 -0.000000416 35 1 -0.000000653 -0.000000055 0.000001207 36 1 0.000001796 -0.000000638 0.000001396 37 1 0.000002529 -0.000000643 0.000000517 38 1 0.000003390 -0.000000703 -0.000000382 39 1 0.000001868 -0.000000132 -0.000001762 40 1 0.000001024 -0.000000086 -0.000000870 41 1 -0.000001493 0.000000476 -0.000000806 42 1 -0.000003258 0.000000701 0.000000209 43 1 -0.000002619 0.000000405 0.000001204 44 1 -0.000000292 -0.000000057 0.000000850 45 1 0.000000281 -0.000000072 0.000000257 46 1 -0.000000702 0.000000143 0.000000126 47 1 -0.000000724 0.000000005 0.000000992 48 1 -0.000001377 0.000000216 0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003472 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000031 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 22 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 159 DE= -7.28D-12 DEPred=-1.06D-12 R= 6.84D+00 Trust test= 6.84D+00 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 ITU= 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00168 0.00221 0.00311 0.00579 0.00620 Eigenvalues --- 0.00707 0.00799 0.00957 0.01290 0.01501 Eigenvalues --- 0.01757 0.01858 0.01880 0.01955 0.01993 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02197 0.02205 0.02207 0.02216 0.02229 Eigenvalues --- 0.02241 0.02251 0.02272 0.02335 0.02438 Eigenvalues --- 0.02654 0.02964 0.03810 0.04383 0.04589 Eigenvalues --- 0.04981 0.05246 0.05289 0.05427 0.05595 Eigenvalues --- 0.05687 0.05837 0.06613 0.06903 0.07071 Eigenvalues --- 0.07830 0.08173 0.08623 0.09140 0.12358 Eigenvalues --- 0.12841 0.14770 0.15103 0.15402 0.15669 Eigenvalues --- 0.15851 0.15915 0.15977 0.15996 0.16011 Eigenvalues --- 0.16026 0.16057 0.16299 0.16403 0.17849 Eigenvalues --- 0.19079 0.19303 0.20341 0.20598 0.21477 Eigenvalues --- 0.21784 0.22180 0.22717 0.23050 0.23267 Eigenvalues --- 0.23562 0.23970 0.24643 0.24914 0.24983 Eigenvalues --- 0.25127 0.25304 0.26043 0.26553 0.27040 Eigenvalues --- 0.28364 0.28714 0.30166 0.30390 0.31354 Eigenvalues --- 0.32383 0.33495 0.33887 0.34412 0.34487 Eigenvalues --- 0.34565 0.34698 0.34782 0.35004 0.35329 Eigenvalues --- 0.35399 0.35454 0.35517 0.35524 0.35545 Eigenvalues --- 0.35962 0.35989 0.36156 0.36715 0.37026 Eigenvalues --- 0.38028 0.39211 0.40258 0.41706 0.42201 Eigenvalues --- 0.42627 0.43321 0.44179 0.45373 0.45637 Eigenvalues --- 0.45898 0.46658 0.47065 0.47219 0.48231 Eigenvalues --- 0.48938 0.49416 0.49577 0.49975 0.50493 Eigenvalues --- 0.51608 0.51925 0.53061 0.54538 0.57208 Eigenvalues --- 0.61960 0.62922 1.28370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-8.61527607D-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= 1.68347712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000436 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76613 R32 2.69119 -0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 -0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 -0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 -0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 -0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 -0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 -0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 0.00000 0.00000 -0.00000 -0.00000 1.98707 A40 2.13953 -0.00000 0.00000 -0.00000 -0.00000 2.13953 A41 2.15658 0.00000 0.00000 0.00000 0.00000 2.15658 A42 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A43 2.10245 0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20323 -0.00000 0.00000 -0.00000 -0.00000 2.20323 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 0.00000 0.00000 0.00000 0.00000 2.09263 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 -0.00000 0.00000 -0.00000 -0.00000 2.09630 A58 2.09860 -0.00000 0.00000 0.00000 0.00000 2.09860 A59 2.08828 0.00000 0.00000 0.00000 0.00000 2.08829 A60 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 -0.00000 0.00000 -0.00000 -0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A68 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 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0.00000 -0.01290 D11 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D12 -3.03408 0.00000 0.00000 0.00000 0.00000 -3.03408 D13 0.12438 -0.00000 0.00000 -0.00000 -0.00000 0.12438 D14 -1.35391 -0.00000 0.00000 0.00000 0.00000 -1.35391 D15 2.79310 -0.00000 0.00000 0.00000 0.00000 2.79310 D16 0.75410 0.00000 0.00000 0.00000 0.00000 0.75411 D17 1.65459 -0.00000 0.00000 0.00000 0.00000 1.65460 D18 -0.48158 -0.00000 0.00000 0.00000 0.00000 -0.48157 D19 -2.52057 0.00000 0.00000 0.00000 0.00000 -2.52057 D20 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D21 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D22 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D23 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D24 0.00897 0.00000 0.00000 0.00000 0.00000 0.00897 D25 3.13274 0.00000 0.00000 0.00000 0.00000 3.13275 D26 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D27 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D28 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D29 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-0.00000 0.01381 D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.992528D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119137 6.732516 2 9 0 -1.803772 10.940496 2.996054 3 9 0 2.389826 9.349991 -0.061227 4 8 0 1.184742 8.320881 4.460772 5 7 0 1.092983 11.284483 4.951490 6 7 0 2.380361 11.051874 5.318093 7 7 0 2.220249 12.969415 4.100027 8 7 0 -0.463668 7.306939 6.529713 9 7 0 3.539811 3.964055 12.103403 10 6 0 3.003850 12.093691 4.783391 11 6 0 1.024065 12.419381 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270196 7.079252 3.493594 16 6 0 -1.411893 7.883538 5.839436 17 6 0 -2.157585 7.392678 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790180 4.486670 11.374266 20 6 0 0.071712 6.376192 8.740875 21 6 0 -0.238646 6.219871 10.101287 22 6 0 0.645794 5.601358 10.966849 23 6 0 1.875802 5.122807 10.486941 24 6 0 2.198799 5.276646 9.130310 25 6 0 1.304632 5.896009 8.273030 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243578 9.251476 1.988596 28 6 0 1.342939 9.736413 0.693249 29 6 0 0.407536 10.602376 0.147271 30 6 0 -0.664469 10.996175 0.941096 31 6 0 -0.760944 10.509902 2.234352 32 1 0 4.070348 12.227336 4.902231 33 1 0 0.090704 12.798654 3.829358 34 1 0 1.032281 7.882794 5.316702 35 1 0 -2.099169 8.953715 4.149172 36 1 0 -2.714833 7.264416 9.016370 37 1 0 -1.179102 6.595641 10.492200 38 1 0 0.396905 5.487936 12.016530 39 1 0 3.148575 4.907461 8.758166 40 1 0 1.552450 6.009483 7.223282 41 1 0 1.997058 8.581103 2.381973 42 1 0 0.521069 10.960454 -0.869284 43 1 0 -1.421841 11.678355 0.572186 44 1 0 -0.907440 10.855145 5.170801 45 1 0 0.181782 9.945578 6.231837 46 1 0 -0.407544 6.442086 3.701685 47 1 0 -2.179268 6.492772 3.644794 48 1 0 -1.228696 7.381413 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235446 4.791636 0.000000 5 N 5.390532 3.511872 5.527332 3.005355 0.000000 6 N 6.195254 4.786569 5.642125 3.102068 1.358620 7 N 7.521482 4.639829 5.517700 4.776116 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655766 13.353239 9.107035 10.522618 10 C 7.371358 5.257153 5.601360 4.200873 2.081944 11 C 6.333112 3.419195 5.444917 4.108494 1.349967 12 C 3.972754 2.954428 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767843 3.929562 5.584691 2.916127 5.039250 16 C 1.743192 4.193255 7.170870 2.972288 4.316165 17 C 1.712778 6.225655 9.545144 5.027332 5.968516 18 C 2.547732 6.283743 8.836649 4.141416 5.495395 19 C 8.185857 11.530425 12.433128 8.066907 9.504882 20 C 3.980545 7.573195 9.575706 4.831142 6.284405 21 C 4.689027 8.672846 10.953685 6.185118 7.344653 22 C 6.064041 9.901532 11.777621 7.072150 8.287486 23 C 6.766773 10.173405 11.375287 6.857110 8.319872 24 C 6.303005 9.258989 10.055496 5.665709 7.401316 25 C 4.991267 7.934450 9.086665 4.519700 6.333488 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626859 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027777 4.537798 29 C 7.772226 3.622122 2.354021 4.941210 4.900574 30 C 6.839014 2.350311 3.611551 4.792171 4.388054 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287192 6.308308 5.978226 4.876679 3.123476 33 H 6.261985 2.781400 5.684707 4.652532 2.134586 34 H 4.176944 4.772646 5.737396 0.973540 3.421776 35 H 2.827727 2.316083 6.167299 3.358816 4.033116 36 H 2.444855 7.112510 10.621202 6.089029 6.869035 37 H 4.402769 8.686782 11.475997 6.703904 7.605726 38 H 6.756448 10.767655 12.835865 8.107758 9.165112 39 H 7.133432 9.701813 9.904214 5.828865 7.706013 40 H 4.942602 7.310853 8.057560 3.620667 5.761751 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803280 4.510668 2.595920 5.984756 5.857772 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722410 2.353767 6.364871 3.362122 2.057698 45 H 3.608894 3.924612 6.695733 2.604274 2.064520 46 H 4.261737 4.762674 5.517309 2.577103 5.221341 47 H 3.561548 4.510445 6.540254 3.914635 5.947737 48 H 4.657979 3.647272 4.821306 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880381 12.119892 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952663 0.000000 11 C 2.215242 1.322381 5.802419 11.828403 2.082995 12 C 2.447473 3.601515 3.330016 10.004797 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695357 6.873499 3.149658 10.342603 6.713840 16 C 4.969039 6.487230 1.306935 8.894886 6.191883 17 C 6.459077 8.140168 2.311142 7.761824 7.729000 18 C 5.744221 7.660536 1.378913 6.863048 7.061681 19 C 8.941313 11.189116 6.481600 1.169066 10.067375 20 C 6.237572 8.344116 2.458080 5.399325 7.546450 21 C 7.286041 9.360429 3.740119 4.834658 8.561283 22 C 8.038986 10.194136 4.881402 3.513951 9.270705 23 C 7.881967 10.123269 5.089520 2.593180 9.077235 24 C 6.922371 9.191458 4.239567 3.515749 8.125018 25 C 6.039188 8.263497 2.856005 4.837378 7.312741 26 C 3.643246 4.128040 4.446670 11.409488 4.248031 27 C 3.952120 4.385783 5.226629 11.642114 4.357478 28 C 4.918928 4.777876 6.574989 12.974512 5.004462 29 C 5.552610 4.951068 7.235638 14.029524 5.518920 30 C 5.332185 4.711063 6.699509 13.846436 5.424420 31 C 4.435199 4.291557 5.366327 12.599316 4.814526 32 H 2.100168 2.148738 6.885949 10.973612 1.081388 33 H 3.241929 2.153459 6.144768 12.585957 3.145405 34 H 3.443892 5.363327 2.010191 8.228216 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347319 9.004026 3.354551 7.716394 8.599032 37 H 7.700596 9.645748 4.088899 5.638206 8.961927 38 H 8.930877 11.043919 5.844187 3.493940 10.136591 39 H 7.083647 9.357090 4.875633 3.497669 8.213506 40 H 5.453521 7.657763 2.495829 5.652341 6.713957 41 H 3.856479 4.717923 4.988228 10.872140 4.372495 42 H 6.461343 5.622916 8.310417 15.045033 6.277034 43 H 6.113334 5.232334 7.451140 14.734225 6.123193 44 H 3.296974 3.924174 3.825354 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047694 2.957848 9.607868 6.689420 47 H 6.661498 7.842824 3.453825 10.519047 7.715660 48 H 5.895608 6.772262 4.157422 11.301405 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563971 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500155 2.483934 17 C 7.100246 4.665224 4.790985 3.907863 4.701208 18 C 6.752526 4.300294 4.268137 3.664742 4.344841 19 C 10.824858 8.918110 8.954649 8.915428 9.236510 20 C 7.604730 5.292655 5.291704 4.925258 5.461590 21 C 8.635642 6.386921 6.566386 6.147953 6.742717 22 C 9.596796 7.465776 7.634574 7.344875 7.855236 23 C 9.653680 7.627993 7.656015 7.542656 7.914031 24 C 8.744908 6.740534 6.597702 6.588671 6.859729 25 C 7.683106 5.526185 5.331795 5.225053 5.556331 26 C 3.246002 2.521869 1.519405 2.531644 3.014471 27 C 3.883237 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741536 3.805401 4.755037 4.661642 29 C 4.505435 5.089123 4.347359 5.119208 5.140531 30 C 3.956285 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888662 34 H 4.666404 2.635005 1.925440 2.499081 3.044800 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605944 5.843114 4.944191 5.711595 37 H 8.835377 6.575815 6.874485 6.320231 7.015886 38 H 10.448270 8.352274 8.609773 8.280079 8.829041 39 H 9.027945 7.177379 6.926027 7.062039 7.208185 40 H 7.096720 4.991542 4.581048 4.591885 4.798157 41 H 4.367044 3.856999 2.731054 3.843269 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107951 43 H 4.457037 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170815 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404094 22 C 5.977690 4.391885 3.769426 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806148 24 C 5.537403 4.951561 3.761030 2.451353 2.425935 25 C 4.153572 3.775848 2.485084 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638897 7.431944 28 C 6.124172 8.520644 7.937114 11.989096 8.813137 29 C 6.565298 8.951099 8.559979 13.004778 9.582454 30 C 5.851571 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507729 7.753432 32 H 7.057046 8.507907 7.740649 10.170740 8.059786 33 H 5.518748 7.246701 7.083314 11.545643 8.085257 34 H 2.499448 4.261479 3.254188 7.163654 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695620 36 H 3.489108 1.080449 2.218592 6.601569 2.937630 37 H 4.833330 2.705002 2.725786 4.580503 2.163292 38 H 6.867834 5.049306 4.643883 2.672602 3.409496 39 H 6.178502 5.896210 4.631603 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912354 7.000302 42 H 7.629593 10.017275 9.638269 14.034359 10.657042 43 H 6.491892 8.693152 8.630864 13.643547 9.852467 44 H 3.087393 4.704214 4.657571 9.628751 5.810782 45 H 2.635487 3.934288 3.485103 7.940276 4.364390 46 H 2.767035 4.827865 4.182985 8.539180 5.062358 47 H 2.709160 4.544882 4.408954 9.405562 5.572301 48 H 3.437284 5.731459 5.399260 10.211816 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080035 7.953350 6.729250 27 C 8.786544 9.710289 9.469291 8.228961 7.124394 28 C 10.167529 11.096465 10.839082 9.581546 8.497249 29 C 10.895243 11.921837 11.793653 10.595613 9.433060 30 C 10.339415 11.460216 11.492284 10.391080 9.145835 31 C 8.975847 10.115791 10.201885 9.148841 7.875293 32 H 9.038099 9.613050 9.299427 8.348140 7.687468 33 H 9.095381 10.151501 10.316424 9.440591 8.298575 34 H 5.222339 6.105611 5.921185 4.764072 3.572305 35 H 6.809047 8.077985 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301697 4.310591 37 H 1.085575 2.131699 3.391417 3.873591 3.403401 38 H 2.146581 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376253 9.187214 8.812777 7.516662 6.511048 42 H 11.975129 12.993441 12.840454 11.623783 10.480671 43 H 11.045305 12.216956 12.334992 11.284166 10.008605 44 H 6.800201 7.975524 8.298643 7.513061 6.253808 45 H 5.387977 6.442661 6.650919 5.853924 4.671859 46 H 6.405686 7.389111 7.279689 6.133616 4.911918 47 H 6.747354 7.898613 8.070649 7.123013 5.823594 48 H 7.807942 8.906282 8.912277 7.802883 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137271 5.033452 5.599909 6.218226 6.294826 33 H 3.331190 4.159327 4.558573 4.299045 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940053 5.001686 4.064697 36 H 7.256385 8.307047 9.583873 9.977578 9.129078 37 H 8.385501 9.232232 10.594553 11.206644 10.528681 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172407 8.265987 9.571937 10.681425 10.616888 40 H 5.888069 6.165051 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662861 6.124075 5.460022 46 H 3.367959 3.681514 4.792438 5.532289 5.331659 47 H 4.013161 4.697799 5.624835 5.984402 5.466739 48 H 2.673780 3.133151 3.901837 4.280964 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317582 5.221536 0.000000 35 H 2.806974 7.024716 4.436370 3.509413 0.000000 36 H 7.768309 9.359240 8.087269 5.301962 5.188678 37 H 9.148133 9.514224 9.191476 5.773453 6.829424 38 H 11.056752 10.465512 10.980444 7.143301 8.951946 39 H 9.446260 8.324570 9.793602 5.017467 8.071791 40 H 7.105982 7.098505 7.729700 2.723034 5.608295 41 H 3.368773 4.893388 4.849417 3.167186 4.476708 42 H 3.388084 6.892949 5.063737 6.928185 6.006459 43 H 2.136554 7.015326 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730984 2.411618 3.244075 46 H 4.338788 7.413632 6.377344 2.599426 3.061066 47 H 4.487574 8.574618 6.704550 3.878335 2.513375 48 H 3.170201 7.589856 5.745140 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324671 4.958388 4.304135 0.000000 40 H 4.795803 4.300091 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448321 5.499926 42 H 11.038927 12.289242 14.000288 11.671773 9.542824 43 H 9.615556 11.148971 13.137813 11.564772 9.231446 44 H 5.563129 6.821617 8.796150 8.043344 5.808974 45 H 4.830386 5.587913 7.306129 6.369208 4.284219 46 H 5.851982 6.835933 8.407984 6.369384 4.053439 47 H 5.453081 6.920829 8.816594 7.552860 5.192770 48 H 6.739347 8.086655 9.892515 8.071560 5.697266 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469729 7.181296 6.132355 1.771868 0.000000 46 H 3.478383 6.493976 6.183937 4.677958 4.361586 47 H 4.837101 6.901370 6.074939 4.793385 4.918254 48 H 3.442178 5.181586 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420620 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849463480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 556. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2262 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2308 2102. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000586 -0.000000424 0.000001578 2 9 -0.000001310 0.000000046 0.000001230 3 9 -0.000002707 0.000000736 -0.000000933 4 8 -0.000000464 0.000000166 -0.000000466 5 7 -0.000000448 0.000000158 -0.000000119 6 7 -0.000000274 0.000000186 -0.000000772 7 7 -0.000001108 0.000000230 -0.000000432 8 7 0.000000770 -0.000000259 0.000000386 9 7 0.000003662 -0.000000530 -0.000001982 10 6 -0.000000504 0.000000248 -0.000000841 11 6 -0.000000960 0.000000249 0.000000020 12 6 -0.000000252 0.000000059 0.000000413 13 6 -0.000000701 0.000000092 0.000000230 14 6 -0.000000387 0.000000058 0.000000646 15 6 -0.000000872 0.000000069 0.000000573 16 6 0.000000156 -0.000000139 0.000000769 17 6 0.000001504 -0.000000478 0.000001067 18 6 0.000001167 -0.000000388 0.000000528 19 6 0.000003084 -0.000000418 -0.000001689 20 6 0.000001707 -0.000000370 -0.000000107 21 6 0.000002401 -0.000000501 -0.000000136 22 6 0.000002757 -0.000000524 -0.000000441 23 6 0.000002770 -0.000000486 -0.000001065 24 6 0.000002090 -0.000000264 -0.000001348 25 6 0.000001399 -0.000000141 -0.000000749 26 6 -0.000001363 0.000000338 0.000000154 27 6 -0.000001799 0.000000471 -0.000000324 28 6 -0.000002348 0.000000567 -0.000000290 29 6 -0.000002733 0.000000603 0.000000167 30 6 -0.000002453 0.000000448 0.000000820 31 6 -0.000001759 0.000000252 0.000000838 32 1 -0.000000557 0.000000354 -0.000001379 33 1 -0.000001044 0.000000134 0.000000639 34 1 -0.000000032 0.000000087 -0.000000398 35 1 -0.000000672 -0.000000037 0.000001235 36 1 0.000001861 -0.000000610 0.000001258 37 1 0.000002660 -0.000000699 0.000000509 38 1 0.000003417 -0.000000719 -0.000000344 39 1 0.000001890 -0.000000157 -0.000001763 40 1 0.000001066 -0.000000110 -0.000000858 41 1 -0.000001500 0.000000456 -0.000000794 42 1 -0.000003249 0.000000721 0.000000137 43 1 -0.000002603 0.000000396 0.000001190 44 1 -0.000000330 -0.000000082 0.000000860 45 1 0.000000250 -0.000000122 0.000000200 46 1 -0.000000678 0.000000122 0.000000134 47 1 -0.000000719 0.000000005 0.000000997 48 1 -0.000001370 0.000000205 0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003662 RMS 0.000001156 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 0.000000036 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities 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 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 160 Trust test= 0.00D+00 RLast= 1.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00168 0.00221 0.00312 0.00579 0.00620 Eigenvalues --- 0.00706 0.00799 0.00954 0.01281 0.01504 Eigenvalues --- 0.01756 0.01858 0.01880 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02197 0.02205 0.02207 0.02216 0.02229 Eigenvalues --- 0.02241 0.02251 0.02271 0.02333 0.02438 Eigenvalues --- 0.02650 0.02965 0.03812 0.04396 0.04594 Eigenvalues --- 0.04984 0.05245 0.05296 0.05417 0.05595 Eigenvalues --- 0.05699 0.05837 0.06665 0.06891 0.07088 Eigenvalues --- 0.07822 0.08194 0.08622 0.09145 0.12353 Eigenvalues --- 0.12876 0.14773 0.15090 0.15405 0.15673 Eigenvalues --- 0.15847 0.15915 0.15974 0.15997 0.16010 Eigenvalues --- 0.16026 0.16058 0.16299 0.16407 0.17861 Eigenvalues --- 0.19163 0.19311 0.20356 0.20605 0.21477 Eigenvalues --- 0.21764 0.22176 0.22708 0.23049 0.23279 Eigenvalues --- 0.23574 0.23976 0.24671 0.24902 0.24982 Eigenvalues --- 0.25125 0.25294 0.26040 0.26567 0.27028 Eigenvalues --- 0.28406 0.28812 0.30121 0.30385 0.31375 Eigenvalues --- 0.32363 0.33466 0.33895 0.34414 0.34487 Eigenvalues --- 0.34560 0.34692 0.34788 0.35020 0.35329 Eigenvalues --- 0.35398 0.35458 0.35516 0.35525 0.35547 Eigenvalues --- 0.35975 0.35987 0.36152 0.36724 0.37035 Eigenvalues --- 0.38060 0.39198 0.40331 0.41642 0.42207 Eigenvalues --- 0.42603 0.43326 0.44183 0.45375 0.45653 Eigenvalues --- 0.45927 0.46658 0.47078 0.47228 0.48233 Eigenvalues --- 0.48941 0.49413 0.49565 0.49981 0.50444 Eigenvalues --- 0.51639 0.51873 0.53068 0.54520 0.57178 Eigenvalues --- 0.61958 0.62902 1.28220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.03706351D-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= 1.68366215D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000409 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 -0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76613 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-9.729670D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119139 6.732518 2 9 0 -1.803776 10.940491 2.996051 3 9 0 2.389831 9.349993 -0.061224 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092980 11.284485 4.951488 6 7 0 2.380358 11.051877 5.318093 7 7 0 2.220247 12.969416 4.100023 8 7 0 -0.463666 7.306940 6.529714 9 7 0 3.539810 3.964045 12.103398 10 6 0 3.003848 12.093694 4.783390 11 6 0 1.024063 12.419382 4.223703 12 6 0 0.045828 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223251 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270194 7.079251 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392682 8.099642 18 6 0 -0.862688 7.023908 7.818930 19 6 0 2.790178 4.486663 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645796 5.601359 10.966849 23 6 0 1.875801 5.122803 10.486940 24 6 0 2.198796 5.276639 9.130308 25 6 0 1.304630 5.896005 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988599 28 6 0 1.342942 9.736414 0.693252 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996172 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070345 12.227339 4.902232 33 1 0 0.090702 12.798655 3.829353 34 1 0 1.032282 7.882798 5.316705 35 1 0 -2.099169 8.953714 4.149173 36 1 0 -2.714831 7.264421 9.016372 37 1 0 -1.179098 6.595649 10.492202 38 1 0 0.396908 5.487939 12.016531 39 1 0 3.148570 4.907450 8.758162 40 1 0 1.552446 6.009477 7.223281 41 1 0 1.997060 8.581107 2.381976 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421842 11.678350 0.572183 44 1 0 -0.907443 10.855146 5.170799 45 1 0 0.181780 9.945581 6.231837 46 1 0 -0.407541 6.442085 3.701687 47 1 0 -2.179265 6.492770 3.644796 48 1 0 -1.228693 7.381411 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390530 3.511874 5.527329 3.005355 0.000000 6 N 6.195252 4.786571 5.642122 3.102067 1.358620 7 N 7.521480 4.639833 5.517695 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353236 9.107035 10.522625 10 C 7.371356 5.257157 5.601356 4.200872 2.081944 11 C 6.333111 3.419198 5.444912 4.108493 1.349967 12 C 3.972752 2.954429 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193254 7.170871 2.972288 4.316165 17 C 1.712778 6.225654 9.545143 5.027331 5.968514 18 C 2.547732 6.283743 8.836649 4.141416 5.495395 19 C 8.185856 11.530427 12.433126 8.066908 9.504889 20 C 3.980545 7.573195 9.575704 4.831141 6.284407 21 C 4.689027 8.672846 10.953683 6.185117 7.344654 22 C 6.064040 9.901533 11.777619 7.072149 8.287488 23 C 6.766773 10.173407 11.375286 6.857110 8.319878 24 C 6.303004 9.258991 10.055494 5.665711 7.401323 25 C 4.991266 7.934452 9.086664 4.519701 6.333494 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772226 3.622122 2.354022 4.941210 4.900572 30 C 6.839014 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287189 6.308312 5.978222 4.876678 3.123476 33 H 6.261985 2.781404 5.684703 4.652532 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316081 6.167300 3.358816 4.033116 36 H 2.444855 7.112509 10.621201 6.089027 6.869033 37 H 4.402770 8.686781 11.475995 6.703902 7.605723 38 H 6.756448 10.767656 12.835862 8.107757 9.165113 39 H 7.133431 9.701816 9.904213 5.828867 7.706023 40 H 4.942601 7.310855 8.057559 3.620670 5.761758 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803280 4.510668 2.595920 5.984756 5.857769 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722409 2.353769 6.364870 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762672 5.517310 2.577103 5.221341 47 H 3.561550 4.510442 6.540256 3.914635 5.947736 48 H 4.657980 3.647269 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880388 12.119900 7.633395 0.000000 10 C 1.326660 1.359378 6.163304 10.952670 0.000000 11 C 2.215242 1.322381 5.802421 11.828411 2.082996 12 C 2.447473 3.601515 3.330018 10.004803 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342599 6.713839 16 C 4.969038 6.487230 1.306935 8.894885 6.191882 17 C 6.459074 8.140166 2.311142 7.761823 7.728998 18 C 5.744220 7.660536 1.378913 6.863047 7.061680 19 C 8.941319 11.189123 6.481599 1.169066 10.067382 20 C 6.237573 8.344118 2.458080 5.399325 7.546451 21 C 7.286040 9.360429 3.740119 4.834659 8.561282 22 C 8.038987 10.194138 4.881402 3.513952 9.270706 23 C 7.881972 10.123274 5.089519 2.593180 9.077240 24 C 6.922379 9.191466 4.239566 3.515748 8.125026 25 C 6.039194 8.263502 2.856004 4.837378 7.312747 26 C 3.643246 4.128039 4.446671 11.409489 4.248030 27 C 3.952118 4.385779 5.226629 11.642113 4.357475 28 C 4.918926 4.777871 6.574989 12.974511 5.004459 29 C 5.552609 4.951065 7.235638 14.029523 5.518917 30 C 5.332184 4.711062 6.699509 13.846436 5.424420 31 C 4.435200 4.291558 5.366327 12.599318 4.814528 32 H 2.100168 2.148739 6.885948 10.973618 1.081388 33 H 3.241929 2.153459 6.144770 12.585964 3.145405 34 H 3.443889 5.363325 2.010191 8.228216 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347316 9.004024 3.354551 7.716394 8.599029 37 H 7.700591 9.645745 4.088898 5.638207 8.961923 38 H 8.930877 11.043920 5.844187 3.493942 10.136590 39 H 7.083658 9.357101 4.875632 3.497669 8.213517 40 H 5.453529 7.657770 2.495828 5.652341 6.713965 41 H 3.856476 4.717918 4.988227 10.872138 4.372491 42 H 6.461341 5.622912 8.310417 15.045032 6.277032 43 H 6.113334 5.232334 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825357 10.739007 4.120956 45 H 2.625370 4.224163 2.732720 9.029417 3.830986 46 H 5.624529 7.047694 2.957848 9.607862 6.689419 47 H 6.661497 7.842824 3.453825 10.519041 7.715660 48 H 5.895607 6.772261 4.157421 11.301400 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790984 3.907863 4.701209 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824865 8.918115 8.954650 8.915427 9.236507 20 C 7.604732 5.292658 5.291704 4.925257 5.461589 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596799 7.465778 7.634574 7.344874 7.855234 23 C 9.653687 7.627997 7.656016 7.542655 7.914028 24 C 8.744916 6.740540 6.597704 6.588671 6.859725 25 C 7.683112 5.526190 5.331796 5.225052 5.556327 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661644 29 C 4.505431 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385210 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970108 5.605942 5.843113 4.944191 5.711596 37 H 8.835375 6.575813 6.874483 6.320230 7.015887 38 H 10.448272 8.352275 8.609773 8.280079 8.829040 39 H 9.027955 7.177387 6.926030 7.062037 7.208180 40 H 7.096727 4.991548 4.581051 4.591884 4.798152 41 H 4.367040 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136785 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236565 6.587199 10.638897 7.431943 28 C 6.124172 8.520644 7.937114 11.989095 8.813136 29 C 6.565299 8.951098 8.559978 13.004778 9.582454 30 C 5.851572 8.152259 7.944985 12.773383 9.095205 31 C 4.507566 6.787436 6.584072 11.507730 7.753433 32 H 7.057045 8.507903 7.740648 10.170746 8.059786 33 H 5.518749 7.246702 7.083316 11.545650 8.085260 34 H 2.499448 4.261478 3.254187 7.163655 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833329 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178500 5.896209 4.631602 2.673853 3.409480 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912352 7.000301 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693152 8.630864 13.643548 9.852467 44 H 3.087394 4.704214 4.657573 9.628756 5.810784 45 H 2.635486 3.934286 3.485104 7.940282 4.364392 46 H 2.767035 4.827866 4.182985 8.539175 5.062356 47 H 2.709160 4.544883 4.408954 9.405557 5.572300 48 H 3.437284 5.731460 5.399260 10.211812 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469291 8.228961 7.124394 28 C 10.167528 11.096464 10.839081 9.581545 8.497249 29 C 10.895242 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492285 10.391081 9.145836 31 C 8.975846 10.115791 10.201886 9.148842 7.875294 32 H 9.038097 9.613050 9.299431 8.348147 7.687473 33 H 9.095382 10.151504 10.316431 9.440599 8.298581 34 H 5.222337 6.105610 5.921185 4.764073 3.572306 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187212 8.812775 7.516661 6.511047 42 H 11.975128 12.993440 12.840454 11.623783 10.480672 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800203 7.975527 8.298648 7.513067 6.253813 45 H 5.387977 6.442664 6.650925 5.853931 4.671865 46 H 6.405685 7.389109 7.279685 6.133611 4.911914 47 H 6.747353 7.898611 8.070645 7.123008 5.823590 48 H 7.807942 8.906281 8.912274 7.802879 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137271 5.033449 5.599907 6.218225 6.294827 33 H 3.331188 4.159323 4.558569 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385499 9.232230 10.594551 11.206643 10.528680 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172409 8.265988 9.571937 10.681426 10.616890 40 H 5.888071 6.165052 7.521651 8.513250 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662859 6.124074 5.460021 46 H 3.367960 3.681516 4.792439 5.532290 5.331659 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317579 5.221535 0.000000 35 H 2.806974 7.024716 4.436371 3.509413 0.000000 36 H 7.768308 9.359237 8.087269 5.301960 5.188678 37 H 9.148132 9.514218 9.191475 5.773450 6.829423 38 H 11.056752 10.465510 10.980447 7.143299 8.951946 39 H 9.446262 8.324581 9.793611 5.017469 8.071790 40 H 7.105984 7.098513 7.729707 2.723038 5.608294 41 H 3.368773 4.893385 4.849414 3.167185 4.476708 42 H 3.388084 6.892948 5.063733 6.928185 6.006461 43 H 2.136554 7.015328 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338788 7.413632 6.377344 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170200 7.589855 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795801 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244649 7.448320 5.499926 42 H 11.038927 12.289241 14.000288 11.671774 9.542824 43 H 9.615556 11.148971 13.137814 11.564774 9.231447 44 H 5.563128 6.821616 8.796152 8.043352 5.808980 45 H 4.830384 5.587910 7.306130 6.369217 4.284227 46 H 5.851982 6.835933 8.407983 6.369378 4.053434 47 H 5.453082 6.920830 8.816593 7.552853 5.192764 48 H 6.739348 8.086655 9.892514 8.071554 5.697262 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074939 4.793386 4.918254 48 H 3.442179 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850410213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2946. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2262 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2946. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2234 205. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000692 -0.000000387 0.000001566 2 9 -0.000001393 0.000000145 0.000001326 3 9 -0.000002720 0.000000780 -0.000000922 4 8 -0.000000467 0.000000204 -0.000000443 5 7 -0.000000495 0.000000152 -0.000000066 6 7 -0.000000278 0.000000123 -0.000000646 7 7 -0.000001000 0.000000355 -0.000000440 8 7 0.000000665 -0.000000268 0.000000412 9 7 0.000003654 -0.000000554 -0.000001943 10 6 -0.000000663 0.000000308 -0.000000942 11 6 -0.000000814 0.000000094 0.000000198 12 6 -0.000000244 -0.000000033 0.000000245 13 6 -0.000000562 0.000000186 0.000000101 14 6 -0.000000508 -0.000000036 0.000000681 15 6 -0.000000810 0.000000111 0.000000633 16 6 0.000000092 -0.000000102 0.000000676 17 6 0.000001457 -0.000000547 0.000001029 18 6 0.000001175 -0.000000326 0.000000512 19 6 0.000003007 -0.000000321 -0.000001834 20 6 0.000001704 -0.000000361 -0.000000018 21 6 0.000002514 -0.000000574 -0.000000070 22 6 0.000002867 -0.000000547 -0.000000540 23 6 0.000002736 -0.000000465 -0.000001011 24 6 0.000002023 -0.000000263 -0.000001246 25 6 0.000001522 -0.000000240 -0.000000725 26 6 -0.000001357 0.000000236 0.000000142 27 6 -0.000001783 0.000000457 -0.000000297 28 6 -0.000002408 0.000000547 -0.000000302 29 6 -0.000002730 0.000000613 0.000000130 30 6 -0.000002405 0.000000410 0.000000795 31 6 -0.000001655 0.000000222 0.000000760 32 1 -0.000000537 0.000000350 -0.000001425 33 1 -0.000001153 0.000000172 0.000000548 34 1 -0.000000034 0.000000034 -0.000000382 35 1 -0.000000692 -0.000000041 0.000001231 36 1 0.000001849 -0.000000613 0.000001274 37 1 0.000002599 -0.000000680 0.000000530 38 1 0.000003417 -0.000000720 -0.000000369 39 1 0.000001893 -0.000000144 -0.000001758 40 1 0.000001062 -0.000000105 -0.000000864 41 1 -0.000001499 0.000000492 -0.000000825 42 1 -0.000003248 0.000000709 0.000000173 43 1 -0.000002622 0.000000414 0.000001184 44 1 -0.000000321 -0.000000053 0.000000856 45 1 0.000000276 -0.000000088 0.000000293 46 1 -0.000000689 0.000000145 0.000000143 47 1 -0.000000746 -0.000000003 0.000001007 48 1 -0.000001374 0.000000215 0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003654 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000033 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 63 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 161 Trust test= 0.00D+00 RLast= 1.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00168 0.00221 0.00309 0.00579 0.00622 Eigenvalues --- 0.00706 0.00800 0.00958 0.01293 0.01504 Eigenvalues --- 0.01756 0.01857 0.01880 0.01956 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02197 0.02205 0.02207 0.02216 0.02229 Eigenvalues --- 0.02241 0.02251 0.02270 0.02336 0.02438 Eigenvalues --- 0.02655 0.02968 0.03811 0.04408 0.04597 Eigenvalues --- 0.04986 0.05245 0.05298 0.05414 0.05596 Eigenvalues --- 0.05721 0.05836 0.06668 0.06896 0.07071 Eigenvalues --- 0.07831 0.08191 0.08627 0.09157 0.12355 Eigenvalues --- 0.12914 0.14774 0.15084 0.15405 0.15666 Eigenvalues --- 0.15849 0.15915 0.15973 0.15996 0.16010 Eigenvalues --- 0.16027 0.16059 0.16300 0.16415 0.17853 Eigenvalues --- 0.19113 0.19323 0.20325 0.20622 0.21478 Eigenvalues --- 0.21757 0.22172 0.22709 0.23054 0.23280 Eigenvalues --- 0.23583 0.23975 0.24650 0.24890 0.24979 Eigenvalues --- 0.25123 0.25301 0.26041 0.26574 0.27001 Eigenvalues --- 0.28398 0.28901 0.30076 0.30379 0.31380 Eigenvalues --- 0.32360 0.33446 0.33886 0.34423 0.34485 Eigenvalues --- 0.34567 0.34701 0.34795 0.35004 0.35330 Eigenvalues --- 0.35399 0.35462 0.35517 0.35525 0.35549 Eigenvalues --- 0.35974 0.35994 0.36136 0.36732 0.37035 Eigenvalues --- 0.38100 0.39198 0.40289 0.41639 0.42235 Eigenvalues --- 0.42570 0.43330 0.44207 0.45378 0.45661 Eigenvalues --- 0.46008 0.46659 0.47082 0.47231 0.48244 Eigenvalues --- 0.48921 0.49398 0.49570 0.49921 0.50414 Eigenvalues --- 0.51661 0.51840 0.53074 0.54521 0.57179 Eigenvalues --- 0.61941 0.62890 1.28134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-8.60779278D-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= 1.68344641D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000386 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 -0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 -0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 -0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 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 0.000004 0.000004 YES Predicted change in Energy=-8.938821D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119138 6.732516 2 9 0 -1.803771 10.940496 2.996056 3 9 0 2.389825 9.349992 -0.061229 4 8 0 1.184743 8.320880 4.460771 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380362 11.051874 5.318091 7 7 0 2.220247 12.969417 4.100027 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539809 3.964053 12.103404 10 6 0 3.003849 12.093693 4.783389 11 6 0 1.024063 12.419382 4.223708 12 6 0 0.045832 10.324105 5.215891 13 6 0 0.056654 9.131726 4.223249 14 6 0 -1.257233 8.303653 4.407636 15 6 0 -1.270194 7.079251 3.493594 16 6 0 -1.411892 7.883537 5.839436 17 6 0 -2.157584 7.392680 8.099640 18 6 0 -0.862688 7.023906 7.818928 19 6 0 2.790178 4.486669 11.374267 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238646 6.219873 10.101287 22 6 0 0.645794 5.601360 10.966850 23 6 0 1.875801 5.122807 10.486942 24 6 0 2.198797 5.276643 9.130311 25 6 0 1.304631 5.896007 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988595 28 6 0 1.342938 9.736414 0.693249 29 6 0 0.407534 10.602377 0.147271 30 6 0 -0.664470 10.996176 0.941097 31 6 0 -0.760944 10.509902 2.234353 32 1 0 4.070347 12.227338 4.902229 33 1 0 0.090701 12.798655 3.829362 34 1 0 1.032283 7.882793 5.316701 35 1 0 -2.099168 8.953714 4.149171 36 1 0 -2.714832 7.264419 9.016369 37 1 0 -1.179101 6.595645 10.492200 38 1 0 0.396905 5.487939 12.016531 39 1 0 3.148572 4.907457 8.758166 40 1 0 1.552448 6.009480 7.223282 41 1 0 1.997058 8.581104 2.381971 42 1 0 0.521067 10.960456 -0.869284 43 1 0 -1.421842 11.678356 0.572188 44 1 0 -0.907440 10.855143 5.170803 45 1 0 0.181784 9.945576 6.231837 46 1 0 -0.407542 6.442084 3.701685 47 1 0 -2.179266 6.492770 3.644794 48 1 0 -1.228693 7.381411 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806422 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390530 3.511870 5.527333 3.005356 0.000000 6 N 6.195253 4.786567 5.642125 3.102068 1.358620 7 N 7.521479 4.639827 5.517703 4.776117 2.198799 8 N 2.566950 5.242648 7.467061 2.832994 4.553548 9 N 9.351854 12.655766 13.353243 9.107037 10.522620 10 C 7.371356 5.257151 5.601361 4.200874 2.081944 11 C 6.333108 3.419193 5.444920 4.108495 1.349967 12 C 3.972752 2.954427 5.855869 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442615 3.834663 15 C 3.767844 3.929563 5.584691 2.916126 5.039250 16 C 1.743192 4.193254 7.170871 2.972289 4.316164 17 C 1.712778 6.225653 9.545144 5.027332 5.968514 18 C 2.547732 6.283742 8.836651 4.141417 5.495395 19 C 8.185856 11.530424 12.433131 8.066909 9.504883 20 C 3.980545 7.573193 9.575708 4.831143 6.284405 21 C 4.689026 8.672843 10.953686 6.185119 7.344652 22 C 6.064040 9.901530 11.777623 7.072151 8.287486 23 C 6.766772 10.173404 11.375290 6.857111 8.319873 24 C 6.303004 9.258988 10.055499 5.665711 7.401318 25 C 4.991266 7.934450 9.086668 4.519702 6.333490 26 C 5.212536 2.375383 3.627741 2.352383 2.869705 27 C 6.393412 3.626858 2.350610 2.642181 3.596462 28 C 7.550393 4.080994 1.347045 4.027777 4.537799 29 C 7.772224 3.622122 2.354021 4.941210 4.900574 30 C 6.839012 2.350311 3.611551 4.792171 4.388053 31 C 5.521166 1.361283 4.067239 3.678920 3.379328 32 H 8.287191 6.308306 5.978226 4.876680 3.123476 33 H 6.261981 2.781399 5.684711 4.652534 2.134586 34 H 4.176944 4.772645 5.737397 0.973540 3.421777 35 H 2.827727 2.316083 6.167298 3.358816 4.033116 36 H 2.444854 7.112507 10.621202 6.089029 6.869032 37 H 4.402769 8.686779 11.475998 6.703904 7.605724 38 H 6.756448 10.767652 12.835867 8.107759 9.165111 39 H 7.133432 9.701814 9.904219 5.828867 7.706017 40 H 4.942602 7.310854 8.057563 3.620670 5.761754 41 H 6.559473 4.515544 2.591270 2.246994 3.837713 42 H 8.803278 4.510668 2.595920 5.984756 5.857772 43 H 7.264569 2.562312 4.511242 5.760903 5.065349 44 H 3.722407 2.353767 6.364871 3.362122 2.057698 45 H 3.608893 3.924612 6.695733 2.604273 2.064520 46 H 4.261738 4.762675 5.517310 2.577102 5.221341 47 H 3.561549 4.510446 6.540253 3.914634 5.947737 48 H 4.657980 3.647274 4.821305 3.282497 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856035 6.720895 0.000000 9 N 9.880385 12.119895 7.633396 0.000000 10 C 1.326660 1.359378 6.163305 10.952667 0.000000 11 C 2.215242 1.322381 5.802420 11.828405 2.082995 12 C 2.447473 3.601515 3.330016 10.004797 3.473956 13 C 3.207065 4.407288 2.986697 10.046594 4.215799 14 C 4.649059 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873499 3.149658 10.342602 6.713840 16 C 4.969039 6.487229 1.306935 8.894886 6.191883 17 C 6.459076 8.140165 2.311142 7.761823 7.728999 18 C 5.744222 7.660536 1.378913 6.863047 7.061681 19 C 8.941316 11.189119 6.481599 1.169066 10.067379 20 C 6.237573 8.344116 2.458080 5.399325 7.546452 21 C 7.286042 9.360428 3.740119 4.834658 8.561283 22 C 8.038987 10.194136 4.881402 3.513951 9.270706 23 C 7.881970 10.123271 5.089519 2.593180 9.077239 24 C 6.922376 9.191462 4.239566 3.515749 8.125023 25 C 6.039192 8.263500 2.856004 4.837378 7.312746 26 C 3.643245 4.128040 4.446671 11.409490 4.248030 27 C 3.952119 4.385785 5.226630 11.642116 4.357479 28 C 4.918928 4.777878 6.574990 12.974515 5.004462 29 C 5.552609 4.951069 7.235639 14.029526 5.518919 30 C 5.332183 4.711063 6.699509 13.846437 5.424419 31 C 4.435198 4.291556 5.366327 12.599317 4.814525 32 H 2.100168 2.148738 6.885951 10.973617 1.081388 33 H 3.241929 2.153459 6.144768 12.585957 3.145405 34 H 3.443892 5.363328 2.010192 8.228217 4.680082 35 H 5.082798 5.897934 3.324712 10.952835 6.025154 36 H 7.347318 9.004022 3.354551 7.716393 8.599030 37 H 7.700595 9.645745 4.088898 5.638206 8.961926 38 H 8.930878 11.043918 5.844186 3.493941 10.136591 39 H 7.083653 9.357096 4.875632 3.497669 8.213512 40 H 5.453526 7.657767 2.495828 5.652341 6.713963 41 H 3.856479 4.717926 4.988229 10.872143 4.372496 42 H 6.461342 5.622916 8.310418 15.045035 6.277033 43 H 6.113332 5.232332 7.451140 14.734225 6.123191 44 H 3.296974 3.924173 3.825353 10.738999 4.120956 45 H 2.625371 4.224163 2.732718 9.029410 3.830986 46 H 5.624530 7.047696 2.957848 9.607866 6.689421 47 H 6.661498 7.842825 3.453825 10.519045 7.715660 48 H 5.895607 6.772263 4.157422 11.301403 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100243 4.665222 4.790984 3.907863 4.701208 18 C 6.752525 4.300293 4.268138 3.664742 4.344841 19 C 10.824859 8.918110 8.954650 8.915428 9.236509 20 C 7.604729 5.292655 5.291704 4.925258 5.461590 21 C 8.635640 6.386919 6.566385 6.147953 6.742717 22 C 9.596794 7.465775 7.634574 7.344875 7.855235 23 C 9.653681 7.627992 7.656016 7.542655 7.914030 24 C 8.744911 6.740535 6.597703 6.588671 6.859728 25 C 7.683108 5.526185 5.331796 5.225053 5.556330 26 C 3.246002 2.521869 1.519405 2.531644 3.014471 27 C 3.883239 3.605630 2.533142 3.606131 3.647278 28 C 4.445688 4.741536 3.805401 4.755036 4.661642 29 C 4.505436 5.089123 4.347359 5.119208 5.140531 30 C 3.956286 4.385211 3.843009 4.429214 4.714281 31 C 3.284798 3.094347 2.554124 3.136399 3.689769 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688181 4.728252 5.888664 34 H 4.666405 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970105 5.605941 5.843113 4.944191 5.711595 37 H 8.835374 6.575812 6.874485 6.320231 7.015886 38 H 10.448268 8.352272 8.609773 8.280079 8.829040 39 H 9.027949 7.177380 6.926029 7.062039 7.208183 40 H 7.096723 4.991543 4.581050 4.591885 4.798156 41 H 4.367047 3.856999 2.731054 3.843268 3.763802 42 H 5.321658 6.136787 5.430822 6.169833 6.107952 43 H 4.457036 5.054903 4.690578 5.111397 5.450631 44 H 2.659799 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168475 4.191473 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170568 1.092352 48 H 5.798582 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693982 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269871 1.424114 2.806147 24 C 5.537403 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343489 6.781645 27 C 4.873577 7.236566 6.587200 10.638899 7.431946 28 C 6.124172 8.520644 7.937115 11.989098 8.813138 29 C 6.565298 8.951097 8.559979 13.004780 9.582455 30 C 5.851571 8.152257 7.944984 12.773382 9.095205 31 C 4.507566 6.787434 6.584072 11.507729 7.753432 32 H 7.057046 8.507907 7.740651 10.170746 8.059789 33 H 5.518747 7.246697 7.083312 11.545643 8.085255 34 H 2.499448 4.261480 3.254189 7.163655 3.862320 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937629 37 H 4.833329 2.705002 2.725785 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905263 7.166948 6.337470 9.912357 7.000304 42 H 7.629592 10.017274 9.638269 14.034362 10.657042 43 H 6.491891 8.693150 8.630863 13.643547 9.852466 44 H 3.087391 4.704211 4.657569 9.628749 5.810779 45 H 2.635486 3.934286 3.485102 7.940275 4.364389 46 H 2.767035 4.827865 4.182985 8.539178 5.062358 47 H 2.709160 4.544882 4.408954 9.405560 5.572301 48 H 3.437284 5.731460 5.399260 10.211815 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080037 7.953351 6.729251 27 C 8.786545 9.710291 9.469293 8.228963 7.124396 28 C 10.167530 11.096466 10.839084 9.581548 8.497252 29 C 10.895243 11.921838 11.793655 10.595615 9.433062 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975845 10.115790 10.201885 9.148842 7.875294 32 H 9.038101 9.613053 9.299431 8.348146 7.687473 33 H 9.095377 10.151498 10.316424 9.440593 8.298576 34 H 5.222340 6.105612 5.921186 4.764073 3.572307 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146581 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873355 3.397384 2.142796 1.084555 41 H 8.376254 9.187216 8.812780 7.516665 6.511051 42 H 11.975129 12.993442 12.840456 11.623786 10.480674 43 H 11.045303 12.216955 12.334992 11.284167 10.008606 44 H 6.800198 7.975521 8.298641 7.513060 6.253807 45 H 5.387974 6.442660 6.650919 5.853924 4.671859 46 H 6.405686 7.389110 7.279688 6.133615 4.911917 47 H 6.747354 7.898612 8.070648 7.123011 5.823593 48 H 7.807942 8.906282 8.912276 7.802882 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137270 5.033451 5.599909 6.218224 6.294824 33 H 3.331191 4.159329 4.558577 4.299047 3.487303 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991328 4.940052 5.001685 4.064695 36 H 7.256384 8.307046 9.583872 9.977577 9.129075 37 H 8.385500 9.232232 10.594553 11.206644 10.528679 38 H 10.114414 10.744327 12.131004 12.924276 12.415008 39 H 8.172409 8.265990 9.571940 10.681429 10.616891 40 H 5.888072 6.165054 7.521654 8.513252 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198934 4.239025 45 H 3.452433 4.428801 5.662861 6.124075 5.460022 46 H 3.367961 3.681515 4.792440 5.532291 5.331661 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901837 4.280965 3.955185 31 32 33 34 35 31 C 0.000000 32 H 5.780011 0.000000 33 H 2.916804 4.161133 0.000000 34 H 4.429247 5.317583 5.221537 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768307 9.359240 8.087263 5.301962 5.188678 37 H 9.148131 9.514223 9.191471 5.773453 6.829423 38 H 11.056751 10.465514 10.980441 7.143302 8.951945 39 H 9.446262 8.324577 9.793605 5.017469 8.071791 40 H 7.105984 7.098512 7.729703 2.723037 5.608295 41 H 3.368773 4.893389 4.849420 3.167186 4.476707 42 H 3.388084 6.892948 5.063740 6.928185 6.006458 43 H 2.136554 7.015324 3.761919 6.552818 4.547225 44 H 2.960302 5.170436 2.563784 3.552277 2.465640 45 H 4.145731 4.700555 3.730984 2.411617 3.244077 46 H 4.338790 7.413633 6.377345 2.599425 3.061066 47 H 4.487575 8.574618 6.704550 3.878335 2.513375 48 H 3.170203 7.589855 5.745142 3.689988 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456500 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933412 10.244653 7.448325 5.499930 42 H 11.038925 12.289242 14.000289 11.671777 9.542827 43 H 9.615553 11.148969 13.137811 11.564774 9.231447 44 H 5.563124 6.821612 8.796147 8.043344 5.808974 45 H 4.830384 5.587910 7.306127 6.369209 4.284220 46 H 5.851982 6.835933 8.407984 6.369382 4.053437 47 H 5.453081 6.920829 8.816594 7.552857 5.192768 48 H 6.739348 8.086655 9.892514 8.071558 5.697265 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624386 6.207606 4.699952 0.000000 45 H 4.469729 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493978 6.183939 4.677958 4.361585 47 H 4.837100 6.901370 6.074940 4.793385 4.918254 48 H 3.442176 5.181587 4.690905 4.427829 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849871880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2290 2091. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000624 -0.000000402 0.000001471 2 9 -0.000001376 0.000000069 0.000001281 3 9 -0.000002765 0.000000755 -0.000000884 4 8 -0.000000474 0.000000157 -0.000000429 5 7 -0.000000466 0.000000079 -0.000000072 6 7 -0.000000224 0.000000205 -0.000000769 7 7 -0.000000993 0.000000252 -0.000000421 8 7 0.000000560 -0.000000070 0.000000059 9 7 0.000003482 -0.000000406 -0.000002156 10 6 -0.000000577 0.000000257 -0.000000865 11 6 -0.000000953 0.000000260 0.000000009 12 6 -0.000000252 0.000000021 0.000000428 13 6 -0.000000708 0.000000065 0.000000296 14 6 -0.000000480 -0.000000001 0.000000810 15 6 -0.000000874 0.000000079 0.000000606 16 6 0.000000361 -0.000000238 0.000000861 17 6 0.000001265 -0.000000405 0.000001121 18 6 0.000001321 -0.000000371 0.000000308 19 6 0.000003346 -0.000000598 -0.000001427 20 6 0.000001807 -0.000000398 -0.000000190 21 6 0.000002357 -0.000000541 0.000000109 22 6 0.000002912 -0.000000607 -0.000000404 23 6 0.000002666 -0.000000405 -0.000001211 24 6 0.000002020 -0.000000246 -0.000001278 25 6 0.000001624 -0.000000238 -0.000000785 26 6 -0.000001370 0.000000305 0.000000273 27 6 -0.000001696 0.000000437 -0.000000422 28 6 -0.000002394 0.000000652 -0.000000413 29 6 -0.000002728 0.000000568 0.000000246 30 6 -0.000002346 0.000000418 0.000000719 31 6 -0.000001789 0.000000328 0.000000721 32 1 -0.000000577 0.000000353 -0.000001384 33 1 -0.000001093 0.000000157 0.000000613 34 1 0.000000002 0.000000093 -0.000000432 35 1 -0.000000656 -0.000000046 0.000001229 36 1 0.000001770 -0.000000640 0.000001426 37 1 0.000002553 -0.000000651 0.000000529 38 1 0.000003410 -0.000000713 -0.000000355 39 1 0.000001852 -0.000000142 -0.000001751 40 1 0.000001037 -0.000000095 -0.000000866 41 1 -0.000001484 0.000000440 -0.000000769 42 1 -0.000003254 0.000000701 0.000000188 43 1 -0.000002595 0.000000384 0.000001205 44 1 -0.000000333 -0.000000065 0.000000860 45 1 0.000000246 -0.000000103 0.000000172 46 1 -0.000000693 0.000000131 0.000000123 47 1 -0.000000697 0.000000012 0.000000984 48 1 -0.000001365 0.000000202 0.000000635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003482 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000035 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 64 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 162 Trust test= 0.00D+00 RLast= 1.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 0 Eigenvalues --- 0.00169 0.00221 0.00312 0.00579 0.00622 Eigenvalues --- 0.00706 0.00802 0.00953 0.01280 0.01505 Eigenvalues --- 0.01756 0.01857 0.01880 0.01954 0.01989 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02197 0.02205 0.02207 0.02216 0.02229 Eigenvalues --- 0.02241 0.02252 0.02270 0.02334 0.02435 Eigenvalues --- 0.02651 0.02968 0.03805 0.04409 0.04601 Eigenvalues --- 0.04987 0.05245 0.05300 0.05411 0.05595 Eigenvalues --- 0.05723 0.05835 0.06644 0.06898 0.07081 Eigenvalues --- 0.07815 0.08198 0.08610 0.09140 0.12353 Eigenvalues --- 0.12894 0.14777 0.15098 0.15407 0.15664 Eigenvalues --- 0.15851 0.15913 0.15974 0.15996 0.16011 Eigenvalues --- 0.16028 0.16059 0.16299 0.16411 0.17867 Eigenvalues --- 0.19137 0.19297 0.20357 0.20630 0.21480 Eigenvalues --- 0.21751 0.22179 0.22712 0.23053 0.23293 Eigenvalues --- 0.23583 0.23977 0.24653 0.24902 0.24980 Eigenvalues --- 0.25124 0.25298 0.26041 0.26563 0.27024 Eigenvalues --- 0.28368 0.28842 0.30065 0.30389 0.31294 Eigenvalues --- 0.32365 0.33420 0.33902 0.34422 0.34485 Eigenvalues --- 0.34562 0.34700 0.34793 0.34981 0.35329 Eigenvalues --- 0.35398 0.35461 0.35516 0.35524 0.35546 Eigenvalues --- 0.35965 0.35994 0.36132 0.36754 0.37039 Eigenvalues --- 0.38152 0.39182 0.40364 0.41675 0.42218 Eigenvalues --- 0.42582 0.43319 0.44209 0.45377 0.45663 Eigenvalues --- 0.45939 0.46658 0.47077 0.47226 0.48238 Eigenvalues --- 0.48942 0.49412 0.49575 0.49903 0.50413 Eigenvalues --- 0.51659 0.51845 0.53070 0.54518 0.57190 Eigenvalues --- 0.61932 0.62930 1.28067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-9.14689651D-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= 1.68561516D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000402 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 -0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 -0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 -0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 -0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 -0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A43 2.10245 0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 A51 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A55 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A56 2.08980 0.00000 0.00000 -0.00000 -0.00000 2.08980 A57 2.09630 -0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A59 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A60 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 -0.00000 0.00000 -0.00000 -0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A67 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 -0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 -0.00000 0.00000 -0.00000 -0.00000 2.12065 A78 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 -0.00000 0.00000 -0.00000 -0.00000 2.12053 A80 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A81 2.07748 0.00000 0.00000 -0.00000 -0.00000 2.07748 A82 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 A83 2.15122 -0.00000 0.00000 -0.00000 -0.00000 2.15122 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D3 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D4 -3.12078 0.00000 0.00000 0.00000 0.00000 -3.12077 D5 1.21597 0.00000 0.00000 -0.00000 -0.00000 1.21597 D6 -0.88239 -0.00000 0.00000 -0.00000 -0.00000 -0.88240 D7 -2.97685 -0.00000 0.00000 -0.00000 -0.00000 -2.97685 D8 0.01038 0.00000 0.00000 0.00000 0.00000 0.01038 D9 3.04117 0.00000 0.00000 0.00000 0.00000 3.04117 D10 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D11 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D12 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D13 0.12438 0.00000 0.00000 0.00000 0.00000 0.12438 D14 -1.35391 0.00000 0.00000 -0.00000 -0.00000 -1.35391 D15 2.79310 0.00000 0.00000 -0.00000 -0.00000 2.79310 D16 0.75411 -0.00000 0.00000 -0.00000 -0.00000 0.75410 D17 1.65460 0.00000 0.00000 -0.00000 -0.00000 1.65459 D18 -0.48157 0.00000 0.00000 -0.00000 -0.00000 -0.48158 D19 -2.52057 -0.00000 0.00000 -0.00000 -0.00000 -2.52057 D20 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D21 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D22 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D23 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D24 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D25 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D26 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D27 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D28 0.00824 -0.00000 0.00000 -0.00000 -0.00000 0.00824 D29 -3.14094 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D47 -1.02048 -0.00000 0.00000 -0.00000 -0.00000 -1.02049 D48 0.01566 -0.00000 0.00000 -0.00000 -0.00000 0.01566 D49 -3.09956 -0.00000 0.00000 -0.00000 -0.00000 -3.09956 D50 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 D51 -1.01524 -0.00000 0.00000 -0.00000 -0.00000 -1.01524 D52 -2.07864 0.00000 0.00000 -0.00000 -0.00000 -2.07864 D53 1.08932 -0.00000 0.00000 -0.00000 -0.00000 1.08932 D54 1.02079 -0.00000 0.00000 0.00000 0.00000 1.02079 D55 3.11785 -0.00000 0.00000 0.00000 0.00000 3.11785 D56 -1.07039 -0.00000 0.00000 0.00000 0.00000 -1.07039 D57 -1.11987 0.00000 0.00000 0.00000 0.00000 -1.11987 D58 0.97719 0.00000 0.00000 0.00000 0.00000 0.97719 D59 3.07214 0.00000 0.00000 0.00000 0.00000 3.07214 D60 3.09148 -0.00000 0.00000 0.00000 0.00000 3.09148 D61 -1.09465 -0.00000 0.00000 0.00000 0.00000 -1.09465 D62 1.00030 -0.00000 0.00000 0.00000 0.00000 1.00030 D63 2.27946 -0.00000 0.00000 -0.00000 -0.00000 2.27946 D64 -0.86686 -0.00000 0.00000 -0.00000 -0.00000 -0.86686 D65 -1.85464 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0.00000 0.00000 0.00000 0.00313 D84 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D85 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D86 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D87 -3.12735 -0.00000 0.00000 -0.00000 -0.00000 -3.12735 D88 0.00890 -0.00000 0.00000 -0.00000 -0.00000 0.00890 D89 3.14044 -0.00000 0.00000 0.00000 0.00000 3.14044 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00416 -0.00000 0.00000 0.00000 0.00000 0.00416 D92 -3.13587 0.00000 0.00000 0.00000 0.00000 -3.13587 D93 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D94 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D95 -0.00182 -0.00000 0.00000 -0.00000 -0.00000 -0.00182 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D100 0.00433 0.00000 0.00000 0.00000 0.00000 0.00433 D101 -3.12288 0.00000 0.00000 0.00000 0.00000 -3.12288 D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-9.269687D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119139 6.732518 2 9 0 -1.803776 10.940491 2.996050 3 9 0 2.389831 9.349993 -0.061223 4 8 0 1.184742 8.320884 4.460774 5 7 0 1.092980 11.284485 4.951489 6 7 0 2.380358 11.051877 5.318093 7 7 0 2.220247 12.969416 4.100023 8 7 0 -0.463667 7.306941 6.529714 9 7 0 3.539810 3.964045 12.103398 10 6 0 3.003848 12.093694 4.783391 11 6 0 1.024063 12.419382 4.223703 12 6 0 0.045828 10.324109 5.215891 13 6 0 0.056652 9.131727 4.223251 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270194 7.079251 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392682 8.099642 18 6 0 -0.862688 7.023908 7.818930 19 6 0 2.790179 4.486663 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645796 5.601359 10.966849 23 6 0 1.875801 5.122803 10.486940 24 6 0 2.198796 5.276639 9.130308 25 6 0 1.304630 5.896005 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988599 28 6 0 1.342942 9.736414 0.693252 29 6 0 0.407538 10.602375 0.147272 30 6 0 -0.664470 10.996172 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070345 12.227339 4.902233 33 1 0 0.090702 12.798654 3.829353 34 1 0 1.032282 7.882798 5.316705 35 1 0 -2.099170 8.953714 4.149173 36 1 0 -2.714831 7.264421 9.016372 37 1 0 -1.179097 6.595649 10.492202 38 1 0 0.396909 5.487939 12.016531 39 1 0 3.148570 4.907450 8.758162 40 1 0 1.552447 6.009478 7.223281 41 1 0 1.997060 8.581107 2.381977 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421842 11.678350 0.572183 44 1 0 -0.907443 10.855147 5.170799 45 1 0 0.181779 9.945582 6.231837 46 1 0 -0.407541 6.442086 3.701687 47 1 0 -2.179266 6.492770 3.644796 48 1 0 -1.228694 7.381411 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390530 3.511874 5.527329 3.005355 0.000000 6 N 6.195251 4.786571 5.642123 3.102067 1.358620 7 N 7.521480 4.639833 5.517695 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353236 9.107035 10.522625 10 C 7.371355 5.257157 5.601357 4.200871 2.081944 11 C 6.333111 3.419199 5.444912 4.108492 1.349967 12 C 3.972752 2.954429 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170870 2.972287 4.316165 17 C 1.712778 6.225655 9.545143 5.027331 5.968514 18 C 2.547732 6.283744 8.836648 4.141415 5.495395 19 C 8.185857 11.530428 12.433125 8.066908 9.504888 20 C 3.980545 7.573196 9.575704 4.831141 6.284407 21 C 4.689027 8.672846 10.953682 6.185116 7.344654 22 C 6.064040 9.901534 11.777619 7.072149 8.287488 23 C 6.766773 10.173407 11.375285 6.857110 8.319878 24 C 6.303004 9.258991 10.055494 5.665711 7.401323 25 C 4.991266 7.934452 9.086663 4.519701 6.333494 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642180 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772226 3.622122 2.354021 4.941209 4.900572 30 C 6.839014 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287189 6.308312 5.978223 4.876677 3.123476 33 H 6.261986 2.781404 5.684702 4.652531 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316082 6.167301 3.358816 4.033116 36 H 2.444855 7.112509 10.621201 6.089027 6.869033 37 H 4.402770 8.686782 11.475995 6.703902 7.605724 38 H 6.756449 10.767656 12.835862 8.107757 9.165113 39 H 7.133431 9.701816 9.904213 5.828867 7.706023 40 H 4.942601 7.310855 8.057559 3.620669 5.761758 41 H 6.559473 4.515544 2.591270 2.246993 3.837709 42 H 8.803281 4.510668 2.595920 5.984756 5.857770 43 H 7.264572 2.562312 4.511242 5.760903 5.065351 44 H 3.722409 2.353769 6.364870 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762672 5.517310 2.577103 5.221341 47 H 3.561550 4.510442 6.540255 3.914635 5.947736 48 H 4.657980 3.647269 4.821307 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880388 12.119899 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952669 0.000000 11 C 2.215242 1.322381 5.802420 11.828411 2.082996 12 C 2.447473 3.601515 3.330018 10.004803 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342599 6.713839 16 C 4.969037 6.487230 1.306935 8.894886 6.191882 17 C 6.459073 8.140166 2.311142 7.761824 7.728997 18 C 5.744220 7.660536 1.378913 6.863047 7.061679 19 C 8.941319 11.189123 6.481599 1.169066 10.067381 20 C 6.237572 8.344117 2.458080 5.399326 7.546450 21 C 7.286039 9.360429 3.740119 4.834659 8.561281 22 C 8.038986 10.194138 4.881402 3.513952 9.270705 23 C 7.881971 10.123274 5.089519 2.593180 9.077240 24 C 6.922378 9.191465 4.239566 3.515748 8.125025 25 C 6.039193 8.263502 2.856004 4.837378 7.312746 26 C 3.643246 4.128039 4.446671 11.409489 4.248030 27 C 3.952118 4.385779 5.226628 11.642112 4.357476 28 C 4.918927 4.777872 6.574988 12.974510 5.004459 29 C 5.552609 4.951065 7.235638 14.029523 5.518918 30 C 5.332185 4.711063 6.699509 13.846436 5.424421 31 C 4.435200 4.291558 5.366327 12.599318 4.814528 32 H 2.100168 2.148739 6.885948 10.973617 1.081388 33 H 3.241929 2.153459 6.144770 12.585964 3.145405 34 H 3.443889 5.363325 2.010191 8.228216 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347315 9.004024 3.354551 7.716394 8.599028 37 H 7.700591 9.645745 4.088898 5.638207 8.961923 38 H 8.930876 11.043919 5.844187 3.493942 10.136590 39 H 7.083658 9.357100 4.875632 3.497669 8.213516 40 H 5.453528 7.657769 2.495828 5.652341 6.713964 41 H 3.856476 4.717918 4.988226 10.872137 4.372491 42 H 6.461342 5.622912 8.310417 15.045032 6.277032 43 H 6.113335 5.232335 7.451141 14.734226 6.123195 44 H 3.296974 3.924174 3.825357 10.739007 4.120956 45 H 2.625370 4.224163 2.732720 9.029418 3.830986 46 H 5.624529 7.047693 2.957847 9.607862 6.689419 47 H 6.661498 7.842824 3.453825 10.519041 7.715660 48 H 5.895607 6.772261 4.157421 11.301400 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790984 3.907863 4.701209 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824865 8.918115 8.954650 8.915427 9.236507 20 C 7.604732 5.292658 5.291704 4.925257 5.461589 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596799 7.465779 7.634574 7.344875 7.855234 23 C 9.653686 7.627997 7.656016 7.542655 7.914028 24 C 8.744915 6.740540 6.597704 6.588671 6.859725 25 C 7.683111 5.526190 5.331796 5.225052 5.556327 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661643 29 C 4.505431 5.089122 4.347359 5.119209 5.140531 30 C 3.956284 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888662 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970108 5.605942 5.843113 4.944191 5.711596 37 H 8.835376 6.575813 6.874484 6.320231 7.015887 38 H 10.448273 8.352276 8.609773 8.280079 8.829040 39 H 9.027955 7.177387 6.926030 7.062038 7.208180 40 H 7.096727 4.991548 4.581051 4.591884 4.798153 41 H 4.367040 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136786 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269872 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873576 7.236565 6.587199 10.638896 7.431943 28 C 6.124172 8.520644 7.937114 11.989094 8.813136 29 C 6.565298 8.951098 8.559978 13.004777 9.582454 30 C 5.851572 8.152259 7.944985 12.773383 9.095205 31 C 4.507566 6.787436 6.584072 11.507730 7.753433 32 H 7.057045 8.507903 7.740647 10.170745 8.059785 33 H 5.518750 7.246702 7.083316 11.545650 8.085260 34 H 2.499448 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672602 3.409496 39 H 6.178501 5.896209 4.631602 2.673853 3.409480 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337466 9.912352 7.000300 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693153 8.630864 13.643548 9.852467 44 H 3.087394 4.704214 4.657573 9.628757 5.810784 45 H 2.635486 3.934286 3.485104 7.940282 4.364392 46 H 2.767035 4.827866 4.182985 8.539175 5.062356 47 H 2.709160 4.544883 4.408954 9.405557 5.572300 48 H 3.437284 5.731460 5.399260 10.211812 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469290 8.228960 7.124393 28 C 10.167527 11.096463 10.839081 9.581545 8.497248 29 C 10.895242 11.921836 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492285 10.391081 9.145836 31 C 8.975847 10.115791 10.201886 9.148842 7.875294 32 H 9.038096 9.613049 9.299430 8.348146 7.687472 33 H 9.095383 10.151505 10.316431 9.440598 8.298581 34 H 5.222337 6.105610 5.921185 4.764073 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187211 8.812775 7.516660 6.511046 42 H 11.975128 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800203 7.975527 8.298649 7.513067 6.253813 45 H 5.387977 6.442664 6.650925 5.853931 4.671865 46 H 6.405685 7.389108 7.279685 6.133611 4.911914 47 H 6.747354 7.898611 8.070645 7.123008 5.823590 48 H 7.807942 8.906281 8.912274 7.802879 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137271 5.033450 5.599907 6.218225 6.294828 33 H 3.331188 4.159323 4.558569 4.299041 3.487300 34 H 3.189996 3.604749 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385499 9.232230 10.594551 11.206643 10.528680 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172409 8.265987 9.571936 10.681426 10.616890 40 H 5.888071 6.165051 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367960 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317579 5.221535 0.000000 35 H 2.806974 7.024716 4.436372 3.509413 0.000000 36 H 7.768308 9.359236 8.087269 5.301960 5.188678 37 H 9.148132 9.514217 9.191476 5.773450 6.829424 38 H 11.056753 10.465509 10.980447 7.143299 8.951946 39 H 9.446262 8.324580 9.793611 5.017469 8.071791 40 H 7.105984 7.098512 7.729707 2.723037 5.608295 41 H 3.368773 4.893385 4.849413 3.167185 4.476708 42 H 3.388084 6.892949 5.063733 6.928185 6.006461 43 H 2.136554 7.015329 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338788 7.413632 6.377344 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170200 7.589855 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448320 5.499926 42 H 11.038927 12.289241 14.000287 11.671773 9.542824 43 H 9.615556 11.148971 13.137814 11.564774 9.231447 44 H 5.563128 6.821616 8.796153 8.043352 5.808980 45 H 4.830384 5.587911 7.306131 6.369218 4.284227 46 H 5.851982 6.835933 8.407982 6.369378 4.053434 47 H 5.453082 6.920831 8.816593 7.552853 5.192764 48 H 6.739348 8.086655 9.892514 8.071554 5.697262 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132355 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793386 4.918254 48 H 3.442179 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850321824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000001 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1474. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1474. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3408 2034. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000670 -0.000000330 0.000001425 2 9 -0.000001426 0.000000149 0.000001357 3 9 -0.000002749 0.000000782 -0.000000882 4 8 -0.000000468 0.000000174 -0.000000390 5 7 -0.000000439 0.000000075 -0.000000007 6 7 -0.000000296 0.000000182 -0.000000683 7 7 -0.000000914 0.000000336 -0.000000419 8 7 0.000000414 -0.000000106 0.000000165 9 7 0.000003496 -0.000000440 -0.000002107 10 6 -0.000000649 0.000000311 -0.000000942 11 6 -0.000000879 0.000000142 0.000000153 12 6 -0.000000280 -0.000000024 0.000000271 13 6 -0.000000623 0.000000112 0.000000175 14 6 -0.000000598 -0.000000045 0.000000865 15 6 -0.000000809 0.000000107 0.000000660 16 6 0.000000353 -0.000000231 0.000000801 17 6 0.000001249 -0.000000503 0.000001124 18 6 0.000001428 -0.000000341 0.000000305 19 6 0.000003238 -0.000000487 -0.000001588 20 6 0.000001807 -0.000000396 -0.000000119 21 6 0.000002423 -0.000000583 0.000000147 22 6 0.000003005 -0.000000631 -0.000000483 23 6 0.000002639 -0.000000382 -0.000001186 24 6 0.000001974 -0.000000249 -0.000001194 25 6 0.000001673 -0.000000300 -0.000000755 26 6 -0.000001428 0.000000245 0.000000242 27 6 -0.000001671 0.000000434 -0.000000395 28 6 -0.000002458 0.000000635 -0.000000414 29 6 -0.000002746 0.000000571 0.000000229 30 6 -0.000002310 0.000000394 0.000000689 31 6 -0.000001661 0.000000277 0.000000677 32 1 -0.000000554 0.000000343 -0.000001423 33 1 -0.000001179 0.000000173 0.000000548 34 1 -0.000000013 0.000000064 -0.000000424 35 1 -0.000000648 -0.000000057 0.000001205 36 1 0.000001787 -0.000000638 0.000001405 37 1 0.000002534 -0.000000646 0.000000522 38 1 0.000003392 -0.000000705 -0.000000375 39 1 0.000001869 -0.000000135 -0.000001757 40 1 0.000001027 -0.000000090 -0.000000858 41 1 -0.000001492 0.000000474 -0.000000804 42 1 -0.000003257 0.000000700 0.000000208 43 1 -0.000002617 0.000000403 0.000001204 44 1 -0.000000291 -0.000000060 0.000000850 45 1 0.000000279 -0.000000072 0.000000248 46 1 -0.000000704 0.000000143 0.000000124 47 1 -0.000000721 0.000000006 0.000000989 48 1 -0.000001377 0.000000214 0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003496 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000030 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 62 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 163 Trust test= 0.00D+00 RLast= 1.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 -1 Eigenvalues --- 0.00169 0.00221 0.00310 0.00578 0.00624 Eigenvalues --- 0.00707 0.00803 0.00956 0.01285 0.01505 Eigenvalues --- 0.01756 0.01857 0.01878 0.01953 0.01989 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02197 0.02204 0.02207 0.02216 0.02229 Eigenvalues --- 0.02241 0.02251 0.02270 0.02334 0.02436 Eigenvalues --- 0.02655 0.02969 0.03795 0.04419 0.04601 Eigenvalues --- 0.04989 0.05246 0.05301 0.05411 0.05595 Eigenvalues --- 0.05738 0.05831 0.06626 0.06888 0.07064 Eigenvalues --- 0.07809 0.08199 0.08623 0.09124 0.12352 Eigenvalues --- 0.12881 0.14776 0.15125 0.15406 0.15656 Eigenvalues --- 0.15853 0.15910 0.15975 0.15996 0.16010 Eigenvalues --- 0.16027 0.16060 0.16298 0.16412 0.17861 Eigenvalues --- 0.19101 0.19293 0.20400 0.20628 0.21481 Eigenvalues --- 0.21746 0.22184 0.22713 0.23057 0.23296 Eigenvalues --- 0.23581 0.23976 0.24577 0.24877 0.24983 Eigenvalues --- 0.25132 0.25293 0.26049 0.26560 0.27017 Eigenvalues --- 0.28292 0.28763 0.30055 0.30377 0.31228 Eigenvalues --- 0.32370 0.33409 0.33909 0.34410 0.34485 Eigenvalues --- 0.34551 0.34687 0.34785 0.34965 0.35328 Eigenvalues --- 0.35398 0.35452 0.35514 0.35524 0.35543 Eigenvalues --- 0.35959 0.35981 0.36133 0.36750 0.37018 Eigenvalues --- 0.38126 0.39169 0.40318 0.41743 0.42210 Eigenvalues --- 0.42619 0.43309 0.44170 0.45371 0.45663 Eigenvalues --- 0.45892 0.46657 0.47061 0.47229 0.48227 Eigenvalues --- 0.48929 0.49426 0.49584 0.49944 0.50462 Eigenvalues --- 0.51627 0.51836 0.53067 0.54522 0.57104 Eigenvalues --- 0.61931 0.62944 1.27949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-7.48319310D-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= 1.68640918D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000404 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 -0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76613 R32 2.69119 -0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 -0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 -0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 -0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 -0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 -0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 -0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 0.00000 0.00000 -0.00000 -0.00000 1.98707 A40 2.13953 -0.00000 0.00000 -0.00000 -0.00000 2.13953 A41 2.15658 0.00000 0.00000 0.00000 0.00000 2.15658 A42 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A43 2.10245 0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20323 -0.00000 0.00000 -0.00000 -0.00000 2.20323 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 -0.00000 0.00000 -0.00000 -0.00000 2.09630 A58 2.09860 -0.00000 0.00000 0.00000 0.00000 2.09860 A59 2.08828 0.00000 0.00000 0.00000 0.00000 2.08829 A60 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A62 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A63 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 -0.00000 0.00000 -0.00000 -0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A68 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 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3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.573476D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119136 6.732516 2 9 0 -1.803772 10.940496 2.996054 3 9 0 2.389827 9.349991 -0.061227 4 8 0 1.184742 8.320881 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051874 5.318093 7 7 0 2.220250 12.969415 4.100026 8 7 0 -0.463668 7.306940 6.529713 9 7 0 3.539811 3.964054 12.103403 10 6 0 3.003850 12.093691 4.783390 11 6 0 1.024065 12.419381 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270196 7.079252 3.493594 16 6 0 -1.411893 7.883538 5.839436 17 6 0 -2.157585 7.392678 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790180 4.486670 11.374266 20 6 0 0.071712 6.376192 8.740875 21 6 0 -0.238646 6.219871 10.101287 22 6 0 0.645794 5.601358 10.966849 23 6 0 1.875802 5.122807 10.486941 24 6 0 2.198799 5.276646 9.130310 25 6 0 1.304632 5.896009 8.273030 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243578 9.251476 1.988597 28 6 0 1.342939 9.736413 0.693250 29 6 0 0.407536 10.602376 0.147271 30 6 0 -0.664469 10.996175 0.941096 31 6 0 -0.760944 10.509902 2.234352 32 1 0 4.070348 12.227336 4.902231 33 1 0 0.090704 12.798654 3.829358 34 1 0 1.032281 7.882794 5.316702 35 1 0 -2.099169 8.953715 4.149172 36 1 0 -2.714833 7.264416 9.016370 37 1 0 -1.179102 6.595641 10.492199 38 1 0 0.396905 5.487936 12.016530 39 1 0 3.148575 4.907461 8.758166 40 1 0 1.552450 6.009483 7.223282 41 1 0 1.997058 8.581103 2.381973 42 1 0 0.521070 10.960454 -0.869284 43 1 0 -1.421841 11.678355 0.572186 44 1 0 -0.907440 10.855145 5.170801 45 1 0 0.181782 9.945578 6.231837 46 1 0 -0.407544 6.442086 3.701685 47 1 0 -2.179268 6.492772 3.644794 48 1 0 -1.228696 7.381413 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235446 4.791636 0.000000 5 N 5.390532 3.511872 5.527332 3.005355 0.000000 6 N 6.195255 4.786569 5.642125 3.102068 1.358620 7 N 7.521482 4.639829 5.517700 4.776116 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655766 13.353239 9.107035 10.522618 10 C 7.371358 5.257153 5.601360 4.200873 2.081944 11 C 6.333112 3.419195 5.444917 4.108494 1.349967 12 C 3.972754 2.954428 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767843 3.929561 5.584691 2.916127 5.039250 16 C 1.743192 4.193255 7.170870 2.972288 4.316165 17 C 1.712778 6.225655 9.545144 5.027332 5.968516 18 C 2.547732 6.283743 8.836649 4.141416 5.495395 19 C 8.185857 11.530425 12.433128 8.066907 9.504882 20 C 3.980545 7.573195 9.575706 4.831142 6.284405 21 C 4.689027 8.672846 10.953685 6.185118 7.344653 22 C 6.064040 9.901532 11.777621 7.072150 8.287486 23 C 6.766773 10.173405 11.375287 6.857110 8.319872 24 C 6.303005 9.258989 10.055495 5.665709 7.401316 25 C 4.991267 7.934450 9.086665 4.519700 6.333488 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626859 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027777 4.537798 29 C 7.772226 3.622122 2.354021 4.941210 4.900574 30 C 6.839014 2.350311 3.611551 4.792171 4.388054 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287192 6.308308 5.978226 4.876679 3.123476 33 H 6.261986 2.781400 5.684707 4.652532 2.134586 34 H 4.176944 4.772646 5.737396 0.973540 3.421776 35 H 2.827727 2.316083 6.167299 3.358816 4.033116 36 H 2.444855 7.112510 10.621202 6.089029 6.869035 37 H 4.402769 8.686781 11.475997 6.703904 7.605726 38 H 6.756448 10.767655 12.835865 8.107758 9.165112 39 H 7.133432 9.701813 9.904214 5.828865 7.706014 40 H 4.942602 7.310853 8.057560 3.620667 5.761751 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803280 4.510668 2.595920 5.984756 5.857771 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722411 2.353767 6.364871 3.362122 2.057698 45 H 3.608895 3.924612 6.695733 2.604274 2.064520 46 H 4.261737 4.762674 5.517309 2.577103 5.221341 47 H 3.561548 4.510445 6.540254 3.914635 5.947737 48 H 4.657979 3.647271 4.821306 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880382 12.119892 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952663 0.000000 11 C 2.215242 1.322381 5.802419 11.828404 2.082995 12 C 2.447473 3.601515 3.330016 10.004797 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695357 6.873499 3.149659 10.342603 6.713840 16 C 4.969039 6.487230 1.306935 8.894886 6.191883 17 C 6.459077 8.140168 2.311142 7.761823 7.729000 18 C 5.744221 7.660536 1.378913 6.863048 7.061681 19 C 8.941313 11.189117 6.481600 1.169066 10.067376 20 C 6.237572 8.344116 2.458080 5.399325 7.546450 21 C 7.286041 9.360429 3.740119 4.834658 8.561283 22 C 8.038986 10.194136 4.881402 3.513951 9.270705 23 C 7.881967 10.123269 5.089520 2.593180 9.077235 24 C 6.922371 9.191458 4.239567 3.515749 8.125018 25 C 6.039188 8.263497 2.856005 4.837378 7.312742 26 C 3.643246 4.128040 4.446670 11.409488 4.248031 27 C 3.952120 4.385783 5.226629 11.642114 4.357478 28 C 4.918928 4.777876 6.574989 12.974512 5.004462 29 C 5.552610 4.951068 7.235638 14.029524 5.518919 30 C 5.332185 4.711063 6.699509 13.846436 5.424420 31 C 4.435199 4.291557 5.366327 12.599317 4.814526 32 H 2.100168 2.148738 6.885949 10.973612 1.081388 33 H 3.241929 2.153459 6.144768 12.585957 3.145405 34 H 3.443891 5.363327 2.010191 8.228216 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347319 9.004026 3.354551 7.716394 8.599032 37 H 7.700595 9.645748 4.088898 5.638207 8.961927 38 H 8.930877 11.043919 5.844187 3.493941 10.136591 39 H 7.083648 9.357091 4.875633 3.497669 8.213506 40 H 5.453521 7.657763 2.495829 5.652341 6.713957 41 H 3.856479 4.717923 4.988227 10.872140 4.372495 42 H 6.461343 5.622915 8.310417 15.045033 6.277034 43 H 6.113334 5.232334 7.451140 14.734225 6.123193 44 H 3.296974 3.924174 3.825355 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047694 2.957848 9.607868 6.689420 47 H 6.661498 7.842824 3.453825 10.519046 7.715660 48 H 5.895608 6.772262 4.157422 11.301405 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563971 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500155 2.483934 17 C 7.100246 4.665224 4.790985 3.907863 4.701208 18 C 6.752526 4.300294 4.268137 3.664741 4.344841 19 C 10.824858 8.918110 8.954649 8.915428 9.236510 20 C 7.604730 5.292656 5.291704 4.925258 5.461591 21 C 8.635642 6.386921 6.566386 6.147953 6.742717 22 C 9.596796 7.465776 7.634574 7.344875 7.855236 23 C 9.653681 7.627993 7.656015 7.542656 7.914031 24 C 8.744908 6.740534 6.597702 6.588671 6.859729 25 C 7.683106 5.526185 5.331795 5.225053 5.556331 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883237 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741536 3.805401 4.755037 4.661642 29 C 4.505435 5.089123 4.347359 5.119208 5.140531 30 C 3.956285 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888662 34 H 4.666404 2.635005 1.925440 2.499081 3.044800 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605944 5.843114 4.944191 5.711595 37 H 8.835377 6.575815 6.874485 6.320231 7.015886 38 H 10.448270 8.352274 8.609773 8.280079 8.829041 39 H 9.027946 7.177379 6.926028 7.062039 7.208185 40 H 7.096720 4.991542 4.581048 4.591885 4.798157 41 H 4.367044 3.856999 2.731054 3.843269 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107951 43 H 4.457037 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170815 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806148 24 C 5.537403 4.951561 3.761030 2.451353 2.425935 25 C 4.153572 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638897 7.431944 28 C 6.124172 8.520644 7.937114 11.989096 8.813137 29 C 6.565298 8.951099 8.559978 13.004778 9.582454 30 C 5.851571 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507729 7.753432 32 H 7.057046 8.507907 7.740649 10.170740 8.059786 33 H 5.518748 7.246702 7.083314 11.545643 8.085257 34 H 2.499448 4.261479 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695620 36 H 3.489108 1.080449 2.218592 6.601569 2.937630 37 H 4.833330 2.705002 2.725786 4.580503 2.163292 38 H 6.867834 5.049306 4.643883 2.672602 3.409496 39 H 6.178502 5.896210 4.631603 2.673853 3.409480 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912354 7.000302 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693152 8.630864 13.643547 9.852467 44 H 3.087393 4.704215 4.657571 9.628751 5.810782 45 H 2.635487 3.934288 3.485103 7.940276 4.364390 46 H 2.767035 4.827865 4.182985 8.539180 5.062358 47 H 2.709160 4.544882 4.408954 9.405562 5.572301 48 H 3.437284 5.731459 5.399260 10.211816 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126251 9.080035 7.953350 6.729250 27 C 8.786544 9.710289 9.469291 8.228961 7.124394 28 C 10.167529 11.096465 10.839082 9.581545 8.497249 29 C 10.895243 11.921837 11.793653 10.595613 9.433060 30 C 10.339415 11.460216 11.492284 10.391080 9.145835 31 C 8.975847 10.115790 10.201885 9.148841 7.875293 32 H 9.038099 9.613050 9.299427 8.348140 7.687468 33 H 9.095381 10.151501 10.316425 9.440591 8.298575 34 H 5.222339 6.105611 5.921185 4.764072 3.572305 35 H 6.809047 8.077985 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301697 4.310591 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142796 1.084555 41 H 8.376252 9.187214 8.812777 7.516661 6.511048 42 H 11.975129 12.993441 12.840454 11.623783 10.480671 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800201 7.975524 8.298643 7.513061 6.253808 45 H 5.387977 6.442662 6.650920 5.853924 4.671859 46 H 6.405686 7.389111 7.279689 6.133616 4.911919 47 H 6.747354 7.898613 8.070649 7.123013 5.823594 48 H 7.807942 8.906282 8.912277 7.802883 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137271 5.033451 5.599909 6.218225 6.294826 33 H 3.331190 4.159326 4.558573 4.299045 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001686 4.064697 36 H 7.256385 8.307047 9.583873 9.977578 9.129078 37 H 8.385501 9.232232 10.594553 11.206644 10.528681 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172407 8.265987 9.571937 10.681425 10.616888 40 H 5.888069 6.165051 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662861 6.124075 5.460022 46 H 3.367959 3.681514 4.792438 5.532289 5.331659 47 H 4.013161 4.697799 5.624835 5.984402 5.466739 48 H 2.673780 3.133151 3.901837 4.280964 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317582 5.221536 0.000000 35 H 2.806974 7.024716 4.436370 3.509413 0.000000 36 H 7.768309 9.359241 8.087269 5.301962 5.188678 37 H 9.148133 9.514224 9.191476 5.773453 6.829424 38 H 11.056752 10.465512 10.980444 7.143301 8.951946 39 H 9.446260 8.324570 9.793603 5.017467 8.071791 40 H 7.105982 7.098505 7.729700 2.723035 5.608295 41 H 3.368773 4.893388 4.849417 3.167186 4.476708 42 H 3.388084 6.892949 5.063737 6.928185 6.006460 43 H 2.136554 7.015326 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730984 2.411618 3.244075 46 H 4.338788 7.413632 6.377344 2.599427 3.061066 47 H 4.487574 8.574618 6.704550 3.878336 2.513375 48 H 3.170201 7.589856 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448321 5.499926 42 H 11.038927 12.289242 14.000288 11.671773 9.542824 43 H 9.615556 11.148971 13.137813 11.564773 9.231446 44 H 5.563129 6.821616 8.796150 8.043344 5.808974 45 H 4.830386 5.587913 7.306129 6.369208 4.284219 46 H 5.851982 6.835933 8.407984 6.369384 4.053439 47 H 5.453080 6.920829 8.816594 7.552860 5.192770 48 H 6.739347 8.086655 9.892515 8.071560 5.697266 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469729 7.181296 6.132355 1.771868 0.000000 46 H 3.478383 6.493976 6.183936 4.677958 4.361586 47 H 4.837101 6.901370 6.074939 4.793385 4.918254 48 H 3.442178 5.181586 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420620 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849588234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000001 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2968 880. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2431 1661. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000600 -0.000000433 0.000001602 2 9 -0.000001321 0.000000054 0.000001237 3 9 -0.000002710 0.000000739 -0.000000931 4 8 -0.000000462 0.000000169 -0.000000469 5 7 -0.000000445 0.000000154 -0.000000110 6 7 -0.000000265 0.000000186 -0.000000768 7 7 -0.000001101 0.000000233 -0.000000428 8 7 0.000000801 -0.000000273 0.000000378 9 7 0.000003637 -0.000000516 -0.000002003 10 6 -0.000000516 0.000000249 -0.000000845 11 6 -0.000000951 0.000000250 0.000000020 12 6 -0.000000260 0.000000053 0.000000402 13 6 -0.000000688 0.000000095 0.000000222 14 6 -0.000000386 0.000000055 0.000000635 15 6 -0.000000868 0.000000072 0.000000576 16 6 0.000000136 -0.000000131 0.000000766 17 6 0.000001483 -0.000000477 0.000001065 18 6 0.000001116 -0.000000360 0.000000518 19 6 0.000003108 -0.000000429 -0.000001672 20 6 0.000001696 -0.000000364 -0.000000101 21 6 0.000002404 -0.000000513 -0.000000085 22 6 0.000002782 -0.000000534 -0.000000451 23 6 0.000002747 -0.000000474 -0.000001069 24 6 0.000002096 -0.000000275 -0.000001314 25 6 0.000001440 -0.000000158 -0.000000764 26 6 -0.000001362 0.000000331 0.000000151 27 6 -0.000001794 0.000000473 -0.000000332 28 6 -0.000002352 0.000000564 -0.000000284 29 6 -0.000002728 0.000000600 0.000000164 30 6 -0.000002452 0.000000450 0.000000810 31 6 -0.000001751 0.000000248 0.000000839 32 1 -0.000000557 0.000000353 -0.000001382 33 1 -0.000001054 0.000000137 0.000000633 34 1 -0.000000035 0.000000081 -0.000000390 35 1 -0.000000675 -0.000000033 0.000001233 36 1 0.000001868 -0.000000608 0.000001244 37 1 0.000002656 -0.000000696 0.000000507 38 1 0.000003417 -0.000000717 -0.000000355 39 1 0.000001889 -0.000000155 -0.000001765 40 1 0.000001065 -0.000000106 -0.000000873 41 1 -0.000001502 0.000000459 -0.000000797 42 1 -0.000003250 0.000000721 0.000000138 43 1 -0.000002606 0.000000399 0.000001189 44 1 -0.000000333 -0.000000080 0.000000859 45 1 0.000000253 -0.000000124 0.000000210 46 1 -0.000000675 0.000000121 0.000000135 47 1 -0.000000723 0.000000004 0.000000998 48 1 -0.000001371 0.000000206 0.000000654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000033 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 66 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 164 Trust test= 0.00D+00 RLast= 9.93D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 0 Eigenvalues --- 0.00168 0.00221 0.00311 0.00576 0.00623 Eigenvalues --- 0.00707 0.00804 0.00954 0.01281 0.01508 Eigenvalues --- 0.01755 0.01857 0.01881 0.01952 0.01989 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02197 0.02204 0.02207 0.02217 0.02229 Eigenvalues --- 0.02241 0.02251 0.02270 0.02331 0.02436 Eigenvalues --- 0.02651 0.02969 0.03805 0.04413 0.04607 Eigenvalues --- 0.04991 0.05242 0.05301 0.05402 0.05594 Eigenvalues --- 0.05729 0.05835 0.06604 0.06885 0.07077 Eigenvalues --- 0.07802 0.08200 0.08636 0.09123 0.12355 Eigenvalues --- 0.12868 0.14778 0.15131 0.15415 0.15657 Eigenvalues --- 0.15855 0.15909 0.15974 0.15996 0.16010 Eigenvalues --- 0.16026 0.16060 0.16300 0.16412 0.17875 Eigenvalues --- 0.19136 0.19291 0.20402 0.20627 0.21485 Eigenvalues --- 0.21730 0.22179 0.22716 0.23061 0.23311 Eigenvalues --- 0.23586 0.23986 0.24595 0.24870 0.24983 Eigenvalues --- 0.25133 0.25290 0.26052 0.26574 0.27020 Eigenvalues --- 0.28313 0.28824 0.30050 0.30399 0.31218 Eigenvalues --- 0.32360 0.33402 0.33912 0.34415 0.34484 Eigenvalues --- 0.34550 0.34681 0.34780 0.34974 0.35328 Eigenvalues --- 0.35398 0.35456 0.35514 0.35524 0.35541 Eigenvalues --- 0.35965 0.35980 0.36144 0.36755 0.37033 Eigenvalues --- 0.38199 0.39169 0.40376 0.41678 0.42227 Eigenvalues --- 0.42623 0.43294 0.44150 0.45370 0.45670 Eigenvalues --- 0.45907 0.46657 0.47071 0.47239 0.48233 Eigenvalues --- 0.48928 0.49433 0.49588 0.49984 0.50429 Eigenvalues --- 0.51674 0.51834 0.53067 0.54518 0.57122 Eigenvalues --- 0.61932 0.62915 1.27858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-8.69440160D-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= 1.68463612D-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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 -0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76613 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 -0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-8.043595D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119139 6.732518 2 9 0 -1.803775 10.940491 2.996051 3 9 0 2.389830 9.349993 -0.061224 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092980 11.284485 4.951489 6 7 0 2.380358 11.051877 5.318093 7 7 0 2.220247 12.969416 4.100024 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539810 3.964045 12.103399 10 6 0 3.003848 12.093694 4.783390 11 6 0 1.024063 12.419382 4.223703 12 6 0 0.045828 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223251 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270194 7.079251 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392682 8.099642 18 6 0 -0.862688 7.023908 7.818930 19 6 0 2.790178 4.486663 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645796 5.601359 10.966849 23 6 0 1.875801 5.122803 10.486940 24 6 0 2.198796 5.276639 9.130308 25 6 0 1.304630 5.896005 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988599 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509899 2.234351 32 1 0 4.070345 12.227339 4.902233 33 1 0 0.090702 12.798654 3.829354 34 1 0 1.032282 7.882798 5.316704 35 1 0 -2.099169 8.953714 4.149172 36 1 0 -2.714831 7.264421 9.016372 37 1 0 -1.179098 6.595649 10.492202 38 1 0 0.396908 5.487939 12.016531 39 1 0 3.148570 4.907451 8.758162 40 1 0 1.552446 6.009477 7.223281 41 1 0 1.997060 8.581107 2.381976 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421842 11.678350 0.572184 44 1 0 -0.907443 10.855146 5.170799 45 1 0 0.181780 9.945581 6.231837 46 1 0 -0.407541 6.442085 3.701687 47 1 0 -2.179265 6.492770 3.644796 48 1 0 -1.228693 7.381411 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390530 3.511874 5.527329 3.005355 0.000000 6 N 6.195252 4.786571 5.642122 3.102067 1.358620 7 N 7.521480 4.639833 5.517695 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353236 9.107035 10.522625 10 C 7.371356 5.257157 5.601356 4.200872 2.081944 11 C 6.333111 3.419198 5.444912 4.108493 1.349967 12 C 3.972752 2.954429 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193254 7.170871 2.972288 4.316165 17 C 1.712778 6.225654 9.545143 5.027331 5.968514 18 C 2.547732 6.283743 8.836649 4.141416 5.495395 19 C 8.185856 11.530427 12.433126 8.066908 9.504888 20 C 3.980545 7.573195 9.575705 4.831142 6.284407 21 C 4.689027 8.672846 10.953683 6.185117 7.344654 22 C 6.064040 9.901533 11.777619 7.072149 8.287488 23 C 6.766773 10.173407 11.375286 6.857110 8.319877 24 C 6.303004 9.258991 10.055494 5.665711 7.401323 25 C 4.991266 7.934452 9.086664 4.519701 6.333494 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772226 3.622122 2.354022 4.941210 4.900572 30 C 6.839014 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287189 6.308312 5.978223 4.876678 3.123476 33 H 6.261985 2.781404 5.684703 4.652532 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316081 6.167300 3.358816 4.033116 36 H 2.444855 7.112509 10.621201 6.089027 6.869033 37 H 4.402770 8.686781 11.475995 6.703902 7.605723 38 H 6.756448 10.767655 12.835863 8.107757 9.165113 39 H 7.133431 9.701816 9.904213 5.828867 7.706023 40 H 4.942601 7.310855 8.057560 3.620670 5.761758 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803280 4.510668 2.595920 5.984756 5.857770 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722409 2.353769 6.364870 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762672 5.517310 2.577103 5.221341 47 H 3.561550 4.510442 6.540256 3.914635 5.947736 48 H 4.657980 3.647269 4.821308 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880388 12.119899 7.633395 0.000000 10 C 1.326660 1.359378 6.163303 10.952669 0.000000 11 C 2.215242 1.322381 5.802421 11.828411 2.082996 12 C 2.447473 3.601515 3.330018 10.004802 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342599 6.713839 16 C 4.969038 6.487230 1.306935 8.894885 6.191882 17 C 6.459074 8.140166 2.311142 7.761823 7.728998 18 C 5.744220 7.660536 1.378913 6.863047 7.061680 19 C 8.941319 11.189123 6.481599 1.169066 10.067381 20 C 6.237572 8.344117 2.458080 5.399325 7.546451 21 C 7.286040 9.360429 3.740119 4.834659 8.561281 22 C 8.038986 10.194138 4.881402 3.513952 9.270706 23 C 7.881972 10.123274 5.089519 2.593180 9.077240 24 C 6.922378 9.191465 4.239566 3.515748 8.125025 25 C 6.039193 8.263502 2.856004 4.837378 7.312747 26 C 3.643246 4.128039 4.446671 11.409489 4.248030 27 C 3.952118 4.385779 5.226629 11.642113 4.357476 28 C 4.918926 4.777872 6.574989 12.974511 5.004459 29 C 5.552609 4.951065 7.235638 14.029523 5.518918 30 C 5.332184 4.711063 6.699509 13.846436 5.424421 31 C 4.435200 4.291558 5.366327 12.599318 4.814528 32 H 2.100168 2.148739 6.885948 10.973618 1.081388 33 H 3.241929 2.153459 6.144770 12.585964 3.145405 34 H 3.443889 5.363325 2.010191 8.228216 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347316 9.004024 3.354551 7.716394 8.599029 37 H 7.700591 9.645745 4.088898 5.638207 8.961923 38 H 8.930877 11.043919 5.844187 3.493942 10.136590 39 H 7.083658 9.357100 4.875632 3.497669 8.213516 40 H 5.453529 7.657770 2.495828 5.652341 6.713964 41 H 3.856476 4.717919 4.988227 10.872138 4.372491 42 H 6.461341 5.622912 8.310417 15.045032 6.277032 43 H 6.113334 5.232334 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825356 10.739006 4.120956 45 H 2.625370 4.224163 2.732720 9.029417 3.830986 46 H 5.624529 7.047694 2.957848 9.607863 6.689419 47 H 6.661498 7.842824 3.453825 10.519041 7.715660 48 H 5.895607 6.772261 4.157421 11.301400 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790984 3.907863 4.701209 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824865 8.918115 8.954650 8.915427 9.236507 20 C 7.604732 5.292657 5.291704 4.925257 5.461589 21 C 8.635642 6.386921 6.566385 6.147953 6.742717 22 C 9.596798 7.465778 7.634574 7.344874 7.855234 23 C 9.653686 7.627997 7.656016 7.542655 7.914028 24 C 8.744915 6.740540 6.597704 6.588671 6.859725 25 C 7.683111 5.526190 5.331796 5.225052 5.556327 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661643 29 C 4.505432 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385210 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970108 5.605942 5.843113 4.944191 5.711596 37 H 8.835375 6.575813 6.874484 6.320230 7.015887 38 H 10.448272 8.352275 8.609773 8.280079 8.829040 39 H 9.027955 7.177386 6.926030 7.062038 7.208180 40 H 7.096727 4.991548 4.581051 4.591884 4.798153 41 H 4.367040 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136785 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236565 6.587199 10.638897 7.431943 28 C 6.124172 8.520644 7.937114 11.989095 8.813136 29 C 6.565299 8.951098 8.559978 13.004778 9.582454 30 C 5.851572 8.152259 7.944985 12.773383 9.095205 31 C 4.507566 6.787436 6.584072 11.507730 7.753433 32 H 7.057045 8.507903 7.740648 10.170746 8.059786 33 H 5.518749 7.246702 7.083316 11.545650 8.085259 34 H 2.499448 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833329 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178500 5.896209 4.631602 2.673853 3.409480 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912353 7.000301 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693152 8.630864 13.643548 9.852467 44 H 3.087394 4.704214 4.657573 9.628756 5.810784 45 H 2.635486 3.934286 3.485104 7.940282 4.364392 46 H 2.767035 4.827866 4.182985 8.539175 5.062357 47 H 2.709160 4.544883 4.408954 9.405557 5.572300 48 H 3.437284 5.731460 5.399260 10.211812 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469291 8.228961 7.124394 28 C 10.167528 11.096464 10.839082 9.581545 8.497249 29 C 10.895242 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492285 10.391081 9.145836 31 C 8.975846 10.115791 10.201886 9.148842 7.875294 32 H 9.038097 9.613050 9.299431 8.348146 7.687473 33 H 9.095382 10.151504 10.316430 9.440598 8.298581 34 H 5.222337 6.105610 5.921185 4.764073 3.572306 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187212 8.812776 7.516661 6.511047 42 H 11.975128 12.993440 12.840454 11.623783 10.480672 43 H 11.045304 12.216957 12.334993 11.284167 10.008606 44 H 6.800202 7.975527 8.298648 7.513067 6.253813 45 H 5.387977 6.442664 6.650925 5.853931 4.671865 46 H 6.405685 7.389109 7.279686 6.133611 4.911914 47 H 6.747353 7.898611 8.070645 7.123008 5.823590 48 H 7.807942 8.906281 8.912274 7.802879 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137271 5.033450 5.599907 6.218225 6.294827 33 H 3.331188 4.159323 4.558569 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385499 9.232230 10.594552 11.206643 10.528680 38 H 10.114413 10.744325 12.131001 12.924275 12.415009 39 H 8.172409 8.265988 9.571937 10.681426 10.616890 40 H 5.888071 6.165052 7.521651 8.513250 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367960 3.681516 4.792440 5.532290 5.331659 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317579 5.221536 0.000000 35 H 2.806973 7.024716 4.436371 3.509413 0.000000 36 H 7.768308 9.359237 8.087269 5.301960 5.188678 37 H 9.148132 9.514218 9.191475 5.773450 6.829423 38 H 11.056752 10.465510 10.980446 7.143300 8.951946 39 H 9.446262 8.324580 9.793611 5.017469 8.071790 40 H 7.105984 7.098513 7.729707 2.723038 5.608294 41 H 3.368773 4.893385 4.849414 3.167185 4.476708 42 H 3.388084 6.892948 5.063733 6.928185 6.006461 43 H 2.136554 7.015329 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338788 7.413632 6.377344 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170200 7.589855 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933408 10.244649 7.448321 5.499926 42 H 11.038927 12.289241 14.000288 11.671774 9.542824 43 H 9.615556 11.148971 13.137813 11.564774 9.231447 44 H 5.563128 6.821616 8.796152 8.043351 5.808980 45 H 4.830384 5.587910 7.306130 6.369217 4.284227 46 H 5.851982 6.835933 8.407983 6.369378 4.053434 47 H 5.453082 6.920830 8.816593 7.552853 5.192764 48 H 6.739348 8.086655 9.892514 8.071555 5.697262 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074939 4.793385 4.918254 48 H 3.442179 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850341820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3125 1563. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3085 756. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 Conv=0.48D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000704 -0.000000400 0.000001584 2 9 -0.000001394 0.000000143 0.000001324 3 9 -0.000002725 0.000000780 -0.000000919 4 8 -0.000000465 0.000000206 -0.000000454 5 7 -0.000000495 0.000000143 -0.000000066 6 7 -0.000000270 0.000000126 -0.000000648 7 7 -0.000000997 0.000000349 -0.000000440 8 7 0.000000703 -0.000000270 0.000000395 9 7 0.000003640 -0.000000541 -0.000001959 10 6 -0.000000668 0.000000303 -0.000000940 11 6 -0.000000818 0.000000111 0.000000188 12 6 -0.000000238 -0.000000031 0.000000248 13 6 -0.000000568 0.000000183 0.000000107 14 6 -0.000000491 -0.000000033 0.000000666 15 6 -0.000000815 0.000000108 0.000000628 16 6 0.000000066 -0.000000094 0.000000680 17 6 0.000001452 -0.000000535 0.000001015 18 6 0.000001121 -0.000000316 0.000000525 19 6 0.000003021 -0.000000336 -0.000001818 20 6 0.000001698 -0.000000356 -0.000000024 21 6 0.000002511 -0.000000582 -0.000000029 22 6 0.000002890 -0.000000555 -0.000000550 23 6 0.000002721 -0.000000457 -0.000001015 24 6 0.000002028 -0.000000271 -0.000001216 25 6 0.000001554 -0.000000249 -0.000000741 26 6 -0.000001346 0.000000235 0.000000143 27 6 -0.000001788 0.000000460 -0.000000298 28 6 -0.000002402 0.000000545 -0.000000301 29 6 -0.000002725 0.000000611 0.000000130 30 6 -0.000002407 0.000000413 0.000000793 31 6 -0.000001660 0.000000222 0.000000765 32 1 -0.000000540 0.000000350 -0.000001422 33 1 -0.000001151 0.000000170 0.000000551 34 1 -0.000000035 0.000000036 -0.000000379 35 1 -0.000000695 -0.000000040 0.000001234 36 1 0.000001857 -0.000000613 0.000001269 37 1 0.000002595 -0.000000678 0.000000523 38 1 0.000003415 -0.000000718 -0.000000375 39 1 0.000001889 -0.000000142 -0.000001763 40 1 0.000001059 -0.000000102 -0.000000874 41 1 -0.000001499 0.000000489 -0.000000821 42 1 -0.000003249 0.000000710 0.000000172 43 1 -0.000002623 0.000000415 0.000001184 44 1 -0.000000324 -0.000000052 0.000000857 45 1 0.000000275 -0.000000091 0.000000293 46 1 -0.000000687 0.000000145 0.000000144 47 1 -0.000000747 -0.000000005 0.000001007 48 1 -0.000001373 0.000000216 0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003640 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000032 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 165 Trust test= 0.00D+00 RLast= 9.57D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 0 Eigenvalues --- 0.00168 0.00220 0.00309 0.00576 0.00626 Eigenvalues --- 0.00707 0.00805 0.00958 0.01291 0.01507 Eigenvalues --- 0.01756 0.01857 0.01882 0.01953 0.01989 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02197 0.02204 0.02207 0.02216 0.02229 Eigenvalues --- 0.02241 0.02251 0.02270 0.02333 0.02434 Eigenvalues --- 0.02655 0.02972 0.03806 0.04390 0.04609 Eigenvalues --- 0.04991 0.05238 0.05294 0.05393 0.05594 Eigenvalues --- 0.05716 0.05834 0.06594 0.06877 0.07064 Eigenvalues --- 0.07795 0.08195 0.08628 0.09156 0.12344 Eigenvalues --- 0.12852 0.14782 0.15129 0.15415 0.15656 Eigenvalues --- 0.15856 0.15906 0.15973 0.15996 0.16010 Eigenvalues --- 0.16027 0.16060 0.16301 0.16413 0.17870 Eigenvalues --- 0.19161 0.19292 0.20358 0.20627 0.21487 Eigenvalues --- 0.21729 0.22180 0.22721 0.23063 0.23307 Eigenvalues --- 0.23591 0.23981 0.24609 0.24864 0.24982 Eigenvalues --- 0.25126 0.25309 0.26054 0.26611 0.27001 Eigenvalues --- 0.28331 0.28858 0.30044 0.30384 0.31209 Eigenvalues --- 0.32369 0.33411 0.33904 0.34430 0.34483 Eigenvalues --- 0.34562 0.34689 0.34785 0.34954 0.35330 Eigenvalues --- 0.35400 0.35462 0.35514 0.35524 0.35540 Eigenvalues --- 0.35968 0.35983 0.36137 0.36810 0.37056 Eigenvalues --- 0.38266 0.39168 0.40325 0.41701 0.42272 Eigenvalues --- 0.42698 0.43292 0.44139 0.45373 0.45673 Eigenvalues --- 0.45991 0.46658 0.47081 0.47249 0.48245 Eigenvalues --- 0.48937 0.49413 0.49606 0.50008 0.50411 Eigenvalues --- 0.51736 0.51831 0.53069 0.54523 0.57121 Eigenvalues --- 0.61921 0.62910 1.27840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-7.71655456D-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= 1.68270195D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000342 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 -0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 -0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00282 D86 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D87 -3.12735 0.00000 0.00000 0.00000 0.00000 -3.12735 D88 0.00890 0.00000 0.00000 0.00000 0.00000 0.00890 D89 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D90 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D91 0.00416 0.00000 0.00000 -0.00000 -0.00000 0.00416 D92 -3.13587 -0.00000 0.00000 -0.00000 -0.00000 -3.13587 D93 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D98 -3.13541 -0.00000 0.00000 -0.00000 -0.00000 -3.13541 D99 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D100 0.00433 -0.00000 0.00000 -0.00000 -0.00000 0.00433 D101 -3.12288 -0.00000 0.00000 -0.00000 -0.00000 -3.12288 D102 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.689804D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119138 6.732516 2 9 0 -1.803771 10.940496 2.996055 3 9 0 2.389826 9.349992 -0.061229 4 8 0 1.184743 8.320880 4.460771 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380362 11.051874 5.318091 7 7 0 2.220247 12.969417 4.100027 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539809 3.964052 12.103403 10 6 0 3.003849 12.093693 4.783389 11 6 0 1.024063 12.419382 4.223708 12 6 0 0.045831 10.324105 5.215891 13 6 0 0.056654 9.131726 4.223249 14 6 0 -1.257233 8.303653 4.407636 15 6 0 -1.270194 7.079251 3.493594 16 6 0 -1.411892 7.883537 5.839436 17 6 0 -2.157584 7.392680 8.099640 18 6 0 -0.862688 7.023906 7.818928 19 6 0 2.790178 4.486669 11.374266 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238646 6.219873 10.101287 22 6 0 0.645794 5.601360 10.966850 23 6 0 1.875801 5.122806 10.486942 24 6 0 2.198797 5.276643 9.130311 25 6 0 1.304631 5.896007 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988596 28 6 0 1.342938 9.736414 0.693249 29 6 0 0.407535 10.602377 0.147271 30 6 0 -0.664470 10.996176 0.941097 31 6 0 -0.760944 10.509902 2.234352 32 1 0 4.070347 12.227338 4.902229 33 1 0 0.090701 12.798655 3.829361 34 1 0 1.032283 7.882793 5.316701 35 1 0 -2.099168 8.953714 4.149171 36 1 0 -2.714832 7.264419 9.016370 37 1 0 -1.179101 6.595645 10.492200 38 1 0 0.396905 5.487939 12.016531 39 1 0 3.148572 4.907456 8.758166 40 1 0 1.552448 6.009480 7.223282 41 1 0 1.997058 8.581104 2.381971 42 1 0 0.521068 10.960456 -0.869284 43 1 0 -1.421842 11.678355 0.572188 44 1 0 -0.907440 10.855143 5.170802 45 1 0 0.181784 9.945576 6.231837 46 1 0 -0.407542 6.442084 3.701685 47 1 0 -2.179266 6.492770 3.644794 48 1 0 -1.228693 7.381410 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806422 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390529 3.511870 5.527332 3.005356 0.000000 6 N 6.195253 4.786567 5.642125 3.102068 1.358620 7 N 7.521479 4.639827 5.517702 4.776117 2.198799 8 N 2.566950 5.242648 7.467061 2.832994 4.553548 9 N 9.351854 12.655766 13.353242 9.107037 10.522620 10 C 7.371356 5.257152 5.601361 4.200874 2.081944 11 C 6.333108 3.419193 5.444919 4.108495 1.349967 12 C 3.972752 2.954427 5.855869 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442615 3.834663 15 C 3.767844 3.929563 5.584691 2.916126 5.039250 16 C 1.743192 4.193254 7.170871 2.972289 4.316164 17 C 1.712777 6.225653 9.545144 5.027332 5.968514 18 C 2.547732 6.283742 8.836651 4.141417 5.495395 19 C 8.185856 11.530424 12.433131 8.066909 9.504884 20 C 3.980545 7.573194 9.575707 4.831143 6.284405 21 C 4.689027 8.672844 10.953686 6.185119 7.344653 22 C 6.064040 9.901531 11.777623 7.072151 8.287486 23 C 6.766773 10.173404 11.375290 6.857111 8.319873 24 C 6.303004 9.258989 10.055499 5.665711 7.401318 25 C 4.991266 7.934450 9.086668 4.519702 6.333490 26 C 5.212536 2.375383 3.627741 2.352383 2.869705 27 C 6.393412 3.626858 2.350610 2.642181 3.596462 28 C 7.550393 4.080994 1.347045 4.027777 4.537798 29 C 7.772225 3.622122 2.354021 4.941210 4.900574 30 C 6.839012 2.350311 3.611551 4.792171 4.388053 31 C 5.521166 1.361283 4.067239 3.678920 3.379328 32 H 8.287190 6.308306 5.978226 4.876680 3.123476 33 H 6.261981 2.781399 5.684711 4.652534 2.134586 34 H 4.176944 4.772645 5.737397 0.973540 3.421777 35 H 2.827727 2.316083 6.167298 3.358816 4.033116 36 H 2.444854 7.112507 10.621202 6.089029 6.869032 37 H 4.402769 8.686779 11.475998 6.703904 7.605724 38 H 6.756448 10.767653 12.835866 8.107759 9.165111 39 H 7.133432 9.701814 9.904218 5.828867 7.706017 40 H 4.942602 7.310854 8.057563 3.620670 5.761754 41 H 6.559473 4.515544 2.591270 2.246994 3.837713 42 H 8.803278 4.510668 2.595920 5.984756 5.857772 43 H 7.264569 2.562312 4.511242 5.760903 5.065349 44 H 3.722407 2.353767 6.364871 3.362122 2.057698 45 H 3.608893 3.924612 6.695733 2.604273 2.064520 46 H 4.261738 4.762675 5.517310 2.577102 5.221341 47 H 3.561549 4.510445 6.540254 3.914634 5.947737 48 H 4.657980 3.647274 4.821305 3.282497 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856034 6.720895 0.000000 9 N 9.880385 12.119896 7.633396 0.000000 10 C 1.326660 1.359378 6.163305 10.952667 0.000000 11 C 2.215242 1.322381 5.802420 11.828405 2.082995 12 C 2.447473 3.601515 3.330016 10.004798 3.473956 13 C 3.207065 4.407288 2.986697 10.046594 4.215799 14 C 4.649059 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873499 3.149658 10.342602 6.713840 16 C 4.969039 6.487229 1.306935 8.894886 6.191883 17 C 6.459076 8.140165 2.311142 7.761823 7.728999 18 C 5.744222 7.660536 1.378913 6.863047 7.061681 19 C 8.941317 11.189119 6.481599 1.169066 10.067380 20 C 6.237573 8.344117 2.458080 5.399325 7.546452 21 C 7.286042 9.360428 3.740119 4.834658 8.561283 22 C 8.038987 10.194137 4.881402 3.513951 9.270706 23 C 7.881970 10.123271 5.089519 2.593180 9.077239 24 C 6.922376 9.191462 4.239566 3.515749 8.125023 25 C 6.039192 8.263500 2.856004 4.837378 7.312746 26 C 3.643245 4.128040 4.446671 11.409490 4.248030 27 C 3.952119 4.385784 5.226630 11.642116 4.357478 28 C 4.918927 4.777878 6.574990 12.974515 5.004462 29 C 5.552609 4.951069 7.235639 14.029526 5.518919 30 C 5.332183 4.711062 6.699509 13.846437 5.424419 31 C 4.435198 4.291556 5.366327 12.599317 4.814525 32 H 2.100168 2.148738 6.885950 10.973618 1.081388 33 H 3.241929 2.153459 6.144768 12.585958 3.145405 34 H 3.443892 5.363328 2.010192 8.228217 4.680082 35 H 5.082798 5.897934 3.324712 10.952835 6.025154 36 H 7.347318 9.004022 3.354551 7.716394 8.599030 37 H 7.700595 9.645746 4.088898 5.638206 8.961926 38 H 8.930878 11.043918 5.844187 3.493941 10.136591 39 H 7.083653 9.357096 4.875632 3.497669 8.213513 40 H 5.453526 7.657767 2.495828 5.652341 6.713963 41 H 3.856479 4.717925 4.988229 10.872143 4.372496 42 H 6.461342 5.622916 8.310418 15.045035 6.277033 43 H 6.113332 5.232332 7.451140 14.734225 6.123191 44 H 3.296974 3.924173 3.825353 10.739000 4.120956 45 H 2.625371 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047696 2.957848 9.607866 6.689420 47 H 6.661498 7.842824 3.453825 10.519045 7.715660 48 H 5.895607 6.772263 4.157422 11.301403 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100243 4.665222 4.790984 3.907863 4.701208 18 C 6.752525 4.300293 4.268138 3.664742 4.344841 19 C 10.824860 8.918110 8.954650 8.915427 9.236509 20 C 7.604729 5.292655 5.291704 4.925258 5.461590 21 C 8.635640 6.386920 6.566386 6.147953 6.742717 22 C 9.596795 7.465775 7.634574 7.344875 7.855235 23 C 9.653682 7.627993 7.656016 7.542655 7.914030 24 C 8.744911 6.740535 6.597703 6.588671 6.859728 25 C 7.683108 5.526186 5.331796 5.225053 5.556329 26 C 3.246002 2.521869 1.519405 2.531644 3.014471 27 C 3.883238 3.605630 2.533142 3.606132 3.647278 28 C 4.445688 4.741536 3.805401 4.755036 4.661642 29 C 4.505436 5.089123 4.347359 5.119208 5.140532 30 C 3.956285 4.385211 3.843009 4.429214 4.714281 31 C 3.284798 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688181 4.728252 5.888664 34 H 4.666405 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970105 5.605941 5.843113 4.944191 5.711595 37 H 8.835374 6.575812 6.874485 6.320231 7.015886 38 H 10.448269 8.352273 8.609773 8.280079 8.829040 39 H 9.027949 7.177381 6.926029 7.062038 7.208183 40 H 7.096723 4.991543 4.581050 4.591885 4.798155 41 H 4.367046 3.856999 2.731054 3.843268 3.763802 42 H 5.321657 6.136787 5.430822 6.169833 6.107952 43 H 4.457036 5.054903 4.690578 5.111397 5.450631 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168475 4.191473 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170568 1.092352 48 H 5.798582 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269871 1.424114 2.806148 24 C 5.537403 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343489 6.781645 27 C 4.873577 7.236566 6.587200 10.638899 7.431945 28 C 6.124172 8.520644 7.937115 11.989098 8.813138 29 C 6.565298 8.951098 8.559979 13.004780 9.582455 30 C 5.851571 8.152257 7.944984 12.773382 9.095205 31 C 4.507566 6.787435 6.584072 11.507729 7.753432 32 H 7.057046 8.507906 7.740651 10.170746 8.059789 33 H 5.518747 7.246698 7.083313 11.545644 8.085255 34 H 2.499448 4.261480 3.254189 7.163655 3.862320 35 H 2.115330 4.248110 4.326679 9.801132 5.695620 36 H 3.489107 1.080449 2.218591 6.601569 2.937629 37 H 4.833329 2.705002 2.725785 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905263 7.166947 6.337469 9.912357 7.000304 42 H 7.629592 10.017274 9.638269 14.034361 10.657042 43 H 6.491891 8.693150 8.630863 13.643547 9.852466 44 H 3.087391 4.704211 4.657569 9.628749 5.810780 45 H 2.635486 3.934286 3.485102 7.940275 4.364389 46 H 2.767035 4.827865 4.182985 8.539178 5.062357 47 H 2.709160 4.544882 4.408954 9.405560 5.572301 48 H 3.437284 5.731460 5.399260 10.211814 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953351 6.729251 27 C 8.786545 9.710291 9.469293 8.228963 7.124396 28 C 10.167530 11.096466 10.839084 9.581548 8.497251 29 C 10.895243 11.921838 11.793655 10.595615 9.433062 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975846 10.115790 10.201885 9.148842 7.875294 32 H 9.038101 9.613053 9.299431 8.348146 7.687473 33 H 9.095378 10.151499 10.316425 9.440593 8.298576 34 H 5.222340 6.105612 5.921186 4.764073 3.572307 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146581 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873355 3.397384 2.142796 1.084555 41 H 8.376254 9.187216 8.812779 7.516665 6.511050 42 H 11.975129 12.993441 12.840456 11.623785 10.480673 43 H 11.045303 12.216955 12.334992 11.284167 10.008606 44 H 6.800198 7.975521 8.298642 7.513061 6.253808 45 H 5.387975 6.442660 6.650919 5.853924 4.671859 46 H 6.405686 7.389110 7.279688 6.133614 4.911917 47 H 6.747354 7.898612 8.070648 7.123011 5.823592 48 H 7.807942 8.906282 8.912276 7.802882 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137270 5.033451 5.599908 6.218224 6.294824 33 H 3.331191 4.159329 4.558576 4.299047 3.487303 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940052 5.001685 4.064695 36 H 7.256384 8.307046 9.583872 9.977577 9.129075 37 H 8.385500 9.232232 10.594553 11.206644 10.528679 38 H 10.114414 10.744327 12.131003 12.924276 12.415008 39 H 8.172409 8.265990 9.571940 10.681428 10.616890 40 H 5.888071 6.165054 7.521654 8.513252 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198934 4.239025 45 H 3.452433 4.428801 5.662860 6.124075 5.460022 46 H 3.367961 3.681515 4.792440 5.532291 5.331661 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901837 4.280965 3.955185 31 32 33 34 35 31 C 0.000000 32 H 5.780011 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429247 5.317583 5.221537 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768307 9.359239 8.087264 5.301962 5.188678 37 H 9.148131 9.514223 9.191472 5.773453 6.829424 38 H 11.056751 10.465514 10.980441 7.143302 8.951946 39 H 9.446261 8.324577 9.793605 5.017469 8.071791 40 H 7.105984 7.098512 7.729703 2.723037 5.608295 41 H 3.368773 4.893388 4.849420 3.167186 4.476707 42 H 3.388084 6.892948 5.063739 6.928185 6.006458 43 H 2.136554 7.015324 3.761919 6.552818 4.547225 44 H 2.960302 5.170436 2.563784 3.552277 2.465640 45 H 4.145731 4.700554 3.730984 2.411617 3.244076 46 H 4.338790 7.413633 6.377345 2.599425 3.061066 47 H 4.487575 8.574618 6.704550 3.878335 2.513375 48 H 3.170202 7.589855 5.745142 3.689988 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456500 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933412 10.244653 7.448324 5.499929 42 H 11.038925 12.289242 14.000289 11.671777 9.542826 43 H 9.615553 11.148969 13.137812 11.564774 9.231447 44 H 5.563124 6.821613 8.796147 8.043345 5.808974 45 H 4.830384 5.587910 7.306127 6.369209 4.284220 46 H 5.851982 6.835933 8.407983 6.369382 4.053437 47 H 5.453081 6.920829 8.816593 7.552857 5.192768 48 H 6.739348 8.086655 9.892514 8.071558 5.697265 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624386 6.207606 4.699952 0.000000 45 H 4.469729 7.181296 6.132355 1.771868 0.000000 46 H 3.478383 6.493978 6.183938 4.677958 4.361586 47 H 4.837100 6.901371 6.074940 4.793385 4.918254 48 H 3.442176 5.181587 4.690905 4.427829 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849930173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2733. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2404 613. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 874. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2441 2169. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000616 -0.000000391 0.000001455 2 9 -0.000001374 0.000000070 0.000001282 3 9 -0.000002759 0.000000754 -0.000000888 4 8 -0.000000474 0.000000153 -0.000000419 5 7 -0.000000468 0.000000087 -0.000000072 6 7 -0.000000230 0.000000203 -0.000000765 7 7 -0.000000995 0.000000257 -0.000000419 8 7 0.000000534 -0.000000072 0.000000078 9 7 0.000003496 -0.000000419 -0.000002140 10 6 -0.000000575 0.000000263 -0.000000869 11 6 -0.000000948 0.000000247 0.000000016 12 6 -0.000000255 0.000000018 0.000000425 13 6 -0.000000708 0.000000068 0.000000291 14 6 -0.000000489 -0.000000002 0.000000820 15 6 -0.000000871 0.000000079 0.000000611 16 6 0.000000371 -0.000000242 0.000000859 17 6 0.000001280 -0.000000415 0.000001119 18 6 0.000001367 -0.000000386 0.000000315 19 6 0.000003336 -0.000000586 -0.000001439 20 6 0.000001814 -0.000000401 -0.000000188 21 6 0.000002361 -0.000000532 0.000000065 22 6 0.000002890 -0.000000598 -0.000000400 23 6 0.000002676 -0.000000411 -0.000001208 24 6 0.000002012 -0.000000236 -0.000001308 25 6 0.000001592 -0.000000228 -0.000000772 26 6 -0.000001377 0.000000307 0.000000270 27 6 -0.000001694 0.000000435 -0.000000418 28 6 -0.000002400 0.000000654 -0.000000416 29 6 -0.000002731 0.000000570 0.000000245 30 6 -0.000002346 0.000000415 0.000000724 31 6 -0.000001784 0.000000327 0.000000714 32 1 -0.000000573 0.000000353 -0.000001386 33 1 -0.000001094 0.000000157 0.000000612 34 1 0.000000004 0.000000093 -0.000000434 35 1 -0.000000653 -0.000000048 0.000001227 36 1 0.000001764 -0.000000641 0.000001435 37 1 0.000002555 -0.000000653 0.000000531 38 1 0.000003409 -0.000000714 -0.000000345 39 1 0.000001858 -0.000000144 -0.000001750 40 1 0.000001038 -0.000000098 -0.000000852 41 1 -0.000001484 0.000000441 -0.000000773 42 1 -0.000003254 0.000000701 0.000000189 43 1 -0.000002594 0.000000383 0.000001205 44 1 -0.000000330 -0.000000066 0.000000860 45 1 0.000000246 -0.000000100 0.000000171 46 1 -0.000000696 0.000000133 0.000000122 47 1 -0.000000696 0.000000013 0.000000983 48 1 -0.000001366 0.000000202 0.000000634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003496 RMS 0.000001156 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 0.000000033 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 166 Trust test= 0.00D+00 RLast= 9.86D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 0 Eigenvalues --- 0.00168 0.00220 0.00314 0.00575 0.00626 Eigenvalues --- 0.00708 0.00806 0.00960 0.01287 0.01514 Eigenvalues --- 0.01757 0.01858 0.01890 0.01955 0.01989 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02204 0.02207 0.02217 0.02229 Eigenvalues --- 0.02242 0.02252 0.02272 0.02332 0.02438 Eigenvalues --- 0.02654 0.02974 0.03815 0.04377 0.04611 Eigenvalues --- 0.04992 0.05236 0.05290 0.05389 0.05594 Eigenvalues --- 0.05718 0.05834 0.06532 0.06864 0.07079 Eigenvalues --- 0.07796 0.08201 0.08665 0.09154 0.12338 Eigenvalues --- 0.12856 0.14785 0.15131 0.15420 0.15659 Eigenvalues --- 0.15855 0.15904 0.15974 0.15996 0.16011 Eigenvalues --- 0.16028 0.16061 0.16301 0.16417 0.17877 Eigenvalues --- 0.19206 0.19292 0.20387 0.20626 0.21484 Eigenvalues --- 0.21719 0.22196 0.22725 0.23076 0.23316 Eigenvalues --- 0.23595 0.24017 0.24783 0.24882 0.24994 Eigenvalues --- 0.25127 0.25337 0.26060 0.26596 0.27023 Eigenvalues --- 0.28387 0.28839 0.30089 0.30396 0.31218 Eigenvalues --- 0.32403 0.33518 0.33904 0.34431 0.34485 Eigenvalues --- 0.34559 0.34692 0.34785 0.34954 0.35329 Eigenvalues --- 0.35399 0.35464 0.35514 0.35524 0.35541 Eigenvalues --- 0.35962 0.35980 0.36137 0.36865 0.37104 Eigenvalues --- 0.38288 0.39210 0.40399 0.41714 0.42270 Eigenvalues --- 0.42797 0.43308 0.44120 0.45374 0.45681 Eigenvalues --- 0.45942 0.46658 0.47083 0.47247 0.48238 Eigenvalues --- 0.48986 0.49430 0.49622 0.50190 0.50426 Eigenvalues --- 0.51820 0.51845 0.53080 0.54524 0.57220 Eigenvalues --- 0.62075 0.62952 1.27913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-7.97035444D-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= 1.68466117D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000351 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 -0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 -0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 -0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A43 2.10245 0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 -0.00000 0.00000 -0.00000 -0.00000 2.20323 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A51 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A55 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A56 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A59 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A60 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 -0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A67 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 -0.00000 0.00000 -0.00000 -0.00000 2.12065 A78 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 -0.00000 0.00000 -0.00000 -0.00000 2.12053 A80 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A81 2.07748 0.00000 0.00000 -0.00000 -0.00000 2.07748 A82 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 A83 2.15122 -0.00000 0.00000 -0.00000 -0.00000 2.15122 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D3 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D4 -3.12078 0.00000 0.00000 0.00000 0.00000 -3.12077 D5 1.21597 0.00000 0.00000 -0.00000 -0.00000 1.21597 D6 -0.88239 -0.00000 0.00000 -0.00000 -0.00000 -0.88240 D7 -2.97685 -0.00000 0.00000 -0.00000 -0.00000 -2.97685 D8 0.01038 0.00000 0.00000 0.00000 0.00000 0.01038 D9 3.04117 0.00000 0.00000 0.00000 0.00000 3.04117 D10 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D11 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D12 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D13 0.12438 0.00000 0.00000 0.00000 0.00000 0.12438 D14 -1.35391 0.00000 0.00000 -0.00000 -0.00000 -1.35391 D15 2.79310 0.00000 0.00000 -0.00000 -0.00000 2.79310 D16 0.75411 -0.00000 0.00000 -0.00000 -0.00000 0.75410 D17 1.65460 0.00000 0.00000 -0.00000 -0.00000 1.65460 D18 -0.48157 0.00000 0.00000 -0.00000 -0.00000 -0.48158 D19 -2.52057 -0.00000 0.00000 -0.00000 -0.00000 -2.52057 D20 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D21 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D22 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D23 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D24 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D25 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D26 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D27 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D28 0.00824 -0.00000 0.00000 -0.00000 -0.00000 0.00824 D29 -3.14094 -0.00000 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D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 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 0.000004 0.000004 YES Predicted change in Energy=-7.869268D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119139 6.732518 2 9 0 -1.803775 10.940491 2.996050 3 9 0 2.389830 9.349993 -0.061224 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092980 11.284485 4.951489 6 7 0 2.380358 11.051877 5.318094 7 7 0 2.220248 12.969415 4.100024 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539810 3.964045 12.103398 10 6 0 3.003848 12.093693 4.783391 11 6 0 1.024063 12.419382 4.223703 12 6 0 0.045828 10.324108 5.215891 13 6 0 0.056652 9.131727 4.223251 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270194 7.079251 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392682 8.099642 18 6 0 -0.862688 7.023908 7.818929 19 6 0 2.790179 4.486663 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645796 5.601359 10.966849 23 6 0 1.875801 5.122803 10.486940 24 6 0 2.198796 5.276640 9.130308 25 6 0 1.304630 5.896005 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988599 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996172 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070345 12.227339 4.902234 33 1 0 0.090702 12.798654 3.829353 34 1 0 1.032282 7.882798 5.316704 35 1 0 -2.099170 8.953714 4.149173 36 1 0 -2.714831 7.264421 9.016372 37 1 0 -1.179098 6.595649 10.492202 38 1 0 0.396908 5.487939 12.016531 39 1 0 3.148570 4.907451 8.758162 40 1 0 1.552447 6.009478 7.223281 41 1 0 1.997060 8.581106 2.381976 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421842 11.678350 0.572183 44 1 0 -0.907443 10.855146 5.170799 45 1 0 0.181779 9.945581 6.231837 46 1 0 -0.407541 6.442086 3.701687 47 1 0 -2.179266 6.492770 3.644796 48 1 0 -1.228694 7.381411 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390530 3.511874 5.527329 3.005355 0.000000 6 N 6.195251 4.786571 5.642123 3.102067 1.358620 7 N 7.521480 4.639833 5.517695 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353236 9.107035 10.522625 10 C 7.371356 5.257157 5.601357 4.200872 2.081944 11 C 6.333111 3.419199 5.444912 4.108492 1.349967 12 C 3.972752 2.954429 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862305 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193254 7.170870 2.972288 4.316165 17 C 1.712778 6.225655 9.545143 5.027331 5.968514 18 C 2.547732 6.283744 8.836649 4.141415 5.495395 19 C 8.185857 11.530427 12.433125 8.066908 9.504888 20 C 3.980545 7.573195 9.575704 4.831141 6.284407 21 C 4.689027 8.672846 10.953683 6.185116 7.344653 22 C 6.064040 9.901534 11.777619 7.072149 8.287488 23 C 6.766773 10.173407 11.375285 6.857110 8.319877 24 C 6.303004 9.258991 10.055494 5.665711 7.401322 25 C 4.991266 7.934452 9.086663 4.519701 6.333493 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537796 29 C 7.772226 3.622122 2.354021 4.941210 4.900572 30 C 6.839014 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287189 6.308312 5.978224 4.876678 3.123476 33 H 6.261986 2.781404 5.684703 4.652531 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316082 6.167301 3.358816 4.033116 36 H 2.444855 7.112509 10.621201 6.089027 6.869033 37 H 4.402770 8.686781 11.475995 6.703902 7.605723 38 H 6.756448 10.767656 12.835862 8.107757 9.165113 39 H 7.133431 9.701816 9.904213 5.828867 7.706022 40 H 4.942601 7.310855 8.057559 3.620669 5.761758 41 H 6.559473 4.515544 2.591270 2.246993 3.837709 42 H 8.803281 4.510668 2.595920 5.984756 5.857770 43 H 7.264572 2.562312 4.511242 5.760903 5.065351 44 H 3.722409 2.353769 6.364870 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762672 5.517310 2.577103 5.221341 47 H 3.561550 4.510442 6.540255 3.914635 5.947736 48 H 4.657980 3.647269 4.821307 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880387 12.119899 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952668 0.000000 11 C 2.215242 1.322381 5.802420 11.828410 2.082996 12 C 2.447473 3.601515 3.330018 10.004802 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342599 6.713839 16 C 4.969037 6.487230 1.306935 8.894886 6.191882 17 C 6.459073 8.140166 2.311142 7.761824 7.728997 18 C 5.744220 7.660536 1.378913 6.863047 7.061679 19 C 8.941318 11.189122 6.481599 1.169066 10.067381 20 C 6.237572 8.344117 2.458080 5.399326 7.546450 21 C 7.286039 9.360429 3.740119 4.834659 8.561281 22 C 8.038986 10.194138 4.881402 3.513952 9.270705 23 C 7.881971 10.123273 5.089519 2.593180 9.077239 24 C 6.922378 9.191465 4.239566 3.515748 8.125024 25 C 6.039193 8.263502 2.856004 4.837378 7.312746 26 C 3.643246 4.128039 4.446671 11.409489 4.248030 27 C 3.952118 4.385779 5.226628 11.642113 4.357476 28 C 4.918927 4.777872 6.574988 12.974511 5.004460 29 C 5.552610 4.951066 7.235638 14.029523 5.518918 30 C 5.332185 4.711063 6.699509 13.846436 5.424421 31 C 4.435200 4.291558 5.366327 12.599318 4.814528 32 H 2.100168 2.148739 6.885948 10.973617 1.081388 33 H 3.241929 2.153459 6.144770 12.585964 3.145405 34 H 3.443889 5.363325 2.010191 8.228216 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347315 9.004024 3.354551 7.716394 8.599028 37 H 7.700591 9.645745 4.088898 5.638207 8.961922 38 H 8.930876 11.043919 5.844187 3.493941 10.136589 39 H 7.083657 9.357099 4.875632 3.497669 8.213515 40 H 5.453528 7.657769 2.495828 5.652341 6.713964 41 H 3.856476 4.717919 4.988226 10.872138 4.372491 42 H 6.461342 5.622913 8.310417 15.045032 6.277033 43 H 6.113335 5.232335 7.451141 14.734226 6.123195 44 H 3.296974 3.924174 3.825357 10.739007 4.120956 45 H 2.625370 4.224163 2.732720 9.029417 3.830986 46 H 5.624529 7.047693 2.957847 9.607863 6.689419 47 H 6.661498 7.842824 3.453825 10.519042 7.715660 48 H 5.895607 6.772261 4.157421 11.301401 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790984 3.907863 4.701209 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824864 8.918115 8.954650 8.915427 9.236507 20 C 7.604732 5.292657 5.291704 4.925257 5.461589 21 C 8.635642 6.386922 6.566385 6.147953 6.742717 22 C 9.596798 7.465778 7.634574 7.344875 7.855234 23 C 9.653686 7.627997 7.656016 7.542655 7.914029 24 C 8.744915 6.740540 6.597704 6.588671 6.859726 25 C 7.683111 5.526190 5.331796 5.225052 5.556328 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661643 29 C 4.505432 5.089122 4.347359 5.119209 5.140531 30 C 3.956284 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888662 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970108 5.605942 5.843113 4.944191 5.711596 37 H 8.835376 6.575813 6.874484 6.320231 7.015887 38 H 10.448272 8.352275 8.609773 8.280079 8.829040 39 H 9.027954 7.177386 6.926030 7.062038 7.208180 40 H 7.096726 4.991548 4.581051 4.591884 4.798153 41 H 4.367040 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136786 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269872 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873576 7.236565 6.587199 10.638896 7.431943 28 C 6.124172 8.520644 7.937114 11.989094 8.813136 29 C 6.565298 8.951098 8.559978 13.004778 9.582454 30 C 5.851571 8.152259 7.944985 12.773383 9.095205 31 C 4.507566 6.787436 6.584072 11.507730 7.753433 32 H 7.057045 8.507903 7.740647 10.170745 8.059785 33 H 5.518749 7.246702 7.083316 11.545650 8.085259 34 H 2.499448 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672602 3.409496 39 H 6.178501 5.896209 4.631602 2.673853 3.409480 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912352 7.000301 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693152 8.630864 13.643548 9.852467 44 H 3.087394 4.704214 4.657573 9.628756 5.810784 45 H 2.635486 3.934286 3.485104 7.940282 4.364392 46 H 2.767035 4.827866 4.182985 8.539175 5.062356 47 H 2.709160 4.544883 4.408954 9.405557 5.572300 48 H 3.437284 5.731460 5.399260 10.211812 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469290 8.228960 7.124394 28 C 10.167528 11.096464 10.839081 9.581545 8.497248 29 C 10.895242 11.921836 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492285 10.391081 9.145836 31 C 8.975846 10.115791 10.201886 9.148842 7.875294 32 H 9.038096 9.613049 9.299430 8.348145 7.687472 33 H 9.095382 10.151504 10.316430 9.440598 8.298580 34 H 5.222337 6.105610 5.921185 4.764073 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187211 8.812775 7.516660 6.511047 42 H 11.975128 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800203 7.975527 8.298648 7.513067 6.253813 45 H 5.387977 6.442664 6.650925 5.853931 4.671865 46 H 6.405685 7.389109 7.279686 6.133612 4.911914 47 H 6.747354 7.898611 8.070646 7.123008 5.823590 48 H 7.807942 8.906281 8.912274 7.802879 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137271 5.033450 5.599908 6.218226 6.294828 33 H 3.331188 4.159323 4.558569 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385499 9.232230 10.594551 11.206643 10.528680 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172409 8.265987 9.571936 10.681426 10.616890 40 H 5.888071 6.165051 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367960 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673780 3.133152 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317579 5.221535 0.000000 35 H 2.806974 7.024716 4.436372 3.509413 0.000000 36 H 7.768308 9.359236 8.087269 5.301960 5.188678 37 H 9.148132 9.514217 9.191476 5.773450 6.829424 38 H 11.056752 10.465509 10.980447 7.143299 8.951946 39 H 9.446262 8.324579 9.793610 5.017469 8.071791 40 H 7.105984 7.098512 7.729706 2.723037 5.608295 41 H 3.368773 4.893385 4.849413 3.167185 4.476708 42 H 3.388084 6.892949 5.063733 6.928185 6.006461 43 H 2.136554 7.015329 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338788 7.413632 6.377344 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170200 7.589856 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448320 5.499926 42 H 11.038927 12.289241 14.000288 11.671773 9.542824 43 H 9.615556 11.148971 13.137814 11.564774 9.231447 44 H 5.563128 6.821616 8.796152 8.043351 5.808980 45 H 4.830384 5.587910 7.306130 6.369217 4.284227 46 H 5.851982 6.835933 8.407983 6.369378 4.053434 47 H 5.453082 6.920830 8.816593 7.552853 5.192765 48 H 6.739348 8.086655 9.892514 8.071555 5.697262 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132355 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793386 4.918254 48 H 3.442179 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850315927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000001 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2549. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2549. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 1275 225. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000642 -0.000000319 0.000001413 2 9 -0.000001417 0.000000143 0.000001348 3 9 -0.000002746 0.000000779 -0.000000885 4 8 -0.000000471 0.000000174 -0.000000391 5 7 -0.000000440 0.000000081 -0.000000017 6 7 -0.000000299 0.000000179 -0.000000683 7 7 -0.000000922 0.000000335 -0.000000423 8 7 0.000000387 -0.000000101 0.000000196 9 7 0.000003520 -0.000000455 -0.000002086 10 6 -0.000000642 0.000000308 -0.000000939 11 6 -0.000000884 0.000000143 0.000000155 12 6 -0.000000275 -0.000000022 0.000000280 13 6 -0.000000626 0.000000111 0.000000177 14 6 -0.000000598 -0.000000041 0.000000861 15 6 -0.000000812 0.000000105 0.000000656 16 6 0.000000384 -0.000000243 0.000000804 17 6 0.000001273 -0.000000511 0.000001139 18 6 0.000001469 -0.000000354 0.000000288 19 6 0.000003223 -0.000000481 -0.000001599 20 6 0.000001804 -0.000000397 -0.000000118 21 6 0.000002424 -0.000000572 0.000000097 22 6 0.000002967 -0.000000615 -0.000000469 23 6 0.000002657 -0.000000392 -0.000001179 24 6 0.000001977 -0.000000241 -0.000001234 25 6 0.000001629 -0.000000281 -0.000000742 26 6 -0.000001425 0.000000249 0.000000239 27 6 -0.000001678 0.000000434 -0.000000388 28 6 -0.000002451 0.000000631 -0.000000409 29 6 -0.000002751 0.000000576 0.000000227 30 6 -0.000002315 0.000000394 0.000000699 31 6 -0.000001668 0.000000279 0.000000684 32 1 -0.000000554 0.000000344 -0.000001421 33 1 -0.000001173 0.000000173 0.000000550 34 1 -0.000000013 0.000000068 -0.000000430 35 1 -0.000000649 -0.000000056 0.000001207 36 1 0.000001782 -0.000000637 0.000001404 37 1 0.000002543 -0.000000651 0.000000527 38 1 0.000003397 -0.000000708 -0.000000367 39 1 0.000001874 -0.000000139 -0.000001752 40 1 0.000001032 -0.000000094 -0.000000848 41 1 -0.000001491 0.000000473 -0.000000802 42 1 -0.000003256 0.000000701 0.000000204 43 1 -0.000002616 0.000000402 0.000001204 44 1 -0.000000290 -0.000000061 0.000000850 45 1 0.000000278 -0.000000072 0.000000243 46 1 -0.000000704 0.000000143 0.000000124 47 1 -0.000000720 0.000000006 0.000000989 48 1 -0.000001376 0.000000213 0.000000615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003520 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000027 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 167 Trust test= 0.00D+00 RLast= 1.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00169 0.00220 0.00312 0.00575 0.00626 Eigenvalues --- 0.00705 0.00807 0.00967 0.01294 0.01514 Eigenvalues --- 0.01758 0.01858 0.01890 0.01954 0.01989 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02204 0.02207 0.02217 0.02229 Eigenvalues --- 0.02242 0.02251 0.02270 0.02335 0.02442 Eigenvalues --- 0.02659 0.02986 0.03809 0.04389 0.04611 Eigenvalues --- 0.04992 0.05237 0.05287 0.05386 0.05594 Eigenvalues --- 0.05705 0.05841 0.06510 0.06859 0.07073 Eigenvalues --- 0.07804 0.08219 0.08702 0.09139 0.12335 Eigenvalues --- 0.12845 0.14794 0.15146 0.15421 0.15665 Eigenvalues --- 0.15857 0.15901 0.15974 0.15996 0.16011 Eigenvalues --- 0.16028 0.16063 0.16301 0.16419 0.17871 Eigenvalues --- 0.19233 0.19294 0.20416 0.20604 0.21480 Eigenvalues --- 0.21704 0.22204 0.22717 0.23079 0.23361 Eigenvalues --- 0.23586 0.24021 0.24806 0.24880 0.25007 Eigenvalues --- 0.25137 0.25336 0.26057 0.26606 0.27016 Eigenvalues --- 0.28365 0.28767 0.30133 0.30370 0.31256 Eigenvalues --- 0.32419 0.33558 0.33927 0.34416 0.34487 Eigenvalues --- 0.34544 0.34687 0.34780 0.34949 0.35328 Eigenvalues --- 0.35399 0.35459 0.35513 0.35524 0.35541 Eigenvalues --- 0.35956 0.35977 0.36132 0.36868 0.37117 Eigenvalues --- 0.38246 0.39220 0.40313 0.41759 0.42257 Eigenvalues --- 0.42853 0.43306 0.44094 0.45364 0.45682 Eigenvalues --- 0.45916 0.46658 0.47073 0.47262 0.48229 Eigenvalues --- 0.48989 0.49460 0.49624 0.50367 0.50456 Eigenvalues --- 0.51820 0.51867 0.53139 0.54537 0.57202 Eigenvalues --- 0.62303 0.62962 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-6.27537475D-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= 1.68669367D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000368 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 -0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 -0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.248135D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119136 6.732516 2 9 0 -1.803772 10.940496 2.996054 3 9 0 2.389827 9.349991 -0.061227 4 8 0 1.184742 8.320881 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051874 5.318092 7 7 0 2.220249 12.969415 4.100026 8 7 0 -0.463668 7.306940 6.529713 9 7 0 3.539811 3.964054 12.103403 10 6 0 3.003850 12.093691 4.783390 11 6 0 1.024065 12.419381 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270196 7.079252 3.493594 16 6 0 -1.411893 7.883538 5.839436 17 6 0 -2.157585 7.392678 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790180 4.486670 11.374266 20 6 0 0.071712 6.376192 8.740875 21 6 0 -0.238646 6.219871 10.101287 22 6 0 0.645794 5.601358 10.966849 23 6 0 1.875802 5.122807 10.486941 24 6 0 2.198798 5.276645 9.130310 25 6 0 1.304632 5.896009 8.273030 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243578 9.251476 1.988597 28 6 0 1.342939 9.736413 0.693250 29 6 0 0.407536 10.602376 0.147272 30 6 0 -0.664470 10.996175 0.941096 31 6 0 -0.760944 10.509901 2.234352 32 1 0 4.070348 12.227336 4.902231 33 1 0 0.090704 12.798654 3.829358 34 1 0 1.032281 7.882794 5.316702 35 1 0 -2.099169 8.953715 4.149173 36 1 0 -2.714833 7.264416 9.016370 37 1 0 -1.179102 6.595642 10.492199 38 1 0 0.396905 5.487936 12.016530 39 1 0 3.148575 4.907460 8.758166 40 1 0 1.552450 6.009483 7.223282 41 1 0 1.997058 8.581104 2.381973 42 1 0 0.521070 10.960454 -0.869284 43 1 0 -1.421841 11.678355 0.572186 44 1 0 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6.225655 9.545144 5.027332 5.968516 18 C 2.547732 6.283743 8.836649 4.141416 5.495395 19 C 8.185857 11.530425 12.433128 8.066908 9.504882 20 C 3.980545 7.573195 9.575706 4.831142 6.284405 21 C 4.689027 8.672846 10.953685 6.185118 7.344653 22 C 6.064040 9.901532 11.777621 7.072150 8.287486 23 C 6.766773 10.173405 11.375287 6.857110 8.319872 24 C 6.303005 9.258989 10.055496 5.665710 7.401316 25 C 4.991267 7.934450 9.086665 4.519700 6.333489 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626859 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027777 4.537798 29 C 7.772226 3.622122 2.354021 4.941210 4.900574 30 C 6.839014 2.350311 3.611551 4.792171 4.388054 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287192 6.308308 5.978225 4.876679 3.123476 33 H 6.261986 2.781400 5.684707 4.652532 2.134586 34 H 4.176944 4.772646 5.737396 0.973540 3.421776 35 H 2.827727 2.316083 6.167300 3.358816 4.033116 36 H 2.444855 7.112510 10.621202 6.089029 6.869035 37 H 4.402769 8.686781 11.475997 6.703904 7.605726 38 H 6.756448 10.767654 12.835865 8.107758 9.165112 39 H 7.133432 9.701814 9.904215 5.828865 7.706014 40 H 4.942602 7.310853 8.057560 3.620667 5.761751 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803280 4.510668 2.595920 5.984756 5.857771 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722411 2.353768 6.364871 3.362122 2.057698 45 H 3.608895 3.924612 6.695733 2.604274 2.064520 46 H 4.261737 4.762674 5.517309 2.577103 5.221341 47 H 3.561547 4.510444 6.540254 3.914635 5.947737 48 H 4.657979 3.647271 4.821306 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880382 12.119893 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952663 0.000000 11 C 2.215242 1.322381 5.802419 11.828404 2.082995 12 C 2.447473 3.601515 3.330016 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695357 6.873499 3.149659 10.342603 6.713840 16 C 4.969039 6.487230 1.306935 8.894886 6.191883 17 C 6.459077 8.140168 2.311142 7.761823 7.729000 18 C 5.744221 7.660536 1.378913 6.863047 7.061681 19 C 8.941314 11.189117 6.481600 1.169066 10.067376 20 C 6.237572 8.344116 2.458080 5.399326 7.546450 21 C 7.286041 9.360429 3.740119 4.834658 8.561283 22 C 8.038986 10.194137 4.881402 3.513951 9.270705 23 C 7.881968 10.123269 5.089520 2.593180 9.077236 24 C 6.922372 9.191459 4.239567 3.515749 8.125019 25 C 6.039188 8.263497 2.856005 4.837379 7.312742 26 C 3.643246 4.128040 4.446670 11.409489 4.248031 27 C 3.952120 4.385783 5.226629 11.642114 4.357478 28 C 4.918928 4.777876 6.574989 12.974512 5.004461 29 C 5.552610 4.951068 7.235638 14.029524 5.518919 30 C 5.332184 4.711063 6.699509 13.846436 5.424420 31 C 4.435199 4.291557 5.366327 12.599317 4.814526 32 H 2.100168 2.148738 6.885949 10.973612 1.081388 33 H 3.241929 2.153459 6.144768 12.585957 3.145405 34 H 3.443891 5.363327 2.010191 8.228216 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347319 9.004026 3.354551 7.716394 8.599032 37 H 7.700595 9.645748 4.088898 5.638207 8.961927 38 H 8.930878 11.043919 5.844187 3.493941 10.136591 39 H 7.083648 9.357091 4.875633 3.497669 8.213507 40 H 5.453521 7.657763 2.495829 5.652341 6.713958 41 H 3.856478 4.717923 4.988227 10.872140 4.372494 42 H 6.461342 5.622915 8.310417 15.045033 6.277033 43 H 6.113333 5.232333 7.451140 14.734225 6.123192 44 H 3.296974 3.924174 3.825354 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047694 2.957848 9.607868 6.689420 47 H 6.661498 7.842824 3.453826 10.519046 7.715660 48 H 5.895608 6.772262 4.157422 11.301405 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563971 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500155 2.483934 17 C 7.100246 4.665224 4.790985 3.907863 4.701208 18 C 6.752526 4.300294 4.268137 3.664741 4.344841 19 C 10.824858 8.918110 8.954649 8.915428 9.236510 20 C 7.604730 5.292656 5.291704 4.925258 5.461591 21 C 8.635642 6.386921 6.566385 6.147953 6.742717 22 C 9.596796 7.465776 7.634573 7.344875 7.855236 23 C 9.653681 7.627993 7.656015 7.542656 7.914031 24 C 8.744909 6.740535 6.597702 6.588671 6.859729 25 C 7.683106 5.526185 5.331795 5.225053 5.556331 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883236 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741536 3.805401 4.755037 4.661642 29 C 4.505434 5.089123 4.347359 5.119208 5.140531 30 C 3.956285 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888662 34 H 4.666404 2.635005 1.925440 2.499081 3.044800 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605944 5.843114 4.944191 5.711595 37 H 8.835377 6.575814 6.874485 6.320230 7.015886 38 H 10.448271 8.352274 8.609773 8.280079 8.829041 39 H 9.027946 7.177380 6.926028 7.062039 7.208185 40 H 7.096720 4.991542 4.581049 4.591885 4.798157 41 H 4.367044 3.856999 2.731054 3.843269 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107951 43 H 4.457037 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806148 24 C 5.537403 4.951561 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873577 7.236566 6.587199 10.638897 7.431944 28 C 6.124172 8.520644 7.937114 11.989096 8.813137 29 C 6.565298 8.951099 8.559978 13.004778 9.582454 30 C 5.851571 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507729 7.753432 32 H 7.057046 8.507907 7.740649 10.170741 8.059786 33 H 5.518748 7.246702 7.083314 11.545644 8.085257 34 H 2.499448 4.261479 3.254187 7.163654 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705002 2.725786 4.580503 2.163292 38 H 6.867834 5.049306 4.643882 2.672602 3.409497 39 H 6.178501 5.896210 4.631602 2.673853 3.409480 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912354 7.000302 42 H 7.629593 10.017275 9.638269 14.034360 10.657041 43 H 6.491892 8.693152 8.630864 13.643547 9.852467 44 H 3.087393 4.704215 4.657571 9.628751 5.810782 45 H 2.635487 3.934288 3.485103 7.940276 4.364390 46 H 2.767035 4.827865 4.182985 8.539180 5.062358 47 H 2.709160 4.544882 4.408954 9.405562 5.572301 48 H 3.437284 5.731459 5.399260 10.211816 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126251 9.080036 7.953350 6.729250 27 C 8.786544 9.710289 9.469291 8.228961 7.124394 28 C 10.167529 11.096465 10.839082 9.581546 8.497249 29 C 10.895243 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391080 9.145835 31 C 8.975846 10.115790 10.201885 9.148841 7.875293 32 H 9.038099 9.613050 9.299427 8.348140 7.687468 33 H 9.095380 10.151501 10.316425 9.440592 8.298576 34 H 5.222339 6.105611 5.921185 4.764072 3.572305 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142796 1.084555 41 H 8.376252 9.187214 8.812777 7.516662 6.511048 42 H 11.975129 12.993441 12.840455 11.623783 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800201 7.975524 8.298643 7.513061 6.253808 45 H 5.387976 6.442662 6.650920 5.853924 4.671860 46 H 6.405686 7.389111 7.279689 6.133616 4.911919 47 H 6.747354 7.898612 8.070649 7.123013 5.823594 48 H 7.807942 8.906282 8.912277 7.802883 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137271 5.033451 5.599908 6.218225 6.294826 33 H 3.331190 4.159326 4.558573 4.299044 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001686 4.064697 36 H 7.256385 8.307047 9.583873 9.977578 9.129078 37 H 8.385501 9.232231 10.594553 11.206644 10.528680 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172407 8.265987 9.571937 10.681426 10.616889 40 H 5.888070 6.165051 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124075 5.460022 46 H 3.367959 3.681514 4.792438 5.532289 5.331659 47 H 4.013161 4.697799 5.624835 5.984402 5.466739 48 H 2.673780 3.133151 3.901838 4.280964 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317582 5.221536 0.000000 35 H 2.806974 7.024716 4.436370 3.509413 0.000000 36 H 7.768309 9.359241 8.087269 5.301962 5.188678 37 H 9.148133 9.514223 9.191476 5.773452 6.829423 38 H 11.056752 10.465512 10.980444 7.143301 8.951946 39 H 9.446260 8.324570 9.793603 5.017467 8.071791 40 H 7.105983 7.098506 7.729701 2.723035 5.608295 41 H 3.368773 4.893387 4.849417 3.167186 4.476708 42 H 3.388084 6.892949 5.063737 6.928185 6.006460 43 H 2.136554 7.015326 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730984 2.411618 3.244075 46 H 4.338788 7.413632 6.377344 2.599427 3.061066 47 H 4.487574 8.574617 6.704550 3.878336 2.513375 48 H 3.170201 7.589855 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448321 5.499926 42 H 11.038927 12.289242 14.000288 11.671774 9.542824 43 H 9.615556 11.148971 13.137813 11.564773 9.231446 44 H 5.563129 6.821616 8.796150 8.043345 5.808974 45 H 4.830386 5.587912 7.306129 6.369209 4.284220 46 H 5.851981 6.835933 8.407984 6.369384 4.053439 47 H 5.453080 6.920829 8.816594 7.552860 5.192770 48 H 6.739347 8.086655 9.892515 8.071560 5.697266 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469729 7.181296 6.132355 1.771868 0.000000 46 H 3.478383 6.493976 6.183936 4.677958 4.361586 47 H 4.837101 6.901370 6.074939 4.793385 4.918254 48 H 3.442178 5.181586 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420620 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849675818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000001 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2262 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2210 1116. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000625 -0.000000442 0.000001618 2 9 -0.000001354 0.000000069 0.000001261 3 9 -0.000002731 0.000000747 -0.000000911 4 8 -0.000000455 0.000000169 -0.000000470 5 7 -0.000000451 0.000000131 -0.000000092 6 7 -0.000000268 0.000000191 -0.000000767 7 7 -0.000001068 0.000000234 -0.000000420 8 7 0.000000819 -0.000000270 0.000000339 9 7 0.000003594 -0.000000489 -0.000002042 10 6 -0.000000526 0.000000265 -0.000000858 11 6 -0.000000946 0.000000239 0.000000027 12 6 -0.000000254 0.000000059 0.000000389 13 6 -0.000000678 0.000000086 0.000000240 14 6 -0.000000392 0.000000048 0.000000636 15 6 -0.000000868 0.000000076 0.000000585 16 6 0.000000122 -0.000000130 0.000000768 17 6 0.000001422 -0.000000459 0.000001061 18 6 0.000001091 -0.000000338 0.000000497 19 6 0.000003194 -0.000000483 -0.000001592 20 6 0.000001717 -0.000000370 -0.000000116 21 6 0.000002392 -0.000000523 -0.000000025 22 6 0.000002796 -0.000000545 -0.000000438 23 6 0.000002705 -0.000000448 -0.000001100 24 6 0.000002095 -0.000000273 -0.000001319 25 6 0.000001483 -0.000000176 -0.000000777 26 6 -0.000001397 0.000000327 0.000000191 27 6 -0.000001752 0.000000461 -0.000000369 28 6 -0.000002374 0.000000601 -0.000000339 29 6 -0.000002728 0.000000584 0.000000201 30 6 -0.000002408 0.000000438 0.000000769 31 6 -0.000001738 0.000000262 0.000000791 32 1 -0.000000561 0.000000351 -0.000001384 33 1 -0.000001071 0.000000143 0.000000623 34 1 -0.000000036 0.000000077 -0.000000387 35 1 -0.000000677 -0.000000031 0.000001232 36 1 0.000001870 -0.000000610 0.000001247 37 1 0.000002639 -0.000000688 0.000000510 38 1 0.000003418 -0.000000716 -0.000000359 39 1 0.000001890 -0.000000156 -0.000001762 40 1 0.000001062 -0.000000102 -0.000000882 41 1 -0.000001495 0.000000451 -0.000000788 42 1 -0.000003253 0.000000714 0.000000158 43 1 -0.000002606 0.000000396 0.000001196 44 1 -0.000000338 -0.000000077 0.000000857 45 1 0.000000255 -0.000000126 0.000000216 46 1 -0.000000671 0.000000119 0.000000136 47 1 -0.000000725 0.000000005 0.000000999 48 1 -0.000001371 0.000000209 0.000000647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003594 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000027 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 168 Trust test= 0.00D+00 RLast= 9.15D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 1 Eigenvalues --- 0.00169 0.00220 0.00313 0.00575 0.00624 Eigenvalues --- 0.00705 0.00808 0.00966 0.01290 0.01515 Eigenvalues --- 0.01759 0.01858 0.01891 0.01953 0.01989 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02199 0.02204 0.02207 0.02217 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02333 0.02442 Eigenvalues --- 0.02656 0.02990 0.03812 0.04397 0.04614 Eigenvalues --- 0.04995 0.05237 0.05285 0.05387 0.05593 Eigenvalues --- 0.05697 0.05845 0.06521 0.06860 0.07084 Eigenvalues --- 0.07806 0.08230 0.08694 0.09136 0.12331 Eigenvalues --- 0.12851 0.14796 0.15151 0.15413 0.15670 Eigenvalues --- 0.15857 0.15900 0.15974 0.15996 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16423 0.17878 Eigenvalues --- 0.19253 0.19292 0.20417 0.20591 0.21481 Eigenvalues --- 0.21699 0.22202 0.22703 0.23078 0.23382 Eigenvalues --- 0.23586 0.24022 0.24811 0.24895 0.25009 Eigenvalues --- 0.25140 0.25333 0.26056 0.26619 0.27038 Eigenvalues --- 0.28392 0.28834 0.30137 0.30371 0.31233 Eigenvalues --- 0.32416 0.33565 0.33925 0.34414 0.34486 Eigenvalues --- 0.34541 0.34685 0.34779 0.34963 0.35330 Eigenvalues --- 0.35399 0.35463 0.35513 0.35524 0.35541 Eigenvalues --- 0.35960 0.35983 0.36132 0.36860 0.37124 Eigenvalues --- 0.38237 0.39229 0.40345 0.41699 0.42255 Eigenvalues --- 0.42852 0.43285 0.44087 0.45358 0.45681 Eigenvalues --- 0.45885 0.46658 0.47080 0.47268 0.48224 Eigenvalues --- 0.48987 0.49481 0.49603 0.50340 0.50453 Eigenvalues --- 0.51825 0.51867 0.53148 0.54536 0.57201 Eigenvalues --- 0.62306 0.62920 1.28110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-6.42516829D-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= 1.68529089D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000364 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 -0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 -0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 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2.09860 A59 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08829 A60 2.09317 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A63 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A64 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A67 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A77 2.12065 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.255450D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119139 6.732518 2 9 0 -1.803776 10.940491 2.996050 3 9 0 2.389831 9.349993 -0.061224 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092980 11.284485 4.951489 6 7 0 2.380358 11.051877 5.318094 7 7 0 2.220248 12.969415 4.100024 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539810 3.964046 12.103398 10 6 0 3.003848 12.093693 4.783391 11 6 0 1.024063 12.419382 4.223703 12 6 0 0.045828 10.324108 5.215890 13 6 0 0.056652 9.131727 4.223251 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270194 7.079251 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392682 8.099642 18 6 0 -0.862688 7.023908 7.818930 19 6 0 2.790179 4.486664 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219874 10.101288 22 6 0 0.645796 5.601359 10.966849 23 6 0 1.875802 5.122803 10.486940 24 6 0 2.198796 5.276640 9.130308 25 6 0 1.304630 5.896005 8.273029 26 6 0 0.169395 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988599 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070345 12.227339 4.902234 33 1 0 0.090703 12.798654 3.829353 34 1 0 1.032282 7.882798 5.316704 35 1 0 -2.099170 8.953714 4.149173 36 1 0 -2.714831 7.264421 9.016372 37 1 0 -1.179098 6.595648 10.492202 38 1 0 0.396908 5.487939 12.016531 39 1 0 3.148570 4.907451 8.758162 40 1 0 1.552447 6.009478 7.223281 41 1 0 1.997060 8.581107 2.381976 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421842 11.678350 0.572183 44 1 0 -0.907443 10.855147 5.170799 45 1 0 0.181779 9.945581 6.231837 46 1 0 -0.407541 6.442086 3.701687 47 1 0 -2.179266 6.492770 3.644796 48 1 0 -1.228694 7.381411 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235446 4.791635 0.000000 5 N 5.390530 3.511875 5.527329 3.005354 0.000000 6 N 6.195251 4.786572 5.642123 3.102067 1.358620 7 N 7.521480 4.639834 5.517694 4.776114 2.198799 8 N 2.566950 5.242649 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353236 9.107035 10.522624 10 C 7.371355 5.257158 5.601357 4.200871 2.081944 11 C 6.333111 3.419199 5.444912 4.108492 1.349967 12 C 3.972752 2.954429 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972288 4.316165 17 C 1.712778 6.225655 9.545143 5.027331 5.968514 18 C 2.547732 6.283744 8.836649 4.141416 5.495395 19 C 8.185857 11.530428 12.433125 8.066908 9.504888 20 C 3.980545 7.573196 9.575704 4.831141 6.284407 21 C 4.689027 8.672846 10.953683 6.185117 7.344654 22 C 6.064040 9.901534 11.777619 7.072149 8.287488 23 C 6.766773 10.173407 11.375285 6.857110 8.319877 24 C 6.303004 9.258991 10.055494 5.665710 7.401322 25 C 4.991266 7.934452 9.086664 4.519701 6.333493 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772226 3.622122 2.354021 4.941210 4.900572 30 C 6.839014 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287189 6.308312 5.978223 4.876677 3.123476 33 H 6.261986 2.781404 5.684702 4.652531 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316082 6.167301 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089027 6.869033 37 H 4.402770 8.686781 11.475995 6.703902 7.605724 38 H 6.756449 10.767656 12.835863 8.107757 9.165113 39 H 7.133431 9.701816 9.904213 5.828867 7.706022 40 H 4.942601 7.310855 8.057559 3.620669 5.761757 41 H 6.559473 4.515544 2.591270 2.246993 3.837709 42 H 8.803281 4.510667 2.595920 5.984756 5.857770 43 H 7.264572 2.562312 4.511242 5.760903 5.065351 44 H 3.722410 2.353769 6.364869 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762672 5.517310 2.577103 5.221341 47 H 3.561550 4.510442 6.540256 3.914635 5.947736 48 H 4.657980 3.647269 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880387 12.119898 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952668 0.000000 11 C 2.215242 1.322381 5.802421 11.828410 2.082996 12 C 2.447473 3.601515 3.330018 10.004802 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342599 6.713839 16 C 4.969037 6.487230 1.306935 8.894886 6.191882 17 C 6.459073 8.140166 2.311142 7.761824 7.728997 18 C 5.744220 7.660536 1.378913 6.863047 7.061679 19 C 8.941318 11.189122 6.481599 1.169066 10.067380 20 C 6.237572 8.344117 2.458080 5.399326 7.546450 21 C 7.286039 9.360429 3.740119 4.834659 8.561281 22 C 8.038986 10.194138 4.881402 3.513952 9.270705 23 C 7.881971 10.123273 5.089519 2.593180 9.077239 24 C 6.922377 9.191464 4.239566 3.515749 8.125024 25 C 6.039192 8.263501 2.856004 4.837378 7.312745 26 C 3.643246 4.128039 4.446671 11.409489 4.248031 27 C 3.952118 4.385779 5.226629 11.642113 4.357476 28 C 4.918927 4.777872 6.574989 12.974511 5.004459 29 C 5.552610 4.951065 7.235638 14.029523 5.518919 30 C 5.332185 4.711063 6.699509 13.846436 5.424421 31 C 4.435201 4.291558 5.366328 12.599318 4.814528 32 H 2.100168 2.148739 6.885948 10.973616 1.081388 33 H 3.241929 2.153459 6.144770 12.585964 3.145405 34 H 3.443889 5.363325 2.010191 8.228216 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347315 9.004024 3.354551 7.716394 8.599028 37 H 7.700591 9.645745 4.088898 5.638207 8.961922 38 H 8.930876 11.043919 5.844187 3.493942 10.136589 39 H 7.083656 9.357099 4.875632 3.497669 8.213515 40 H 5.453527 7.657769 2.495828 5.652341 6.713963 41 H 3.856476 4.717918 4.988227 10.872138 4.372491 42 H 6.461342 5.622912 8.310417 15.045032 6.277033 43 H 6.113335 5.232335 7.451141 14.734226 6.123195 44 H 3.296974 3.924174 3.825357 10.739007 4.120956 45 H 2.625370 4.224163 2.732720 9.029417 3.830986 46 H 5.624529 7.047693 2.957848 9.607863 6.689419 47 H 6.661498 7.842824 3.453825 10.519042 7.715660 48 H 5.895608 6.772261 4.157421 11.301401 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790984 3.907863 4.701209 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824864 8.918115 8.954650 8.915427 9.236507 20 C 7.604732 5.292658 5.291704 4.925257 5.461589 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596798 7.465779 7.634574 7.344875 7.855234 23 C 9.653686 7.627997 7.656016 7.542655 7.914029 24 C 8.744915 6.740540 6.597704 6.588671 6.859725 25 C 7.683111 5.526190 5.331796 5.225052 5.556328 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661644 29 C 4.505431 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688179 4.728253 5.888662 34 H 4.666402 2.635005 1.925440 2.499081 3.044801 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970108 5.605942 5.843113 4.944191 5.711596 37 H 8.835376 6.575813 6.874484 6.320231 7.015887 38 H 10.448272 8.352276 8.609773 8.280079 8.829040 39 H 9.027954 7.177386 6.926030 7.062038 7.208180 40 H 7.096726 4.991548 4.581050 4.591884 4.798153 41 H 4.367040 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136785 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638897 7.431943 28 C 6.124172 8.520644 7.937114 11.989095 8.813136 29 C 6.565299 8.951098 8.559978 13.004778 9.582454 30 C 5.851572 8.152259 7.944985 12.773383 9.095205 31 C 4.507566 6.787436 6.584073 11.507730 7.753433 32 H 7.057045 8.507903 7.740647 10.170744 8.059785 33 H 5.518750 7.246702 7.083316 11.545650 8.085260 34 H 2.499448 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672602 3.409497 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912352 7.000301 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693152 8.630864 13.643548 9.852467 44 H 3.087394 4.704214 4.657573 9.628756 5.810785 45 H 2.635486 3.934286 3.485104 7.940282 4.364392 46 H 2.767035 4.827866 4.182985 8.539176 5.062356 47 H 2.709160 4.544883 4.408954 9.405557 5.572300 48 H 3.437284 5.731460 5.399260 10.211812 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469291 8.228960 7.124394 28 C 10.167528 11.096464 10.839081 9.581545 8.497249 29 C 10.895242 11.921837 11.793653 10.595613 9.433060 30 C 10.339415 11.460216 11.492285 10.391081 9.145836 31 C 8.975847 10.115791 10.201886 9.148842 7.875294 32 H 9.038096 9.613049 9.299429 8.348145 7.687471 33 H 9.095383 10.151504 10.316430 9.440598 8.298580 34 H 5.222337 6.105610 5.921185 4.764073 3.572306 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187212 8.812775 7.516660 6.511047 42 H 11.975128 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800203 7.975527 8.298648 7.513067 6.253813 45 H 5.387977 6.442664 6.650925 5.853931 4.671865 46 H 6.405685 7.389109 7.279686 6.133612 4.911914 47 H 6.747354 7.898611 8.070646 7.123008 5.823590 48 H 7.807942 8.906281 8.912274 7.802879 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137272 5.033450 5.599908 6.218226 6.294828 33 H 3.331188 4.159322 4.558568 4.299040 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385500 9.232230 10.594552 11.206643 10.528680 38 H 10.114413 10.744325 12.131001 12.924275 12.415009 39 H 8.172409 8.265987 9.571937 10.681426 10.616890 40 H 5.888071 6.165051 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134610 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367960 3.681516 4.792440 5.532290 5.331659 47 H 4.013161 4.697800 5.624837 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780015 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317579 5.221535 0.000000 35 H 2.806974 7.024716 4.436372 3.509413 0.000000 36 H 7.768308 9.359236 8.087269 5.301960 5.188678 37 H 9.148132 9.514217 9.191476 5.773450 6.829424 38 H 11.056753 10.465509 10.980447 7.143300 8.951946 39 H 9.446262 8.324578 9.793610 5.017469 8.071790 40 H 7.105984 7.098511 7.729706 2.723037 5.608294 41 H 3.368773 4.893385 4.849413 3.167185 4.476708 42 H 3.388084 6.892950 5.063732 6.928185 6.006461 43 H 2.136554 7.015330 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244074 46 H 4.338788 7.413632 6.377343 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170200 7.589856 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933408 10.244649 7.448320 5.499926 42 H 11.038927 12.289241 14.000288 11.671774 9.542824 43 H 9.615556 11.148971 13.137814 11.564774 9.231447 44 H 5.563128 6.821617 8.796153 8.043351 5.808980 45 H 4.830384 5.587911 7.306131 6.369217 4.284227 46 H 5.851982 6.835933 8.407983 6.369378 4.053434 47 H 5.453082 6.920830 8.816593 7.552853 5.192765 48 H 6.739348 8.086655 9.892514 8.071555 5.697262 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469728 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074939 4.793386 4.918254 48 H 3.442179 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850125258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 0.000001 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2039 95. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3122 1490. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000715 -0.000000412 0.000001596 2 9 -0.000001466 0.000000164 0.000001382 3 9 -0.000002776 0.000000789 -0.000000862 4 8 -0.000000440 0.000000194 -0.000000465 5 7 -0.000000510 0.000000080 -0.000000037 6 7 -0.000000274 0.000000135 -0.000000657 7 7 -0.000000921 0.000000329 -0.000000414 8 7 0.000000723 -0.000000262 0.000000351 9 7 0.000003504 -0.000000443 -0.000002096 10 6 -0.000000676 0.000000348 -0.000000973 11 6 -0.000000824 0.000000130 0.000000165 12 6 -0.000000209 -0.000000012 0.000000246 13 6 -0.000000576 0.000000134 0.000000212 14 6 -0.000000488 -0.000000052 0.000000678 15 6 -0.000000824 0.000000105 0.000000640 16 6 0.000000079 -0.000000106 0.000000735 17 6 0.000001382 -0.000000498 0.000000998 18 6 0.000001117 -0.000000301 0.000000475 19 6 0.000003567 -0.000000724 -0.000001278 20 6 0.000001750 -0.000000366 -0.000000096 21 6 0.000002436 -0.000000547 -0.000000030 22 6 0.000002670 -0.000000480 -0.000000417 23 6 0.000002523 -0.000000314 -0.000001236 24 6 0.000002065 -0.000000218 -0.000001519 25 6 0.000001534 -0.000000230 -0.000000774 26 6 -0.000001446 0.000000245 0.000000294 27 6 -0.000001628 0.000000407 -0.000000428 28 6 -0.000002465 0.000000664 -0.000000472 29 6 -0.000002756 0.000000573 0.000000266 30 6 -0.000002263 0.000000369 0.000000670 31 6 -0.000001688 0.000000313 0.000000597 32 1 -0.000000555 0.000000343 -0.000001419 33 1 -0.000001180 0.000000177 0.000000544 34 1 -0.000000046 0.000000041 -0.000000378 35 1 -0.000000704 -0.000000024 0.000001220 36 1 0.000001854 -0.000000619 0.000001289 37 1 0.000002581 -0.000000674 0.000000534 38 1 0.000003430 -0.000000740 -0.000000308 39 1 0.000001945 -0.000000174 -0.000001741 40 1 0.000001055 -0.000000104 -0.000000855 41 1 -0.000001476 0.000000455 -0.000000778 42 1 -0.000003257 0.000000692 0.000000227 43 1 -0.000002611 0.000000395 0.000001214 44 1 -0.000000347 -0.000000047 0.000000853 45 1 0.000000270 -0.000000100 0.000000293 46 1 -0.000000677 0.000000140 0.000000146 47 1 -0.000000745 -0.000000002 0.000001006 48 1 -0.000001371 0.000000227 0.000000600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003567 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000048 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 169 Trust test= 0.00D+00 RLast= 9.25D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 -1 Eigenvalues --- 0.00169 0.00220 0.00311 0.00575 0.00626 Eigenvalues --- 0.00703 0.00808 0.00974 0.01301 0.01513 Eigenvalues --- 0.01759 0.01858 0.01893 0.01953 0.01989 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02199 0.02204 0.02207 0.02217 0.02229 Eigenvalues --- 0.02242 0.02251 0.02270 0.02336 0.02445 Eigenvalues --- 0.02661 0.02992 0.03808 0.04404 0.04618 Eigenvalues --- 0.04995 0.05239 0.05280 0.05386 0.05594 Eigenvalues --- 0.05696 0.05846 0.06528 0.06869 0.07073 Eigenvalues --- 0.07802 0.08232 0.08678 0.09140 0.12330 Eigenvalues --- 0.12849 0.14788 0.15143 0.15408 0.15670 Eigenvalues --- 0.15857 0.15900 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16062 0.16303 0.16421 0.17878 Eigenvalues --- 0.19200 0.19306 0.20398 0.20601 0.21473 Eigenvalues --- 0.21739 0.22211 0.22697 0.23078 0.23376 Eigenvalues --- 0.23590 0.24016 0.24789 0.24877 0.24995 Eigenvalues --- 0.25137 0.25332 0.26050 0.26622 0.27044 Eigenvalues --- 0.28372 0.28844 0.30122 0.30397 0.31196 Eigenvalues --- 0.32440 0.33548 0.33859 0.34424 0.34484 Eigenvalues --- 0.34557 0.34695 0.34813 0.34951 0.35331 Eigenvalues --- 0.35400 0.35469 0.35515 0.35524 0.35544 Eigenvalues --- 0.35972 0.35985 0.36118 0.36870 0.37107 Eigenvalues --- 0.38189 0.39246 0.40338 0.41634 0.42268 Eigenvalues --- 0.42976 0.43291 0.44067 0.45367 0.45664 Eigenvalues --- 0.45782 0.46657 0.47096 0.47265 0.48202 Eigenvalues --- 0.48944 0.49485 0.49637 0.50266 0.50463 Eigenvalues --- 0.51807 0.51871 0.53115 0.54539 0.57139 Eigenvalues --- 0.62241 0.62902 1.28116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.48855188D-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= 1.68599637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000291 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 -0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 -0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 -0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 -0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 -0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 -0.00000 0.00000 -0.00000 -0.00000 1.98707 A40 2.13953 0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 0.00000 0.00000 0.00000 0.00000 2.15658 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 -0.00000 0.00000 -0.00000 -0.00000 2.10245 A44 2.24841 -0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09698 -0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07041 0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 0.00000 0.00000 0.00000 0.00000 2.11139 A52 2.09653 -0.00000 0.00000 0.00000 0.00000 2.09653 A53 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A54 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A55 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A56 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A57 2.09630 0.00000 0.00000 -0.00000 -0.00000 2.09630 A58 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A59 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08829 A60 2.09317 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A61 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A62 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A63 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A64 2.08014 -0.00000 0.00000 -0.00000 -0.00000 2.08014 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 -0.00000 0.00000 0.00000 0.00000 2.12065 A78 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 0.00000 0.00000 0.00000 0.00000 2.12053 A80 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A81 2.07748 0.00000 0.00000 -0.00000 -0.00000 2.07748 A82 2.05418 0.00000 0.00000 -0.00000 -0.00000 2.05418 A83 2.15122 -0.00000 0.00000 0.00000 0.00000 2.15122 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12077 -0.00000 0.00000 -0.00000 -0.00000 -3.12078 D5 1.21597 -0.00000 0.00000 0.00000 0.00000 1.21597 D6 -0.88240 0.00000 0.00000 0.00000 0.00000 -0.88239 D7 -2.97685 0.00000 0.00000 0.00000 0.00000 -2.97685 D8 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D9 3.04117 -0.00000 0.00000 -0.00000 -0.00000 3.04117 D10 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D11 -3.13763 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0.00000 -3.14094 D30 1.21866 0.00000 0.00000 0.00000 0.00000 1.21866 D31 -2.95184 0.00000 0.00000 0.00000 0.00000 -2.95184 D32 -0.83302 -0.00000 0.00000 0.00000 0.00000 -0.83302 D33 -2.95927 0.00000 0.00000 0.00000 0.00000 -2.95926 D34 -0.84658 0.00000 0.00000 0.00000 0.00000 -0.84658 D35 1.27224 -0.00000 0.00000 0.00000 0.00000 1.27224 D36 -0.87873 0.00000 0.00000 0.00000 0.00000 -0.87873 D37 1.23395 -0.00000 0.00000 0.00000 0.00000 1.23395 D38 -2.93041 -0.00000 0.00000 0.00000 0.00000 -2.93041 D39 -0.99108 0.00000 0.00000 0.00000 0.00000 -0.99108 D40 1.14850 0.00000 0.00000 0.00000 0.00000 1.14850 D41 -3.07705 0.00000 0.00000 0.00000 0.00000 -3.07705 D42 -3.09853 0.00000 0.00000 0.00000 0.00000 -3.09853 D43 -0.95895 0.00000 0.00000 0.00000 0.00000 -0.95895 D44 1.09869 0.00000 0.00000 0.00000 0.00000 1.09869 D45 1.06548 0.00000 0.00000 0.00000 0.00000 1.06549 D46 -3.07812 0.00000 0.00000 0.00000 0.00000 -3.07812 D47 -1.02049 0.00000 0.00000 0.00000 0.00000 -1.02049 D48 0.01566 0.00000 0.00000 0.00000 0.00000 0.01566 D49 -3.09956 0.00000 0.00000 0.00000 0.00000 -3.09956 D50 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 D51 -1.01524 0.00000 0.00000 0.00000 0.00000 -1.01524 D52 -2.07864 0.00000 0.00000 0.00000 0.00000 -2.07864 D53 1.08932 0.00000 0.00000 0.00000 0.00000 1.08932 D54 1.02079 0.00000 0.00000 -0.00000 -0.00000 1.02079 D55 3.11785 0.00000 0.00000 -0.00000 -0.00000 3.11785 D56 -1.07039 0.00000 0.00000 -0.00000 -0.00000 -1.07039 D57 -1.11987 -0.00000 0.00000 -0.00000 -0.00000 -1.11987 D58 0.97719 -0.00000 0.00000 -0.00000 -0.00000 0.97719 D59 3.07214 -0.00000 0.00000 -0.00000 -0.00000 3.07214 D60 3.09148 0.00000 0.00000 -0.00000 -0.00000 3.09148 D61 -1.09465 0.00000 0.00000 -0.00000 -0.00000 -1.09465 D62 1.00030 0.00000 0.00000 -0.00000 -0.00000 1.00030 D63 2.27946 0.00000 0.00000 0.00000 0.00000 2.27946 D64 -0.86686 0.00000 0.00000 0.00000 0.00000 -0.86686 D65 -1.85464 -0.00000 0.00000 0.00000 0.00000 -1.85464 D66 1.28222 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00282 D86 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D87 -3.12735 0.00000 0.00000 -0.00000 -0.00000 -3.12735 D88 0.00890 0.00000 0.00000 0.00000 0.00000 0.00890 D89 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D90 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D91 0.00416 0.00000 0.00000 -0.00000 -0.00000 0.00416 D92 -3.13587 -0.00000 0.00000 -0.00000 -0.00000 -3.13587 D93 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D98 -3.13541 -0.00000 0.00000 -0.00000 -0.00000 -3.13541 D99 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D100 0.00433 -0.00000 0.00000 0.00000 0.00000 0.00433 D101 -3.12288 -0.00000 0.00000 -0.00000 -0.00000 -3.12288 D102 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.109532D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732517 2 9 0 -1.803773 10.940495 2.996053 3 9 0 2.389827 9.349992 -0.061227 4 8 0 1.184742 8.320881 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051875 5.318092 7 7 0 2.220248 12.969415 4.100026 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539811 3.964052 12.103402 10 6 0 3.003849 12.093692 4.783390 11 6 0 1.024064 12.419381 4.223706 12 6 0 0.045830 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270195 7.079251 3.493594 16 6 0 -1.411893 7.883538 5.839436 17 6 0 -2.157584 7.392680 8.099640 18 6 0 -0.862689 7.023907 7.818929 19 6 0 2.790180 4.486668 11.374266 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238646 6.219872 10.101287 22 6 0 0.645794 5.601358 10.966849 23 6 0 1.875802 5.122806 10.486941 24 6 0 2.198798 5.276644 9.130310 25 6 0 1.304631 5.896008 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243579 9.251476 1.988597 28 6 0 1.342939 9.736413 0.693250 29 6 0 0.407536 10.602376 0.147271 30 6 0 -0.664469 10.996175 0.941096 31 6 0 -0.760944 10.509901 2.234351 32 1 0 4.070347 12.227337 4.902231 33 1 0 0.090703 12.798654 3.829357 34 1 0 1.032281 7.882794 5.316702 35 1 0 -2.099169 8.953715 4.149172 36 1 0 -2.714832 7.264419 9.016370 37 1 0 -1.179102 6.595642 10.492200 38 1 0 0.396906 5.487936 12.016531 39 1 0 3.148574 4.907459 8.758165 40 1 0 1.552449 6.009482 7.223282 41 1 0 1.997058 8.581104 2.381973 42 1 0 0.521070 10.960454 -0.869284 43 1 0 -1.421841 11.678354 0.572186 44 1 0 -0.907441 10.855145 5.170801 45 1 0 0.181782 9.945578 6.231837 46 1 0 -0.407543 6.442085 3.701686 47 1 0 -2.179267 6.492771 3.644795 48 1 0 -1.228695 7.381412 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235446 4.791636 0.000000 5 N 5.390530 3.511872 5.527331 3.005356 0.000000 6 N 6.195253 4.786569 5.642125 3.102068 1.358620 7 N 7.521480 4.639829 5.517699 4.776116 2.198799 8 N 2.566950 5.242649 7.467060 2.832993 4.553549 9 N 9.351855 12.655768 13.353240 9.107036 10.522621 10 C 7.371356 5.257153 5.601359 4.200873 2.081944 11 C 6.333110 3.419195 5.444916 4.108494 1.349967 12 C 3.972752 2.954428 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040429 5.862305 2.442616 3.834663 15 C 3.767844 3.929562 5.584691 2.916127 5.039250 16 C 1.743192 4.193255 7.170871 2.972288 4.316165 17 C 1.712777 6.225655 9.545144 5.027332 5.968514 18 C 2.547732 6.283744 8.836650 4.141416 5.495395 19 C 8.185858 11.530426 12.433128 8.066908 9.504884 20 C 3.980545 7.573195 9.575706 4.831142 6.284406 21 C 4.689027 8.672846 10.953685 6.185118 7.344654 22 C 6.064040 9.901533 11.777621 7.072150 8.287487 23 C 6.766773 10.173406 11.375287 6.857110 8.319874 24 C 6.303004 9.258989 10.055495 5.665710 7.401317 25 C 4.991267 7.934451 9.086665 4.519700 6.333489 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626859 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027777 4.537798 29 C 7.772226 3.622122 2.354021 4.941210 4.900574 30 C 6.839014 2.350311 3.611551 4.792171 4.388054 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287190 6.308308 5.978225 4.876679 3.123476 33 H 6.261984 2.781400 5.684707 4.652532 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421777 35 H 2.827727 2.316083 6.167299 3.358816 4.033116 36 H 2.444854 7.112509 10.621202 6.089028 6.869033 37 H 4.402769 8.686782 11.475997 6.703904 7.605726 38 H 6.756449 10.767655 12.835865 8.107759 9.165113 39 H 7.133432 9.701814 9.904214 5.828865 7.706016 40 H 4.942602 7.310853 8.057560 3.620667 5.761752 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803280 4.510667 2.595920 5.984756 5.857771 43 H 7.264571 2.562311 4.511241 5.760903 5.065350 44 H 3.722409 2.353768 6.364871 3.362122 2.057698 45 H 3.608893 3.924613 6.695733 2.604274 2.064520 46 H 4.261738 4.762674 5.517310 2.577103 5.221341 47 H 3.561549 4.510445 6.540254 3.914635 5.947737 48 H 4.657980 3.647272 4.821306 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856034 6.720894 0.000000 9 N 9.880384 12.119895 7.633397 0.000000 10 C 1.326660 1.359378 6.163304 10.952666 0.000000 11 C 2.215242 1.322381 5.802420 11.828406 2.082995 12 C 2.447473 3.601515 3.330017 10.004799 3.473956 13 C 3.207065 4.407288 2.986696 10.046594 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695357 6.873499 3.149658 10.342603 6.713840 16 C 4.969039 6.487230 1.306935 8.894887 6.191883 17 C 6.459076 8.140166 2.311142 7.761825 7.728999 18 C 5.744221 7.660536 1.378913 6.863048 7.061681 19 C 8.941316 11.189119 6.481600 1.169066 10.067378 20 C 6.237572 8.344117 2.458080 5.399327 7.546451 21 C 7.286042 9.360429 3.740119 4.834659 8.561283 22 C 8.038987 10.194137 4.881402 3.513952 9.270706 23 C 7.881969 10.123271 5.089519 2.593181 9.077237 24 C 6.922373 9.191460 4.239566 3.515750 8.125020 25 C 6.039189 8.263498 2.856004 4.837380 7.312743 26 C 3.643246 4.128040 4.446671 11.409490 4.248031 27 C 3.952120 4.385782 5.226629 11.642115 4.357478 28 C 4.918928 4.777876 6.574989 12.974513 5.004461 29 C 5.552610 4.951068 7.235638 14.029525 5.518919 30 C 5.332184 4.711063 6.699509 13.846437 5.424420 31 C 4.435199 4.291557 5.366328 12.599318 4.814526 32 H 2.100168 2.148738 6.885949 10.973615 1.081388 33 H 3.241929 2.153459 6.144769 12.585959 3.145405 34 H 3.443892 5.363328 2.010191 8.228217 4.680082 35 H 5.082798 5.897935 3.324712 10.952836 6.025155 36 H 7.347317 9.004024 3.354551 7.716395 8.599030 37 H 7.700595 9.645748 4.088898 5.638207 8.961927 38 H 8.930878 11.043920 5.844187 3.493941 10.136592 39 H 7.083650 9.357093 4.875632 3.497670 8.213509 40 H 5.453523 7.657764 2.495828 5.652342 6.713959 41 H 3.856478 4.717923 4.988228 10.872141 4.372494 42 H 6.461342 5.622915 8.310417 15.045033 6.277033 43 H 6.113333 5.232333 7.451141 14.734226 6.123192 44 H 3.296974 3.924174 3.825355 10.739003 4.120956 45 H 2.625370 4.224163 2.732719 9.029413 3.830986 46 H 5.624530 7.047694 2.957848 9.607867 6.689420 47 H 6.661498 7.842824 3.453825 10.519046 7.715660 48 H 5.895608 6.772262 4.157422 11.301404 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910350 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790984 3.907863 4.701208 18 C 6.752526 4.300294 4.268138 3.664742 4.344841 19 C 10.824861 8.918112 8.954650 8.915429 9.236510 20 C 7.604730 5.292656 5.291704 4.925258 5.461590 21 C 8.635642 6.386921 6.566386 6.147953 6.742717 22 C 9.596797 7.465777 7.634574 7.344875 7.855235 23 C 9.653682 7.627994 7.656015 7.542656 7.914030 24 C 8.744910 6.740535 6.597702 6.588671 6.859728 25 C 7.683107 5.526186 5.331795 5.225053 5.556329 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883236 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741536 3.805402 4.755037 4.661643 29 C 4.505434 5.089123 4.347359 5.119208 5.140531 30 C 3.956285 4.385211 3.843009 4.429215 4.714280 31 C 3.284798 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888662 34 H 4.666404 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970107 5.605942 5.843113 4.944191 5.711595 37 H 8.835377 6.575815 6.874485 6.320231 7.015886 38 H 10.448271 8.352275 8.609774 8.280079 8.829040 39 H 9.027948 7.177381 6.926028 7.062038 7.208183 40 H 7.096721 4.991543 4.581048 4.591884 4.798155 41 H 4.367044 3.856999 2.731054 3.843269 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107951 43 H 4.457036 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735016 6.606698 5.693984 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010713 2.499012 3.714601 1.404093 22 C 5.977690 4.391885 3.769425 2.450901 2.425881 23 C 6.326917 5.207662 4.269872 1.424115 2.806148 24 C 5.537403 4.951561 3.761030 2.451354 2.425935 25 C 4.153571 3.775848 2.485083 3.716283 1.403406 26 C 3.852337 6.212165 5.755862 10.343489 6.781645 27 C 4.873577 7.236566 6.587200 10.638898 7.431944 28 C 6.124172 8.520644 7.937115 11.989097 8.813137 29 C 6.565298 8.951098 8.559979 13.004779 9.582454 30 C 5.851572 8.152259 7.944985 12.773383 9.095205 31 C 4.507567 6.787436 6.584073 11.507730 7.753433 32 H 7.057046 8.507906 7.740649 10.170743 8.059787 33 H 5.518748 7.246700 7.083314 11.545646 8.085257 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326680 9.801134 5.695620 36 H 3.489107 1.080449 2.218591 6.601570 2.937630 37 H 4.833330 2.705003 2.725786 4.580504 2.163291 38 H 6.867835 5.049307 4.643883 2.672603 3.409497 39 H 6.178501 5.896210 4.631603 2.673854 3.409481 40 H 3.770203 4.055316 2.686399 4.591471 2.151778 41 H 4.905262 7.166947 6.337468 9.912355 7.000302 42 H 7.629593 10.017275 9.638269 14.034360 10.657042 43 H 6.491892 8.693152 8.630864 13.643548 9.852467 44 H 3.087393 4.704213 4.657571 9.628753 5.810782 45 H 2.635486 3.934287 3.485103 7.940278 4.364390 46 H 2.767035 4.827865 4.182985 8.539179 5.062357 47 H 2.709160 4.544882 4.408954 9.405561 5.572301 48 H 3.437284 5.731460 5.399260 10.211815 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426961 1.403012 0.000000 25 C 2.414357 2.788826 2.413604 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729250 27 C 8.786545 9.710290 9.469292 8.228961 7.124394 28 C 10.167529 11.096465 10.839083 9.581546 8.497249 29 C 10.895243 11.921837 11.793653 10.595613 9.433060 30 C 10.339415 11.460217 11.492284 10.391080 9.145836 31 C 8.975847 10.115791 10.201885 9.148841 7.875293 32 H 9.038100 9.613051 9.299429 8.348142 7.687470 33 H 9.095381 10.151502 10.316426 9.440593 8.298576 34 H 5.222339 6.105611 5.921185 4.764072 3.572305 35 H 6.809047 8.077985 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274752 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873356 3.397385 2.142796 1.084555 41 H 8.376252 9.187214 8.812777 7.516661 6.511048 42 H 11.975129 12.993441 12.840455 11.623783 10.480672 43 H 11.045305 12.216956 12.334992 11.284166 10.008605 44 H 6.800201 7.975525 8.298644 7.513062 6.253809 45 H 5.387977 6.442662 6.650921 5.853925 4.671860 46 H 6.405685 7.389110 7.279688 6.133614 4.911917 47 H 6.747354 7.898612 8.070648 7.123012 5.823593 48 H 7.807942 8.906282 8.912276 7.802881 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720221 2.393700 1.385019 32 H 5.137271 5.033451 5.599908 6.218225 6.294826 33 H 3.331189 4.159326 4.558573 4.299044 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940053 5.001686 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385501 9.232232 10.594554 11.206644 10.528681 38 H 10.114414 10.744327 12.131003 12.924277 12.415010 39 H 8.172408 8.265987 9.571937 10.681426 10.616889 40 H 5.888070 6.165051 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407360 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662861 6.124075 5.460022 46 H 3.367960 3.681515 4.792439 5.532290 5.331660 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901838 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317582 5.221537 0.000000 35 H 2.806974 7.024715 4.436370 3.509413 0.000000 36 H 7.768308 9.359239 8.087267 5.301961 5.188678 37 H 9.148133 9.514223 9.191476 5.773453 6.829424 38 H 11.056753 10.465513 10.980445 7.143301 8.951946 39 H 9.446261 8.324573 9.793604 5.017468 8.071791 40 H 7.105983 7.098507 7.729701 2.723035 5.608295 41 H 3.368773 4.893387 4.849417 3.167186 4.476708 42 H 3.388084 6.892949 5.063736 6.928185 6.006459 43 H 2.136554 7.015326 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465639 45 H 4.145731 4.700554 3.730985 2.411618 3.244075 46 H 4.338789 7.413632 6.377344 2.599425 3.061066 47 H 4.487574 8.574617 6.704549 3.878335 2.513375 48 H 3.170201 7.589855 5.745140 3.689988 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324671 4.958389 4.304135 0.000000 40 H 4.795802 4.300090 4.958077 2.473446 0.000000 41 H 8.243227 8.933411 10.244651 7.448321 5.499926 42 H 11.038926 12.289242 14.000289 11.671774 9.542824 43 H 9.615555 11.148971 13.137814 11.564773 9.231446 44 H 5.563127 6.821616 8.796151 8.043346 5.808974 45 H 4.830384 5.587912 7.306130 6.369210 4.284220 46 H 5.851982 6.835932 8.407983 6.369382 4.053437 47 H 5.453081 6.920829 8.816594 7.552858 5.192768 48 H 6.739348 8.086655 9.892515 8.071558 5.697264 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469729 7.181296 6.132355 1.771868 0.000000 46 H 3.478383 6.493977 6.183937 4.677958 4.361586 47 H 4.837101 6.901371 6.074939 4.793385 4.918254 48 H 3.442178 5.181586 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849044570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 945. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2726 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2375 1652. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 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 0.000000637 -0.000000419 0.000001521 2 9 -0.000001337 0.000000053 0.000001256 3 9 -0.000002726 0.000000741 -0.000000912 4 8 -0.000000484 0.000000156 -0.000000413 5 7 -0.000000457 0.000000129 -0.000000091 6 7 -0.000000313 0.000000206 -0.000000782 7 7 -0.000001046 0.000000267 -0.000000437 8 7 0.000000656 -0.000000146 0.000000159 9 7 0.000003642 -0.000000525 -0.000001995 10 6 -0.000000500 0.000000255 -0.000000849 11 6 -0.000000978 0.000000189 0.000000048 12 6 -0.000000243 0.000000046 0.000000399 13 6 -0.000000697 0.000000099 0.000000229 14 6 -0.000000442 0.000000029 0.000000735 15 6 -0.000000872 0.000000069 0.000000594 16 6 0.000000244 -0.000000177 0.000000798 17 6 0.000001337 -0.000000426 0.000001074 18 6 0.000001234 -0.000000374 0.000000433 19 6 0.000002706 -0.000000137 -0.000002067 20 6 0.000001781 -0.000000393 -0.000000146 21 6 0.000002450 -0.000000588 0.000000137 22 6 0.000003148 -0.000000693 -0.000000532 23 6 0.000002856 -0.000000552 -0.000000965 24 6 0.000001987 -0.000000300 -0.000000978 25 6 0.000001645 -0.000000265 -0.000000718 26 6 -0.000001402 0.000000341 0.000000219 27 6 -0.000001754 0.000000450 -0.000000352 28 6 -0.000002380 0.000000622 -0.000000371 29 6 -0.000002740 0.000000580 0.000000215 30 6 -0.000002397 0.000000431 0.000000768 31 6 -0.000001729 0.000000265 0.000000775 32 1 -0.000000561 0.000000354 -0.000001384 33 1 -0.000001057 0.000000147 0.000000628 34 1 0.000000000 0.000000087 -0.000000419 35 1 -0.000000650 -0.000000056 0.000001238 36 1 0.000001806 -0.000000632 0.000001372 37 1 0.000002579 -0.000000660 0.000000513 38 1 0.000003400 -0.000000688 -0.000000443 39 1 0.000001792 -0.000000110 -0.000001763 40 1 0.000001043 -0.000000095 -0.000000880 41 1 -0.000001498 0.000000455 -0.000000788 42 1 -0.000003251 0.000000715 0.000000159 43 1 -0.000002603 0.000000394 0.000001198 44 1 -0.000000302 -0.000000088 0.000000866 45 1 0.000000243 -0.000000100 0.000000185 46 1 -0.000000696 0.000000135 0.000000127 47 1 -0.000000702 0.000000011 0.000000988 48 1 -0.000001370 0.000000199 0.000000651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003642 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000614 RMS 0.000000051 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 170 DE= -7.09D-11 DEPred=-1.11D-12 R= 6.39D+01 Trust test= 6.39D+01 RLast= 9.06D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 0 Eigenvalues --- 0.00168 0.00220 0.00315 0.00575 0.00624 Eigenvalues --- 0.00702 0.00809 0.00972 0.01294 0.01513 Eigenvalues --- 0.01758 0.01858 0.01894 0.01953 0.01989 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02199 0.02204 0.02207 0.02217 0.02229 Eigenvalues --- 0.02242 0.02251 0.02270 0.02333 0.02446 Eigenvalues --- 0.02658 0.02992 0.03814 0.04383 0.04619 Eigenvalues --- 0.04995 0.05237 0.05279 0.05391 0.05594 Eigenvalues --- 0.05702 0.05846 0.06525 0.06871 0.07079 Eigenvalues --- 0.07799 0.08242 0.08681 0.09137 0.12327 Eigenvalues --- 0.12873 0.14776 0.15134 0.15406 0.15675 Eigenvalues --- 0.15856 0.15902 0.15975 0.15994 0.16010 Eigenvalues --- 0.16027 0.16062 0.16303 0.16426 0.17899 Eigenvalues --- 0.19205 0.19328 0.20413 0.20600 0.21475 Eigenvalues --- 0.21747 0.22213 0.22697 0.23076 0.23383 Eigenvalues --- 0.23590 0.24005 0.24785 0.24887 0.24993 Eigenvalues --- 0.25137 0.25339 0.26045 0.26612 0.27067 Eigenvalues --- 0.28401 0.28902 0.30122 0.30412 0.31193 Eigenvalues --- 0.32428 0.33552 0.33828 0.34431 0.34483 Eigenvalues --- 0.34566 0.34705 0.34830 0.34966 0.35330 Eigenvalues --- 0.35400 0.35462 0.35514 0.35522 0.35544 Eigenvalues --- 0.35975 0.36000 0.36132 0.36878 0.37093 Eigenvalues --- 0.38213 0.39291 0.40306 0.41812 0.42260 Eigenvalues --- 0.42949 0.43283 0.44050 0.45365 0.45686 Eigenvalues --- 0.45792 0.46656 0.47094 0.47268 0.48202 Eigenvalues --- 0.48934 0.49473 0.49640 0.50173 0.50472 Eigenvalues --- 0.51801 0.51855 0.53100 0.54539 0.57148 Eigenvalues --- 0.62193 0.62935 1.28103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.73353141D-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= 1.68212744D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 -0.00000 0.00000 0.00000 0.00000 2.63739 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 -0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 -0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 -0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A43 2.10245 0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 -0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.12065 A78 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 0.00000 0.00000 -0.00000 -0.00000 2.12053 A80 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A81 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A82 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 A83 2.15122 0.00000 0.00000 -0.00000 -0.00000 2.15122 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D3 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D4 -3.12078 0.00000 0.00000 0.00000 0.00000 -3.12077 D5 1.21597 0.00000 0.00000 -0.00000 -0.00000 1.21597 D6 -0.88239 -0.00000 0.00000 -0.00000 -0.00000 -0.88240 D7 -2.97685 -0.00000 0.00000 -0.00000 -0.00000 -2.97685 D8 0.01038 0.00000 0.00000 0.00000 0.00000 0.01038 D9 3.04117 0.00000 0.00000 0.00000 0.00000 3.04117 D10 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D11 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-3.14023 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.327362D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119140 6.732518 2 9 0 -1.803776 10.940491 2.996049 3 9 0 2.389831 9.349993 -0.061223 4 8 0 1.184742 8.320884 4.460775 5 7 0 1.092979 11.284486 4.951489 6 7 0 2.380357 11.051878 5.318095 7 7 0 2.220248 12.969415 4.100023 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539810 3.964044 12.103397 10 6 0 3.003847 12.093694 4.783392 11 6 0 1.024063 12.419382 4.223702 12 6 0 0.045827 10.324109 5.215890 13 6 0 0.056652 9.131728 4.223251 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270193 7.079251 3.493596 16 6 0 -1.411892 7.883539 5.839437 17 6 0 -2.157583 7.392683 8.099642 18 6 0 -0.862688 7.023909 7.818930 19 6 0 2.790179 4.486662 11.374262 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238643 6.219875 10.101289 22 6 0 0.645796 5.601359 10.966849 23 6 0 1.875801 5.122802 10.486940 24 6 0 2.198796 5.276638 9.130308 25 6 0 1.304630 5.896005 8.273029 26 6 0 0.169395 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988599 28 6 0 1.342942 9.736414 0.693252 29 6 0 0.407538 10.602374 0.147271 30 6 0 -0.664470 10.996172 0.941094 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070344 12.227340 4.902235 33 1 0 0.090703 12.798654 3.829351 34 1 0 1.032282 7.882799 5.316705 35 1 0 -2.099170 8.953713 4.149172 36 1 0 -2.714830 7.264422 9.016373 37 1 0 -1.179097 6.595649 10.492203 38 1 0 0.396909 5.487939 12.016531 39 1 0 3.148569 4.907449 8.758161 40 1 0 1.552446 6.009477 7.223280 41 1 0 1.997060 8.581107 2.381977 42 1 0 0.521072 10.960452 -0.869284 43 1 0 -1.421842 11.678349 0.572182 44 1 0 -0.907444 10.855147 5.170798 45 1 0 0.181778 9.945582 6.231837 46 1 0 -0.407541 6.442086 3.701688 47 1 0 -2.179265 6.492770 3.644796 48 1 0 -1.228693 7.381410 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235446 4.791635 0.000000 5 N 5.390529 3.511875 5.527329 3.005354 0.000000 6 N 6.195250 4.786572 5.642124 3.102067 1.358620 7 N 7.521480 4.639835 5.517694 4.776113 2.198799 8 N 2.566950 5.242649 7.467059 2.832992 4.553549 9 N 9.351854 12.655770 13.353235 9.107035 10.522626 10 C 7.371354 5.257159 5.601357 4.200871 2.081944 11 C 6.333111 3.419200 5.444911 4.108492 1.349967 12 C 3.972751 2.954430 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883450 1.409422 2.497733 14 C 2.847094 3.040427 5.862306 2.442615 3.834663 15 C 3.767845 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972287 4.316164 17 C 1.712777 6.225655 9.545143 5.027330 5.968513 18 C 2.547732 6.283744 8.836649 4.141415 5.495395 19 C 8.185856 11.530428 12.433125 8.066907 9.504889 20 C 3.980545 7.573196 9.575704 4.831141 6.284407 21 C 4.689027 8.672847 10.953683 6.185116 7.344654 22 C 6.064041 9.901535 11.777619 7.072149 8.287489 23 C 6.766773 10.173408 11.375285 6.857110 8.319878 24 C 6.303004 9.258992 10.055494 5.665710 7.401323 25 C 4.991266 7.934453 9.086663 4.519701 6.333495 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626859 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537796 29 C 7.772227 3.622122 2.354021 4.941210 4.900572 30 C 6.839015 2.350311 3.611551 4.792171 4.388054 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287187 6.308313 5.978224 4.876677 3.123476 33 H 6.261986 2.781405 5.684701 4.652531 2.134586 34 H 4.176942 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316082 6.167301 3.358816 4.033116 36 H 2.444855 7.112510 10.621201 6.089027 6.869032 37 H 4.402770 8.686782 11.475995 6.703901 7.605723 38 H 6.756449 10.767657 12.835862 8.107757 9.165113 39 H 7.133431 9.701817 9.904212 5.828867 7.706024 40 H 4.942601 7.310856 8.057559 3.620670 5.761759 41 H 6.559473 4.515544 2.591270 2.246993 3.837709 42 H 8.803281 4.510667 2.595920 5.984756 5.857770 43 H 7.264572 2.562311 4.511242 5.760903 5.065351 44 H 3.722409 2.353769 6.364869 3.362122 2.057698 45 H 3.608890 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762672 5.517310 2.577103 5.221341 47 H 3.561551 4.510442 6.540256 3.914635 5.947736 48 H 4.657981 3.647269 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880388 12.119899 7.633395 0.000000 10 C 1.326660 1.359378 6.163303 10.952669 0.000000 11 C 2.215242 1.322381 5.802421 11.828412 2.082996 12 C 2.447473 3.601515 3.330019 10.004804 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053286 5.715104 15 C 5.695356 6.873498 3.149658 10.342598 6.713839 16 C 4.969037 6.487229 1.306935 8.894885 6.191882 17 C 6.459072 8.140165 2.311142 7.761824 7.728996 18 C 5.744219 7.660536 1.378913 6.863047 7.061679 19 C 8.941319 11.189123 6.481599 1.169066 10.067381 20 C 6.237572 8.344117 2.458080 5.399325 7.546450 21 C 7.286039 9.360429 3.740119 4.834659 8.561280 22 C 8.038986 10.194138 4.881402 3.513952 9.270705 23 C 7.881971 10.123274 5.089519 2.593180 9.077239 24 C 6.922379 9.191466 4.239566 3.515748 8.125025 25 C 6.039193 8.263502 2.856004 4.837378 7.312746 26 C 3.643247 4.128039 4.446671 11.409489 4.248031 27 C 3.952119 4.385778 5.226629 11.642112 4.357476 28 C 4.918928 4.777872 6.574989 12.974510 5.004460 29 C 5.552611 4.951066 7.235638 14.029523 5.518919 30 C 5.332186 4.711064 6.699509 13.846436 5.424422 31 C 4.435201 4.291559 5.366328 12.599318 4.814529 32 H 2.100168 2.148739 6.885947 10.973616 1.081388 33 H 3.241929 2.153459 6.144771 12.585965 3.145405 34 H 3.443889 5.363324 2.010191 8.228215 4.680078 35 H 5.082798 5.897936 3.324712 10.952835 6.025155 36 H 7.347313 9.004023 3.354551 7.716394 8.599027 37 H 7.700590 9.645745 4.088898 5.638207 8.961922 38 H 8.930876 11.043919 5.844187 3.493941 10.136589 39 H 7.083658 9.357101 4.875632 3.497668 8.213517 40 H 5.453529 7.657770 2.495828 5.652340 6.713965 41 H 3.856477 4.717918 4.988227 10.872137 4.372491 42 H 6.461343 5.622913 8.310417 15.045031 6.277034 43 H 6.113336 5.232336 7.451141 14.734226 6.123196 44 H 3.296974 3.924174 3.825358 10.739009 4.120956 45 H 2.625370 4.224163 2.732720 9.029419 3.830986 46 H 5.624529 7.047693 2.957847 9.607861 6.689419 47 H 6.661497 7.842824 3.453824 10.519040 7.715660 48 H 5.895608 6.772261 4.157421 11.301399 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100245 4.665222 4.790984 3.907863 4.701209 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824866 8.918116 8.954650 8.915427 9.236506 20 C 7.604732 5.292658 5.291704 4.925257 5.461589 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596799 7.465779 7.634574 7.344875 7.855234 23 C 9.653687 7.627998 7.656016 7.542655 7.914028 24 C 8.744916 6.740541 6.597704 6.588670 6.859724 25 C 7.683112 5.526191 5.331796 5.225052 5.556326 26 C 3.245999 2.521869 1.519405 2.531644 3.014471 27 C 3.883232 3.605629 2.533142 3.606132 3.647279 28 C 4.445681 4.741535 3.805402 4.755037 4.661644 29 C 4.505431 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688179 4.728253 5.888662 34 H 4.666402 2.635005 1.925440 2.499081 3.044800 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970108 5.605941 5.843112 4.944191 5.711596 37 H 8.835376 6.575814 6.874484 6.320231 7.015887 38 H 10.448273 8.352276 8.609773 8.280079 8.829039 39 H 9.027956 7.177388 6.926030 7.062037 7.208179 40 H 7.096727 4.991549 4.581051 4.591884 4.798151 41 H 4.367039 3.856998 2.731054 3.843269 3.763803 42 H 5.321652 6.136785 5.430822 6.169834 6.107952 43 H 4.457038 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269872 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236565 6.587199 10.638896 7.431943 28 C 6.124173 8.520644 7.937114 11.989094 8.813136 29 C 6.565299 8.951098 8.559979 13.004777 9.582454 30 C 5.851572 8.152259 7.944985 12.773383 9.095205 31 C 4.507567 6.787436 6.584073 11.507731 7.753433 32 H 7.057044 8.507901 7.740646 10.170744 8.059785 33 H 5.518750 7.246702 7.083317 11.545651 8.085261 34 H 2.499447 4.261477 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049307 4.643883 2.672602 3.409497 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912351 7.000300 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693153 8.630865 13.643549 9.852468 44 H 3.087394 4.704214 4.657574 9.628758 5.810786 45 H 2.635486 3.934285 3.485104 7.940284 4.364393 46 H 2.767035 4.827866 4.182985 8.539174 5.062356 47 H 2.709160 4.544884 4.408954 9.405556 5.572299 48 H 3.437284 5.731460 5.399260 10.211811 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126252 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469290 8.228960 7.124394 28 C 10.167528 11.096464 10.839081 9.581545 8.497249 29 C 10.895242 11.921837 11.793653 10.595613 9.433060 30 C 10.339415 11.460217 11.492285 10.391081 9.145836 31 C 8.975847 10.115792 10.201886 9.148843 7.875295 32 H 9.038095 9.613048 9.299429 8.348146 7.687472 33 H 9.095384 10.151506 10.316432 9.440599 8.298582 34 H 5.222337 6.105610 5.921185 4.764073 3.572306 35 H 6.809047 8.077985 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187211 8.812775 7.516660 6.511046 42 H 11.975128 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800204 7.975529 8.298650 7.513069 6.253815 45 H 5.387978 6.442665 6.650926 5.853933 4.671867 46 H 6.405685 7.389108 7.279684 6.133610 4.911913 47 H 6.747353 7.898610 8.070644 7.123007 5.823589 48 H 7.807941 8.906280 8.912273 7.802878 6.527030 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137272 5.033451 5.599909 6.218227 6.294829 33 H 3.331187 4.159321 4.558567 4.299040 3.487299 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064698 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385500 9.232230 10.594552 11.206643 10.528681 38 H 10.114413 10.744324 12.131001 12.924275 12.415010 39 H 8.172409 8.265987 9.571936 10.681426 10.616890 40 H 5.888071 6.165051 7.521651 8.513250 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407360 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134610 5.198932 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367960 3.681516 4.792440 5.532290 5.331659 47 H 4.013161 4.697800 5.624837 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780016 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317579 5.221535 0.000000 35 H 2.806974 7.024716 4.436372 3.509413 0.000000 36 H 7.768309 9.359234 8.087270 5.301960 5.188678 37 H 9.148133 9.514216 9.191477 5.773450 6.829424 38 H 11.056753 10.465508 10.980448 7.143299 8.951946 39 H 9.446262 8.324580 9.793612 5.017469 8.071790 40 H 7.105984 7.098512 7.729708 2.723038 5.608294 41 H 3.368773 4.893385 4.849412 3.167185 4.476708 42 H 3.388084 6.892951 5.063731 6.928185 6.006461 43 H 2.136554 7.015331 3.761918 6.552818 4.547227 44 H 2.960302 5.170437 2.563786 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411618 3.244074 46 H 4.338788 7.413631 6.377343 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878336 2.513375 48 H 3.170200 7.589856 5.745139 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673304 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448320 5.499926 42 H 11.038927 12.289242 14.000288 11.671773 9.542824 43 H 9.615556 11.148972 13.137814 11.564774 9.231447 44 H 5.563128 6.821617 8.796154 8.043353 5.808981 45 H 4.830382 5.587911 7.306131 6.369219 4.284229 46 H 5.851983 6.835933 8.407982 6.369376 4.053432 47 H 5.453083 6.920831 8.816593 7.552851 5.192763 48 H 6.739349 8.086655 9.892513 8.071553 5.697261 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207603 4.699951 0.000000 45 H 4.469728 7.181295 6.132355 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074939 4.793386 4.918253 48 H 3.442180 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849916331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3445. Iteration 1 A*A^-1 deviation from orthogonality is 5.39D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 62. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2755 402. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000656 -0.000000331 0.000001428 2 9 -0.000001387 0.000000144 0.000001326 3 9 -0.000002704 0.000000776 -0.000000933 4 8 -0.000000484 0.000000200 -0.000000426 5 7 -0.000000424 0.000000137 -0.000000046 6 7 -0.000000244 0.000000131 -0.000000648 7 7 -0.000000950 0.000000346 -0.000000436 8 7 0.000000418 -0.000000129 0.000000261 9 7 0.000003551 -0.000000475 -0.000002050 10 6 -0.000000712 0.000000286 -0.000000935 11 6 -0.000000865 0.000000149 0.000000171 12 6 -0.000000269 -0.000000061 0.000000279 13 6 -0.000000605 0.000000163 0.000000096 14 6 -0.000000581 -0.000000042 0.000000829 15 6 -0.000000801 0.000000114 0.000000638 16 6 0.000000325 -0.000000214 0.000000777 17 6 0.000001373 -0.000000538 0.000001111 18 6 0.000001414 -0.000000364 0.000000367 19 6 0.000003320 -0.000000552 -0.000001509 20 6 0.000001749 -0.000000379 -0.000000060 21 6 0.000002430 -0.000000544 -0.000000036 22 6 0.000002836 -0.000000545 -0.000000488 23 6 0.000002650 -0.000000386 -0.000001181 24 6 0.000002004 -0.000000234 -0.000001323 25 6 0.000001544 -0.000000239 -0.000000767 26 6 -0.000001287 0.000000205 0.000000117 27 6 -0.000001821 0.000000474 -0.000000271 28 6 -0.000002390 0.000000511 -0.000000246 29 6 -0.000002707 0.000000616 0.000000093 30 6 -0.000002451 0.000000430 0.000000821 31 6 -0.000001653 0.000000208 0.000000794 32 1 -0.000000542 0.000000349 -0.000001422 33 1 -0.000001172 0.000000173 0.000000541 34 1 -0.000000019 0.000000057 -0.000000417 35 1 -0.000000664 -0.000000055 0.000001217 36 1 0.000001794 -0.000000630 0.000001377 37 1 0.000002565 -0.000000663 0.000000523 38 1 0.000003397 -0.000000720 -0.000000324 39 1 0.000001906 -0.000000150 -0.000001762 40 1 0.000001039 -0.000000098 -0.000000847 41 1 -0.000001514 0.000000506 -0.000000835 42 1 -0.000003247 0.000000715 0.000000153 43 1 -0.000002629 0.000000420 0.000001181 44 1 -0.000000315 -0.000000043 0.000000853 45 1 0.000000279 -0.000000071 0.000000257 46 1 -0.000000707 0.000000147 0.000000126 47 1 -0.000000732 -0.000000002 0.000000996 48 1 -0.000001374 0.000000209 0.000000631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003551 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000030 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 171 DE= 5.09D-11 DEPred=-1.33D-12 R=-3.84D+01 Trust test=-3.84D+01 RLast= 1.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 1 Eigenvalues --- 0.00168 0.00220 0.00313 0.00576 0.00626 Eigenvalues --- 0.00702 0.00808 0.00977 0.01300 0.01512 Eigenvalues --- 0.01758 0.01857 0.01892 0.01954 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02199 0.02205 0.02207 0.02217 0.02229 Eigenvalues --- 0.02242 0.02251 0.02270 0.02336 0.02445 Eigenvalues --- 0.02661 0.02991 0.03811 0.04378 0.04617 Eigenvalues --- 0.04995 0.05238 0.05280 0.05394 0.05595 Eigenvalues --- 0.05702 0.05847 0.06526 0.06869 0.07073 Eigenvalues --- 0.07807 0.08235 0.08679 0.09134 0.12327 Eigenvalues --- 0.12865 0.14778 0.15135 0.15406 0.15675 Eigenvalues --- 0.15857 0.15903 0.15975 0.15994 0.16010 Eigenvalues --- 0.16027 0.16062 0.16301 0.16426 0.17887 Eigenvalues --- 0.19183 0.19345 0.20431 0.20604 0.21474 Eigenvalues --- 0.21750 0.22213 0.22712 0.23074 0.23392 Eigenvalues --- 0.23593 0.23994 0.24741 0.24877 0.24987 Eigenvalues --- 0.25140 0.25333 0.26051 0.26614 0.27040 Eigenvalues --- 0.28383 0.28835 0.30116 0.30404 0.31186 Eigenvalues --- 0.32434 0.33552 0.33842 0.34431 0.34484 Eigenvalues --- 0.34567 0.34698 0.34821 0.34965 0.35329 Eigenvalues --- 0.35400 0.35464 0.35514 0.35522 0.35543 Eigenvalues --- 0.35971 0.35996 0.36131 0.36884 0.37087 Eigenvalues --- 0.38205 0.39285 0.40321 0.41709 0.42260 Eigenvalues --- 0.42897 0.43254 0.44054 0.45365 0.45703 Eigenvalues --- 0.45808 0.46656 0.47091 0.47255 0.48208 Eigenvalues --- 0.48939 0.49494 0.49637 0.50208 0.50479 Eigenvalues --- 0.51798 0.51859 0.53104 0.54534 0.57130 Eigenvalues --- 0.62193 0.62958 1.28100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-8.54003396D-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= 1.68339905D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000477 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63739 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 -0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.060021D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119137 6.732516 2 9 0 -1.803772 10.940496 2.996054 3 9 0 2.389826 9.349991 -0.061228 4 8 0 1.184742 8.320881 4.460772 5 7 0 1.092983 11.284483 4.951490 6 7 0 2.380361 11.051873 5.318093 7 7 0 2.220249 12.969415 4.100027 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539811 3.964055 12.103403 10 6 0 3.003850 12.093691 4.783391 11 6 0 1.024065 12.419381 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303654 4.407636 15 6 0 -1.270196 7.079252 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157585 7.392679 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790180 4.486670 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238647 6.219871 10.101287 22 6 0 0.645794 5.601358 10.966849 23 6 0 1.875802 5.122807 10.486942 24 6 0 2.198798 5.276645 9.130310 25 6 0 1.304632 5.896009 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988596 28 6 0 1.342938 9.736413 0.693249 29 6 0 0.407535 10.602376 0.147271 30 6 0 -0.664470 10.996175 0.941097 31 6 0 -0.760944 10.509902 2.234352 32 1 0 4.070348 12.227336 4.902231 33 1 0 0.090704 12.798654 3.829359 34 1 0 1.032281 7.882793 5.316701 35 1 0 -2.099169 8.953715 4.149172 36 1 0 -2.714833 7.264417 9.016370 37 1 0 -1.179102 6.595642 10.492199 38 1 0 0.396905 5.487936 12.016530 39 1 0 3.148575 4.907460 8.758166 40 1 0 1.552450 6.009483 7.223282 41 1 0 1.997058 8.581104 2.381972 42 1 0 0.521069 10.960455 -0.869284 43 1 0 -1.421842 11.678355 0.572187 44 1 0 -0.907440 10.855145 5.170801 45 1 0 0.181783 9.945577 6.231837 46 1 0 -0.407543 6.442085 3.701685 47 1 0 -2.179268 6.492771 3.644794 48 1 0 -1.228695 7.381412 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390531 3.511872 5.527332 3.005355 0.000000 6 N 6.195254 4.786569 5.642125 3.102068 1.358620 7 N 7.521481 4.639829 5.517700 4.776116 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655766 13.353240 9.107036 10.522618 10 C 7.371357 5.257153 5.601360 4.200873 2.081944 11 C 6.333111 3.419195 5.444917 4.108494 1.349967 12 C 3.972753 2.954428 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767843 3.929562 5.584691 2.916127 5.039250 16 C 1.743192 4.193255 7.170871 2.972288 4.316165 17 C 1.712778 6.225654 9.545144 5.027332 5.968515 18 C 2.547732 6.283743 8.836650 4.141416 5.495395 19 C 8.185857 11.530425 12.433129 8.066908 9.504882 20 C 3.980545 7.573194 9.575706 4.831142 6.284405 21 C 4.689027 8.672845 10.953685 6.185118 7.344653 22 C 6.064040 9.901532 11.777622 7.072150 8.287486 23 C 6.766773 10.173404 11.375288 6.857110 8.319872 24 C 6.303004 9.258988 10.055496 5.665710 7.401316 25 C 4.991267 7.934450 9.086666 4.519700 6.333488 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626859 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027777 4.537798 29 C 7.772226 3.622122 2.354021 4.941210 4.900574 30 C 6.839014 2.350311 3.611551 4.792171 4.388054 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287191 6.308308 5.978226 4.876679 3.123476 33 H 6.261985 2.781400 5.684707 4.652532 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421776 35 H 2.827727 2.316083 6.167299 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089029 6.869034 37 H 4.402769 8.686781 11.475997 6.703904 7.605725 38 H 6.756448 10.767654 12.835865 8.107759 9.165111 39 H 7.133432 9.701813 9.904215 5.828865 7.706014 40 H 4.942602 7.310853 8.057561 3.620668 5.761751 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803279 4.510668 2.595920 5.984756 5.857772 43 H 7.264571 2.562312 4.511242 5.760903 5.065350 44 H 3.722410 2.353767 6.364871 3.362122 2.057698 45 H 3.608894 3.924612 6.695733 2.604274 2.064520 46 H 4.261738 4.762674 5.517309 2.577102 5.221341 47 H 3.561548 4.510445 6.540254 3.914635 5.947737 48 H 4.657979 3.647272 4.821306 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880382 12.119892 7.633397 0.000000 10 C 1.326660 1.359378 6.163304 10.952663 0.000000 11 C 2.215242 1.322381 5.802419 11.828404 2.082995 12 C 2.447473 3.601515 3.330016 10.004797 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695357 6.873499 3.149659 10.342603 6.713840 16 C 4.969039 6.487230 1.306935 8.894886 6.191883 17 C 6.459076 8.140167 2.311142 7.761824 7.728999 18 C 5.744221 7.660536 1.378913 6.863048 7.061680 19 C 8.941313 11.189117 6.481600 1.169066 10.067376 20 C 6.237571 8.344116 2.458080 5.399326 7.546450 21 C 7.286041 9.360429 3.740119 4.834659 8.561282 22 C 8.038986 10.194136 4.881402 3.513952 9.270705 23 C 7.881967 10.123269 5.089519 2.593180 9.077235 24 C 6.922372 9.191458 4.239566 3.515749 8.125019 25 C 6.039188 8.263497 2.856004 4.837379 7.312742 26 C 3.643246 4.128040 4.446671 11.409489 4.248031 27 C 3.952120 4.385783 5.226629 11.642115 4.357478 28 C 4.918928 4.777877 6.574989 12.974513 5.004462 29 C 5.552610 4.951069 7.235638 14.029524 5.518920 30 C 5.332185 4.711063 6.699509 13.846436 5.424420 31 C 4.435199 4.291557 5.366327 12.599317 4.814526 32 H 2.100168 2.148738 6.885949 10.973612 1.081388 33 H 3.241929 2.153459 6.144768 12.585957 3.145405 34 H 3.443892 5.363327 2.010191 8.228216 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347318 9.004025 3.354551 7.716394 8.599031 37 H 7.700595 9.645747 4.088898 5.638207 8.961927 38 H 8.930877 11.043918 5.844187 3.493941 10.136590 39 H 7.083648 9.357091 4.875633 3.497670 8.213507 40 H 5.453521 7.657763 2.495829 5.652341 6.713957 41 H 3.856479 4.717923 4.988228 10.872141 4.372495 42 H 6.461343 5.622916 8.310417 15.045034 6.277034 43 H 6.113334 5.232334 7.451140 14.734225 6.123193 44 H 3.296974 3.924174 3.825354 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047694 2.957848 9.607868 6.689420 47 H 6.661498 7.842824 3.453825 10.519046 7.715660 48 H 5.895608 6.772262 4.157422 11.301405 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563971 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790985 3.907863 4.701208 18 C 6.752525 4.300294 4.268138 3.664742 4.344841 19 C 10.824858 8.918110 8.954650 8.915428 9.236510 20 C 7.604729 5.292655 5.291704 4.925258 5.461590 21 C 8.635641 6.386921 6.566386 6.147953 6.742717 22 C 9.596795 7.465776 7.634574 7.344875 7.855236 23 C 9.653680 7.627993 7.656015 7.542656 7.914031 24 C 8.744908 6.740534 6.597702 6.588671 6.859729 25 C 7.683106 5.526185 5.331795 5.225053 5.556331 26 C 3.246002 2.521869 1.519405 2.531644 3.014471 27 C 3.883237 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741536 3.805401 4.755037 4.661642 29 C 4.505435 5.089123 4.347359 5.119208 5.140531 30 C 3.956286 4.385211 3.843009 4.429214 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970108 5.605943 5.843114 4.944191 5.711595 37 H 8.835376 6.575814 6.874485 6.320231 7.015886 38 H 10.448270 8.352274 8.609773 8.280079 8.829041 39 H 9.027946 7.177379 6.926028 7.062039 7.208185 40 H 7.096720 4.991542 4.581049 4.591885 4.798157 41 H 4.367044 3.856999 2.731054 3.843269 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107951 43 H 4.457037 5.054903 4.690578 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191473 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735016 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424115 2.806148 24 C 5.537403 4.951561 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638898 7.431944 28 C 6.124172 8.520644 7.937115 11.989096 8.813137 29 C 6.565298 8.951098 8.559979 13.004779 9.582454 30 C 5.851571 8.152258 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507729 7.753432 32 H 7.057046 8.507906 7.740649 10.170741 8.059786 33 H 5.518748 7.246701 7.083314 11.545643 8.085256 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695620 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705002 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409497 39 H 6.178502 5.896210 4.631603 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912355 7.000303 42 H 7.629593 10.017275 9.638269 14.034360 10.657042 43 H 6.491891 8.693152 8.630864 13.643547 9.852467 44 H 3.087393 4.704213 4.657571 9.628750 5.810781 45 H 2.635486 3.934287 3.485103 7.940276 4.364389 46 H 2.767035 4.827865 4.182985 8.539180 5.062358 47 H 2.709160 4.544882 4.408954 9.405562 5.572301 48 H 3.437284 5.731459 5.399260 10.211816 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729250 27 C 8.786544 9.710290 9.469292 8.228961 7.124394 28 C 10.167529 11.096465 10.839083 9.581546 8.497250 29 C 10.895243 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391080 9.145835 31 C 8.975846 10.115790 10.201885 9.148841 7.875293 32 H 9.038099 9.613050 9.299427 8.348140 7.687468 33 H 9.095380 10.151500 10.316424 9.440591 8.298575 34 H 5.222339 6.105611 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084834 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376253 9.187214 8.812777 7.516662 6.511048 42 H 11.975129 12.993441 12.840455 11.623784 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800200 7.975523 8.298643 7.513061 6.253808 45 H 5.387976 6.442661 6.650919 5.853924 4.671859 46 H 6.405686 7.389110 7.279689 6.133616 4.911918 47 H 6.747354 7.898612 8.070649 7.123013 5.823594 48 H 7.807942 8.906282 8.912277 7.802883 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137271 5.033452 5.599909 6.218226 6.294826 33 H 3.331190 4.159327 4.558573 4.299045 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385501 9.232232 10.594553 11.206644 10.528680 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172408 8.265988 9.571938 10.681426 10.616889 40 H 5.888070 6.165052 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662861 6.124075 5.460022 46 H 3.367960 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697799 5.624835 5.984402 5.466739 48 H 2.673780 3.133151 3.901838 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317582 5.221536 0.000000 35 H 2.806973 7.024716 4.436370 3.509413 0.000000 36 H 7.768308 9.359240 8.087268 5.301962 5.188678 37 H 9.148132 9.514223 9.191475 5.773453 6.829423 38 H 11.056752 10.465512 10.980443 7.143301 8.951946 39 H 9.446260 8.324570 9.793603 5.017468 8.071791 40 H 7.105983 7.098506 7.729700 2.723035 5.608295 41 H 3.368773 4.893388 4.849417 3.167186 4.476707 42 H 3.388084 6.892950 5.063737 6.928185 6.006459 43 H 2.136554 7.015327 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730984 2.411618 3.244076 46 H 4.338788 7.413632 6.377344 2.599426 3.061066 47 H 4.487574 8.574618 6.704550 3.878335 2.513375 48 H 3.170201 7.589856 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244652 7.448321 5.499927 42 H 11.038926 12.289242 14.000289 11.671774 9.542824 43 H 9.615555 11.148970 13.137813 11.564773 9.231446 44 H 5.563127 6.821616 8.796149 8.043344 5.808974 45 H 4.830385 5.587912 7.306129 6.369208 4.284219 46 H 5.851982 6.835932 8.407984 6.369384 4.053439 47 H 5.453081 6.920829 8.816594 7.552859 5.192770 48 H 6.739347 8.086654 9.892515 8.071559 5.697266 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469729 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493977 6.183937 4.677958 4.361586 47 H 4.837101 6.901370 6.074939 4.793385 4.918254 48 H 3.442178 5.181586 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849734447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000001 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2262 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3269. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2375 1652. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000599 -0.000000411 0.000001533 2 9 -0.000001300 0.000000042 0.000001211 3 9 -0.000002721 0.000000741 -0.000000929 4 8 -0.000000466 0.000000157 -0.000000433 5 7 -0.000000460 0.000000134 -0.000000100 6 7 -0.000000214 0.000000214 -0.000000769 7 7 -0.000001131 0.000000219 -0.000000420 8 7 0.000000690 -0.000000182 0.000000234 9 7 0.000003597 -0.000000493 -0.000002043 10 6 -0.000000516 0.000000228 -0.000000836 11 6 -0.000000925 0.000000306 -0.000000021 12 6 -0.000000316 0.000000032 0.000000434 13 6 -0.000000717 0.000000071 0.000000249 14 6 -0.000000439 0.000000039 0.000000730 15 6 -0.000000877 0.000000070 0.000000592 16 6 0.000000240 -0.000000176 0.000000772 17 6 0.000001398 -0.000000456 0.000001110 18 6 0.000001222 -0.000000379 0.000000456 19 6 0.000003040 -0.000000373 -0.000001737 20 6 0.000001710 -0.000000372 -0.000000115 21 6 0.000002406 -0.000000534 0.000000007 22 6 0.000002904 -0.000000591 -0.000000466 23 6 0.000002774 -0.000000491 -0.000001062 24 6 0.000002065 -0.000000291 -0.000001187 25 6 0.000001524 -0.000000197 -0.000000759 26 6 -0.000001328 0.000000328 0.000000139 27 6 -0.000001783 0.000000479 -0.000000364 28 6 -0.000002353 0.000000570 -0.000000275 29 6 -0.000002716 0.000000591 0.000000158 30 6 -0.000002453 0.000000460 0.000000792 31 6 -0.000001807 0.000000284 0.000000871 32 1 -0.000000564 0.000000353 -0.000001384 33 1 -0.000001046 0.000000134 0.000000641 34 1 -0.000000010 0.000000084 -0.000000404 35 1 -0.000000652 -0.000000045 0.000001233 36 1 0.000001824 -0.000000620 0.000001315 37 1 0.000002629 -0.000000684 0.000000514 38 1 0.000003413 -0.000000709 -0.000000378 39 1 0.000001854 -0.000000139 -0.000001765 40 1 0.000001060 -0.000000100 -0.000000884 41 1 -0.000001499 0.000000457 -0.000000801 42 1 -0.000003250 0.000000718 0.000000146 43 1 -0.000002597 0.000000394 0.000001185 44 1 -0.000000308 -0.000000086 0.000000857 45 1 0.000000255 -0.000000116 0.000000191 46 1 -0.000000684 0.000000124 0.000000128 47 1 -0.000000704 0.000000014 0.000000988 48 1 -0.000001370 0.000000200 0.000000649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003597 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000025 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 172 Trust test= 0.00D+00 RLast= 1.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 -1 Eigenvalues --- 0.00168 0.00220 0.00315 0.00577 0.00625 Eigenvalues --- 0.00701 0.00808 0.00978 0.01292 0.01512 Eigenvalues --- 0.01758 0.01858 0.01892 0.01952 0.01989 Eigenvalues --- 0.02051 0.02120 0.02130 0.02164 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02217 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02334 0.02443 Eigenvalues --- 0.02657 0.02989 0.03817 0.04380 0.04617 Eigenvalues --- 0.04992 0.05232 0.05283 0.05397 0.05594 Eigenvalues --- 0.05694 0.05846 0.06538 0.06867 0.07088 Eigenvalues --- 0.07811 0.08241 0.08684 0.09137 0.12325 Eigenvalues --- 0.12869 0.14778 0.15138 0.15404 0.15677 Eigenvalues --- 0.15855 0.15903 0.15974 0.15994 0.16010 Eigenvalues --- 0.16028 0.16063 0.16301 0.16428 0.17896 Eigenvalues --- 0.19202 0.19345 0.20422 0.20599 0.21458 Eigenvalues --- 0.21757 0.22208 0.22708 0.23074 0.23403 Eigenvalues --- 0.23591 0.24001 0.24752 0.24887 0.24991 Eigenvalues --- 0.25142 0.25332 0.26076 0.26594 0.27059 Eigenvalues --- 0.28404 0.28882 0.30092 0.30407 0.31193 Eigenvalues --- 0.32429 0.33550 0.33846 0.34428 0.34485 Eigenvalues --- 0.34555 0.34692 0.34811 0.34979 0.35330 Eigenvalues --- 0.35399 0.35466 0.35514 0.35523 0.35545 Eigenvalues --- 0.35970 0.35983 0.36122 0.36875 0.37084 Eigenvalues --- 0.38216 0.39272 0.40372 0.41729 0.42258 Eigenvalues --- 0.42840 0.43226 0.44052 0.45360 0.45697 Eigenvalues --- 0.45860 0.46656 0.47091 0.47254 0.48215 Eigenvalues --- 0.48923 0.49491 0.49630 0.50164 0.50456 Eigenvalues --- 0.51768 0.51868 0.53143 0.54510 0.57147 Eigenvalues --- 0.62178 0.62952 1.28093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-6.65410403D-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= 1.68210536D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000420 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.12288 D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.663256D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119139 6.732518 2 9 0 -1.803776 10.940491 2.996050 3 9 0 2.389831 9.349993 -0.061224 4 8 0 1.184742 8.320884 4.460774 5 7 0 1.092980 11.284485 4.951488 6 7 0 2.380358 11.051877 5.318093 7 7 0 2.220247 12.969416 4.100023 8 7 0 -0.463666 7.306940 6.529714 9 7 0 3.539809 3.964044 12.103398 10 6 0 3.003847 12.093694 4.783390 11 6 0 1.024063 12.419382 4.223703 12 6 0 0.045828 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223251 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270194 7.079251 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392682 8.099642 18 6 0 -0.862688 7.023908 7.818930 19 6 0 2.790178 4.486663 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645796 5.601359 10.966850 23 6 0 1.875801 5.122803 10.486940 24 6 0 2.198796 5.276639 9.130308 25 6 0 1.304630 5.896005 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988599 28 6 0 1.342942 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070344 12.227340 4.902233 33 1 0 0.090702 12.798655 3.829353 34 1 0 1.032283 7.882798 5.316705 35 1 0 -2.099169 8.953713 4.149172 36 1 0 -2.714830 7.264421 9.016372 37 1 0 -1.179097 6.595650 10.492202 38 1 0 0.396909 5.487939 12.016531 39 1 0 3.148569 4.907449 8.758162 40 1 0 1.552446 6.009477 7.223281 41 1 0 1.997060 8.581107 2.381976 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421842 11.678350 0.572183 44 1 0 -0.907443 10.855146 5.170799 45 1 0 0.181779 9.945581 6.231837 46 1 0 -0.407541 6.442085 3.701687 47 1 0 -2.179265 6.492770 3.644796 48 1 0 -1.228693 7.381410 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390530 3.511874 5.527329 3.005355 0.000000 6 N 6.195251 4.786571 5.642123 3.102067 1.358620 7 N 7.521480 4.639833 5.517695 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353236 9.107035 10.522625 10 C 7.371355 5.257157 5.601357 4.200872 2.081944 11 C 6.333110 3.419198 5.444912 4.108493 1.349967 12 C 3.972752 2.954429 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767845 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193254 7.170871 2.972288 4.316165 17 C 1.712778 6.225654 9.545143 5.027331 5.968514 18 C 2.547732 6.283743 8.836649 4.141416 5.495395 19 C 8.185856 11.530427 12.433126 8.066908 9.504889 20 C 3.980545 7.573195 9.575705 4.831142 6.284407 21 C 4.689027 8.672846 10.953683 6.185117 7.344654 22 C 6.064040 9.901533 11.777619 7.072149 8.287488 23 C 6.766773 10.173407 11.375286 6.857110 8.319878 24 C 6.303004 9.258991 10.055495 5.665711 7.401323 25 C 4.991266 7.934452 9.086664 4.519701 6.333494 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772226 3.622122 2.354022 4.941210 4.900572 30 C 6.839014 2.350311 3.611551 4.792171 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287189 6.308312 5.978223 4.876678 3.123476 33 H 6.261985 2.781404 5.684703 4.652532 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316081 6.167300 3.358816 4.033116 36 H 2.444855 7.112509 10.621201 6.089027 6.869033 37 H 4.402770 8.686781 11.475995 6.703902 7.605723 38 H 6.756449 10.767656 12.835863 8.107757 9.165113 39 H 7.133431 9.701817 9.904214 5.828867 7.706024 40 H 4.942601 7.310855 8.057560 3.620670 5.761759 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803280 4.510668 2.595920 5.984756 5.857770 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722409 2.353769 6.364870 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762672 5.517310 2.577103 5.221341 47 H 3.561550 4.510442 6.540255 3.914635 5.947736 48 H 4.657980 3.647269 4.821307 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880388 12.119900 7.633395 0.000000 10 C 1.326660 1.359378 6.163304 10.952670 0.000000 11 C 2.215242 1.322381 5.802421 11.828411 2.082996 12 C 2.447473 3.601515 3.330018 10.004803 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342599 6.713839 16 C 4.969038 6.487229 1.306935 8.894885 6.191882 17 C 6.459074 8.140166 2.311142 7.761824 7.728997 18 C 5.744220 7.660536 1.378913 6.863047 7.061680 19 C 8.941319 11.189124 6.481599 1.169066 10.067382 20 C 6.237572 8.344117 2.458080 5.399326 7.546451 21 C 7.286040 9.360429 3.740119 4.834659 8.561281 22 C 8.038987 10.194138 4.881402 3.513952 9.270706 23 C 7.881972 10.123274 5.089519 2.593180 9.077240 24 C 6.922379 9.191466 4.239566 3.515748 8.125026 25 C 6.039194 8.263503 2.856004 4.837378 7.312747 26 C 3.643246 4.128039 4.446671 11.409489 4.248030 27 C 3.952118 4.385779 5.226629 11.642113 4.357476 28 C 4.918926 4.777872 6.574989 12.974511 5.004459 29 C 5.552609 4.951065 7.235638 14.029523 5.518918 30 C 5.332185 4.711063 6.699509 13.846437 5.424421 31 C 4.435200 4.291558 5.366328 12.599318 4.814528 32 H 2.100168 2.148739 6.885948 10.973618 1.081388 33 H 3.241929 2.153459 6.144770 12.585964 3.145405 34 H 3.443889 5.363325 2.010191 8.228216 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347315 9.004023 3.354551 7.716394 8.599028 37 H 7.700591 9.645745 4.088898 5.638207 8.961922 38 H 8.930877 11.043919 5.844187 3.493942 10.136590 39 H 7.083659 9.357101 4.875632 3.497669 8.213517 40 H 5.453530 7.657770 2.495828 5.652340 6.713965 41 H 3.856476 4.717919 4.988227 10.872138 4.372491 42 H 6.461341 5.622912 8.310417 15.045032 6.277032 43 H 6.113334 5.232334 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825357 10.739007 4.120956 45 H 2.625370 4.224163 2.732720 9.029417 3.830986 46 H 5.624530 7.047694 2.957848 9.607862 6.689419 47 H 6.661498 7.842824 3.453825 10.519041 7.715660 48 H 5.895607 6.772261 4.157421 11.301400 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100245 4.665222 4.790984 3.907863 4.701209 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824865 8.918115 8.954651 8.915427 9.236507 20 C 7.604732 5.292658 5.291704 4.925257 5.461589 21 C 8.635642 6.386921 6.566385 6.147953 6.742717 22 C 9.596798 7.465778 7.634574 7.344875 7.855234 23 C 9.653687 7.627997 7.656016 7.542655 7.914028 24 C 8.744916 6.740540 6.597704 6.588671 6.859725 25 C 7.683112 5.526190 5.331796 5.225052 5.556327 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661644 29 C 4.505431 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970108 5.605942 5.843113 4.944191 5.711596 37 H 8.835375 6.575813 6.874484 6.320231 7.015887 38 H 10.448272 8.352275 8.609773 8.280079 8.829040 39 H 9.027956 7.177387 6.926030 7.062038 7.208180 40 H 7.096728 4.991549 4.581051 4.591884 4.798152 41 H 4.367040 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136786 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168474 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343489 6.781645 27 C 4.873577 7.236565 6.587199 10.638897 7.431944 28 C 6.124172 8.520644 7.937114 11.989095 8.813136 29 C 6.565299 8.951098 8.559979 13.004778 9.582454 30 C 5.851572 8.152259 7.944985 12.773383 9.095205 31 C 4.507566 6.787435 6.584072 11.507730 7.753433 32 H 7.057045 8.507903 7.740648 10.170746 8.059786 33 H 5.518749 7.246701 7.083316 11.545650 8.085260 34 H 2.499448 4.261478 3.254187 7.163655 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833329 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672602 3.409496 39 H 6.178501 5.896209 4.631602 2.673853 3.409481 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912353 7.000301 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693152 8.630864 13.643548 9.852467 44 H 3.087394 4.704213 4.657572 9.628756 5.810784 45 H 2.635486 3.934286 3.485104 7.940282 4.364392 46 H 2.767035 4.827866 4.182985 8.539175 5.062356 47 H 2.709160 4.544884 4.408954 9.405557 5.572300 48 H 3.437284 5.731460 5.399260 10.211812 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469291 8.228961 7.124394 28 C 10.167528 11.096464 10.839082 9.581545 8.497249 29 C 10.895242 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492285 10.391081 9.145836 31 C 8.975846 10.115791 10.201886 9.148842 7.875294 32 H 9.038097 9.613050 9.299431 8.348147 7.687473 33 H 9.095382 10.151504 10.316431 9.440599 8.298581 34 H 5.222337 6.105610 5.921185 4.764073 3.572307 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187212 8.812776 7.516661 6.511047 42 H 11.975128 12.993440 12.840455 11.623783 10.480672 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800202 7.975527 8.298648 7.513067 6.253813 45 H 5.387977 6.442664 6.650925 5.853931 4.671865 46 H 6.405685 7.389109 7.279685 6.133611 4.911914 47 H 6.747354 7.898611 8.070645 7.123008 5.823590 48 H 7.807942 8.906281 8.912274 7.802879 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137271 5.033450 5.599907 6.218225 6.294827 33 H 3.331188 4.159323 4.558569 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940054 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385499 9.232230 10.594552 11.206643 10.528680 38 H 10.114413 10.744325 12.131001 12.924275 12.415009 39 H 8.172409 8.265988 9.571937 10.681426 10.616890 40 H 5.888071 6.165052 7.521651 8.513251 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367960 3.681516 4.792440 5.532290 5.331659 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317579 5.221536 0.000000 35 H 2.806974 7.024716 4.436371 3.509413 0.000000 36 H 7.768308 9.359236 8.087268 5.301960 5.188678 37 H 9.148132 9.514217 9.191475 5.773450 6.829424 38 H 11.056752 10.465510 10.980446 7.143299 8.951946 39 H 9.446262 8.324581 9.793612 5.017470 8.071790 40 H 7.105984 7.098514 7.729707 2.723038 5.608294 41 H 3.368773 4.893385 4.849414 3.167185 4.476708 42 H 3.388084 6.892949 5.063733 6.928185 6.006461 43 H 2.136554 7.015329 3.761918 6.552818 4.547226 44 H 2.960302 5.170437 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338788 7.413632 6.377344 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170200 7.589855 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933408 10.244649 7.448321 5.499927 42 H 11.038927 12.289241 14.000288 11.671774 9.542825 43 H 9.615556 11.148971 13.137814 11.564775 9.231447 44 H 5.563127 6.821615 8.796152 8.043352 5.808980 45 H 4.830383 5.587910 7.306130 6.369218 4.284228 46 H 5.851982 6.835933 8.407983 6.369378 4.053433 47 H 5.453082 6.920831 8.816593 7.552852 5.192764 48 H 6.739348 8.086655 9.892514 8.071554 5.697262 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493977 6.183937 4.677959 4.361587 47 H 4.837102 6.901371 6.074939 4.793385 4.918254 48 H 3.442179 5.181587 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850196022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2870 2407. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 3.65D-15 for 1275 225. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000729 -0.000000392 0.000001543 2 9 -0.000001389 0.000000146 0.000001325 3 9 -0.000002737 0.000000789 -0.000000911 4 8 -0.000000451 0.000000205 -0.000000471 5 7 -0.000000541 0.000000140 -0.000000058 6 7 -0.000000117 0.000000107 -0.000000609 7 7 -0.000001037 0.000000290 -0.000000413 8 7 0.000000680 -0.000000248 0.000000345 9 7 0.000003575 -0.000000494 -0.000002024 10 6 -0.000000732 0.000000306 -0.000000955 11 6 -0.000000750 0.000000255 0.000000116 12 6 -0.000000293 -0.000000091 0.000000245 13 6 -0.000000576 0.000000157 0.000000120 14 6 -0.000000514 -0.000000046 0.000000720 15 6 -0.000000808 0.000000119 0.000000635 16 6 0.000000062 -0.000000090 0.000000683 17 6 0.000001419 -0.000000531 0.000001028 18 6 0.000001159 -0.000000331 0.000000534 19 6 0.000003206 -0.000000471 -0.000001633 20 6 0.000001680 -0.000000352 -0.000000004 21 6 0.000002490 -0.000000575 -0.000000020 22 6 0.000002852 -0.000000537 -0.000000544 23 6 0.000002648 -0.000000403 -0.000001088 24 6 0.000002049 -0.000000275 -0.000001242 25 6 0.000001563 -0.000000247 -0.000000776 26 6 -0.000001292 0.000000211 0.000000118 27 6 -0.000001780 0.000000468 -0.000000320 28 6 -0.000002386 0.000000510 -0.000000256 29 6 -0.000002702 0.000000607 0.000000106 30 6 -0.000002415 0.000000425 0.000000774 31 6 -0.000001709 0.000000236 0.000000814 32 1 -0.000000552 0.000000340 -0.000001419 33 1 -0.000001170 0.000000157 0.000000552 34 1 -0.000000045 0.000000042 -0.000000378 35 1 -0.000000687 -0.000000038 0.000001224 36 1 0.000001850 -0.000000616 0.000001285 37 1 0.000002589 -0.000000674 0.000000518 38 1 0.000003412 -0.000000720 -0.000000357 39 1 0.000001909 -0.000000149 -0.000001770 40 1 0.000001057 -0.000000097 -0.000000890 41 1 -0.000001511 0.000000500 -0.000000824 42 1 -0.000003253 0.000000713 0.000000168 43 1 -0.000002632 0.000000422 0.000001181 44 1 -0.000000333 -0.000000034 0.000000852 45 1 0.000000287 -0.000000089 0.000000307 46 1 -0.000000685 0.000000142 0.000000141 47 1 -0.000000745 -0.000000005 0.000001006 48 1 -0.000001373 0.000000217 0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003575 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000030 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 74 75 76 77 78 79 80 81 82 83 84 85 86 87 173 Trust test= 0.00D+00 RLast= 1.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 1 Eigenvalues --- 0.00168 0.00220 0.00311 0.00577 0.00626 Eigenvalues --- 0.00700 0.00807 0.00985 0.01303 0.01509 Eigenvalues --- 0.01759 0.01858 0.01893 0.01952 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02164 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02217 0.02229 Eigenvalues --- 0.02242 0.02251 0.02270 0.02337 0.02441 Eigenvalues --- 0.02659 0.02992 0.03812 0.04378 0.04618 Eigenvalues --- 0.04991 0.05229 0.05283 0.05395 0.05595 Eigenvalues --- 0.05696 0.05846 0.06532 0.06873 0.07079 Eigenvalues --- 0.07816 0.08231 0.08689 0.09144 0.12324 Eigenvalues --- 0.12854 0.14782 0.15129 0.15404 0.15673 Eigenvalues --- 0.15856 0.15903 0.15974 0.15994 0.16010 Eigenvalues --- 0.16029 0.16063 0.16301 0.16427 0.17878 Eigenvalues --- 0.19181 0.19344 0.20393 0.20601 0.21440 Eigenvalues --- 0.21772 0.22205 0.22712 0.23076 0.23419 Eigenvalues --- 0.23587 0.24010 0.24731 0.24885 0.24985 Eigenvalues --- 0.25132 0.25337 0.26085 0.26585 0.27048 Eigenvalues --- 0.28395 0.28883 0.30085 0.30381 0.31174 Eigenvalues --- 0.32428 0.33536 0.33834 0.34433 0.34482 Eigenvalues --- 0.34556 0.34702 0.34815 0.34967 0.35332 Eigenvalues --- 0.35401 0.35470 0.35516 0.35524 0.35544 Eigenvalues --- 0.35967 0.35979 0.36105 0.36868 0.37070 Eigenvalues --- 0.38225 0.39258 0.40377 0.41710 0.42283 Eigenvalues --- 0.42797 0.43204 0.44058 0.45355 0.45682 Eigenvalues --- 0.45910 0.46657 0.47094 0.47256 0.48223 Eigenvalues --- 0.48904 0.49488 0.49624 0.50023 0.50445 Eigenvalues --- 0.51758 0.51857 0.53182 0.54495 0.57134 Eigenvalues --- 0.62156 0.62935 1.28086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-8.18877880D-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= 1.68038441D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000378 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 -0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 -0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 -0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 0.00000 0.00000 -0.00000 -0.00000 1.92616 A23 1.86419 0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 -0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 -0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 -0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 -0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 -0.00000 0.00000 -0.00000 -0.00000 1.98707 A40 2.13953 -0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 0.00000 0.00000 0.00000 0.00000 2.15658 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 -0.00000 0.00000 -0.00000 -0.00000 2.10245 A44 2.24841 -0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 0.00000 0.00000 0.00000 0.00000 2.11139 A52 2.09653 -0.00000 0.00000 0.00000 0.00000 2.09653 A53 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A54 2.09262 0.00000 0.00000 0.00000 0.00000 2.09263 A55 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A56 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A57 2.09630 0.00000 0.00000 -0.00000 -0.00000 2.09630 A58 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A59 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08829 A60 2.09317 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A63 2.11048 -0.00000 0.00000 0.00000 0.00000 2.11048 A64 2.08014 0.00000 0.00000 -0.00000 -0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A68 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A77 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A78 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A79 2.12053 0.00000 0.00000 0.00000 0.00000 2.12053 A80 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A81 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A82 2.05418 -0.00000 0.00000 -0.00000 -0.00000 2.05418 A83 2.15122 -0.00000 0.00000 0.00000 0.00000 2.15122 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12077 -0.00000 0.00000 -0.00000 -0.00000 -3.12078 D5 1.21597 -0.00000 0.00000 0.00000 0.00000 1.21597 D6 -0.88240 0.00000 0.00000 0.00000 0.00000 -0.88239 D7 -2.97685 0.00000 0.00000 0.00000 0.00000 -2.97685 D8 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D9 3.04117 -0.00000 0.00000 -0.00000 -0.00000 3.04117 D10 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D11 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D12 -3.03408 0.00000 0.00000 0.00000 0.00000 -3.03408 D13 0.12438 -0.00000 0.00000 -0.00000 -0.00000 0.12438 D14 -1.35391 -0.00000 0.00000 0.00000 0.00000 -1.35391 D15 2.79310 -0.00000 0.00000 0.00000 0.00000 2.79310 D16 0.75410 0.00000 0.00000 0.00000 0.00000 0.75411 D17 1.65460 -0.00000 0.00000 0.00000 0.00000 1.65460 D18 -0.48158 -0.00000 0.00000 0.00000 0.00000 -0.48157 D19 -2.52057 0.00000 0.00000 0.00000 0.00000 -2.52057 D20 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D21 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D22 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D23 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D24 0.00897 0.00000 0.00000 0.00000 0.00000 0.00897 D25 3.13274 0.00000 0.00000 0.00000 0.00000 3.13275 D26 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D27 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D28 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D29 -3.14095 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00282 D86 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D87 -3.12735 0.00000 0.00000 -0.00000 -0.00000 -3.12735 D88 0.00890 0.00000 0.00000 0.00000 0.00000 0.00890 D89 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D90 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D91 0.00416 0.00000 0.00000 -0.00000 -0.00000 0.00416 D92 -3.13587 -0.00000 0.00000 -0.00000 -0.00000 -3.13587 D93 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D98 -3.13541 -0.00000 0.00000 -0.00000 -0.00000 -3.13541 D99 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D100 0.00433 -0.00000 0.00000 0.00000 0.00000 0.00433 D101 -3.12288 -0.00000 0.00000 -0.00000 -0.00000 -3.12288 D102 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-9.098874D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119139 6.732516 2 9 0 -1.803771 10.940496 2.996056 3 9 0 2.389826 9.349992 -0.061228 4 8 0 1.184743 8.320880 4.460771 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380362 11.051875 5.318089 7 7 0 2.220245 12.969417 4.100026 8 7 0 -0.463667 7.306938 6.529713 9 7 0 3.539809 3.964051 12.103404 10 6 0 3.003849 12.093693 4.783387 11 6 0 1.024062 12.419382 4.223708 12 6 0 0.045832 10.324105 5.215891 13 6 0 0.056654 9.131725 4.223249 14 6 0 -1.257233 8.303653 4.407636 15 6 0 -1.270194 7.079250 3.493594 16 6 0 -1.411892 7.883537 5.839436 17 6 0 -2.157584 7.392681 8.099640 18 6 0 -0.862688 7.023907 7.818929 19 6 0 2.790178 4.486668 11.374267 20 6 0 0.071711 6.376193 8.740876 21 6 0 -0.238646 6.219873 10.101288 22 6 0 0.645793 5.601359 10.966850 23 6 0 1.875801 5.122806 10.486942 24 6 0 2.198797 5.276642 9.130311 25 6 0 1.304631 5.896006 8.273030 26 6 0 0.169397 9.633573 2.793553 27 6 0 1.243579 9.251476 1.988596 28 6 0 1.342939 9.736414 0.693249 29 6 0 0.407535 10.602377 0.147272 30 6 0 -0.664470 10.996176 0.941098 31 6 0 -0.760944 10.509902 2.234353 32 1 0 4.070346 12.227339 4.902226 33 1 0 0.090699 12.798655 3.829362 34 1 0 1.032283 7.882793 5.316701 35 1 0 -2.099168 8.953713 4.149171 36 1 0 -2.714832 7.264421 9.016370 37 1 0 -1.179101 6.595645 10.492200 38 1 0 0.396905 5.487938 12.016531 39 1 0 3.148572 4.907456 8.758166 40 1 0 1.552448 6.009479 7.223282 41 1 0 1.997058 8.581104 2.381971 42 1 0 0.521068 10.960456 -0.869284 43 1 0 -1.421842 11.678356 0.572188 44 1 0 -0.907440 10.855143 5.170803 45 1 0 0.181785 9.945576 6.231837 46 1 0 -0.407541 6.442084 3.701686 47 1 0 -2.179266 6.492770 3.644794 48 1 0 -1.228693 7.381410 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806421 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390529 3.511870 5.527332 3.005357 0.000000 6 N 6.195253 4.786566 5.642123 3.102069 1.358620 7 N 7.521478 4.639826 5.517701 4.776117 2.198799 8 N 2.566949 5.242648 7.467061 2.832994 4.553549 9 N 9.351854 12.655766 13.353243 9.107037 10.522621 10 C 7.371356 5.257150 5.601359 4.200874 2.081944 11 C 6.333107 3.419192 5.444919 4.108496 1.349967 12 C 3.972751 2.954427 5.855869 2.424920 1.445254 13 C 4.000768 2.870338 4.883449 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442615 3.834663 15 C 3.767844 3.929563 5.584691 2.916126 5.039250 16 C 1.743192 4.193254 7.170871 2.972289 4.316164 17 C 1.712777 6.225652 9.545144 5.027332 5.968513 18 C 2.547732 6.283742 8.836651 4.141417 5.495395 19 C 8.185857 11.530424 12.433131 8.066909 9.504885 20 C 3.980545 7.573193 9.575708 4.831143 6.284406 21 C 4.689027 8.672843 10.953686 6.185119 7.344653 22 C 6.064040 9.901530 11.777623 7.072151 8.287486 23 C 6.766773 10.173404 11.375290 6.857111 8.319874 24 C 6.303004 9.258988 10.055499 5.665711 7.401319 25 C 4.991267 7.934450 9.086668 4.519702 6.333491 26 C 5.212536 2.375383 3.627741 2.352383 2.869705 27 C 6.393412 3.626858 2.350610 2.642181 3.596462 28 C 7.550393 4.080994 1.347045 4.027777 4.537798 29 C 7.772224 3.622122 2.354021 4.941210 4.900573 30 C 6.839012 2.350311 3.611551 4.792171 4.388052 31 C 5.521166 1.361283 4.067239 3.678920 3.379327 32 H 8.287190 6.308304 5.978223 4.876680 3.123476 33 H 6.261979 2.781398 5.684712 4.652534 2.134586 34 H 4.176943 4.772645 5.737397 0.973540 3.421777 35 H 2.827727 2.316082 6.167298 3.358816 4.033116 36 H 2.444854 7.112506 10.621202 6.089029 6.869032 37 H 4.402769 8.686779 11.475998 6.703904 7.605724 38 H 6.756448 10.767652 12.835867 8.107759 9.165111 39 H 7.133432 9.701814 9.904218 5.828867 7.706018 40 H 4.942602 7.310853 8.057563 3.620670 5.761755 41 H 6.559473 4.515544 2.591270 2.246994 3.837713 42 H 8.803278 4.510668 2.595920 5.984756 5.857771 43 H 7.264569 2.562312 4.511242 5.760903 5.065349 44 H 3.722405 2.353767 6.364872 3.362122 2.057698 45 H 3.608893 3.924612 6.695733 2.604273 2.064520 46 H 4.261738 4.762676 5.517311 2.577102 5.221342 47 H 3.561550 4.510446 6.540254 3.914634 5.947737 48 H 4.657980 3.647274 4.821305 3.282497 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856036 6.720895 0.000000 9 N 9.880387 12.119898 7.633396 0.000000 10 C 1.326660 1.359378 6.163306 10.952670 0.000000 11 C 2.215242 1.322381 5.802420 11.828407 2.082995 12 C 2.447473 3.601515 3.330016 10.004798 3.473956 13 C 3.207065 4.407288 2.986697 10.046594 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695356 6.873499 3.149658 10.342602 6.713840 16 C 4.969039 6.487229 1.306935 8.894886 6.191883 17 C 6.459077 8.140165 2.311142 7.761824 7.728999 18 C 5.744223 7.660536 1.378913 6.863048 7.061682 19 C 8.941318 11.189121 6.481599 1.169066 10.067382 20 C 6.237575 8.344117 2.458080 5.399326 7.546453 21 C 7.286043 9.360429 3.740119 4.834658 8.561285 22 C 8.038989 10.194138 4.881402 3.513952 9.270708 23 C 7.881972 10.123273 5.089519 2.593180 9.077241 24 C 6.922377 9.191464 4.239566 3.515749 8.125025 25 C 6.039193 8.263501 2.856004 4.837379 7.312747 26 C 3.643245 4.128039 4.446671 11.409490 4.248029 27 C 3.952118 4.385784 5.226630 11.642116 4.357477 28 C 4.918926 4.777877 6.574990 12.974515 5.004460 29 C 5.552607 4.951067 7.235639 14.029526 5.518916 30 C 5.332182 4.711060 6.699509 13.846437 5.424417 31 C 4.435196 4.291555 5.366327 12.599317 4.814523 32 H 2.100168 2.148738 6.885952 10.973621 1.081388 33 H 3.241929 2.153459 6.144767 12.585958 3.145405 34 H 3.443893 5.363329 2.010192 8.228217 4.680083 35 H 5.082798 5.897934 3.324712 10.952835 6.025154 36 H 7.347318 9.004022 3.354551 7.716394 8.599030 37 H 7.700596 9.645746 4.088898 5.638206 8.961928 38 H 8.930880 11.043919 5.844187 3.493941 10.136593 39 H 7.083655 9.357098 4.875632 3.497670 8.213515 40 H 5.453527 7.657769 2.495828 5.652341 6.713964 41 H 3.856478 4.717925 4.988229 10.872144 4.372495 42 H 6.461340 5.622914 8.310418 15.045035 6.277030 43 H 6.113330 5.232330 7.451140 14.734226 6.123189 44 H 3.296974 3.924173 3.825353 10.739000 4.120956 45 H 2.625371 4.224163 2.732718 9.029410 3.830987 46 H 5.624530 7.047696 2.957847 9.607866 6.689420 47 H 6.661498 7.842824 3.453825 10.519045 7.715660 48 H 5.895607 6.772262 4.157421 11.301403 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100242 4.665221 4.790984 3.907863 4.701208 18 C 6.752525 4.300293 4.268138 3.664742 4.344841 19 C 10.824861 8.918110 8.954650 8.915428 9.236509 20 C 7.604730 5.292655 5.291704 4.925258 5.461590 21 C 8.635640 6.386919 6.566385 6.147953 6.742717 22 C 9.596795 7.465775 7.634574 7.344875 7.855235 23 C 9.653682 7.627993 7.656016 7.542655 7.914030 24 C 8.744912 6.740535 6.597703 6.588671 6.859728 25 C 7.683109 5.526185 5.331796 5.225053 5.556329 26 C 3.246002 2.521869 1.519405 2.531644 3.014472 27 C 3.883238 3.605630 2.533142 3.606132 3.647278 28 C 4.445688 4.741536 3.805401 4.755036 4.661643 29 C 4.505435 5.089123 4.347359 5.119208 5.140532 30 C 3.956284 4.385211 3.843009 4.429214 4.714281 31 C 3.284797 3.094347 2.554124 3.136399 3.689769 32 H 3.126838 4.462892 5.114054 6.634986 7.550392 33 H 1.081907 2.836878 3.688181 4.728252 5.888663 34 H 4.666406 2.635005 1.925440 2.499081 3.044798 35 H 4.665938 2.759871 2.164427 1.094640 2.151881 36 H 7.970104 5.605940 5.843113 4.944191 5.711595 37 H 8.835374 6.575812 6.874485 6.320231 7.015886 38 H 10.448269 8.352273 8.609773 8.280079 8.829040 39 H 9.027951 7.177381 6.926029 7.062038 7.208183 40 H 7.096724 4.991543 4.581050 4.591885 4.798155 41 H 4.367047 3.856999 2.731054 3.843268 3.763802 42 H 5.321657 6.136786 5.430822 6.169833 6.107952 43 H 4.457035 5.054903 4.690578 5.111397 5.450631 44 H 2.659799 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170815 2.845065 4.221616 46 H 6.168475 4.191473 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170568 1.092352 48 H 5.798582 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424115 2.806148 24 C 5.537403 4.951561 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212164 5.755862 10.343489 6.781645 27 C 4.873577 7.236566 6.587200 10.638900 7.431945 28 C 6.124172 8.520644 7.937115 11.989098 8.813138 29 C 6.565298 8.951097 8.559979 13.004780 9.582455 30 C 5.851571 8.152257 7.944984 12.773383 9.095205 31 C 4.507566 6.787434 6.584072 11.507729 7.753432 32 H 7.057047 8.507907 7.740652 10.170749 8.059791 33 H 5.518746 7.246696 7.083312 11.545644 8.085255 34 H 2.499448 4.261479 3.254189 7.163656 3.862320 35 H 2.115330 4.248110 4.326680 9.801133 5.695620 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631603 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905263 7.166947 6.337469 9.912357 7.000304 42 H 7.629592 10.017274 9.638269 14.034362 10.657042 43 H 6.491891 8.693150 8.630863 13.643547 9.852466 44 H 3.087390 4.704209 4.657568 9.628749 5.810779 45 H 2.635486 3.934286 3.485102 7.940275 4.364389 46 H 2.767035 4.827865 4.182985 8.539178 5.062357 47 H 2.709160 4.544883 4.408955 9.405560 5.572301 48 H 3.437284 5.731460 5.399260 10.211814 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953351 6.729251 27 C 8.786545 9.710291 9.469293 8.228963 7.124396 28 C 10.167530 11.096466 10.839084 9.581548 8.497251 29 C 10.895243 11.921838 11.793655 10.595615 9.433062 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975846 10.115790 10.201885 9.148842 7.875294 32 H 9.038103 9.613055 9.299434 8.348148 7.687475 33 H 9.095377 10.151499 10.316425 9.440593 8.298577 34 H 5.222340 6.105612 5.921186 4.764073 3.572307 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376254 9.187216 8.812779 7.516665 6.511051 42 H 11.975129 12.993442 12.840456 11.623786 10.480674 43 H 11.045303 12.216955 12.334992 11.284167 10.008605 44 H 6.800197 7.975521 8.298641 7.513060 6.253807 45 H 5.387975 6.442660 6.650919 5.853924 4.671859 46 H 6.405685 7.389109 7.279687 6.133614 4.911916 47 H 6.747354 7.898612 8.070648 7.123011 5.823592 48 H 7.807942 8.906282 8.912276 7.802881 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386708 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385020 32 H 5.137269 5.033450 5.599906 6.218221 6.294822 33 H 3.331191 4.159330 4.558577 4.299047 3.487303 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991328 4.940052 5.001685 4.064695 36 H 7.256383 8.307046 9.583872 9.977576 9.129075 37 H 8.385500 9.232232 10.594553 11.206644 10.528679 38 H 10.114414 10.744327 12.131003 12.924276 12.415008 39 H 8.172409 8.265990 9.571940 10.681428 10.616891 40 H 5.888071 6.165054 7.521654 8.513252 8.321521 41 H 2.148822 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881515 4.162339 5.134613 5.198934 4.239025 45 H 3.452433 4.428801 5.662860 6.124075 5.460022 46 H 3.367961 3.681516 4.792440 5.532291 5.331661 47 H 4.013162 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901837 4.280965 3.955185 31 32 33 34 35 31 C 0.000000 32 H 5.780009 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429247 5.317584 5.221538 0.000000 35 H 2.806973 7.024715 4.436369 3.509413 0.000000 36 H 7.768306 9.359240 8.087262 5.301962 5.188678 37 H 9.148131 9.514225 9.191471 5.773453 6.829424 38 H 11.056751 10.465516 10.980441 7.143302 8.951946 39 H 9.446261 8.324580 9.793606 5.017469 8.071791 40 H 7.105984 7.098514 7.729703 2.723037 5.608295 41 H 3.368773 4.893387 4.849421 3.167186 4.476707 42 H 3.388084 6.892945 5.063740 6.928185 6.006458 43 H 2.136554 7.015322 3.761918 6.552818 4.547225 44 H 2.960303 5.170436 2.563784 3.552277 2.465640 45 H 4.145731 4.700555 3.730984 2.411617 3.244077 46 H 4.338790 7.413633 6.377345 2.599425 3.061066 47 H 4.487575 8.574617 6.704550 3.878334 2.513375 48 H 3.170203 7.589854 5.745142 3.689988 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933412 10.244653 7.448324 5.499930 42 H 11.038925 12.289242 14.000289 11.671777 9.542826 43 H 9.615553 11.148969 13.137812 11.564774 9.231447 44 H 5.563123 6.821612 8.796146 8.043344 5.808974 45 H 4.830383 5.587910 7.306127 6.369209 4.284220 46 H 5.851982 6.835932 8.407983 6.369381 4.053436 47 H 5.453082 6.920830 8.816594 7.552857 5.192768 48 H 6.739348 8.086655 9.892514 8.071557 5.697264 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624386 6.207606 4.699952 0.000000 45 H 4.469728 7.181296 6.132355 1.771868 0.000000 46 H 3.478384 6.493979 6.183939 4.677958 4.361585 47 H 4.837101 6.901371 6.074940 4.793385 4.918254 48 H 3.442176 5.181587 4.690906 4.427829 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420622 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850101811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2881 819. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1325. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2234 205. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000552 -0.000000372 0.000001449 2 9 -0.000001332 0.000000049 0.000001250 3 9 -0.000002736 0.000000743 -0.000000908 4 8 -0.000000492 0.000000151 -0.000000389 5 7 -0.000000414 0.000000113 -0.000000094 6 7 -0.000000368 0.000000249 -0.000000821 7 7 -0.000001006 0.000000347 -0.000000481 8 7 0.000000508 -0.000000084 0.000000148 9 7 0.000003562 -0.000000463 -0.000002081 10 6 -0.000000490 0.000000181 -0.000000798 11 6 -0.000001020 0.000000112 0.000000088 12 6 -0.000000231 0.000000068 0.000000446 13 6 -0.000000718 0.000000087 0.000000275 14 6 -0.000000479 0.000000023 0.000000793 15 6 -0.000000875 0.000000068 0.000000606 16 6 0.000000418 -0.000000270 0.000000875 17 6 0.000001343 -0.000000441 0.000001143 18 6 0.000001409 -0.000000392 0.000000275 19 6 0.000003111 -0.000000431 -0.000001650 20 6 0.000001801 -0.000000395 -0.000000206 21 6 0.000002380 -0.000000536 0.000000046 22 6 0.000002956 -0.000000628 -0.000000417 23 6 0.000002764 -0.000000472 -0.000001127 24 6 0.000001991 -0.000000241 -0.000001241 25 6 0.000001573 -0.000000223 -0.000000749 26 6 -0.000001417 0.000000337 0.000000253 27 6 -0.000001729 0.000000445 -0.000000380 28 6 -0.000002400 0.000000662 -0.000000417 29 6 -0.000002752 0.000000582 0.000000245 30 6 -0.000002355 0.000000411 0.000000751 31 6 -0.000001765 0.000000299 0.000000744 32 1 -0.000000546 0.000000369 -0.000001388 33 1 -0.000001066 0.000000161 0.000000621 34 1 0.000000017 0.000000097 -0.000000450 35 1 -0.000000649 -0.000000055 0.000001231 36 1 0.000001762 -0.000000636 0.000001424 37 1 0.000002566 -0.000000657 0.000000529 38 1 0.000003405 -0.000000707 -0.000000368 39 1 0.000001835 -0.000000133 -0.000001752 40 1 0.000001037 -0.000000103 -0.000000829 41 1 -0.000001478 0.000000435 -0.000000777 42 1 -0.000003252 0.000000703 0.000000183 43 1 -0.000002587 0.000000379 0.000001201 44 1 -0.000000306 -0.000000085 0.000000861 45 1 0.000000239 -0.000000094 0.000000137 46 1 -0.000000702 0.000000135 0.000000120 47 1 -0.000000695 0.000000012 0.000000981 48 1 -0.000001369 0.000000198 0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003562 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000033 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 75 76 77 78 79 80 81 82 83 84 85 86 87 174 Trust test= 0.00D+00 RLast= 1.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 -1 Eigenvalues --- 0.00168 0.00220 0.00315 0.00577 0.00626 Eigenvalues --- 0.00699 0.00808 0.00982 0.01293 0.01509 Eigenvalues --- 0.01760 0.01858 0.01893 0.01951 0.01989 Eigenvalues --- 0.02051 0.02120 0.02130 0.02164 0.02173 Eigenvalues --- 0.02198 0.02204 0.02207 0.02217 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02334 0.02441 Eigenvalues --- 0.02656 0.02992 0.03812 0.04381 0.04619 Eigenvalues --- 0.04992 0.05227 0.05284 0.05392 0.05594 Eigenvalues --- 0.05702 0.05846 0.06531 0.06863 0.07090 Eigenvalues --- 0.07814 0.08237 0.08689 0.09145 0.12324 Eigenvalues --- 0.12861 0.14783 0.15132 0.15404 0.15675 Eigenvalues --- 0.15855 0.15905 0.15974 0.15994 0.16010 Eigenvalues --- 0.16029 0.16063 0.16301 0.16427 0.17895 Eigenvalues --- 0.19199 0.19327 0.20413 0.20592 0.21429 Eigenvalues --- 0.21763 0.22207 0.22710 0.23077 0.23422 Eigenvalues --- 0.23576 0.24018 0.24740 0.24901 0.24991 Eigenvalues --- 0.25130 0.25337 0.26091 0.26557 0.27050 Eigenvalues --- 0.28407 0.28892 0.30088 0.30387 0.31178 Eigenvalues --- 0.32432 0.33522 0.33849 0.34428 0.34486 Eigenvalues --- 0.34545 0.34687 0.34799 0.34971 0.35329 Eigenvalues --- 0.35399 0.35467 0.35515 0.35524 0.35545 Eigenvalues --- 0.35951 0.35973 0.36106 0.36864 0.37063 Eigenvalues --- 0.38234 0.39250 0.40411 0.41749 0.42266 Eigenvalues --- 0.42755 0.43191 0.44052 0.45354 0.45704 Eigenvalues --- 0.45922 0.46656 0.47092 0.47260 0.48225 Eigenvalues --- 0.48918 0.49478 0.49645 0.50071 0.50433 Eigenvalues --- 0.51747 0.51871 0.53194 0.54499 0.57170 Eigenvalues --- 0.62154 0.62976 1.28087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-9.35528110D-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= 1.68159618D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000386 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 -0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 -0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.035287D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119138 6.732518 2 9 0 -1.803776 10.940491 2.996050 3 9 0 2.389831 9.349993 -0.061224 4 8 0 1.184742 8.320884 4.460774 5 7 0 1.092980 11.284485 4.951489 6 7 0 2.380358 11.051877 5.318094 7 7 0 2.220248 12.969416 4.100024 8 7 0 -0.463666 7.306941 6.529714 9 7 0 3.539810 3.964045 12.103398 10 6 0 3.003848 12.093693 4.783391 11 6 0 1.024063 12.419382 4.223703 12 6 0 0.045828 10.324108 5.215891 13 6 0 0.056652 9.131727 4.223251 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270194 7.079251 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392682 8.099642 18 6 0 -0.862687 7.023908 7.818930 19 6 0 2.790178 4.486663 11.374263 20 6 0 0.071713 6.376194 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645796 5.601360 10.966849 23 6 0 1.875801 5.122803 10.486940 24 6 0 2.198796 5.276639 9.130308 25 6 0 1.304630 5.896005 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988599 28 6 0 1.342942 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996172 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070345 12.227339 4.902234 33 1 0 0.090703 12.798654 3.829353 34 1 0 1.032282 7.882798 5.316705 35 1 0 -2.099170 8.953714 4.149173 36 1 0 -2.714831 7.264420 9.016372 37 1 0 -1.179097 6.595650 10.492202 38 1 0 0.396909 5.487939 12.016531 39 1 0 3.148570 4.907450 8.758162 40 1 0 1.552447 6.009477 7.223281 41 1 0 1.997060 8.581107 2.381976 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421843 11.678350 0.572183 44 1 0 -0.907443 10.855147 5.170799 45 1 0 0.181779 9.945581 6.231837 46 1 0 -0.407541 6.442086 3.701687 47 1 0 -2.179265 6.492770 3.644796 48 1 0 -1.228694 7.381411 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390530 3.511875 5.527329 3.005354 0.000000 6 N 6.195252 4.786572 5.642123 3.102067 1.358620 7 N 7.521481 4.639834 5.517695 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353236 9.107035 10.522625 10 C 7.371356 5.257158 5.601357 4.200871 2.081944 11 C 6.333111 3.419199 5.444912 4.108492 1.349967 12 C 3.972752 2.954429 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193254 7.170870 2.972288 4.316165 17 C 1.712778 6.225654 9.545143 5.027331 5.968514 18 C 2.547732 6.283743 8.836649 4.141415 5.495395 19 C 8.185856 11.530427 12.433126 8.066908 9.504888 20 C 3.980545 7.573195 9.575704 4.831141 6.284407 21 C 4.689027 8.672846 10.953683 6.185116 7.344653 22 C 6.064040 9.901533 11.777619 7.072149 8.287488 23 C 6.766773 10.173407 11.375285 6.857110 8.319877 24 C 6.303004 9.258991 10.055494 5.665711 7.401323 25 C 4.991266 7.934452 9.086664 4.519701 6.333494 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772226 3.622122 2.354022 4.941210 4.900572 30 C 6.839014 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287189 6.308312 5.978224 4.876677 3.123476 33 H 6.261986 2.781405 5.684702 4.652531 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827726 2.316081 6.167301 3.358816 4.033116 36 H 2.444855 7.112509 10.621201 6.089027 6.869033 37 H 4.402770 8.686781 11.475994 6.703901 7.605723 38 H 6.756448 10.767656 12.835862 8.107757 9.165112 39 H 7.133431 9.701817 9.904213 5.828867 7.706023 40 H 4.942601 7.310855 8.057559 3.620670 5.761758 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803281 4.510668 2.595920 5.984756 5.857770 43 H 7.264572 2.562312 4.511242 5.760903 5.065351 44 H 3.722410 2.353769 6.364869 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762672 5.517310 2.577103 5.221341 47 H 3.561550 4.510442 6.540255 3.914635 5.947737 48 H 4.657980 3.647269 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856032 6.720894 0.000000 9 N 9.880387 12.119899 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952668 0.000000 11 C 2.215242 1.322381 5.802420 11.828411 2.082996 12 C 2.447473 3.601515 3.330018 10.004803 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342599 6.713839 16 C 4.969037 6.487230 1.306935 8.894885 6.191882 17 C 6.459073 8.140166 2.311142 7.761823 7.728997 18 C 5.744220 7.660536 1.378913 6.863047 7.061679 19 C 8.941318 11.189123 6.481599 1.169066 10.067381 20 C 6.237572 8.344117 2.458080 5.399326 7.546450 21 C 7.286039 9.360428 3.740119 4.834659 8.561280 22 C 8.038986 10.194138 4.881402 3.513952 9.270705 23 C 7.881971 10.123274 5.089519 2.593180 9.077239 24 C 6.922378 9.191465 4.239566 3.515748 8.125025 25 C 6.039193 8.263502 2.856004 4.837378 7.312746 26 C 3.643246 4.128039 4.446671 11.409489 4.248031 27 C 3.952118 4.385779 5.226628 11.642113 4.357476 28 C 4.918927 4.777872 6.574988 12.974511 5.004460 29 C 5.552610 4.951066 7.235638 14.029523 5.518919 30 C 5.332185 4.711063 6.699509 13.846436 5.424421 31 C 4.435200 4.291558 5.366327 12.599318 4.814528 32 H 2.100168 2.148739 6.885947 10.973617 1.081388 33 H 3.241929 2.153459 6.144770 12.585964 3.145405 34 H 3.443889 5.363325 2.010191 8.228216 4.680078 35 H 5.082798 5.897936 3.324712 10.952835 6.025155 36 H 7.347315 9.004024 3.354551 7.716394 8.599028 37 H 7.700590 9.645744 4.088898 5.638207 8.961922 38 H 8.930876 11.043919 5.844187 3.493942 10.136589 39 H 7.083658 9.357100 4.875632 3.497669 8.213516 40 H 5.453529 7.657770 2.495828 5.652340 6.713964 41 H 3.856476 4.717918 4.988226 10.872138 4.372491 42 H 6.461342 5.622913 8.310417 15.045032 6.277033 43 H 6.113335 5.232335 7.451141 14.734226 6.123195 44 H 3.296974 3.924174 3.825357 10.739007 4.120956 45 H 2.625370 4.224163 2.732720 9.029418 3.830986 46 H 5.624529 7.047693 2.957848 9.607863 6.689419 47 H 6.661498 7.842824 3.453825 10.519041 7.715660 48 H 5.895608 6.772261 4.157421 11.301400 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790984 3.907863 4.701209 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824865 8.918115 8.954650 8.915427 9.236507 20 C 7.604732 5.292658 5.291704 4.925257 5.461589 21 C 8.635642 6.386921 6.566385 6.147953 6.742717 22 C 9.596798 7.465778 7.634573 7.344874 7.855234 23 C 9.653686 7.627997 7.656016 7.542655 7.914029 24 C 8.744915 6.740540 6.597704 6.588671 6.859725 25 C 7.683112 5.526190 5.331796 5.225052 5.556327 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661643 29 C 4.505432 5.089122 4.347359 5.119209 5.140532 30 C 3.956285 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550393 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666402 2.635005 1.925440 2.499082 3.044801 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970108 5.605942 5.843113 4.944191 5.711596 37 H 8.835375 6.575813 6.874483 6.320230 7.015887 38 H 10.448272 8.352275 8.609773 8.280079 8.829040 39 H 9.027955 7.177387 6.926030 7.062038 7.208180 40 H 7.096727 4.991549 4.581051 4.591884 4.798153 41 H 4.367040 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136786 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778791 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873576 7.236565 6.587199 10.638897 7.431943 28 C 6.124172 8.520644 7.937114 11.989095 8.813136 29 C 6.565298 8.951098 8.559978 13.004778 9.582454 30 C 5.851571 8.152259 7.944985 12.773383 9.095205 31 C 4.507566 6.787436 6.584072 11.507730 7.753433 32 H 7.057045 8.507903 7.740647 10.170745 8.059785 33 H 5.518750 7.246702 7.083316 11.545650 8.085260 34 H 2.499448 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896209 4.631602 2.673853 3.409480 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912352 7.000301 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693152 8.630864 13.643548 9.852467 44 H 3.087394 4.704214 4.657573 9.628757 5.810784 45 H 2.635486 3.934286 3.485104 7.940282 4.364392 46 H 2.767035 4.827866 4.182985 8.539175 5.062357 47 H 2.709160 4.544883 4.408954 9.405557 5.572300 48 H 3.437284 5.731460 5.399260 10.211812 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469291 8.228961 7.124394 28 C 10.167527 11.096464 10.839081 9.581545 8.497249 29 C 10.895242 11.921836 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492285 10.391081 9.145836 31 C 8.975846 10.115791 10.201886 9.148842 7.875294 32 H 9.038095 9.613049 9.299430 8.348146 7.687472 33 H 9.095382 10.151504 10.316430 9.440598 8.298581 34 H 5.222337 6.105610 5.921185 4.764073 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187212 8.812775 7.516661 6.511047 42 H 11.975128 12.993440 12.840454 11.623783 10.480672 43 H 11.045304 12.216957 12.334993 11.284167 10.008606 44 H 6.800203 7.975527 8.298649 7.513067 6.253814 45 H 5.387977 6.442664 6.650925 5.853932 4.671866 46 H 6.405685 7.389109 7.279686 6.133612 4.911914 47 H 6.747353 7.898611 8.070645 7.123008 5.823590 48 H 7.807942 8.906281 8.912275 7.802879 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385020 32 H 5.137272 5.033450 5.599908 6.218226 6.294829 33 H 3.331188 4.159323 4.558569 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385499 9.232229 10.594551 11.206643 10.528679 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172409 8.265988 9.571937 10.681426 10.616890 40 H 5.888071 6.165052 7.521651 8.513250 8.321521 41 H 2.148822 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134610 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367960 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780015 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317579 5.221535 0.000000 35 H 2.806974 7.024716 4.436372 3.509413 0.000000 36 H 7.768308 9.359236 8.087270 5.301961 5.188678 37 H 9.148132 9.514216 9.191475 5.773450 6.829423 38 H 11.056752 10.465509 10.980446 7.143299 8.951945 39 H 9.446262 8.324580 9.793611 5.017469 8.071791 40 H 7.105984 7.098512 7.729707 2.723038 5.608295 41 H 3.368773 4.893385 4.849413 3.167185 4.476708 42 H 3.388084 6.892950 5.063733 6.928185 6.006461 43 H 2.136554 7.015330 3.761919 6.552818 4.547227 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244074 46 H 4.338787 7.413632 6.377344 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170200 7.589856 5.745140 3.689991 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448320 5.499926 42 H 11.038927 12.289241 14.000287 11.671774 9.542824 43 H 9.615556 11.148971 13.137814 11.564775 9.231447 44 H 5.563128 6.821616 8.796152 8.043352 5.808980 45 H 4.830384 5.587910 7.306130 6.369218 4.284228 46 H 5.851982 6.835933 8.407983 6.369378 4.053434 47 H 5.453082 6.920830 8.816593 7.552853 5.192764 48 H 6.739348 8.086655 9.892514 8.071555 5.697262 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132355 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793386 4.918254 48 H 3.442180 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850291419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000001 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2344 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2591 2472. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000518 -0.000000237 0.000001299 2 9 -0.000001357 0.000000134 0.000001307 3 9 -0.000002710 0.000000778 -0.000000926 4 8 -0.000000530 0.000000179 -0.000000333 5 7 -0.000000171 0.000000132 -0.000000013 6 7 -0.000000518 0.000000244 -0.000000758 7 7 -0.000000932 0.000000582 -0.000000577 8 7 0.000000136 -0.000000048 0.000000306 9 7 0.000003564 -0.000000485 -0.000002036 10 6 -0.000000576 0.000000042 -0.000000760 11 6 -0.000001104 -0.000000096 0.000000283 12 6 -0.000000255 0.000000040 0.000000283 13 6 -0.000000607 0.000000168 0.000000069 14 6 -0.000000656 -0.000000024 0.000000895 15 6 -0.000000788 0.000000111 0.000000651 16 6 0.000000600 -0.000000323 0.000000800 17 6 0.000001378 -0.000000584 0.000001241 18 6 0.000001732 -0.000000400 0.000000134 19 6 0.000003043 -0.000000355 -0.000001784 20 6 0.000001724 -0.000000375 -0.000000061 21 6 0.000002482 -0.000000580 0.000000003 22 6 0.000003045 -0.000000634 -0.000000540 23 6 0.000002719 -0.000000439 -0.000001090 24 6 0.000001961 -0.000000260 -0.000001117 25 6 0.000001550 -0.000000249 -0.000000738 26 6 -0.000001300 0.000000211 0.000000093 27 6 -0.000001850 0.000000488 -0.000000246 28 6 -0.000002380 0.000000501 -0.000000246 29 6 -0.000002698 0.000000607 0.000000082 30 6 -0.000002462 0.000000439 0.000000820 31 6 -0.000001622 0.000000162 0.000000859 32 1 -0.000000501 0.000000386 -0.000001442 33 1 -0.000001145 0.000000204 0.000000529 34 1 0.000000011 0.000000090 -0.000000487 35 1 -0.000000639 -0.000000080 0.000001214 36 1 0.000001728 -0.000000637 0.000001454 37 1 0.000002547 -0.000000655 0.000000531 38 1 0.000003388 -0.000000703 -0.000000379 39 1 0.000001868 -0.000000132 -0.000001765 40 1 0.000001038 -0.000000103 -0.000000828 41 1 -0.000001523 0.000000517 -0.000000850 42 1 -0.000003250 0.000000720 0.000000149 43 1 -0.000002639 0.000000432 0.000001172 44 1 -0.000000264 -0.000000076 0.000000859 45 1 0.000000272 -0.000000051 0.000000202 46 1 -0.000000728 0.000000157 0.000000115 47 1 -0.000000720 0.000000002 0.000000987 48 1 -0.000001377 0.000000199 0.000000637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003564 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000058 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 76 77 78 79 80 81 82 83 84 85 86 87 175 DE= -3.05D-11 DEPred=-1.04D-12 R= 2.94D+01 Trust test= 2.94D+01 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 -1 Eigenvalues --- 0.00168 0.00220 0.00312 0.00577 0.00627 Eigenvalues --- 0.00700 0.00807 0.00987 0.01298 0.01508 Eigenvalues --- 0.01760 0.01857 0.01893 0.01953 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02164 0.02173 Eigenvalues --- 0.02198 0.02205 0.02206 0.02217 0.02229 Eigenvalues --- 0.02242 0.02250 0.02270 0.02337 0.02443 Eigenvalues --- 0.02661 0.02993 0.03810 0.04378 0.04618 Eigenvalues --- 0.04992 0.05229 0.05285 0.05391 0.05595 Eigenvalues --- 0.05710 0.05847 0.06535 0.06847 0.07085 Eigenvalues --- 0.07817 0.08232 0.08692 0.09141 0.12323 Eigenvalues --- 0.12859 0.14800 0.15156 0.15401 0.15669 Eigenvalues --- 0.15859 0.15908 0.15974 0.15995 0.16011 Eigenvalues --- 0.16030 0.16063 0.16299 0.16427 0.17889 Eigenvalues --- 0.19159 0.19327 0.20412 0.20586 0.21421 Eigenvalues --- 0.21771 0.22205 0.22711 0.23078 0.23427 Eigenvalues --- 0.23574 0.24022 0.24702 0.24897 0.24999 Eigenvalues --- 0.25141 0.25312 0.26099 0.26573 0.26970 Eigenvalues --- 0.28430 0.28759 0.30058 0.30359 0.31209 Eigenvalues --- 0.32432 0.33520 0.33971 0.34350 0.34486 Eigenvalues --- 0.34513 0.34646 0.34778 0.34968 0.35327 Eigenvalues --- 0.35399 0.35465 0.35513 0.35525 0.35546 Eigenvalues --- 0.35906 0.35972 0.36127 0.36867 0.37060 Eigenvalues --- 0.38226 0.39230 0.40321 0.41782 0.42259 Eigenvalues --- 0.42682 0.43191 0.44085 0.45363 0.45747 Eigenvalues --- 0.46069 0.46656 0.47087 0.47259 0.48243 Eigenvalues --- 0.48915 0.49408 0.49661 0.50417 0.50548 Eigenvalues --- 0.51752 0.51888 0.53194 0.54507 0.57195 Eigenvalues --- 0.62159 0.62995 1.28087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.32876062D-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= 1.68304494D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000608 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 3.29416 0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 -0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 -0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 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0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 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 0.000006 0.000004 NO Predicted change in Energy=-1.851739D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890279 8.119132 6.732514 2 9 0 -1.803771 10.940497 2.996057 3 9 0 2.389823 9.349990 -0.061229 4 8 0 1.184742 8.320880 4.460770 5 7 0 1.092985 11.284482 4.951490 6 7 0 2.380364 11.051871 5.318090 7 7 0 2.220250 12.969415 4.100028 8 7 0 -0.463667 7.306940 6.529713 9 7 0 3.539810 3.964059 12.103406 10 6 0 3.003852 12.093689 4.783390 11 6 0 1.024066 12.419381 4.223709 12 6 0 0.045833 10.324105 5.215891 13 6 0 0.056654 9.131726 4.223249 14 6 0 -1.257235 8.303654 4.407636 15 6 0 -1.270197 7.079253 3.493593 16 6 0 -1.411892 7.883537 5.839435 17 6 0 -2.157586 7.392674 8.099638 18 6 0 -0.862688 7.023904 7.818927 19 6 0 2.790179 4.486674 11.374268 20 6 0 0.071712 6.376192 8.740875 21 6 0 -0.238647 6.219871 10.101286 22 6 0 0.645793 5.601359 10.966849 23 6 0 1.875802 5.122809 10.486943 24 6 0 2.198799 5.276648 9.130312 25 6 0 1.304633 5.896010 8.273031 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243577 9.251476 1.988595 28 6 0 1.342937 9.736413 0.693248 29 6 0 0.407534 10.602377 0.147271 30 6 0 -0.664471 10.996177 0.941098 31 6 0 -0.760944 10.509903 2.234353 32 1 0 4.070350 12.227334 4.902229 33 1 0 0.090704 12.798655 3.829363 34 1 0 1.032283 7.882793 5.316700 35 1 0 -2.099169 8.953715 4.149173 36 1 0 -2.714834 7.264410 9.016367 37 1 0 -1.179104 6.595640 10.492198 38 1 0 0.396903 5.487937 12.016530 39 1 0 3.148576 4.907464 8.758169 40 1 0 1.552452 6.009484 7.223284 41 1 0 1.997056 8.581103 2.381970 42 1 0 0.521067 10.960456 -0.869284 43 1 0 -1.421842 11.678357 0.572189 44 1 0 -0.907438 10.855144 5.170803 45 1 0 0.181785 9.945576 6.231837 46 1 0 -0.407544 6.442086 3.701682 47 1 0 -2.179269 6.492772 3.644794 48 1 0 -1.228698 7.381414 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669830 4.235445 4.791636 0.000000 5 N 5.390535 3.511871 5.527333 3.005356 0.000000 6 N 6.195258 4.786567 5.642125 3.102068 1.358620 7 N 7.521484 4.639828 5.517704 4.776117 2.198799 8 N 2.566949 5.242647 7.467060 2.832993 4.553547 9 N 9.351853 12.655764 13.353243 9.107037 10.522616 10 C 7.371361 5.257152 5.601361 4.200873 2.081944 11 C 6.333114 3.419194 5.444920 4.108495 1.349967 12 C 3.972757 2.954427 5.855869 2.424919 1.445254 13 C 4.000771 2.870337 4.883449 1.409422 2.497734 14 C 2.847093 3.040428 5.862304 2.442616 3.834663 15 C 3.767841 3.929562 5.584690 2.916127 5.039250 16 C 1.743193 4.193254 7.170870 2.972288 4.316165 17 C 1.712778 6.225655 9.545144 5.027333 5.968518 18 C 2.547732 6.283742 8.836650 4.141417 5.495395 19 C 8.185856 11.530423 12.433131 8.066909 9.504880 20 C 3.980545 7.573193 9.575707 4.831143 6.284404 21 C 4.689026 8.672843 10.953686 6.185119 7.344653 22 C 6.064040 9.901530 11.777623 7.072151 8.287485 23 C 6.766772 10.173403 11.375290 6.857111 8.319871 24 C 6.303005 9.258988 10.055499 5.665711 7.401314 25 C 4.991267 7.934449 9.086667 4.519701 6.333487 26 C 5.212538 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596462 28 C 7.550393 4.080994 1.347045 4.027776 4.537798 29 C 7.772225 3.622122 2.354022 4.941210 4.900574 30 C 6.839014 2.350311 3.611551 4.792170 4.388054 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287195 6.308306 5.978227 4.876679 3.123476 33 H 6.261987 2.781400 5.684712 4.652534 2.134586 34 H 4.176945 4.772645 5.737396 0.973540 3.421775 35 H 2.827726 2.316083 6.167299 3.358816 4.033116 36 H 2.444855 7.112510 10.621202 6.089030 6.869038 37 H 4.402768 8.686779 11.475997 6.703905 7.605725 38 H 6.756447 10.767652 12.835866 8.107759 9.165111 39 H 7.133432 9.701813 9.904218 5.828866 7.706012 40 H 4.942603 7.310853 8.057562 3.620668 5.761749 41 H 6.559473 4.515543 2.591270 2.246994 3.837712 42 H 8.803279 4.510668 2.595920 5.984756 5.857772 43 H 7.264571 2.562312 4.511242 5.760903 5.065350 44 H 3.722413 2.353767 6.364871 3.362122 2.057698 45 H 3.608898 3.924611 6.695733 2.604273 2.064520 46 H 4.261736 4.762673 5.517307 2.577102 5.221341 47 H 3.561544 4.510445 6.540253 3.914634 5.947737 48 H 4.657977 3.647272 4.821305 3.282499 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277342 0.000000 8 N 4.856032 6.720893 0.000000 9 N 9.880380 12.119890 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952661 0.000000 11 C 2.215242 1.322381 5.802418 11.828401 2.082996 12 C 2.447473 3.601515 3.330015 10.004795 3.473955 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695356 6.873499 3.149660 10.342605 6.713840 16 C 4.969039 6.487230 1.306935 8.894886 6.191883 17 C 6.459080 8.140170 2.311142 7.761822 7.729003 18 C 5.744222 7.660536 1.378913 6.863047 7.061681 19 C 8.941312 11.189115 6.481600 1.169066 10.067374 20 C 6.237572 8.344115 2.458080 5.399325 7.546450 21 C 7.286042 9.360428 3.740119 4.834658 8.561283 22 C 8.038986 10.194135 4.881402 3.513951 9.270705 23 C 7.881967 10.123267 5.089520 2.593180 9.077235 24 C 6.922370 9.191457 4.239567 3.515749 8.125017 25 C 6.039187 8.263496 2.856005 4.837378 7.312741 26 C 3.643245 4.128041 4.446670 11.409489 4.248031 27 C 3.952119 4.385785 5.226629 11.642116 4.357479 28 C 4.918928 4.777879 6.574988 12.974515 5.004463 29 C 5.552610 4.951071 7.235638 14.029525 5.518920 30 C 5.332184 4.711064 6.699508 13.846436 5.424420 31 C 4.435198 4.291557 5.366326 12.599316 4.814526 32 H 2.100168 2.148739 6.885949 10.973611 1.081388 33 H 3.241929 2.153459 6.144766 12.585953 3.145405 34 H 3.443890 5.363327 2.010192 8.228217 4.680080 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347323 9.004029 3.354551 7.716392 8.599036 37 H 7.700597 9.645747 4.088898 5.638206 8.961928 38 H 8.930878 11.043917 5.844187 3.493940 10.136591 39 H 7.083646 9.357089 4.875633 3.497669 8.213504 40 H 5.453519 7.657762 2.495830 5.652341 6.713956 41 H 3.856478 4.717926 4.988228 10.872143 4.372496 42 H 6.461342 5.622918 8.310417 15.045035 6.277034 43 H 6.113333 5.232334 7.451140 14.734224 6.123192 44 H 3.296974 3.924173 3.825353 10.738997 4.120955 45 H 2.625370 4.224163 2.732716 9.029408 3.830986 46 H 5.624529 7.047695 2.957850 9.607871 6.689420 47 H 6.661498 7.842825 3.453826 10.519048 7.715660 48 H 5.895608 6.772263 4.157423 11.301408 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563971 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515286 1.500155 2.483934 17 C 7.100247 4.665226 4.790986 3.907863 4.701207 18 C 6.752525 4.300294 4.268138 3.664741 4.344841 19 C 10.824855 8.918108 8.954649 8.915428 9.236513 20 C 7.604728 5.292654 5.291704 4.925258 5.461591 21 C 8.635640 6.386920 6.566385 6.147952 6.742718 22 C 9.596793 7.465775 7.634573 7.344875 7.855237 23 C 9.653678 7.627991 7.656015 7.542656 7.914033 24 C 8.744906 6.740533 6.597703 6.588672 6.859732 25 C 7.683104 5.526184 5.331795 5.225054 5.556333 26 C 3.246003 2.521869 1.519405 2.531644 3.014471 27 C 3.883239 3.605630 2.533141 3.606131 3.647277 28 C 4.445689 4.741536 3.805401 4.755036 4.661641 29 C 4.505437 5.089123 4.347359 5.119208 5.140530 30 C 3.956287 4.385211 3.843009 4.429214 4.714279 31 C 3.284799 3.094347 2.554123 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688181 4.728253 5.888664 34 H 4.666404 2.635004 1.925440 2.499082 3.044801 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970111 5.605946 5.843115 4.944191 5.711594 37 H 8.835375 6.575814 6.874485 6.320229 7.015886 38 H 10.448268 8.352273 8.609773 8.280078 8.829041 39 H 9.027943 7.177377 6.926028 7.062040 7.208188 40 H 7.096719 4.991541 4.581049 4.591887 4.798160 41 H 4.367046 3.856999 2.731054 3.843268 3.763801 42 H 5.321659 6.136787 5.430822 6.169833 6.107950 43 H 4.457038 5.054903 4.690578 5.111397 5.450629 44 H 2.659799 1.092136 2.190320 2.686053 4.147528 45 H 3.295713 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191473 2.778790 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798582 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606695 5.693982 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723098 3.010712 2.499012 3.714599 1.404093 22 C 5.977690 4.391883 3.769425 2.450899 2.425881 23 C 6.326917 5.207660 4.269871 1.424114 2.806147 24 C 5.537403 4.951560 3.761030 2.451352 2.425935 25 C 4.153572 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212166 5.755862 10.343488 6.781645 27 C 4.873576 7.236566 6.587199 10.638899 7.431945 28 C 6.124171 8.520644 7.937114 11.989098 8.813137 29 C 6.565298 8.951098 8.559978 13.004779 9.582454 30 C 5.851571 8.152259 7.944984 12.773382 9.095204 31 C 4.507566 6.787436 6.584072 11.507728 7.753432 32 H 7.057047 8.507910 7.740651 10.170740 8.059787 33 H 5.518748 7.246702 7.083313 11.545640 8.085255 34 H 2.499449 4.261481 3.254189 7.163655 3.862320 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489108 1.080449 2.218592 6.601567 2.937629 37 H 4.833328 2.705001 2.725785 4.580502 2.163291 38 H 6.867834 5.049305 4.643882 2.672602 3.409496 39 H 6.178502 5.896209 4.631602 2.673853 3.409480 40 H 3.770205 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166948 6.337468 9.912357 7.000304 42 H 7.629592 10.017275 9.638269 14.034361 10.657042 43 H 6.491891 8.693152 8.630863 13.643546 9.852466 44 H 3.087393 4.704216 4.657571 9.628747 5.810780 45 H 2.635487 3.934291 3.485103 7.940273 4.364389 46 H 2.767035 4.827865 4.182986 8.539183 5.062360 47 H 2.709159 4.544880 4.408954 9.405563 5.572302 48 H 3.437283 5.731458 5.399260 10.211818 6.507890 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953351 6.729251 27 C 8.786545 9.710290 9.469293 8.228963 7.124395 28 C 10.167529 11.096466 10.839084 9.581548 8.497251 29 C 10.895243 11.921838 11.793654 10.595615 9.433061 30 C 10.339413 11.460215 11.492284 10.391081 9.145836 31 C 8.975845 10.115789 10.201884 9.148841 7.875293 32 H 9.038101 9.613051 9.299427 8.348139 7.687468 33 H 9.095378 10.151498 10.316422 9.440589 8.298574 34 H 5.222340 6.105612 5.921186 4.764073 3.572306 35 H 6.809045 8.077984 8.404973 7.536916 6.159678 36 H 2.898208 4.226574 5.274750 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146581 1.084731 2.158726 3.409065 3.873536 39 H 3.872939 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142795 1.084555 41 H 8.376254 9.187216 8.812779 7.516664 6.511050 42 H 11.975129 12.993441 12.840456 11.623785 10.480673 43 H 11.045303 12.216955 12.334991 11.284166 10.008605 44 H 6.800199 7.975521 8.298640 7.513059 6.253806 45 H 5.387975 6.442660 6.650917 5.853922 4.671857 46 H 6.405688 7.389113 7.279693 6.133620 4.911922 47 H 6.747354 7.898613 8.070651 7.123016 5.823596 48 H 7.807943 8.906284 8.912280 7.802886 6.527037 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386708 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390839 0.000000 31 C 1.395059 2.379525 2.720221 2.393701 1.385020 32 H 5.137271 5.033452 5.599909 6.218226 6.294826 33 H 3.331192 4.159330 4.558577 4.299049 3.487304 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001685 4.064696 36 H 7.256385 8.307047 9.583873 9.977578 9.129077 37 H 8.385500 9.232231 10.594553 11.206643 10.528679 38 H 10.114414 10.744327 12.131003 12.924276 12.415008 39 H 8.172408 8.265990 9.571940 10.681428 10.616890 40 H 5.888071 6.165053 7.521653 8.513252 8.321521 41 H 2.148822 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198934 4.239024 45 H 3.452433 4.428801 5.662860 6.124075 5.460021 46 H 3.367959 3.681513 4.792437 5.532288 5.331658 47 H 4.013161 4.697798 5.624834 5.984401 5.466739 48 H 2.673780 3.133151 3.901837 4.280964 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780011 0.000000 33 H 2.916805 4.161133 0.000000 34 H 4.429247 5.317581 5.221536 0.000000 35 H 2.806973 7.024716 4.436371 3.509414 0.000000 36 H 7.768309 9.359245 8.087270 5.301964 5.188678 37 H 9.148131 9.514225 9.191473 5.773453 6.829422 38 H 11.056751 10.465513 10.980440 7.143302 8.951944 39 H 9.446261 8.324568 9.793600 5.017468 8.071792 40 H 7.105983 7.098504 7.729699 2.723036 5.608297 41 H 3.368772 4.893389 4.849420 3.167186 4.476707 42 H 3.388084 6.892950 5.063741 6.928185 6.006459 43 H 2.136554 7.015326 3.761921 6.552818 4.547225 44 H 2.960302 5.170436 2.563783 3.552277 2.465640 45 H 4.145730 4.700554 3.730984 2.411617 3.244076 46 H 4.338787 7.413632 6.377345 2.599428 3.061066 47 H 4.487574 8.574618 6.704551 3.878336 2.513375 48 H 3.170201 7.589856 5.745142 3.689991 2.477416 36 37 38 39 40 36 H 0.000000 37 H 2.232441 0.000000 38 H 4.673301 2.456500 0.000000 39 H 6.324669 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243229 8.933412 10.244653 7.448324 5.499928 42 H 11.038927 12.289242 14.000289 11.671776 9.542826 43 H 9.615556 11.148969 13.137811 11.564774 9.231447 44 H 5.563130 6.821614 8.796147 8.043342 5.808972 45 H 4.830389 5.587912 7.306127 6.369205 4.284217 46 H 5.851981 6.835933 8.407986 6.369389 4.053444 47 H 5.453078 6.920827 8.816594 7.552863 5.192773 48 H 6.739346 8.086654 9.892516 8.071564 5.697270 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523514 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469729 7.181296 6.132354 1.771868 0.000000 46 H 3.478381 6.493975 6.183936 4.677958 4.361586 47 H 4.837100 6.901370 6.074939 4.793386 4.918254 48 H 3.442177 5.181585 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849817976 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000002 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 560. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 560. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2755 402. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000723 -0.000000520 0.000001736 2 9 -0.000001432 0.000000088 0.000001309 3 9 -0.000002777 0.000000755 -0.000000865 4 8 -0.000000401 0.000000178 -0.000000539 5 7 -0.000000667 0.000000051 -0.000000078 6 7 -0.000000104 0.000000148 -0.000000719 7 7 -0.000001066 0.000000016 -0.000000290 8 7 0.000001035 -0.000000327 0.000000256 9 7 0.000003572 -0.000000471 -0.000002067 10 6 -0.000000561 0.000000507 -0.000001008 11 6 -0.000000723 0.000000448 -0.000000072 12 6 -0.000000289 0.000000024 0.000000385 13 6 -0.000000681 0.000000018 0.000000335 14 6 -0.000000341 0.000000037 0.000000606 15 6 -0.000000891 0.000000083 0.000000588 16 6 -0.000000035 -0.000000050 0.000000739 17 6 0.000001316 -0.000000407 0.000001028 18 6 0.000000824 -0.000000256 0.000000573 19 6 0.000003309 -0.000000570 -0.000001471 20 6 0.000001789 -0.000000399 -0.000000139 21 6 0.000002325 -0.000000514 0.000000079 22 6 0.000002771 -0.000000548 -0.000000376 23 6 0.000002683 -0.000000420 -0.000001171 24 6 0.000002113 -0.000000270 -0.000001369 25 6 0.000001570 -0.000000211 -0.000000785 26 6 -0.000001493 0.000000345 0.000000335 27 6 -0.000001597 0.000000411 -0.000000514 28 6 -0.000002438 0.000000719 -0.000000496 29 6 -0.000002782 0.000000568 0.000000334 30 6 -0.000002271 0.000000392 0.000000667 31 6 -0.000001789 0.000000386 0.000000602 32 1 -0.000000632 0.000000319 -0.000001377 33 1 -0.000001093 0.000000126 0.000000627 34 1 -0.000000062 0.000000043 -0.000000318 35 1 -0.000000701 -0.000000000 0.000001223 36 1 0.000001923 -0.000000600 0.000001159 37 1 0.000002640 -0.000000686 0.000000514 38 1 0.000003418 -0.000000716 -0.000000355 39 1 0.000001883 -0.000000154 -0.000001758 40 1 0.000001059 -0.000000090 -0.000000919 41 1 -0.000001446 0.000000397 -0.000000742 42 1 -0.000003257 0.000000689 0.000000221 43 1 -0.000002572 0.000000359 0.000001223 44 1 -0.000000384 -0.000000056 0.000000847 45 1 0.000000265 -0.000000170 0.000000274 46 1 -0.000000638 0.000000098 0.000000146 47 1 -0.000000731 0.000000009 0.000001004 48 1 -0.000001363 0.000000222 0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003572 RMS 0.000001159 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 0.000000059 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 77 78 79 80 81 82 83 84 85 86 87 176 DE= -7.73D-12 DEPred=-1.85D-12 R= 4.17D+00 Trust test= 4.17D+00 RLast= 1.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 Eigenvalues --- 0.00168 0.00219 0.00315 0.00576 0.00626 Eigenvalues --- 0.00700 0.00808 0.00982 0.01291 0.01507 Eigenvalues --- 0.01760 0.01858 0.01893 0.01952 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02164 0.02173 Eigenvalues --- 0.02198 0.02204 0.02207 0.02217 0.02229 Eigenvalues --- 0.02242 0.02250 0.02272 0.02335 0.02442 Eigenvalues --- 0.02657 0.02993 0.03812 0.04382 0.04616 Eigenvalues --- 0.04994 0.05239 0.05282 0.05393 0.05596 Eigenvalues --- 0.05734 0.05846 0.06530 0.06854 0.07098 Eigenvalues --- 0.07806 0.08242 0.08681 0.09147 0.12319 Eigenvalues --- 0.12864 0.14818 0.15170 0.15401 0.15671 Eigenvalues --- 0.15859 0.15909 0.15974 0.15995 0.16011 Eigenvalues --- 0.16030 0.16063 0.16301 0.16429 0.17905 Eigenvalues --- 0.19188 0.19302 0.20419 0.20590 0.21432 Eigenvalues --- 0.21744 0.22200 0.22694 0.23075 0.23419 Eigenvalues --- 0.23577 0.24035 0.24746 0.24908 0.24999 Eigenvalues --- 0.25133 0.25313 0.26077 0.26569 0.27066 Eigenvalues --- 0.28449 0.28864 0.30068 0.30373 0.31174 Eigenvalues --- 0.32440 0.33510 0.34002 0.34333 0.34487 Eigenvalues --- 0.34515 0.34653 0.34772 0.34964 0.35332 Eigenvalues --- 0.35400 0.35464 0.35515 0.35525 0.35545 Eigenvalues --- 0.35909 0.35979 0.36131 0.36880 0.37053 Eigenvalues --- 0.38209 0.39199 0.40433 0.41739 0.42261 Eigenvalues --- 0.42720 0.43201 0.44086 0.45362 0.45707 Eigenvalues --- 0.45990 0.46656 0.47093 0.47250 0.48240 Eigenvalues --- 0.48929 0.49461 0.49642 0.50331 0.50450 Eigenvalues --- 0.51774 0.51883 0.53181 0.54518 0.57161 Eigenvalues --- 0.62159 0.62896 1.28089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.49006218D-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= 1.67809241D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 -0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 -0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 -0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 -0.00000 0.00000 -0.00000 -0.00000 1.98707 A40 2.13953 0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 -0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 -0.00000 0.00000 -0.00000 -0.00000 2.10245 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A51 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A53 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A54 2.09262 0.00000 0.00000 -0.00000 -0.00000 2.09262 A55 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A56 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A57 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A59 2.08829 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0.00000 0.00000 0.00000 -3.13763 D12 -3.03408 -0.00000 0.00000 0.00000 0.00000 -3.03408 D13 0.12438 0.00000 0.00000 0.00000 0.00000 0.12438 D14 -1.35391 0.00000 0.00000 -0.00000 -0.00000 -1.35391 D15 2.79310 0.00000 0.00000 -0.00000 -0.00000 2.79310 D16 0.75411 -0.00000 0.00000 -0.00000 -0.00000 0.75410 D17 1.65460 -0.00000 0.00000 -0.00000 -0.00000 1.65460 D18 -0.48157 0.00000 0.00000 -0.00000 -0.00000 -0.48158 D19 -2.52057 -0.00000 0.00000 -0.00000 -0.00000 -2.52057 D20 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D21 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D22 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D23 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D24 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D25 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D26 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D27 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D28 0.00824 -0.00000 0.00000 -0.00000 -0.00000 0.00824 D29 -3.14094 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -1.02049 D48 0.01566 -0.00000 0.00000 -0.00000 -0.00000 0.01566 D49 -3.09956 -0.00000 0.00000 -0.00000 -0.00000 -3.09956 D50 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 D51 -1.01524 -0.00000 0.00000 -0.00000 -0.00000 -1.01524 D52 -2.07864 -0.00000 0.00000 -0.00000 -0.00000 -2.07864 D53 1.08932 -0.00000 0.00000 -0.00000 -0.00000 1.08932 D54 1.02079 -0.00000 0.00000 0.00000 0.00000 1.02079 D55 3.11785 -0.00000 0.00000 0.00000 0.00000 3.11785 D56 -1.07039 -0.00000 0.00000 0.00000 0.00000 -1.07039 D57 -1.11987 0.00000 0.00000 0.00000 0.00000 -1.11987 D58 0.97719 0.00000 0.00000 0.00000 0.00000 0.97719 D59 3.07214 0.00000 0.00000 0.00000 0.00000 3.07214 D60 3.09148 -0.00000 0.00000 0.00000 0.00000 3.09148 D61 -1.09465 -0.00000 0.00000 0.00000 0.00000 -1.09465 D62 1.00030 -0.00000 0.00000 0.00000 0.00000 1.00030 D63 2.27947 -0.00000 0.00000 -0.00001 -0.00001 2.27946 D64 -0.86686 -0.00000 0.00000 -0.00000 -0.00000 -0.86686 D65 -1.85463 -0.00000 0.00000 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0.00000 0.00313 D84 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D85 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D86 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D87 -3.12735 -0.00000 0.00000 -0.00000 -0.00000 -3.12735 D88 0.00890 -0.00000 0.00000 -0.00000 -0.00000 0.00890 D89 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00416 0.00000 0.00000 0.00000 0.00000 0.00416 D92 -3.13587 0.00000 0.00000 0.00000 0.00000 -3.13587 D93 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D94 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D95 -0.00182 -0.00000 0.00000 -0.00000 -0.00000 -0.00182 D96 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D100 0.00433 -0.00000 0.00000 -0.00000 -0.00000 0.00433 D101 -3.12288 0.00000 0.00000 0.00000 0.00000 -3.12288 D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.966796D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119140 6.732518 2 9 0 -1.803776 10.940491 2.996050 3 9 0 2.389831 9.349993 -0.061223 4 8 0 1.184742 8.320884 4.460774 5 7 0 1.092980 11.284486 4.951488 6 7 0 2.380358 11.051878 5.318093 7 7 0 2.220247 12.969416 4.100023 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539810 3.964044 12.103398 10 6 0 3.003847 12.093694 4.783390 11 6 0 1.024062 12.419382 4.223703 12 6 0 0.045828 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223251 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270194 7.079251 3.493596 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392683 8.099642 18 6 0 -0.862688 7.023909 7.818930 19 6 0 2.790178 4.486662 11.374263 20 6 0 0.071712 6.376194 8.740876 21 6 0 -0.238644 6.219875 10.101289 22 6 0 0.645796 5.601359 10.966849 23 6 0 1.875801 5.122803 10.486940 24 6 0 2.198796 5.276638 9.130308 25 6 0 1.304630 5.896005 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988599 28 6 0 1.342942 9.736414 0.693252 29 6 0 0.407538 10.602375 0.147272 30 6 0 -0.664470 10.996172 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070344 12.227340 4.902233 33 1 0 0.090702 12.798654 3.829353 34 1 0 1.032282 7.882798 5.316705 35 1 0 -2.099169 8.953713 4.149172 36 1 0 -2.714831 7.264422 9.016372 37 1 0 -1.179097 6.595650 10.492203 38 1 0 0.396909 5.487939 12.016531 39 1 0 3.148569 4.907449 8.758162 40 1 0 1.552446 6.009477 7.223281 41 1 0 1.997060 8.581107 2.381976 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421842 11.678350 0.572183 44 1 0 -0.907444 10.855146 5.170799 45 1 0 0.181779 9.945581 6.231837 46 1 0 -0.407541 6.442085 3.701688 47 1 0 -2.179265 6.492770 3.644796 48 1 0 -1.228693 7.381410 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235446 4.791635 0.000000 5 N 5.390529 3.511874 5.527329 3.005355 0.000000 6 N 6.195251 4.786571 5.642123 3.102067 1.358620 7 N 7.521480 4.639833 5.517695 4.776114 2.198799 8 N 2.566950 5.242649 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353236 9.107035 10.522626 10 C 7.371355 5.257157 5.601356 4.200872 2.081944 11 C 6.333110 3.419198 5.444912 4.108492 1.349967 12 C 3.972752 2.954429 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767845 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193254 7.170871 2.972287 4.316165 17 C 1.712778 6.225654 9.545144 5.027331 5.968514 18 C 2.547732 6.283744 8.836649 4.141416 5.495395 19 C 8.185857 11.530428 12.433125 8.066908 9.504889 20 C 3.980545 7.573196 9.575704 4.831141 6.284407 21 C 4.689027 8.672846 10.953683 6.185116 7.344654 22 C 6.064041 9.901534 11.777619 7.072149 8.287489 23 C 6.766773 10.173407 11.375285 6.857110 8.319878 24 C 6.303004 9.258991 10.055494 5.665711 7.401323 25 C 4.991266 7.934452 9.086664 4.519701 6.333494 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772226 3.622122 2.354021 4.941210 4.900572 30 C 6.839014 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287188 6.308312 5.978223 4.876678 3.123476 33 H 6.261985 2.781404 5.684703 4.652531 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316081 6.167301 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089027 6.869033 37 H 4.402770 8.686782 11.475995 6.703902 7.605723 38 H 6.756449 10.767656 12.835862 8.107757 9.165113 39 H 7.133431 9.701816 9.904213 5.828867 7.706024 40 H 4.942601 7.310855 8.057559 3.620670 5.761759 41 H 6.559473 4.515544 2.591270 2.246993 3.837709 42 H 8.803281 4.510667 2.595920 5.984756 5.857769 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722409 2.353769 6.364870 3.362122 2.057698 45 H 3.608891 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762672 5.517311 2.577104 5.221341 47 H 3.561551 4.510442 6.540256 3.914635 5.947736 48 H 4.657980 3.647269 4.821307 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720895 0.000000 9 N 9.880388 12.119900 7.633395 0.000000 10 C 1.326660 1.359378 6.163304 10.952670 0.000000 11 C 2.215242 1.322381 5.802421 11.828411 2.082996 12 C 2.447473 3.601515 3.330018 10.004803 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053286 5.715104 15 C 5.695356 6.873498 3.149658 10.342598 6.713839 16 C 4.969038 6.487230 1.306935 8.894885 6.191882 17 C 6.459073 8.140166 2.311142 7.761824 7.728997 18 C 5.744220 7.660536 1.378913 6.863047 7.061680 19 C 8.941320 11.189124 6.481599 1.169066 10.067382 20 C 6.237573 8.344118 2.458080 5.399326 7.546451 21 C 7.286040 9.360429 3.740119 4.834659 8.561281 22 C 8.038987 10.194139 4.881402 3.513952 9.270706 23 C 7.881972 10.123275 5.089519 2.593180 9.077241 24 C 6.922379 9.191466 4.239566 3.515748 8.125026 25 C 6.039194 8.263503 2.856004 4.837378 7.312747 26 C 3.643246 4.128039 4.446671 11.409489 4.248030 27 C 3.952118 4.385779 5.226629 11.642112 4.357476 28 C 4.918926 4.777872 6.574989 12.974510 5.004459 29 C 5.552609 4.951065 7.235638 14.029523 5.518918 30 C 5.332185 4.711062 6.699509 13.846436 5.424421 31 C 4.435200 4.291558 5.366328 12.599318 4.814528 32 H 2.100168 2.148739 6.885948 10.973619 1.081388 33 H 3.241929 2.153459 6.144770 12.585965 3.145405 34 H 3.443890 5.363325 2.010191 8.228215 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347315 9.004023 3.354551 7.716395 8.599028 37 H 7.700591 9.645745 4.088898 5.638207 8.961923 38 H 8.930877 11.043920 5.844187 3.493942 10.136590 39 H 7.083659 9.357101 4.875632 3.497669 8.213517 40 H 5.453530 7.657771 2.495828 5.652341 6.713965 41 H 3.856476 4.717919 4.988227 10.872138 4.372491 42 H 6.461341 5.622912 8.310417 15.045032 6.277032 43 H 6.113334 5.232334 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825357 10.739007 4.120956 45 H 2.625370 4.224163 2.732720 9.029418 3.830986 46 H 5.624530 7.047694 2.957847 9.607861 6.689420 47 H 6.661498 7.842824 3.453825 10.519041 7.715660 48 H 5.895607 6.772261 4.157421 11.301399 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100245 4.665222 4.790984 3.907863 4.701209 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824865 8.918115 8.954650 8.915427 9.236506 20 C 7.604732 5.292658 5.291704 4.925257 5.461589 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596799 7.465779 7.634574 7.344875 7.855234 23 C 9.653687 7.627998 7.656016 7.542655 7.914028 24 C 8.744916 6.740540 6.597704 6.588670 6.859725 25 C 7.683112 5.526190 5.331796 5.225052 5.556327 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661644 29 C 4.505431 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385210 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888662 34 H 4.666403 2.635005 1.925440 2.499081 3.044800 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970108 5.605941 5.843112 4.944191 5.711596 37 H 8.835376 6.575813 6.874484 6.320231 7.015887 38 H 10.448273 8.352276 8.609773 8.280079 8.829040 39 H 9.027955 7.177387 6.926030 7.062037 7.208179 40 H 7.096727 4.991549 4.581051 4.591884 4.798152 41 H 4.367040 3.856998 2.731054 3.843269 3.763803 42 H 5.321652 6.136785 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168474 4.191475 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269872 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153570 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638896 7.431943 28 C 6.124172 8.520644 7.937114 11.989094 8.813136 29 C 6.565299 8.951098 8.559978 13.004778 9.582454 30 C 5.851572 8.152259 7.944985 12.773383 9.095205 31 C 4.507566 6.787436 6.584072 11.507730 7.753433 32 H 7.057045 8.507903 7.740648 10.170747 8.059786 33 H 5.518749 7.246702 7.083316 11.545651 8.085260 34 H 2.499448 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672602 3.409496 39 H 6.178500 5.896209 4.631602 2.673853 3.409481 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912352 7.000301 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693152 8.630864 13.643548 9.852467 44 H 3.087394 4.704213 4.657573 9.628757 5.810784 45 H 2.635486 3.934285 3.485104 7.940283 4.364393 46 H 2.767035 4.827866 4.182985 8.539174 5.062356 47 H 2.709160 4.544884 4.408955 9.405557 5.572300 48 H 3.437284 5.731460 5.399260 10.211811 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469291 8.228961 7.124394 28 C 10.167528 11.096464 10.839081 9.581545 8.497249 29 C 10.895242 11.921837 11.793653 10.595613 9.433060 30 C 10.339415 11.460216 11.492285 10.391081 9.145836 31 C 8.975847 10.115791 10.201886 9.148842 7.875294 32 H 9.038097 9.613050 9.299432 8.348148 7.687474 33 H 9.095383 10.151505 10.316431 9.440599 8.298581 34 H 5.222337 6.105610 5.921185 4.764073 3.572306 35 H 6.809047 8.077985 8.404973 7.536915 6.159677 36 H 2.898210 4.226577 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187212 8.812775 7.516661 6.511047 42 H 11.975128 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800203 7.975527 8.298649 7.513067 6.253814 45 H 5.387977 6.442664 6.650925 5.853932 4.671866 46 H 6.405685 7.389108 7.279685 6.133610 4.911913 47 H 6.747354 7.898611 8.070645 7.123008 5.823589 48 H 7.807942 8.906281 8.912274 7.802878 6.527030 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137271 5.033450 5.599907 6.218225 6.294827 33 H 3.331188 4.159323 4.558569 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385500 9.232230 10.594552 11.206643 10.528680 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172409 8.265987 9.571936 10.681426 10.616890 40 H 5.888071 6.165052 7.521651 8.513250 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367960 3.681516 4.792440 5.532290 5.331660 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133152 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317580 5.221536 0.000000 35 H 2.806974 7.024716 4.436371 3.509413 0.000000 36 H 7.768308 9.359236 8.087269 5.301960 5.188678 37 H 9.148132 9.514218 9.191476 5.773450 6.829424 38 H 11.056753 10.465510 10.980447 7.143299 8.951946 39 H 9.446262 8.324582 9.793612 5.017469 8.071790 40 H 7.105984 7.098514 7.729707 2.723038 5.608294 41 H 3.368773 4.893385 4.849413 3.167185 4.476708 42 H 3.388084 6.892948 5.063732 6.928185 6.006461 43 H 2.136554 7.015328 3.761918 6.552818 4.547227 44 H 2.960302 5.170437 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338788 7.413632 6.377344 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170200 7.589855 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232445 0.000000 38 H 4.673304 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933409 10.244648 7.448320 5.499926 42 H 11.038927 12.289242 14.000288 11.671773 9.542824 43 H 9.615556 11.148971 13.137814 11.564774 9.231447 44 H 5.563127 6.821616 8.796153 8.043352 5.808980 45 H 4.830383 5.587910 7.306131 6.369218 4.284228 46 H 5.851982 6.835933 8.407982 6.369377 4.053433 47 H 5.453083 6.920831 8.816593 7.552852 5.192764 48 H 6.739348 8.086655 9.892513 8.071553 5.697261 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493978 6.183937 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793385 4.918254 48 H 3.442179 5.181587 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850177886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000003 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3130 1567. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000869 -0.000000491 0.000001690 2 9 -0.000001438 0.000000154 0.000001381 3 9 -0.000002761 0.000000783 -0.000000867 4 8 -0.000000397 0.000000198 -0.000000534 5 7 -0.000000763 0.000000168 -0.000000100 6 7 0.000000035 -0.000000008 -0.000000503 7 7 -0.000001033 0.000000100 -0.000000286 8 7 0.000000959 -0.000000314 0.000000266 9 7 0.000003591 -0.000000510 -0.000002008 10 6 -0.000000779 0.000000554 -0.000001131 11 6 -0.000000619 0.000000386 0.000000037 12 6 -0.000000264 -0.000000127 0.000000207 13 6 -0.000000593 0.000000131 0.000000212 14 6 -0.000000428 -0.000000073 0.000000644 15 6 -0.000000824 0.000000109 0.000000643 16 6 -0.000000191 0.000000021 0.000000652 17 6 0.000001406 -0.000000473 0.000000874 18 6 0.000000779 -0.000000277 0.000000752 19 6 0.000003067 -0.000000365 -0.000001773 20 6 0.000001736 -0.000000351 -0.000000067 21 6 0.000002485 -0.000000604 0.000000129 22 6 0.000002958 -0.000000582 -0.000000568 23 6 0.000002678 -0.000000433 -0.000001030 24 6 0.000002026 -0.000000285 -0.000001154 25 6 0.000001702 -0.000000315 -0.000000765 26 6 -0.000001483 0.000000269 0.000000304 27 6 -0.000001582 0.000000383 -0.000000430 28 6 -0.000002477 0.000000677 -0.000000492 29 6 -0.000002783 0.000000578 0.000000283 30 6 -0.000002233 0.000000346 0.000000675 31 6 -0.000001734 0.000000355 0.000000580 32 1 -0.000000574 0.000000301 -0.000001398 33 1 -0.000001181 0.000000132 0.000000574 34 1 -0.000000071 0.000000020 -0.000000318 35 1 -0.000000702 -0.000000021 0.000001226 36 1 0.000001912 -0.000000617 0.000001236 37 1 0.000002572 -0.000000665 0.000000504 38 1 0.000003406 -0.000000710 -0.000000395 39 1 0.000001883 -0.000000135 -0.000001772 40 1 0.000001048 -0.000000086 -0.000000920 41 1 -0.000001481 0.000000456 -0.000000768 42 1 -0.000003255 0.000000692 0.000000225 43 1 -0.000002615 0.000000396 0.000001219 44 1 -0.000000341 -0.000000033 0.000000851 45 1 0.000000287 -0.000000102 0.000000355 46 1 -0.000000669 0.000000139 0.000000153 47 1 -0.000000751 -0.000000005 0.000001012 48 1 -0.000001373 0.000000235 0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003591 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000058 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 78 79 80 81 82 83 84 85 86 87 177 DE= -1.41D-11 DEPred=-1.97D-12 R= 7.17D+00 Trust test= 7.17D+00 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 1 Eigenvalues --- 0.00168 0.00220 0.00311 0.00576 0.00627 Eigenvalues --- 0.00701 0.00808 0.00987 0.01303 0.01506 Eigenvalues --- 0.01759 0.01858 0.01893 0.01954 0.01991 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02204 0.02207 0.02217 0.02229 Eigenvalues --- 0.02242 0.02250 0.02271 0.02336 0.02441 Eigenvalues --- 0.02660 0.02993 0.03808 0.04379 0.04615 Eigenvalues --- 0.04995 0.05239 0.05280 0.05396 0.05597 Eigenvalues --- 0.05732 0.05845 0.06524 0.06877 0.07081 Eigenvalues --- 0.07806 0.08237 0.08682 0.09149 0.12321 Eigenvalues --- 0.12852 0.14812 0.15149 0.15404 0.15669 Eigenvalues --- 0.15855 0.15906 0.15975 0.15996 0.16011 Eigenvalues --- 0.16028 0.16063 0.16303 0.16430 0.17886 Eigenvalues --- 0.19178 0.19304 0.20388 0.20593 0.21442 Eigenvalues --- 0.21744 0.22198 0.22694 0.23076 0.23409 Eigenvalues --- 0.23582 0.24034 0.24736 0.24902 0.24990 Eigenvalues --- 0.25127 0.25337 0.26051 0.26576 0.27093 Eigenvalues --- 0.28435 0.28906 0.30113 0.30374 0.31126 Eigenvalues --- 0.32425 0.33515 0.33907 0.34422 0.34487 Eigenvalues --- 0.34548 0.34719 0.34798 0.34953 0.35334 Eigenvalues --- 0.35403 0.35459 0.35517 0.35524 0.35546 Eigenvalues --- 0.35963 0.35990 0.36113 0.36877 0.37052 Eigenvalues --- 0.38224 0.39212 0.40406 0.41812 0.42285 Eigenvalues --- 0.42749 0.43196 0.44066 0.45346 0.45633 Eigenvalues --- 0.45930 0.46656 0.47093 0.47253 0.48228 Eigenvalues --- 0.48910 0.49427 0.49637 0.49934 0.50436 Eigenvalues --- 0.51801 0.51874 0.53181 0.54525 0.57145 Eigenvalues --- 0.62146 0.62902 1.28084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.11166297D-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= 1.67519772D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76613 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 0.00000 0.00000 -0.00000 -0.00000 1.92616 A23 1.86419 0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 -0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 -0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 -0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 -0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 -0.00000 0.00000 -0.00000 -0.00000 1.98707 A40 2.13953 0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 -0.00000 0.00000 -0.00000 -0.00000 2.10245 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 0.00000 0.00000 0.00000 0.00000 2.09263 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A57 2.09630 -0.00000 0.00000 -0.00000 -0.00000 2.09630 A58 2.09860 -0.00000 0.00000 0.00000 0.00000 2.09860 A59 2.08829 0.00000 0.00000 0.00000 0.00000 2.08829 A60 2.09317 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 0.00000 0.00000 -0.00000 -0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 0.00000 0.00000 -0.00000 -0.00000 2.13551 A68 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 -0.00000 0.00000 0.00000 0.00000 2.12065 A78 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 0.00000 0.00000 0.00000 0.00000 2.12053 A80 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A81 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A82 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 A83 2.15122 -0.00000 0.00000 0.00000 0.00000 2.15122 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12077 -0.00000 0.00000 -0.00000 -0.00000 -3.12078 D5 1.21597 -0.00000 0.00000 0.00000 0.00000 1.21597 D6 -0.88240 0.00000 0.00000 0.00000 0.00000 -0.88239 D7 -2.97685 0.00000 0.00000 0.00000 0.00000 -2.97685 D8 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D9 3.04117 -0.00000 0.00000 -0.00000 -0.00000 3.04117 D10 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.662400D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890275 8.119142 6.732517 2 9 0 -1.803771 10.940495 2.996054 3 9 0 2.389828 9.349992 -0.061227 4 8 0 1.184744 8.320881 4.460773 5 7 0 1.092981 11.284485 4.951489 6 7 0 2.380361 11.051877 5.318089 7 7 0 2.220243 12.969419 4.100024 8 7 0 -0.463667 7.306938 6.529714 9 7 0 3.539808 3.964048 12.103401 10 6 0 3.003847 12.093696 4.783386 11 6 0 1.024060 12.419383 4.223707 12 6 0 0.045831 10.324105 5.215892 13 6 0 0.056655 9.131726 4.223250 14 6 0 -1.257233 8.303653 4.407636 15 6 0 -1.270193 7.079250 3.493595 16 6 0 -1.411892 7.883538 5.839436 17 6 0 -2.157583 7.392684 8.099641 18 6 0 -0.862689 7.023908 7.818929 19 6 0 2.790178 4.486665 11.374265 20 6 0 0.071711 6.376193 8.740876 21 6 0 -0.238646 6.219873 10.101288 22 6 0 0.645794 5.601358 10.966850 23 6 0 1.875801 5.122804 10.486941 24 6 0 2.198796 5.276640 9.130310 25 6 0 1.304630 5.896005 8.273030 26 6 0 0.169397 9.633573 2.793554 27 6 0 1.243580 9.251476 1.988597 28 6 0 1.342940 9.736414 0.693250 29 6 0 0.407536 10.602376 0.147272 30 6 0 -0.664469 10.996175 0.941097 31 6 0 -0.760943 10.509901 2.234352 32 1 0 4.070344 12.227342 4.902224 33 1 0 0.090697 12.798655 3.829360 34 1 0 1.032282 7.882793 5.316702 35 1 0 -2.099168 8.953713 4.149171 36 1 0 -2.714831 7.264424 9.016371 37 1 0 -1.179100 6.595646 10.492202 38 1 0 0.396906 5.487938 12.016531 39 1 0 3.148571 4.907453 8.758164 40 1 0 1.552447 6.009478 7.223282 41 1 0 1.997059 8.581104 2.381973 42 1 0 0.521070 10.960455 -0.869283 43 1 0 -1.421840 11.678355 0.572187 44 1 0 -0.907441 10.855143 5.170803 45 1 0 0.181785 9.945577 6.231838 46 1 0 -0.407541 6.442084 3.701688 47 1 0 -2.179265 6.492770 3.644795 48 1 0 -1.228691 7.381410 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806421 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669829 4.235446 4.791636 0.000000 5 N 5.390527 3.511869 5.527332 3.005357 0.000000 6 N 6.195252 4.786566 5.642122 3.102069 1.358620 7 N 7.521476 4.639824 5.517701 4.776118 2.198799 8 N 2.566949 5.242649 7.467061 2.832994 4.553550 9 N 9.351854 12.655767 13.353241 9.107036 10.522624 10 C 7.371354 5.257149 5.601358 4.200875 2.081944 11 C 6.333105 3.419191 5.444919 4.108496 1.349967 12 C 3.972749 2.954428 5.855869 2.424920 1.445254 13 C 4.000768 2.870338 4.883450 1.409422 2.497734 14 C 2.847094 3.040429 5.862305 2.442615 3.834663 15 C 3.767846 3.929563 5.584691 2.916126 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316164 17 C 1.712777 6.225653 9.545144 5.027332 5.968512 18 C 2.547732 6.283743 8.836651 4.141417 5.495395 19 C 8.185857 11.530425 12.433129 8.066908 9.504887 20 C 3.980545 7.573194 9.575707 4.831143 6.284407 21 C 4.689027 8.672845 10.953686 6.185118 7.344654 22 C 6.064041 9.901532 11.777622 7.072150 8.287488 23 C 6.766773 10.173405 11.375289 6.857111 8.319876 24 C 6.303004 9.258990 10.055498 5.665711 7.401322 25 C 4.991266 7.934451 9.086667 4.519701 6.333493 26 C 5.212536 2.375383 3.627741 2.352383 2.869704 27 C 6.393412 3.626859 2.350610 2.642182 3.596462 28 C 7.550393 4.080994 1.347045 4.027777 4.537798 29 C 7.772224 3.622122 2.354021 4.941210 4.900572 30 C 6.839012 2.350311 3.611551 4.792171 4.388052 31 C 5.521166 1.361283 4.067239 3.678921 3.379326 32 H 8.287189 6.308303 5.978221 4.876680 3.123476 33 H 6.261977 2.781396 5.684712 4.652535 2.134586 34 H 4.176943 4.772646 5.737397 0.973540 3.421779 35 H 2.827727 2.316083 6.167298 3.358816 4.033115 36 H 2.444854 7.112507 10.621202 6.089028 6.869031 37 H 4.402770 8.686781 11.475998 6.703904 7.605725 38 H 6.756449 10.767654 12.835866 8.107758 9.165113 39 H 7.133432 9.701815 9.904217 5.828866 7.706021 40 H 4.942601 7.310854 8.057562 3.620669 5.761757 41 H 6.559473 4.515544 2.591270 2.246994 3.837713 42 H 8.803278 4.510667 2.595920 5.984756 5.857770 43 H 7.264569 2.562312 4.511242 5.760904 5.065348 44 H 3.722403 2.353768 6.364872 3.362122 2.057698 45 H 3.608891 3.924613 6.695733 2.604273 2.064520 46 H 4.261739 4.762676 5.517311 2.577102 5.221342 47 H 3.561552 4.510446 6.540254 3.914634 5.947737 48 H 4.657981 3.647275 4.821305 3.282497 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856037 6.720896 0.000000 9 N 9.880390 12.119901 7.633396 0.000000 10 C 1.326660 1.359378 6.163308 10.952674 0.000000 11 C 2.215242 1.322381 5.802421 11.828410 2.082995 12 C 2.447473 3.601515 3.330017 10.004799 3.473956 13 C 3.207065 4.407288 2.986697 10.046594 4.215799 14 C 4.649059 5.827249 2.475156 10.053287 5.715104 15 C 5.695356 6.873499 3.149657 10.342599 6.713839 16 C 4.969040 6.487229 1.306935 8.894886 6.191883 17 C 6.459076 8.140164 2.311142 7.761824 7.728999 18 C 5.744224 7.660537 1.378913 6.863047 7.061683 19 C 8.941322 11.189125 6.481599 1.169066 10.067386 20 C 6.237577 8.344119 2.458080 5.399325 7.546456 21 C 7.286045 9.360431 3.740119 4.834658 8.561287 22 C 8.038991 10.194140 4.881402 3.513951 9.270711 23 C 7.881975 10.123276 5.089519 2.593180 9.077244 24 C 6.922381 9.191467 4.239566 3.515749 8.125029 25 C 6.039196 8.263504 2.856004 4.837378 7.312751 26 C 3.643244 4.128039 4.446672 11.409489 4.248028 27 C 3.952118 4.385783 5.226630 11.642115 4.357476 28 C 4.918925 4.777875 6.574990 12.974514 5.004458 29 C 5.552606 4.951065 7.235639 14.029525 5.518914 30 C 5.332180 4.711058 6.699509 13.846437 5.424415 31 C 4.435196 4.291553 5.366328 12.599317 4.814522 32 H 2.100168 2.148738 6.885953 10.973626 1.081388 33 H 3.241929 2.153459 6.144768 12.585961 3.145405 34 H 3.443895 5.363330 2.010192 8.228216 4.680085 35 H 5.082798 5.897933 3.324713 10.952835 6.025153 36 H 7.347317 9.004021 3.354551 7.716395 8.599029 37 H 7.700598 9.645747 4.088899 5.638206 8.961929 38 H 8.930882 11.043921 5.844187 3.493940 10.136596 39 H 7.083659 9.357102 4.875632 3.497669 8.213519 40 H 5.453530 7.657771 2.495828 5.652341 6.713968 41 H 3.856478 4.717925 4.988229 10.872141 4.372495 42 H 6.461338 5.622912 8.310418 15.045034 6.277028 43 H 6.113329 5.232328 7.451141 14.734225 6.123186 44 H 3.296974 3.924174 3.825353 10.739001 4.120956 45 H 2.625371 4.224163 2.732719 9.029412 3.830987 46 H 5.624530 7.047696 2.957846 9.607863 6.689421 47 H 6.661498 7.842824 3.453824 10.519043 7.715660 48 H 5.895606 6.772261 4.157421 11.301401 6.752252 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910349 2.515285 1.500156 2.483934 17 C 7.100241 4.665220 4.790984 3.907863 4.701209 18 C 6.752526 4.300293 4.268138 3.664742 4.344841 19 C 10.824863 8.918111 8.954650 8.915427 9.236507 20 C 7.604731 5.292656 5.291704 4.925258 5.461589 21 C 8.635642 6.386920 6.566386 6.147953 6.742717 22 C 9.596797 7.465776 7.634574 7.344875 7.855234 23 C 9.653685 7.627994 7.656016 7.542655 7.914029 24 C 8.744915 6.740536 6.597703 6.588671 6.859726 25 C 7.683111 5.526187 5.331796 5.225053 5.556328 26 C 3.246002 2.521869 1.519405 2.531644 3.014472 27 C 3.883239 3.605630 2.533142 3.606132 3.647278 28 C 4.445688 4.741536 3.805401 4.755037 4.661643 29 C 4.505434 5.089123 4.347359 5.119208 5.140532 30 C 3.956283 4.385211 3.843009 4.429215 4.714281 31 C 3.284797 3.094347 2.554124 3.136399 3.689769 32 H 3.126838 4.462892 5.114054 6.634985 7.550392 33 H 1.081907 2.836878 3.688181 4.728251 5.888663 34 H 4.666407 2.635005 1.925440 2.499081 3.044798 35 H 4.665937 2.759871 2.164427 1.094640 2.151881 36 H 7.970103 5.605939 5.843112 4.944191 5.711596 37 H 8.835375 6.575813 6.874485 6.320232 7.015887 38 H 10.448271 8.352274 8.609773 8.280079 8.829040 39 H 9.027954 7.177382 6.926029 7.062038 7.208180 40 H 7.096726 4.991545 4.581050 4.591884 4.798153 41 H 4.367047 3.856999 2.731054 3.843268 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107952 43 H 4.457034 5.054903 4.690579 5.111397 5.450632 44 H 2.659800 1.092136 2.190320 2.686052 4.147527 45 H 3.295714 1.092663 2.170815 2.845065 4.221616 46 H 6.168475 4.191473 2.778791 2.164666 1.092452 47 H 6.761743 4.700907 3.506855 2.170568 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010714 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326917 5.207662 4.269872 1.424114 2.806148 24 C 5.537403 4.951561 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212164 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587200 10.638898 7.431945 28 C 6.124172 8.520644 7.937115 11.989097 8.813138 29 C 6.565298 8.951097 8.559979 13.004779 9.582455 30 C 5.851571 8.152257 7.944985 12.773382 9.095205 31 C 4.507566 6.787434 6.584072 11.507730 7.753433 32 H 7.057047 8.507907 7.740653 10.170753 8.059793 33 H 5.518746 7.246695 7.083312 11.545647 8.085256 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326680 9.801133 5.695620 36 H 3.489107 1.080449 2.218591 6.601570 2.937630 37 H 4.833330 2.705003 2.725786 4.580502 2.163291 38 H 6.867835 5.049307 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631603 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905263 7.166947 6.337469 9.912355 7.000304 42 H 7.629592 10.017274 9.638269 14.034360 10.657042 43 H 6.491891 8.693150 8.630864 13.643547 9.852467 44 H 3.087390 4.704208 4.657568 9.628750 5.810779 45 H 2.635487 3.934285 3.485102 7.940277 4.364390 46 H 2.767035 4.827865 4.182984 8.539175 5.062356 47 H 2.709160 4.544884 4.408955 9.405558 5.572300 48 H 3.437284 5.731461 5.399260 10.211812 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953351 6.729251 27 C 8.786545 9.710290 9.469292 8.228962 7.124396 28 C 10.167530 11.096466 10.839083 9.581547 8.497251 29 C 10.895243 11.921837 11.793654 10.595614 9.433061 30 C 10.339415 11.460216 11.492284 10.391081 9.145836 31 C 8.975847 10.115791 10.201885 9.148842 7.875294 32 H 9.038105 9.613058 9.299438 8.348153 7.687479 33 H 9.095379 10.151500 10.316427 9.440596 8.298578 34 H 5.222339 6.105611 5.921186 4.764073 3.572307 35 H 6.809047 8.077985 8.404973 7.536916 6.159678 36 H 2.898211 4.226577 5.274752 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146581 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376253 9.187215 8.812778 7.516663 6.511050 42 H 11.975129 12.993441 12.840455 11.623785 10.480673 43 H 11.045304 12.216956 12.334992 11.284167 10.008606 44 H 6.800198 7.975522 8.298643 7.513061 6.253808 45 H 5.387976 6.442661 6.650920 5.853926 4.671861 46 H 6.405684 7.389108 7.279685 6.133611 4.911914 47 H 6.747354 7.898612 8.070646 7.123009 5.823591 48 H 7.807942 8.906281 8.912274 7.802879 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137268 5.033448 5.599904 6.218219 6.294820 33 H 3.331191 4.159330 4.558577 4.299047 3.487302 34 H 3.189996 3.604750 4.990865 5.874474 5.631876 35 H 2.728790 3.991329 4.940052 5.001685 4.064696 36 H 7.256383 8.307046 9.583871 9.977576 9.129075 37 H 8.385501 9.232232 10.594554 11.206644 10.528680 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172409 8.265989 9.571939 10.681427 10.616890 40 H 5.888071 6.165053 7.521653 8.513251 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911606 3.407360 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881515 4.162340 5.134613 5.198935 4.239026 45 H 3.452433 4.428801 5.662860 6.124075 5.460022 46 H 3.367961 3.681516 4.792441 5.532292 5.331662 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133150 3.901837 4.280965 3.955185 31 32 33 34 35 31 C 0.000000 32 H 5.780007 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317586 5.221538 0.000000 35 H 2.806973 7.024714 4.436368 3.509413 0.000000 36 H 7.768306 9.359239 8.087260 5.301961 5.188678 37 H 9.148133 9.514227 9.191472 5.773453 6.829425 38 H 11.056752 10.465519 10.980443 7.143301 8.951947 39 H 9.446261 8.324585 9.793609 5.017469 8.071791 40 H 7.105984 7.098518 7.729705 2.723037 5.608295 41 H 3.368773 4.893387 4.849421 3.167186 4.476707 42 H 3.388084 6.892942 5.063739 6.928185 6.006458 43 H 2.136554 7.015319 3.761917 6.552818 4.547225 44 H 2.960303 5.170436 2.563784 3.552277 2.465639 45 H 4.145731 4.700555 3.730984 2.411617 3.244077 46 H 4.338791 7.413633 6.377345 2.599424 3.061066 47 H 4.487575 8.574617 6.704549 3.878334 2.513375 48 H 3.170203 7.589853 5.745142 3.689987 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673304 2.456500 0.000000 39 H 6.324671 4.958388 4.304135 0.000000 40 H 4.795802 4.300091 4.958076 2.473446 0.000000 41 H 8.243228 8.933412 10.244652 7.448323 5.499928 42 H 11.038925 12.289242 14.000288 11.671775 9.542825 43 H 9.615553 11.148970 13.137813 11.564774 9.231447 44 H 5.563121 6.821612 8.796147 8.043346 5.808974 45 H 4.830382 5.587911 7.306128 6.369211 4.284222 46 H 5.851982 6.835932 8.407982 6.369378 4.053434 47 H 5.453083 6.920831 8.816593 7.552854 5.192765 48 H 6.739349 8.086655 9.892514 8.071554 5.697262 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624386 6.207606 4.699952 0.000000 45 H 4.469728 7.181296 6.132355 1.771868 0.000000 46 H 3.478384 6.493979 6.183940 4.677957 4.361585 47 H 4.837101 6.901371 6.074940 4.793384 4.918254 48 H 3.442176 5.181587 4.690906 4.427829 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420622 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849913142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2262 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1275 225. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000558 -0.000000369 0.000001436 2 9 -0.000001316 0.000000044 0.000001247 3 9 -0.000002703 0.000000738 -0.000000937 4 8 -0.000000510 0.000000161 -0.000000382 5 7 -0.000000404 0.000000168 -0.000000121 6 7 -0.000000372 0.000000221 -0.000000809 7 7 -0.000000987 0.000000373 -0.000000501 8 7 0.000000497 -0.000000089 0.000000172 9 7 0.000003529 -0.000000442 -0.000002111 10 6 -0.000000527 0.000000167 -0.000000792 11 6 -0.000001059 0.000000058 0.000000127 12 6 -0.000000198 0.000000041 0.000000443 13 6 -0.000000713 0.000000145 0.000000204 14 6 -0.000000472 0.000000030 0.000000786 15 6 -0.000000872 0.000000066 0.000000587 16 6 0.000000393 -0.000000261 0.000000884 17 6 0.000001416 -0.000000458 0.000001092 18 6 0.000001434 -0.000000428 0.000000366 19 6 0.000003421 -0.000000644 -0.000001353 20 6 0.000001767 -0.000000380 -0.000000197 21 6 0.000002379 -0.000000504 -0.000000092 22 6 0.000002709 -0.000000518 -0.000000375 23 6 0.000002655 -0.000000406 -0.000001197 24 6 0.000002039 -0.000000206 -0.000001493 25 6 0.000001451 -0.000000161 -0.000000774 26 6 -0.000001360 0.000000324 0.000000184 27 6 -0.000001828 0.000000471 -0.000000287 28 6 -0.000002365 0.000000589 -0.000000320 29 6 -0.000002708 0.000000589 0.000000163 30 6 -0.000002450 0.000000444 0.000000818 31 6 -0.000001694 0.000000208 0.000000827 32 1 -0.000000517 0.000000372 -0.000001382 33 1 -0.000001066 0.000000161 0.000000619 34 1 0.000000023 0.000000096 -0.000000458 35 1 -0.000000644 -0.000000068 0.000001238 36 1 0.000001760 -0.000000638 0.000001442 37 1 0.000002591 -0.000000671 0.000000527 38 1 0.000003420 -0.000000727 -0.000000307 39 1 0.000001900 -0.000000165 -0.000001747 40 1 0.000001046 -0.000000113 -0.000000802 41 1 -0.000001513 0.000000472 -0.000000803 42 1 -0.000003247 0.000000719 0.000000136 43 1 -0.000002614 0.000000405 0.000001187 44 1 -0.000000297 -0.000000087 0.000000866 45 1 0.000000230 -0.000000071 0.000000126 46 1 -0.000000714 0.000000142 0.000000119 47 1 -0.000000694 0.000000007 0.000000981 48 1 -0.000001371 0.000000191 0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003529 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000046 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 79 80 81 82 83 84 85 86 87 178 DE= 3.59D-11 DEPred=-1.66D-12 R=-2.16D+01 Trust test=-2.16D+01 RLast= 1.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 1 Eigenvalues --- 0.00168 0.00219 0.00316 0.00576 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01293 0.01507 Eigenvalues --- 0.01759 0.01858 0.01893 0.01953 0.01988 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02204 0.02207 0.02217 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02334 0.02441 Eigenvalues --- 0.02656 0.02993 0.03810 0.04382 0.04617 Eigenvalues --- 0.04994 0.05237 0.05281 0.05397 0.05598 Eigenvalues --- 0.05731 0.05845 0.06527 0.06873 0.07094 Eigenvalues --- 0.07803 0.08239 0.08684 0.09145 0.12320 Eigenvalues --- 0.12851 0.14800 0.15131 0.15407 0.15672 Eigenvalues --- 0.15854 0.15903 0.15975 0.15995 0.16010 Eigenvalues --- 0.16028 0.16063 0.16302 0.16429 0.17900 Eigenvalues --- 0.19206 0.19304 0.20414 0.20591 0.21453 Eigenvalues --- 0.21735 0.22202 0.22699 0.23075 0.23409 Eigenvalues --- 0.23579 0.24017 0.24735 0.24903 0.24987 Eigenvalues --- 0.25133 0.25340 0.26048 0.26566 0.27076 Eigenvalues --- 0.28415 0.28928 0.30133 0.30404 0.31127 Eigenvalues --- 0.32419 0.33534 0.33835 0.34431 0.34483 Eigenvalues --- 0.34564 0.34720 0.34808 0.34962 0.35330 Eigenvalues --- 0.35400 0.35469 0.35515 0.35523 0.35547 Eigenvalues --- 0.35969 0.36000 0.36124 0.36878 0.37056 Eigenvalues --- 0.38246 0.39223 0.40477 0.41696 0.42272 Eigenvalues --- 0.42776 0.43128 0.44046 0.45352 0.45637 Eigenvalues --- 0.45875 0.46656 0.47099 0.47254 0.48216 Eigenvalues --- 0.48921 0.49471 0.49644 0.49880 0.50435 Eigenvalues --- 0.51806 0.51849 0.53168 0.54522 0.57162 Eigenvalues --- 0.62150 0.62972 1.28091 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.45736637D-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= 1.67842755D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000306 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 -0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76613 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.240229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119139 6.732518 2 9 0 -1.803775 10.940491 2.996051 3 9 0 2.389831 9.349993 -0.061224 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092980 11.284485 4.951489 6 7 0 2.380358 11.051877 5.318093 7 7 0 2.220247 12.969416 4.100024 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539810 3.964045 12.103398 10 6 0 3.003847 12.093694 4.783390 11 6 0 1.024063 12.419382 4.223703 12 6 0 0.045828 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223251 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270194 7.079251 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392683 8.099642 18 6 0 -0.862688 7.023908 7.818930 19 6 0 2.790179 4.486663 11.374263 20 6 0 0.071712 6.376194 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645796 5.601359 10.966849 23 6 0 1.875801 5.122803 10.486940 24 6 0 2.198796 5.276639 9.130308 25 6 0 1.304630 5.896005 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988599 28 6 0 1.342942 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996172 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070344 12.227340 4.902233 33 1 0 0.090702 12.798654 3.829353 34 1 0 1.032282 7.882798 5.316704 35 1 0 -2.099169 8.953713 4.149172 36 1 0 -2.714830 7.264422 9.016372 37 1 0 -1.179098 6.595649 10.492202 38 1 0 0.396908 5.487939 12.016531 39 1 0 3.148570 4.907450 8.758162 40 1 0 1.552446 6.009477 7.223281 41 1 0 1.997060 8.581107 2.381976 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421842 11.678350 0.572183 44 1 0 -0.907443 10.855146 5.170799 45 1 0 0.181780 9.945581 6.231837 46 1 0 -0.407541 6.442085 3.701687 47 1 0 -2.179265 6.492770 3.644796 48 1 0 -1.228693 7.381411 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390529 3.511874 5.527329 3.005355 0.000000 6 N 6.195251 4.786571 5.642123 3.102067 1.358620 7 N 7.521480 4.639833 5.517695 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353236 9.107035 10.522625 10 C 7.371355 5.257157 5.601357 4.200872 2.081944 11 C 6.333110 3.419198 5.444912 4.108493 1.349967 12 C 3.972752 2.954429 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883450 1.409422 2.497733 14 C 2.847094 3.040427 5.862306 2.442615 3.834663 15 C 3.767845 3.929560 5.584692 2.916127 5.039250 16 C 1.743193 4.193254 7.170871 2.972288 4.316165 17 C 1.712777 6.225654 9.545143 5.027331 5.968513 18 C 2.547732 6.283743 8.836649 4.141416 5.495395 19 C 8.185857 11.530428 12.433126 8.066908 9.504889 20 C 3.980545 7.573195 9.575704 4.831141 6.284407 21 C 4.689027 8.672846 10.953683 6.185116 7.344653 22 C 6.064040 9.901533 11.777619 7.072149 8.287488 23 C 6.766773 10.173407 11.375285 6.857110 8.319877 24 C 6.303004 9.258991 10.055494 5.665711 7.401323 25 C 4.991266 7.934452 9.086664 4.519701 6.333494 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537796 29 C 7.772226 3.622122 2.354021 4.941210 4.900572 30 C 6.839014 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287188 6.308311 5.978223 4.876678 3.123476 33 H 6.261985 2.781404 5.684703 4.652532 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316082 6.167300 3.358816 4.033116 36 H 2.444855 7.112509 10.621201 6.089027 6.869032 37 H 4.402770 8.686781 11.475995 6.703902 7.605723 38 H 6.756448 10.767656 12.835862 8.107757 9.165113 39 H 7.133431 9.701816 9.904213 5.828867 7.706023 40 H 4.942601 7.310855 8.057559 3.620669 5.761758 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803280 4.510667 2.595920 5.984756 5.857770 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722408 2.353769 6.364870 3.362122 2.057698 45 H 3.608891 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762672 5.517310 2.577103 5.221341 47 H 3.561550 4.510442 6.540256 3.914635 5.947737 48 H 4.657980 3.647269 4.821308 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880388 12.119900 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952670 0.000000 11 C 2.215242 1.322381 5.802421 11.828411 2.082996 12 C 2.447473 3.601515 3.330018 10.004803 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342599 6.713839 16 C 4.969038 6.487229 1.306935 8.894886 6.191882 17 C 6.459073 8.140165 2.311142 7.761824 7.728997 18 C 5.744220 7.660536 1.378913 6.863048 7.061680 19 C 8.941319 11.189123 6.481599 1.169066 10.067382 20 C 6.237572 8.344117 2.458080 5.399326 7.546451 21 C 7.286040 9.360429 3.740119 4.834659 8.561281 22 C 8.038986 10.194138 4.881402 3.513952 9.270706 23 C 7.881972 10.123274 5.089519 2.593180 9.077240 24 C 6.922378 9.191465 4.239566 3.515749 8.125025 25 C 6.039193 8.263502 2.856004 4.837379 7.312747 26 C 3.643246 4.128039 4.446671 11.409489 4.248030 27 C 3.952118 4.385779 5.226629 11.642113 4.357476 28 C 4.918926 4.777872 6.574988 12.974511 5.004459 29 C 5.552609 4.951065 7.235638 14.029523 5.518918 30 C 5.332185 4.711063 6.699509 13.846437 5.424421 31 C 4.435200 4.291558 5.366327 12.599318 4.814528 32 H 2.100168 2.148739 6.885948 10.973618 1.081388 33 H 3.241929 2.153459 6.144770 12.585964 3.145405 34 H 3.443890 5.363325 2.010191 8.228216 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347315 9.004023 3.354551 7.716394 8.599028 37 H 7.700591 9.645745 4.088898 5.638207 8.961922 38 H 8.930877 11.043919 5.844187 3.493942 10.136590 39 H 7.083658 9.357100 4.875632 3.497669 8.213517 40 H 5.453529 7.657770 2.495828 5.652341 6.713965 41 H 3.856476 4.717919 4.988227 10.872138 4.372491 42 H 6.461342 5.622912 8.310417 15.045032 6.277032 43 H 6.113334 5.232334 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825356 10.739007 4.120956 45 H 2.625370 4.224163 2.732720 9.029417 3.830986 46 H 5.624530 7.047694 2.957847 9.607862 6.689420 47 H 6.661498 7.842824 3.453825 10.519041 7.715660 48 H 5.895608 6.772261 4.157421 11.301400 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100245 4.665222 4.790984 3.907863 4.701209 18 C 6.752527 4.300294 4.268137 3.664742 4.344841 19 C 10.824865 8.918115 8.954651 8.915427 9.236507 20 C 7.604732 5.292657 5.291704 4.925257 5.461589 21 C 8.635642 6.386921 6.566385 6.147953 6.742717 22 C 9.596798 7.465778 7.634573 7.344874 7.855234 23 C 9.653686 7.627997 7.656016 7.542655 7.914028 24 C 8.744915 6.740540 6.597704 6.588671 6.859725 25 C 7.683111 5.526190 5.331796 5.225052 5.556327 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661644 29 C 4.505432 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550393 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666403 2.635005 1.925440 2.499081 3.044800 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970107 5.605941 5.843112 4.944191 5.711596 37 H 8.835375 6.575813 6.874483 6.320231 7.015887 38 H 10.448272 8.352275 8.609773 8.280079 8.829040 39 H 9.027955 7.177386 6.926030 7.062037 7.208180 40 H 7.096727 4.991548 4.581050 4.591884 4.798152 41 H 4.367040 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136786 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168474 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269872 1.424115 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212164 5.755862 10.343489 6.781644 27 C 4.873577 7.236565 6.587199 10.638897 7.431943 28 C 6.124172 8.520644 7.937114 11.989095 8.813136 29 C 6.565298 8.951098 8.559978 13.004778 9.582454 30 C 5.851571 8.152259 7.944985 12.773383 9.095205 31 C 4.507566 6.787435 6.584072 11.507731 7.753432 32 H 7.057045 8.507903 7.740647 10.170746 8.059786 33 H 5.518749 7.246701 7.083316 11.545650 8.085259 34 H 2.499448 4.261478 3.254187 7.163655 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937629 37 H 4.833329 2.705003 2.725785 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672603 3.409497 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912352 7.000301 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693152 8.630864 13.643548 9.852467 44 H 3.087393 4.704213 4.657572 9.628756 5.810784 45 H 2.635486 3.934285 3.485103 7.940282 4.364392 46 H 2.767035 4.827866 4.182985 8.539175 5.062356 47 H 2.709160 4.544884 4.408954 9.405557 5.572300 48 H 3.437284 5.731460 5.399260 10.211812 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413604 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469291 8.228960 7.124394 28 C 10.167528 11.096464 10.839081 9.581545 8.497249 29 C 10.895242 11.921836 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492285 10.391081 9.145836 31 C 8.975846 10.115791 10.201886 9.148842 7.875294 32 H 9.038096 9.613050 9.299431 8.348147 7.687473 33 H 9.095382 10.151504 10.316430 9.440598 8.298580 34 H 5.222337 6.105610 5.921185 4.764073 3.572306 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873356 3.397385 2.142796 1.084555 41 H 8.376250 9.187211 8.812775 7.516660 6.511047 42 H 11.975128 12.993440 12.840454 11.623783 10.480671 43 H 11.045304 12.216957 12.334993 11.284167 10.008606 44 H 6.800202 7.975526 8.298648 7.513067 6.253813 45 H 5.387977 6.442664 6.650925 5.853931 4.671865 46 H 6.405685 7.389108 7.279685 6.133611 4.911914 47 H 6.747353 7.898611 8.070645 7.123008 5.823590 48 H 7.807941 8.906281 8.912274 7.802879 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137271 5.033450 5.599907 6.218225 6.294827 33 H 3.331188 4.159323 4.558569 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307045 9.583872 9.977577 9.129077 37 H 8.385499 9.232230 10.594551 11.206643 10.528680 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172409 8.265987 9.571937 10.681426 10.616890 40 H 5.888071 6.165051 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367960 3.681516 4.792440 5.532290 5.331659 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317580 5.221536 0.000000 35 H 2.806974 7.024716 4.436371 3.509413 0.000000 36 H 7.768308 9.359236 8.087268 5.301960 5.188678 37 H 9.148132 9.514217 9.191475 5.773450 6.829423 38 H 11.056752 10.465510 10.980446 7.143299 8.951946 39 H 9.446262 8.324580 9.793611 5.017469 8.071790 40 H 7.105984 7.098513 7.729707 2.723037 5.608294 41 H 3.368773 4.893385 4.849413 3.167185 4.476708 42 H 3.388084 6.892949 5.063733 6.928185 6.006461 43 H 2.136554 7.015329 3.761918 6.552818 4.547226 44 H 2.960302 5.170437 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338788 7.413632 6.377344 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878336 2.513375 48 H 3.170200 7.589856 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448320 5.499926 42 H 11.038927 12.289241 14.000287 11.671774 9.542824 43 H 9.615555 11.148971 13.137813 11.564774 9.231447 44 H 5.563127 6.821615 8.796152 8.043351 5.808979 45 H 4.830383 5.587910 7.306130 6.369217 4.284227 46 H 5.851982 6.835933 8.407982 6.369377 4.053433 47 H 5.453083 6.920830 8.816593 7.552853 5.192764 48 H 6.739348 8.086655 9.892514 8.071554 5.697261 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132355 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074939 4.793385 4.918254 48 H 3.442179 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850262567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 3589 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2960 2782. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000619 -0.000000314 0.000001417 2 9 -0.000001411 0.000000145 0.000001320 3 9 -0.000002726 0.000000778 -0.000000915 4 8 -0.000000490 0.000000187 -0.000000386 5 7 -0.000000349 0.000000032 0.000000021 6 7 -0.000000351 0.000000221 -0.000000723 7 7 -0.000000895 0.000000390 -0.000000450 8 7 0.000000411 -0.000000130 0.000000266 9 7 0.000003576 -0.000000491 -0.000002026 10 6 -0.000000637 0.000000232 -0.000000890 11 6 -0.000000935 0.000000110 0.000000169 12 6 -0.000000265 0.000000001 0.000000275 13 6 -0.000000589 0.000000130 0.000000129 14 6 -0.000000600 -0.000000030 0.000000822 15 6 -0.000000811 0.000000102 0.000000634 16 6 0.000000364 -0.000000237 0.000000807 17 6 0.000001266 -0.000000507 0.000001144 18 6 0.000001506 -0.000000362 0.000000266 19 6 0.000003092 -0.000000392 -0.000001736 20 6 0.000001796 -0.000000410 -0.000000061 21 6 0.000002462 -0.000000578 0.000000044 22 6 0.000002956 -0.000000604 -0.000000502 23 6 0.000002710 -0.000000419 -0.000001166 24 6 0.000001965 -0.000000242 -0.000001194 25 6 0.000001607 -0.000000280 -0.000000697 26 6 -0.000001272 0.000000201 0.000000113 27 6 -0.000001778 0.000000472 -0.000000335 28 6 -0.000002393 0.000000515 -0.000000232 29 6 -0.000002718 0.000000604 0.000000119 30 6 -0.000002433 0.000000449 0.000000757 31 6 -0.000001677 0.000000240 0.000000795 32 1 -0.000000563 0.000000356 -0.000001429 33 1 -0.000001187 0.000000192 0.000000530 34 1 -0.000000021 0.000000070 -0.000000434 35 1 -0.000000659 -0.000000049 0.000001209 36 1 0.000001783 -0.000000633 0.000001388 37 1 0.000002564 -0.000000661 0.000000535 38 1 0.000003405 -0.000000713 -0.000000364 39 1 0.000001859 -0.000000135 -0.000001742 40 1 0.000001040 -0.000000099 -0.000000848 41 1 -0.000001519 0.000000508 -0.000000837 42 1 -0.000003251 0.000000716 0.000000162 43 1 -0.000002622 0.000000414 0.000001186 44 1 -0.000000311 -0.000000061 0.000000854 45 1 0.000000274 -0.000000079 0.000000256 46 1 -0.000000699 0.000000146 0.000000131 47 1 -0.000000723 0.000000009 0.000000994 48 1 -0.000001375 0.000000209 0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003576 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000031 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 80 81 82 83 84 85 86 87 179 DE= 0.00D+00 DEPred=-1.24D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 Eigenvalues --- 0.00168 0.00220 0.00314 0.00577 0.00627 Eigenvalues --- 0.00702 0.00808 0.00986 0.01302 0.01508 Eigenvalues --- 0.01758 0.01857 0.01893 0.01954 0.01989 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02217 0.02229 Eigenvalues --- 0.02242 0.02251 0.02270 0.02336 0.02442 Eigenvalues --- 0.02660 0.02992 0.03807 0.04379 0.04617 Eigenvalues --- 0.04993 0.05237 0.05282 0.05399 0.05598 Eigenvalues --- 0.05729 0.05844 0.06526 0.06875 0.07079 Eigenvalues --- 0.07804 0.08236 0.08688 0.09144 0.12320 Eigenvalues --- 0.12851 0.14792 0.15132 0.15408 0.15673 Eigenvalues --- 0.15857 0.15902 0.15974 0.15995 0.16010 Eigenvalues --- 0.16028 0.16063 0.16301 0.16427 0.17895 Eigenvalues --- 0.19201 0.19303 0.20428 0.20595 0.21458 Eigenvalues --- 0.21736 0.22204 0.22700 0.23077 0.23413 Eigenvalues --- 0.23577 0.24016 0.24718 0.24893 0.24988 Eigenvalues --- 0.25140 0.25336 0.26061 0.26564 0.27052 Eigenvalues --- 0.28400 0.28873 0.30113 0.30385 0.31152 Eigenvalues --- 0.32440 0.33538 0.33843 0.34426 0.34484 Eigenvalues --- 0.34558 0.34707 0.34792 0.34956 0.35330 Eigenvalues --- 0.35399 0.35468 0.35514 0.35523 0.35547 Eigenvalues --- 0.35971 0.35987 0.36110 0.36877 0.37054 Eigenvalues --- 0.38229 0.39262 0.40379 0.41740 0.42266 Eigenvalues --- 0.42775 0.43139 0.44042 0.45353 0.45676 Eigenvalues --- 0.45861 0.46655 0.47091 0.47256 0.48218 Eigenvalues --- 0.48915 0.49517 0.49675 0.49959 0.50418 Eigenvalues --- 0.51803 0.51850 0.53155 0.54521 0.57158 Eigenvalues --- 0.62157 0.62999 1.28093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-7.95302008D-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= 1.67852704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000359 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 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R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 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0.01381 D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.301459D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119137 6.732516 2 9 0 -1.803772 10.940495 2.996054 3 9 0 2.389827 9.349992 -0.061227 4 8 0 1.184742 8.320881 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051874 5.318092 7 7 0 2.220249 12.969415 4.100026 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539811 3.964053 12.103403 10 6 0 3.003850 12.093691 4.783390 11 6 0 1.024064 12.419381 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257234 8.303653 4.407636 15 6 0 -1.270195 7.079251 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157584 7.392679 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790180 4.486669 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219872 10.101287 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875802 5.122807 10.486942 24 6 0 2.198798 5.276644 9.130310 25 6 0 1.304631 5.896008 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988596 28 6 0 1.342939 9.736414 0.693249 29 6 0 0.407535 10.602376 0.147272 30 6 0 -0.664470 10.996175 0.941097 31 6 0 -0.760944 10.509901 2.234352 32 1 0 4.070347 12.227336 4.902230 33 1 0 0.090703 12.798654 3.829359 34 1 0 1.032282 7.882794 5.316702 35 1 0 -2.099169 8.953714 4.149172 36 1 0 -2.714832 7.264418 9.016370 37 1 0 -1.179102 6.595643 10.492200 38 1 0 0.396905 5.487937 12.016531 39 1 0 3.148574 4.907459 8.758166 40 1 0 1.552449 6.009481 7.223282 41 1 0 1.997058 8.581104 2.381972 42 1 0 0.521069 10.960455 -0.869284 43 1 0 -1.421842 11.678355 0.572187 44 1 0 -0.907440 10.855144 5.170801 45 1 0 0.181783 9.945577 6.231837 46 1 0 -0.407543 6.442085 3.701685 47 1 0 -2.179267 6.492771 3.644794 48 1 0 -1.228695 7.381411 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390531 3.511872 5.527331 3.005356 0.000000 6 N 6.195254 4.786568 5.642124 3.102068 1.358620 7 N 7.521480 4.639829 5.517700 4.776116 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655766 13.353240 9.107036 10.522619 10 C 7.371357 5.257153 5.601359 4.200873 2.081944 11 C 6.333110 3.419195 5.444917 4.108494 1.349967 12 C 3.972753 2.954428 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767844 3.929562 5.584691 2.916127 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316164 17 C 1.712778 6.225654 9.545144 5.027332 5.968515 18 C 2.547732 6.283743 8.836650 4.141417 5.495395 19 C 8.185857 11.530425 12.433129 8.066908 9.504883 20 C 3.980545 7.573194 9.575706 4.831142 6.284405 21 C 4.689027 8.672845 10.953685 6.185118 7.344653 22 C 6.064040 9.901531 11.777622 7.072150 8.287486 23 C 6.766773 10.173404 11.375288 6.857110 8.319873 24 C 6.303004 9.258989 10.055497 5.665710 7.401317 25 C 4.991267 7.934450 9.086666 4.519701 6.333489 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550393 4.080994 1.347045 4.027777 4.537798 29 C 7.772225 3.622122 2.354021 4.941210 4.900573 30 C 6.839013 2.350311 3.611551 4.792171 4.388053 31 C 5.521167 1.361283 4.067239 3.678920 3.379328 32 H 8.287191 6.308308 5.978225 4.876679 3.123476 33 H 6.261984 2.781400 5.684708 4.652533 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421776 35 H 2.827727 2.316083 6.167299 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089029 6.869034 37 H 4.402769 8.686780 11.475997 6.703904 7.605725 38 H 6.756448 10.767654 12.835865 8.107758 9.165111 39 H 7.133432 9.701814 9.904216 5.828866 7.706015 40 H 4.942602 7.310853 8.057561 3.620668 5.761752 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803279 4.510668 2.595920 5.984756 5.857771 43 H 7.264571 2.562312 4.511242 5.760903 5.065350 44 H 3.722409 2.353767 6.364871 3.362122 2.057698 45 H 3.608894 3.924612 6.695733 2.604274 2.064520 46 H 4.261738 4.762674 5.517310 2.577103 5.221341 47 H 3.561549 4.510445 6.540254 3.914635 5.947737 48 H 4.657979 3.647272 4.821306 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880383 12.119893 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952664 0.000000 11 C 2.215242 1.322381 5.802419 11.828404 2.082995 12 C 2.447473 3.601515 3.330016 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695356 6.873499 3.149658 10.342602 6.713840 16 C 4.969039 6.487229 1.306935 8.894886 6.191883 17 C 6.459076 8.140167 2.311142 7.761824 7.728999 18 C 5.744221 7.660536 1.378913 6.863048 7.061681 19 C 8.941314 11.189118 6.481600 1.169066 10.067377 20 C 6.237572 8.344116 2.458080 5.399326 7.546451 21 C 7.286041 9.360429 3.740119 4.834658 8.561283 22 C 8.038986 10.194136 4.881402 3.513952 9.270705 23 C 7.881968 10.123270 5.089519 2.593180 9.077237 24 C 6.922373 9.191460 4.239566 3.515749 8.125020 25 C 6.039189 8.263498 2.856004 4.837379 7.312743 26 C 3.643246 4.128040 4.446671 11.409489 4.248030 27 C 3.952119 4.385783 5.226629 11.642115 4.357478 28 C 4.918928 4.777876 6.574989 12.974513 5.004461 29 C 5.552610 4.951068 7.235638 14.029524 5.518919 30 C 5.332184 4.711063 6.699509 13.846436 5.424420 31 C 4.435199 4.291557 5.366327 12.599317 4.814526 32 H 2.100168 2.148738 6.885949 10.973614 1.081388 33 H 3.241929 2.153459 6.144768 12.585957 3.145405 34 H 3.443892 5.363327 2.010191 8.228216 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347318 9.004024 3.354551 7.716394 8.599031 37 H 7.700595 9.645747 4.088898 5.638207 8.961926 38 H 8.930877 11.043918 5.844187 3.493941 10.136591 39 H 7.083650 9.357093 4.875632 3.497670 8.213509 40 H 5.453523 7.657765 2.495828 5.652341 6.713959 41 H 3.856478 4.717923 4.988228 10.872141 4.372494 42 H 6.461342 5.622915 8.310417 15.045033 6.277033 43 H 6.113333 5.232333 7.451140 14.734225 6.123192 44 H 3.296974 3.924174 3.825354 10.739001 4.120956 45 H 2.625371 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047695 2.957848 9.607867 6.689420 47 H 6.661498 7.842824 3.453825 10.519046 7.715660 48 H 5.895607 6.772262 4.157422 11.301404 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563971 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790985 3.907863 4.701208 18 C 6.752525 4.300294 4.268138 3.664742 4.344841 19 C 10.824859 8.918110 8.954649 8.915428 9.236510 20 C 7.604730 5.292655 5.291704 4.925258 5.461590 21 C 8.635641 6.386920 6.566385 6.147953 6.742717 22 C 9.596795 7.465776 7.634574 7.344875 7.855235 23 C 9.653681 7.627993 7.656015 7.542655 7.914031 24 C 8.744909 6.740535 6.597703 6.588671 6.859728 25 C 7.683107 5.526185 5.331795 5.225053 5.556330 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883237 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741535 3.805401 4.755037 4.661643 29 C 4.505435 5.089123 4.347359 5.119208 5.140531 30 C 3.956285 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970107 5.605942 5.843113 4.944191 5.711595 37 H 8.835376 6.575814 6.874485 6.320231 7.015886 38 H 10.448270 8.352274 8.609773 8.280079 8.829040 39 H 9.027947 7.177380 6.926028 7.062038 7.208184 40 H 7.096722 4.991543 4.581049 4.591885 4.798156 41 H 4.367044 3.856999 2.731054 3.843269 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170815 2.845065 4.221616 46 H 6.168474 4.191473 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806148 24 C 5.537403 4.951561 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587200 10.638898 7.431945 28 C 6.124172 8.520644 7.937115 11.989096 8.813137 29 C 6.565298 8.951098 8.559979 13.004779 9.582454 30 C 5.851571 8.152258 7.944985 12.773382 9.095205 31 C 4.507566 6.787435 6.584072 11.507729 7.753432 32 H 7.057046 8.507906 7.740649 10.170742 8.059787 33 H 5.518748 7.246700 7.083314 11.545644 8.085256 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695620 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705002 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912355 7.000303 42 H 7.629593 10.017275 9.638269 14.034360 10.657042 43 H 6.491891 8.693151 8.630864 13.643547 9.852467 44 H 3.087392 4.704213 4.657571 9.628751 5.810781 45 H 2.635486 3.934287 3.485103 7.940276 4.364390 46 H 2.767035 4.827865 4.182985 8.539179 5.062358 47 H 2.709160 4.544882 4.408954 9.405561 5.572301 48 H 3.437284 5.731459 5.399260 10.211815 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729251 27 C 8.786544 9.710290 9.469292 8.228962 7.124395 28 C 10.167529 11.096465 10.839083 9.581546 8.497250 29 C 10.895243 11.921837 11.793654 10.595613 9.433061 30 C 10.339414 11.460216 11.492284 10.391080 9.145836 31 C 8.975846 10.115790 10.201885 9.148841 7.875293 32 H 9.038099 9.613051 9.299428 8.348142 7.687470 33 H 9.095379 10.151500 10.316425 9.440592 8.298576 34 H 5.222339 6.105611 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142796 1.084555 41 H 8.376253 9.187214 8.812778 7.516663 6.511049 42 H 11.975129 12.993441 12.840455 11.623784 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800200 7.975523 8.298643 7.513061 6.253808 45 H 5.387976 6.442661 6.650919 5.853924 4.671860 46 H 6.405686 7.389110 7.279688 6.133615 4.911917 47 H 6.747354 7.898612 8.070648 7.123012 5.823593 48 H 7.807942 8.906282 8.912277 7.802882 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137271 5.033451 5.599908 6.218225 6.294826 33 H 3.331190 4.159327 4.558574 4.299045 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256384 8.307046 9.583872 9.977577 9.129077 37 H 8.385500 9.232232 10.594553 11.206644 10.528680 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172408 8.265988 9.571938 10.681427 10.616889 40 H 5.888070 6.165052 7.521652 8.513251 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162338 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124075 5.460021 46 H 3.367960 3.681515 4.792439 5.532290 5.331660 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901838 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317582 5.221537 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768308 9.359239 8.087267 5.301962 5.188678 37 H 9.148132 9.514223 9.191474 5.773453 6.829424 38 H 11.056752 10.465512 10.980443 7.143301 8.951946 39 H 9.446261 8.324573 9.793604 5.017468 8.071791 40 H 7.105983 7.098508 7.729702 2.723036 5.608295 41 H 3.368773 4.893387 4.849417 3.167186 4.476707 42 H 3.388084 6.892948 5.063737 6.928185 6.006459 43 H 2.136554 7.015326 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730984 2.411618 3.244076 46 H 4.338789 7.413632 6.377344 2.599426 3.061066 47 H 4.487574 8.574617 6.704550 3.878335 2.513375 48 H 3.170201 7.589855 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448322 5.499927 42 H 11.038926 12.289242 14.000289 11.671775 9.542825 43 H 9.615555 11.148970 13.137813 11.564773 9.231446 44 H 5.563127 6.821615 8.796149 8.043345 5.808974 45 H 4.830385 5.587911 7.306128 6.369209 4.284220 46 H 5.851982 6.835932 8.407984 6.369383 4.053438 47 H 5.453081 6.920829 8.816594 7.552858 5.192769 48 H 6.739348 8.086655 9.892515 8.071558 5.697265 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469729 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493978 6.183938 4.677958 4.361586 47 H 4.837101 6.901371 6.074940 4.793385 4.918254 48 H 3.442177 5.181587 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849918526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1860. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2013 1023. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2431 1661. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000515 -0.000000333 0.000001402 2 9 -0.000001350 0.000000070 0.000001253 3 9 -0.000002739 0.000000755 -0.000000920 4 8 -0.000000510 0.000000152 -0.000000379 5 7 -0.000000316 0.000000050 -0.000000019 6 7 -0.000000333 0.000000285 -0.000000837 7 7 -0.000000974 0.000000320 -0.000000458 8 7 0.000000396 -0.000000063 0.000000187 9 7 0.000003543 -0.000000452 -0.000002096 10 6 -0.000000546 0.000000149 -0.000000787 11 6 -0.000001044 0.000000217 0.000000028 12 6 -0.000000282 0.000000060 0.000000441 13 6 -0.000000712 0.000000065 0.000000217 14 6 -0.000000510 0.000000037 0.000000812 15 6 -0.000000850 0.000000070 0.000000605 16 6 0.000000511 -0.000000310 0.000000883 17 6 0.000001302 -0.000000454 0.000001203 18 6 0.000001559 -0.000000407 0.000000174 19 6 0.000003181 -0.000000478 -0.000001584 20 6 0.000001811 -0.000000406 -0.000000166 21 6 0.000002365 -0.000000523 0.000000021 22 6 0.000002934 -0.000000615 -0.000000413 23 6 0.000002746 -0.000000450 -0.000001180 24 6 0.000001995 -0.000000242 -0.000001253 25 6 0.000001539 -0.000000211 -0.000000749 26 6 -0.000001259 0.000000272 0.000000137 27 6 -0.000001832 0.000000506 -0.000000343 28 6 -0.000002347 0.000000545 -0.000000246 29 6 -0.000002668 0.000000571 0.000000134 30 6 -0.000002470 0.000000478 0.000000774 31 6 -0.000001736 0.000000223 0.000000880 32 1 -0.000000568 0.000000367 -0.000001395 33 1 -0.000001089 0.000000161 0.000000608 34 1 0.000000017 0.000000111 -0.000000467 35 1 -0.000000645 -0.000000060 0.000001229 36 1 0.000001750 -0.000000639 0.000001441 37 1 0.000002567 -0.000000658 0.000000527 38 1 0.000003401 -0.000000709 -0.000000357 39 1 0.000001845 -0.000000138 -0.000001748 40 1 0.000001035 -0.000000101 -0.000000833 41 1 -0.000001516 0.000000476 -0.000000811 42 1 -0.000003255 0.000000723 0.000000143 43 1 -0.000002615 0.000000407 0.000001181 44 1 -0.000000313 -0.000000073 0.000000860 45 1 0.000000252 -0.000000094 0.000000149 46 1 -0.000000711 0.000000138 0.000000114 47 1 -0.000000701 0.000000010 0.000000982 48 1 -0.000001372 0.000000197 0.000000657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003543 RMS 0.000001157 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 0.000000038 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 81 82 83 84 85 86 87 180 Trust test= 0.00D+00 RLast= 8.78D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00168 0.00220 0.00318 0.00577 0.00626 Eigenvalues --- 0.00702 0.00809 0.00982 0.01290 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01954 0.01988 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02217 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02334 0.02442 Eigenvalues --- 0.02657 0.02994 0.03808 0.04382 0.04618 Eigenvalues --- 0.04996 0.05236 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05845 0.06527 0.06859 0.07100 Eigenvalues --- 0.07798 0.08237 0.08689 0.09137 0.12319 Eigenvalues --- 0.12852 0.14797 0.15150 0.15408 0.15674 Eigenvalues --- 0.15857 0.15904 0.15974 0.15995 0.16010 Eigenvalues --- 0.16028 0.16063 0.16301 0.16428 0.17903 Eigenvalues --- 0.19207 0.19301 0.20458 0.20591 0.21460 Eigenvalues --- 0.21733 0.22209 0.22706 0.23077 0.23416 Eigenvalues --- 0.23582 0.24017 0.24731 0.24901 0.24995 Eigenvalues --- 0.25140 0.25318 0.26053 0.26562 0.27028 Eigenvalues --- 0.28406 0.28798 0.30091 0.30381 0.31183 Eigenvalues --- 0.32449 0.33537 0.33900 0.34391 0.34490 Eigenvalues --- 0.34528 0.34662 0.34770 0.34967 0.35328 Eigenvalues --- 0.35397 0.35465 0.35511 0.35524 0.35547 Eigenvalues --- 0.35934 0.35977 0.36105 0.36869 0.37054 Eigenvalues --- 0.38200 0.39258 0.40369 0.41737 0.42251 Eigenvalues --- 0.42740 0.43147 0.44076 0.45355 0.45690 Eigenvalues --- 0.45871 0.46655 0.47080 0.47259 0.48223 Eigenvalues --- 0.48938 0.49498 0.49691 0.50290 0.50419 Eigenvalues --- 0.51793 0.51889 0.53149 0.54517 0.57171 Eigenvalues --- 0.62169 0.63027 1.28100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-9.77268559D-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= 1.67921675D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000266 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 -0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 -0.00000 0.00000 -0.00000 -0.00000 2.13953 A41 2.15658 -0.00000 0.00000 0.00000 0.00000 2.15658 A42 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A43 2.10245 0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20323 -0.00000 0.00000 -0.00000 -0.00000 2.20323 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A51 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A55 2.10075 0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 -0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A59 2.08829 0.00000 0.00000 -0.00000 -0.00000 2.08829 A60 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 -0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A67 2.13551 -0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07471 -0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A77 2.12065 0.00000 0.00000 -0.00000 -0.00000 2.12065 A78 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A79 2.12053 0.00000 0.00000 -0.00000 -0.00000 2.12053 A80 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A81 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A82 2.05418 -0.00000 0.00000 0.00000 0.00000 2.05418 A83 2.15122 -0.00000 0.00000 -0.00000 -0.00000 2.15122 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D3 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D4 -3.12078 0.00000 0.00000 0.00000 0.00000 -3.12077 D5 1.21597 0.00000 0.00000 -0.00000 -0.00000 1.21597 D6 -0.88239 -0.00000 0.00000 -0.00000 -0.00000 -0.88240 D7 -2.97685 -0.00000 0.00000 -0.00000 -0.00000 -2.97685 D8 0.01038 0.00000 0.00000 0.00000 0.00000 0.01038 D9 3.04117 0.00000 0.00000 0.00000 0.00000 3.04117 D10 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D11 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D12 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D13 0.12438 0.00000 0.00000 0.00000 0.00000 0.12438 D14 -1.35391 0.00000 0.00000 -0.00000 -0.00000 -1.35391 D15 2.79310 0.00000 0.00000 -0.00000 -0.00000 2.79310 D16 0.75411 -0.00000 0.00000 -0.00000 -0.00000 0.75410 D17 1.65460 0.00000 0.00000 -0.00000 -0.00000 1.65459 D18 -0.48157 0.00000 0.00000 -0.00000 -0.00000 -0.48158 D19 -2.52057 -0.00000 0.00000 -0.00000 -0.00000 -2.52057 D20 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D21 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D22 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D23 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D24 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D25 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D26 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D27 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D28 0.00824 -0.00000 0.00000 -0.00000 -0.00000 0.00824 D29 -3.14094 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0.00000 -3.12288 D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.700649D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119136 6.732517 2 9 0 -1.803776 10.940492 2.996051 3 9 0 2.389830 9.349993 -0.061224 4 8 0 1.184741 8.320883 4.460773 5 7 0 1.092981 11.284484 4.951489 6 7 0 2.380359 11.051875 5.318095 7 7 0 2.220251 12.969413 4.100025 8 7 0 -0.463667 7.306941 6.529714 9 7 0 3.539812 3.964050 12.103400 10 6 0 3.003850 12.093690 4.783392 11 6 0 1.024066 12.419380 4.223703 12 6 0 0.045828 10.324108 5.215890 13 6 0 0.056652 9.131727 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270196 7.079252 3.493595 16 6 0 -1.411893 7.883538 5.839437 17 6 0 -2.157584 7.392679 8.099641 18 6 0 -0.862688 7.023907 7.818929 19 6 0 2.790180 4.486667 11.374264 20 6 0 0.071713 6.376193 8.740875 21 6 0 -0.238644 6.219874 10.101287 22 6 0 0.645796 5.601359 10.966849 23 6 0 1.875802 5.122805 10.486940 24 6 0 2.198797 5.276642 9.130309 25 6 0 1.304631 5.896007 8.273029 26 6 0 0.169395 9.633573 2.793554 27 6 0 1.243579 9.251478 1.988599 28 6 0 1.342941 9.736415 0.693252 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070347 12.227335 4.902236 33 1 0 0.090706 12.798654 3.829352 34 1 0 1.032282 7.882798 5.316704 35 1 0 -2.099170 8.953714 4.149173 36 1 0 -2.714832 7.264416 9.016371 37 1 0 -1.179099 6.595646 10.492201 38 1 0 0.396908 5.487938 12.016531 39 1 0 3.148572 4.907455 8.758164 40 1 0 1.552448 6.009480 7.223281 41 1 0 1.997059 8.581107 2.381976 42 1 0 0.521072 10.960454 -0.869284 43 1 0 -1.421843 11.678351 0.572184 44 1 0 -0.907442 10.855147 5.170799 45 1 0 0.181778 9.945581 6.231837 46 1 0 -0.407543 6.442086 3.701685 47 1 0 -2.179268 6.492771 3.644795 48 1 0 -1.228696 7.381412 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791635 0.000000 5 N 5.390532 3.511876 5.527328 3.005354 0.000000 6 N 6.195253 4.786573 5.642123 3.102067 1.358620 7 N 7.521483 4.639835 5.517694 4.776113 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553548 9 N 9.351854 12.655768 13.353236 9.107035 10.522621 10 C 7.371357 5.257159 5.601357 4.200871 2.081944 11 C 6.333114 3.419200 5.444910 4.108491 1.349967 12 C 3.972754 2.954429 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883449 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767843 3.929558 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170870 2.972287 4.316165 17 C 1.712778 6.225655 9.545143 5.027331 5.968516 18 C 2.547732 6.283744 8.836648 4.141415 5.495395 19 C 8.185857 11.530427 12.433125 8.066908 9.504885 20 C 3.980545 7.573195 9.575704 4.831141 6.284406 21 C 4.689027 8.672846 10.953682 6.185116 7.344653 22 C 6.064040 9.901533 11.777619 7.072149 8.287487 23 C 6.766773 10.173406 11.375285 6.857110 8.319875 24 C 6.303004 9.258990 10.055493 5.665710 7.401319 25 C 4.991267 7.934451 9.086663 4.519700 6.333491 26 C 5.212538 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642180 3.596458 28 C 7.550395 4.080994 1.347045 4.027776 4.537795 29 C 7.772227 3.622122 2.354021 4.941210 4.900572 30 C 6.839015 2.350311 3.611551 4.792170 4.388054 31 C 5.521169 1.361283 4.067239 3.678920 3.379330 32 H 8.287190 6.308314 5.978224 4.876677 3.123476 33 H 6.261990 2.781406 5.684700 4.652530 2.134586 34 H 4.176943 4.772646 5.737395 0.973540 3.421774 35 H 2.827726 2.316081 6.167301 3.358816 4.033116 36 H 2.444855 7.112511 10.621202 6.089028 6.869035 37 H 4.402769 8.686781 11.475994 6.703902 7.605724 38 H 6.756448 10.767656 12.835862 8.107757 9.165112 39 H 7.133432 9.701815 9.904212 5.828866 7.706018 40 H 4.942602 7.310854 8.057558 3.620669 5.761754 41 H 6.559473 4.515543 2.591270 2.246993 3.837708 42 H 8.803281 4.510668 2.595920 5.984756 5.857770 43 H 7.264573 2.562312 4.511242 5.760903 5.065352 44 H 3.722413 2.353768 6.364869 3.362122 2.057698 45 H 3.608893 3.924613 6.695732 2.604274 2.064520 46 H 4.261738 4.762671 5.517309 2.577103 5.221341 47 H 3.561548 4.510441 6.540256 3.914635 5.947737 48 H 4.657979 3.647267 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856031 6.720893 0.000000 9 N 9.880382 12.119894 7.633396 0.000000 10 C 1.326660 1.359378 6.163301 10.952663 0.000000 11 C 2.215242 1.322381 5.802419 11.828407 2.082996 12 C 2.447473 3.601515 3.330017 10.004801 3.473956 13 C 3.207065 4.407287 2.986695 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149659 10.342601 6.713839 16 C 4.969037 6.487230 1.306935 8.894886 6.191882 17 C 6.459074 8.140168 2.311142 7.761823 7.728998 18 C 5.744218 7.660535 1.378913 6.863047 7.061678 19 C 8.941314 11.189118 6.481599 1.169066 10.067376 20 C 6.237569 8.344115 2.458080 5.399325 7.546448 21 C 7.286038 9.360428 3.740119 4.834659 8.561279 22 C 8.038983 10.194136 4.881402 3.513952 9.270702 23 C 7.881967 10.123270 5.089519 2.593180 9.077235 24 C 6.922373 9.191460 4.239566 3.515748 8.125019 25 C 6.039189 8.263498 2.856004 4.837378 7.312741 26 C 3.643247 4.128039 4.446670 11.409489 4.248031 27 C 3.952119 4.385778 5.226628 11.642112 4.357476 28 C 4.918927 4.777871 6.574988 12.974510 5.004460 29 C 5.552611 4.951066 7.235638 14.029523 5.518920 30 C 5.332187 4.711065 6.699509 13.846436 5.424423 31 C 4.435202 4.291560 5.366327 12.599317 4.814530 32 H 2.100168 2.148739 6.885946 10.973610 1.081388 33 H 3.241929 2.153459 6.144769 12.585961 3.145405 34 H 3.443888 5.363323 2.010190 8.228215 4.680077 35 H 5.082798 5.897936 3.324712 10.952835 6.025155 36 H 7.347316 9.004026 3.354552 7.716393 8.599030 37 H 7.700590 9.645745 4.088898 5.638207 8.961922 38 H 8.930874 11.043918 5.844187 3.493941 10.136587 39 H 7.083651 9.357094 4.875632 3.497669 8.213509 40 H 5.453523 7.657765 2.495829 5.652341 6.713959 41 H 3.856476 4.717917 4.988226 10.872138 4.372490 42 H 6.461343 5.622913 8.310417 15.045031 6.277034 43 H 6.113337 5.232337 7.451140 14.734226 6.123197 44 H 3.296974 3.924174 3.825357 10.739006 4.120956 45 H 2.625370 4.224163 2.732719 9.029416 3.830986 46 H 5.624529 7.047693 2.957849 9.607866 6.689419 47 H 6.661498 7.842824 3.453826 10.519044 7.715660 48 H 5.895608 6.772261 4.157422 11.301403 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709286 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396143 2.910351 2.515285 1.500156 2.483934 17 C 7.100247 4.665224 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664741 4.344841 19 C 10.824861 8.918114 8.954650 8.915428 9.236509 20 C 7.604731 5.292657 5.291704 4.925257 5.461590 21 C 8.635642 6.386922 6.566385 6.147952 6.742717 22 C 9.596797 7.465778 7.634573 7.344875 7.855235 23 C 9.653683 7.627996 7.656016 7.542655 7.914030 24 C 8.744912 6.740538 6.597703 6.588671 6.859728 25 C 7.683108 5.526189 5.331796 5.225053 5.556330 26 C 3.246000 2.521869 1.519405 2.531645 3.014471 27 C 3.883232 3.605628 2.533141 3.606133 3.647279 28 C 4.445681 4.741534 3.805401 4.755037 4.661643 29 C 4.505431 5.089122 4.347359 5.119209 5.140531 30 C 3.956285 4.385210 3.843009 4.429215 4.714279 31 C 3.284800 3.094347 2.554124 3.136399 3.689766 32 H 3.126838 4.462892 5.114055 6.634985 7.550393 33 H 1.081907 2.836878 3.688179 4.728253 5.888662 34 H 4.666401 2.635005 1.925440 2.499082 3.044802 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970111 5.605944 5.843114 4.944191 5.711595 37 H 8.835376 6.575814 6.874484 6.320230 7.015886 38 H 10.448272 8.352275 8.609773 8.280079 8.829040 39 H 9.027950 7.177384 6.926029 7.062038 7.208183 40 H 7.096723 4.991546 4.581050 4.591885 4.798155 41 H 4.367038 3.856997 2.731054 3.843269 3.763804 42 H 5.321653 6.136785 5.430822 6.169834 6.107952 43 H 4.457038 5.054903 4.690579 5.111397 5.450628 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806147 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873576 7.236566 6.587198 10.638896 7.431943 28 C 6.124172 8.520644 7.937113 11.989094 8.813136 29 C 6.565299 8.951099 8.559978 13.004777 9.582454 30 C 5.851572 8.152260 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507730 7.753432 32 H 7.057044 8.507903 7.740645 10.170739 8.059782 33 H 5.518750 7.246705 7.083317 11.545648 8.085259 34 H 2.499448 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489108 1.080449 2.218592 6.601568 2.937630 37 H 4.833329 2.705002 2.725785 4.580503 2.163292 38 H 6.867834 5.049306 4.643882 2.672602 3.409497 39 H 6.178501 5.896209 4.631602 2.673853 3.409480 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337466 9.912352 7.000300 42 H 7.629593 10.017276 9.638269 14.034359 10.657041 43 H 6.491892 8.693153 8.630864 13.643548 9.852467 44 H 3.087395 4.704217 4.657574 9.628756 5.810785 45 H 2.635486 3.934287 3.485104 7.940281 4.364392 46 H 2.767035 4.827866 4.182986 8.539178 5.062358 47 H 2.709160 4.544882 4.408954 9.405559 5.572301 48 H 3.437284 5.731459 5.399260 10.211814 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953350 6.729250 27 C 8.786543 9.710288 9.469290 8.228960 7.124393 28 C 10.167527 11.096463 10.839081 9.581544 8.497248 29 C 10.895242 11.921836 11.793652 10.595612 9.433060 30 C 10.339414 11.460216 11.492284 10.391080 9.145836 31 C 8.975846 10.115791 10.201885 9.148842 7.875294 32 H 9.038094 9.613045 9.299424 8.348139 7.687467 33 H 9.095383 10.151504 10.316428 9.440596 8.298579 34 H 5.222337 6.105610 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226575 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142795 1.084555 41 H 8.376250 9.187211 8.812775 7.516660 6.511046 42 H 11.975128 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284167 10.008605 44 H 6.800204 7.975527 8.298648 7.513066 6.253813 45 H 5.387977 6.442664 6.650924 5.853930 4.671864 46 H 6.405686 7.389110 7.279688 6.133615 4.911917 47 H 6.747354 7.898612 8.070647 7.123011 5.823592 48 H 7.807942 8.906282 8.912276 7.802882 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386708 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393701 1.385020 32 H 5.137272 5.033451 5.599909 6.218228 6.294830 33 H 3.331187 4.159321 4.558567 4.299039 3.487300 34 H 3.189996 3.604749 4.990864 5.874474 5.631876 35 H 2.728791 3.991331 4.940055 5.001688 4.064698 36 H 7.256385 8.307046 9.583873 9.977579 9.129078 37 H 8.385499 9.232229 10.594551 11.206643 10.528680 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172408 8.265987 9.571936 10.681425 10.616889 40 H 5.888070 6.165051 7.521650 8.513250 8.321520 41 H 2.148822 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134610 5.198931 4.239023 45 H 3.452433 4.428800 5.662859 6.124074 5.460021 46 H 3.367959 3.681515 4.792438 5.532288 5.331658 47 H 4.013161 4.697801 5.624837 5.984403 5.466739 48 H 2.673780 3.133153 3.901840 4.280965 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780016 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317578 5.221535 0.000000 35 H 2.806974 7.024716 4.436372 3.509414 0.000000 36 H 7.768309 9.359237 8.087273 5.301961 5.188678 37 H 9.148132 9.514216 9.191477 5.773450 6.829423 38 H 11.056752 10.465506 10.980447 7.143300 8.951945 39 H 9.446261 8.324571 9.793607 5.017469 8.071791 40 H 7.105983 7.098506 7.729704 2.723037 5.608295 41 H 3.368772 4.893385 4.849411 3.167185 4.476709 42 H 3.388084 6.892951 5.063731 6.928185 6.006462 43 H 2.136554 7.015332 3.761918 6.552818 4.547227 44 H 2.960301 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411618 3.244074 46 H 4.338786 7.413631 6.377343 2.599429 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170199 7.589856 5.745139 3.689992 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673302 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933408 10.244648 7.448320 5.499925 42 H 11.038928 12.289241 14.000288 11.671773 9.542824 43 H 9.615557 11.148971 13.137814 11.564774 9.231447 44 H 5.563131 6.821618 8.796153 8.043350 5.808979 45 H 4.830385 5.587911 7.306130 6.369215 4.284225 46 H 5.851982 6.835933 8.407984 6.369382 4.053437 47 H 5.453081 6.920829 8.816593 7.552856 5.192768 48 H 6.739348 8.086655 9.892515 8.071558 5.697265 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624383 6.207603 4.699950 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493976 6.183935 4.677959 4.361587 47 H 4.837103 6.901371 6.074938 4.793386 4.918254 48 H 3.442181 5.181587 4.690901 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850350636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1726 1606. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2802. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1275 225. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000750 -0.000000430 0.000001631 2 9 -0.000001407 0.000000140 0.000001330 3 9 -0.000002733 0.000000776 -0.000000898 4 8 -0.000000422 0.000000200 -0.000000493 5 7 -0.000000515 0.000000096 -0.000000045 6 7 -0.000000230 0.000000139 -0.000000650 7 7 -0.000001015 0.000000253 -0.000000390 8 7 0.000000802 -0.000000308 0.000000368 9 7 0.000003594 -0.000000505 -0.000002010 10 6 -0.000000641 0.000000367 -0.000000972 11 6 -0.000000786 0.000000233 0.000000114 12 6 -0.000000283 -0.000000008 0.000000251 13 6 -0.000000593 0.000000114 0.000000199 14 6 -0.000000482 -0.000000028 0.000000673 15 6 -0.000000827 0.000000108 0.000000631 16 6 0.000000009 -0.000000062 0.000000674 17 6 0.000001360 -0.000000510 0.000001030 18 6 0.000001030 -0.000000274 0.000000540 19 6 0.000003121 -0.000000414 -0.000001711 20 6 0.000001714 -0.000000371 -0.000000031 21 6 0.000002449 -0.000000573 0.000000063 22 6 0.000002894 -0.000000569 -0.000000517 23 6 0.000002684 -0.000000424 -0.000001077 24 6 0.000002063 -0.000000288 -0.000001204 25 6 0.000001593 -0.000000258 -0.000000765 26 6 -0.000001451 0.000000263 0.000000225 27 6 -0.000001658 0.000000425 -0.000000411 28 6 -0.000002455 0.000000625 -0.000000391 29 6 -0.000002776 0.000000598 0.000000227 30 6 -0.000002311 0.000000384 0.000000715 31 6 -0.000001725 0.000000320 0.000000678 32 1 -0.000000562 0.000000336 -0.000001418 33 1 -0.000001154 0.000000153 0.000000563 34 1 -0.000000064 0.000000031 -0.000000345 35 1 -0.000000688 -0.000000024 0.000001214 36 1 0.000001896 -0.000000608 0.000001208 37 1 0.000002613 -0.000000680 0.000000511 38 1 0.000003408 -0.000000712 -0.000000381 39 1 0.000001894 -0.000000145 -0.000001768 40 1 0.000001055 -0.000000090 -0.000000914 41 1 -0.000001471 0.000000454 -0.000000794 42 1 -0.000003255 0.000000698 0.000000210 43 1 -0.000002601 0.000000390 0.000001206 44 1 -0.000000331 -0.000000058 0.000000844 45 1 0.000000286 -0.000000119 0.000000314 46 1 -0.000000662 0.000000123 0.000000147 47 1 -0.000000746 0.000000002 0.000001008 48 1 -0.000001373 0.000000226 0.000000608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003594 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000034 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 82 83 84 85 86 87 181 Trust test= 0.00D+00 RLast= 1.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00168 0.00220 0.00313 0.00577 0.00627 Eigenvalues --- 0.00703 0.00808 0.00986 0.01302 0.01507 Eigenvalues --- 0.01758 0.01857 0.01893 0.01954 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02217 0.02229 Eigenvalues --- 0.02242 0.02251 0.02270 0.02336 0.02443 Eigenvalues --- 0.02662 0.02994 0.03805 0.04380 0.04616 Eigenvalues --- 0.04997 0.05238 0.05282 0.05402 0.05598 Eigenvalues --- 0.05729 0.05845 0.06527 0.06867 0.07089 Eigenvalues --- 0.07798 0.08233 0.08688 0.09140 0.12321 Eigenvalues --- 0.12849 0.14801 0.15157 0.15408 0.15673 Eigenvalues --- 0.15857 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16028 0.16062 0.16303 0.16427 0.17893 Eigenvalues --- 0.19195 0.19301 0.20436 0.20593 0.21459 Eigenvalues --- 0.21734 0.22205 0.22693 0.23078 0.23397 Eigenvalues --- 0.23590 0.24026 0.24729 0.24897 0.24991 Eigenvalues --- 0.25133 0.25327 0.26043 0.26572 0.27043 Eigenvalues --- 0.28410 0.28826 0.30087 0.30370 0.31154 Eigenvalues --- 0.32437 0.33537 0.33906 0.34392 0.34493 Eigenvalues --- 0.34533 0.34671 0.34774 0.34959 0.35332 Eigenvalues --- 0.35400 0.35463 0.35510 0.35523 0.35547 Eigenvalues --- 0.35923 0.35984 0.36097 0.36859 0.37052 Eigenvalues --- 0.38184 0.39253 0.40351 0.41770 0.42253 Eigenvalues --- 0.42744 0.43139 0.44100 0.45351 0.45664 Eigenvalues --- 0.45887 0.46657 0.47079 0.47262 0.48227 Eigenvalues --- 0.48919 0.49498 0.49663 0.50282 0.50431 Eigenvalues --- 0.51783 0.51893 0.53153 0.54528 0.57154 Eigenvalues --- 0.62168 0.62939 1.28100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-8.28100160D-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= 1.67603356D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000239 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 -0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 -0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.638188D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732516 2 9 0 -1.803773 10.940495 2.996054 3 9 0 2.389827 9.349993 -0.061227 4 8 0 1.184742 8.320881 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051874 5.318092 7 7 0 2.220248 12.969415 4.100026 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539811 3.964052 12.103402 10 6 0 3.003849 12.093692 4.783390 11 6 0 1.024064 12.419381 4.223706 12 6 0 0.045830 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257234 8.303653 4.407637 15 6 0 -1.270195 7.079251 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157584 7.392680 8.099640 18 6 0 -0.862689 7.023907 7.818929 19 6 0 2.790179 4.486669 11.374265 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238646 6.219873 10.101287 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875802 5.122806 10.486941 24 6 0 2.198797 5.276643 9.130310 25 6 0 1.304631 5.896007 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243579 9.251477 1.988597 28 6 0 1.342939 9.736414 0.693250 29 6 0 0.407536 10.602376 0.147272 30 6 0 -0.664470 10.996175 0.941097 31 6 0 -0.760945 10.509901 2.234352 32 1 0 4.070347 12.227337 4.902230 33 1 0 0.090702 12.798654 3.829358 34 1 0 1.032282 7.882794 5.316702 35 1 0 -2.099169 8.953714 4.149172 36 1 0 -2.714832 7.264419 9.016370 37 1 0 -1.179101 6.595644 10.492200 38 1 0 0.396906 5.487937 12.016531 39 1 0 3.148573 4.907457 8.758165 40 1 0 1.552448 6.009481 7.223282 41 1 0 1.997058 8.581104 2.381973 42 1 0 0.521070 10.960455 -0.869283 43 1 0 -1.421842 11.678355 0.572187 44 1 0 -0.907441 10.855144 5.170801 45 1 0 0.181782 9.945578 6.231837 46 1 0 -0.407543 6.442085 3.701686 47 1 0 -2.179267 6.492771 3.644794 48 1 0 -1.228694 7.381411 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235446 4.791636 0.000000 5 N 5.390530 3.511872 5.527331 3.005355 0.000000 6 N 6.195253 4.786569 5.642124 3.102068 1.358620 7 N 7.521480 4.639829 5.517699 4.776116 2.198799 8 N 2.566950 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655766 13.353240 9.107035 10.522620 10 C 7.371356 5.257153 5.601359 4.200873 2.081944 11 C 6.333110 3.419195 5.444916 4.108494 1.349967 12 C 3.972752 2.954428 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767844 3.929562 5.584692 2.916127 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316164 17 C 1.712778 6.225654 9.545144 5.027332 5.968514 18 C 2.547732 6.283743 8.836650 4.141416 5.495395 19 C 8.185857 11.530425 12.433128 8.066908 9.504883 20 C 3.980545 7.573194 9.575706 4.831142 6.284406 21 C 4.689027 8.672845 10.953685 6.185118 7.344653 22 C 6.064040 9.901532 11.777621 7.072150 8.287486 23 C 6.766773 10.173405 11.375288 6.857110 8.319873 24 C 6.303004 9.258989 10.055496 5.665710 7.401318 25 C 4.991267 7.934450 9.086666 4.519701 6.333490 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626859 2.350610 2.642181 3.596461 28 C 7.550393 4.080994 1.347045 4.027777 4.537797 29 C 7.772226 3.622122 2.354021 4.941210 4.900573 30 C 6.839013 2.350311 3.611551 4.792171 4.388053 31 C 5.521167 1.361283 4.067239 3.678920 3.379328 32 H 8.287190 6.308308 5.978224 4.876679 3.123476 33 H 6.261983 2.781400 5.684707 4.652533 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421776 35 H 2.827727 2.316082 6.167299 3.358816 4.033116 36 H 2.444855 7.112508 10.621202 6.089029 6.869033 37 H 4.402770 8.686781 11.475997 6.703904 7.605725 38 H 6.756448 10.767654 12.835865 8.107758 9.165112 39 H 7.133432 9.701814 9.904216 5.828866 7.706016 40 H 4.942602 7.310853 8.057561 3.620668 5.761753 41 H 6.559473 4.515544 2.591270 2.246994 3.837711 42 H 8.803280 4.510668 2.595920 5.984756 5.857771 43 H 7.264571 2.562312 4.511242 5.760903 5.065350 44 H 3.722408 2.353767 6.364870 3.362122 2.057698 45 H 3.608893 3.924612 6.695733 2.604274 2.064520 46 H 4.261738 4.762674 5.517311 2.577103 5.221341 47 H 3.561549 4.510444 6.540255 3.914635 5.947737 48 H 4.657980 3.647272 4.821306 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856034 6.720894 0.000000 9 N 9.880384 12.119894 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952665 0.000000 11 C 2.215242 1.322381 5.802420 11.828405 2.082995 12 C 2.447473 3.601515 3.330017 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873499 3.149658 10.342602 6.713840 16 C 4.969039 6.487229 1.306935 8.894886 6.191882 17 C 6.459076 8.140166 2.311142 7.761824 7.728999 18 C 5.744221 7.660536 1.378913 6.863047 7.061681 19 C 8.941315 11.189118 6.481599 1.169066 10.067378 20 C 6.237572 8.344116 2.458080 5.399325 7.546451 21 C 7.286041 9.360429 3.740119 4.834658 8.561283 22 C 8.038986 10.194137 4.881402 3.513951 9.270706 23 C 7.881969 10.123270 5.089519 2.593180 9.077237 24 C 6.922374 9.191461 4.239566 3.515749 8.125021 25 C 6.039190 8.263499 2.856004 4.837378 7.312744 26 C 3.643246 4.128040 4.446671 11.409489 4.248030 27 C 3.952119 4.385782 5.226629 11.642114 4.357477 28 C 4.918927 4.777875 6.574989 12.974513 5.004460 29 C 5.552609 4.951067 7.235638 14.029524 5.518918 30 C 5.332184 4.711062 6.699509 13.846436 5.424419 31 C 4.435199 4.291557 5.366327 12.599317 4.814526 32 H 2.100168 2.148738 6.885949 10.973614 1.081388 33 H 3.241929 2.153459 6.144768 12.585958 3.145405 34 H 3.443892 5.363327 2.010191 8.228216 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347317 9.004024 3.354551 7.716394 8.599030 37 H 7.700595 9.645747 4.088898 5.638207 8.961926 38 H 8.930877 11.043919 5.844187 3.493941 10.136591 39 H 7.083651 9.357094 4.875632 3.497669 8.213510 40 H 5.453524 7.657766 2.495828 5.652341 6.713960 41 H 3.856478 4.717922 4.988228 10.872141 4.372494 42 H 6.461342 5.622914 8.310418 15.045033 6.277032 43 H 6.113333 5.232333 7.451141 14.734225 6.123192 44 H 3.296974 3.924174 3.825355 10.739001 4.120956 45 H 2.625371 4.224163 2.732718 9.029412 3.830986 46 H 5.624530 7.047695 2.957848 9.607866 6.689420 47 H 6.661498 7.842824 3.453825 10.519045 7.715660 48 H 5.895607 6.772262 4.157421 11.301403 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100244 4.665223 4.790985 3.907863 4.701208 18 C 6.752526 4.300294 4.268138 3.664742 4.344841 19 C 10.824860 8.918111 8.954649 8.915427 9.236509 20 C 7.604730 5.292656 5.291704 4.925258 5.461590 21 C 8.635641 6.386921 6.566386 6.147953 6.742717 22 C 9.596796 7.465776 7.634574 7.344875 7.855235 23 C 9.653682 7.627993 7.656015 7.542655 7.914030 24 C 8.744910 6.740535 6.597703 6.588671 6.859728 25 C 7.683108 5.526186 5.331795 5.225053 5.556329 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883236 3.605630 2.533142 3.606132 3.647278 28 C 4.445685 4.741535 3.805401 4.755037 4.661643 29 C 4.505434 5.089123 4.347359 5.119209 5.140532 30 C 3.956285 4.385211 3.843009 4.429215 4.714281 31 C 3.284798 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550392 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970107 5.605942 5.843113 4.944191 5.711595 37 H 8.835376 6.575814 6.874485 6.320231 7.015886 38 H 10.448270 8.352274 8.609773 8.280079 8.829040 39 H 9.027948 7.177381 6.926028 7.062038 7.208183 40 H 7.096722 4.991543 4.581049 4.591885 4.798155 41 H 4.367044 3.856999 2.731054 3.843269 3.763803 42 H 5.321655 6.136786 5.430822 6.169834 6.107952 43 H 4.457036 5.054903 4.690579 5.111397 5.450631 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806147 24 C 5.537403 4.951561 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587200 10.638898 7.431945 28 C 6.124172 8.520644 7.937115 11.989096 8.813137 29 C 6.565298 8.951098 8.559979 13.004778 9.582455 30 C 5.851571 8.152258 7.944985 12.773382 9.095205 31 C 4.507566 6.787435 6.584072 11.507729 7.753432 32 H 7.057046 8.507906 7.740649 10.170743 8.059787 33 H 5.518748 7.246700 7.083314 11.545644 8.085257 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326680 9.801133 5.695620 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905263 7.166947 6.337469 9.912355 7.000303 42 H 7.629593 10.017275 9.638269 14.034360 10.657042 43 H 6.491892 8.693152 8.630864 13.643547 9.852467 44 H 3.087392 4.704213 4.657571 9.628751 5.810781 45 H 2.635486 3.934286 3.485103 7.940277 4.364390 46 H 2.767035 4.827865 4.182985 8.539178 5.062357 47 H 2.709160 4.544883 4.408954 9.405560 5.572301 48 H 3.437284 5.731460 5.399260 10.211814 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729251 27 C 8.786545 9.710290 9.469292 8.228962 7.124395 28 C 10.167529 11.096465 10.839083 9.581546 8.497250 29 C 10.895243 11.921837 11.793653 10.595613 9.433061 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975846 10.115790 10.201885 9.148841 7.875294 32 H 9.038099 9.613051 9.299429 8.348143 7.687471 33 H 9.095380 10.151501 10.316425 9.440593 8.298577 34 H 5.222339 6.105611 5.921185 4.764072 3.572306 35 H 6.809047 8.077985 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142796 1.084555 41 H 8.376253 9.187214 8.812777 7.516663 6.511049 42 H 11.975129 12.993441 12.840455 11.623784 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800201 7.975524 8.298644 7.513062 6.253809 45 H 5.387976 6.442661 6.650920 5.853925 4.671860 46 H 6.405686 7.389110 7.279688 6.133614 4.911917 47 H 6.747354 7.898612 8.070648 7.123011 5.823593 48 H 7.807942 8.906282 8.912276 7.802881 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386708 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385020 32 H 5.137270 5.033450 5.599907 6.218224 6.294825 33 H 3.331190 4.159326 4.558573 4.299044 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256384 8.307046 9.583872 9.977578 9.129076 37 H 8.385501 9.232232 10.594553 11.206644 10.528680 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172408 8.265988 9.571938 10.681427 10.616889 40 H 5.888070 6.165052 7.521652 8.513251 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162338 5.134611 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367960 3.681516 4.792440 5.532290 5.331660 47 H 4.013161 4.697800 5.624836 5.984402 5.466740 48 H 2.673780 3.133151 3.901838 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317582 5.221536 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768308 9.359239 8.087266 5.301961 5.188678 37 H 9.148132 9.514223 9.191474 5.773452 6.829424 38 H 11.056752 10.465512 10.980443 7.143301 8.951946 39 H 9.446261 8.324574 9.793605 5.017468 8.071791 40 H 7.105983 7.098509 7.729702 2.723036 5.608295 41 H 3.368773 4.893387 4.849417 3.167186 4.476707 42 H 3.388084 6.892948 5.063736 6.928185 6.006459 43 H 2.136554 7.015326 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244076 46 H 4.338789 7.413632 6.377344 2.599426 3.061066 47 H 4.487574 8.574617 6.704550 3.878335 2.513375 48 H 3.170202 7.589855 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448322 5.499928 42 H 11.038926 12.289242 14.000289 11.671775 9.542825 43 H 9.615555 11.148971 13.137813 11.564773 9.231446 44 H 5.563126 6.821615 8.796150 8.043346 5.808975 45 H 4.830384 5.587911 7.306129 6.369210 4.284221 46 H 5.851982 6.835933 8.407983 6.369382 4.053437 47 H 5.453082 6.920830 8.816594 7.552857 5.192768 48 H 6.739348 8.086655 9.892514 8.071557 5.697264 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469728 7.181296 6.132354 1.771868 0.000000 46 H 3.478384 6.493978 6.183938 4.677958 4.361586 47 H 4.837101 6.901371 6.074940 4.793385 4.918254 48 H 3.442178 5.181587 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849919468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2633 47. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1275 225. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000737 -0.000000480 0.000001621 2 9 -0.000001425 0.000000100 0.000001312 3 9 -0.000002806 0.000000778 -0.000000863 4 8 -0.000000436 0.000000175 -0.000000505 5 7 -0.000000610 0.000000047 -0.000000038 6 7 0.000000056 0.000000160 -0.000000689 7 7 -0.000001032 0.000000087 -0.000000314 8 7 0.000000933 -0.000000254 0.000000203 9 7 0.000003585 -0.000000487 -0.000002050 10 6 -0.000000725 0.000000347 -0.000000954 11 6 -0.000000770 0.000000520 -0.000000129 12 6 -0.000000298 -0.000000067 0.000000369 13 6 -0.000000658 0.000000051 0.000000279 14 6 -0.000000379 -0.000000004 0.000000650 15 6 -0.000000863 0.000000075 0.000000593 16 6 -0.000000041 -0.000000069 0.000000777 17 6 0.000001305 -0.000000381 0.000000961 18 6 0.000000994 -0.000000327 0.000000536 19 6 0.000002904 -0.000000278 -0.000001865 20 6 0.000001805 -0.000000389 -0.000000143 21 6 0.000002403 -0.000000575 0.000000176 22 6 0.000003118 -0.000000672 -0.000000538 23 6 0.000002813 -0.000000509 -0.000001053 24 6 0.000001978 -0.000000294 -0.000001001 25 6 0.000001727 -0.000000300 -0.000000755 26 6 -0.000001252 0.000000252 0.000000200 27 6 -0.000001702 0.000000461 -0.000000452 28 6 -0.000002358 0.000000574 -0.000000308 29 6 -0.000002651 0.000000540 0.000000193 30 6 -0.000002386 0.000000456 0.000000682 31 6 -0.000001813 0.000000314 0.000000784 32 1 -0.000000613 0.000000327 -0.000001379 33 1 -0.000001141 0.000000136 0.000000612 34 1 -0.000000040 0.000000071 -0.000000367 35 1 -0.000000695 -0.000000016 0.000001236 36 1 0.000001851 -0.000000629 0.000001324 37 1 0.000002564 -0.000000655 0.000000505 38 1 0.000003389 -0.000000693 -0.000000411 39 1 0.000001805 -0.000000111 -0.000001775 40 1 0.000001033 -0.000000085 -0.000000904 41 1 -0.000001529 0.000000476 -0.000000780 42 1 -0.000003262 0.000000717 0.000000168 43 1 -0.000002629 0.000000410 0.000001197 44 1 -0.000000383 -0.000000033 0.000000855 45 1 0.000000263 -0.000000121 0.000000261 46 1 -0.000000675 0.000000132 0.000000141 47 1 -0.000000725 0.000000006 0.000001002 48 1 -0.000001368 0.000000218 0.000000635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003585 RMS 0.000001158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000052 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 85 86 87 182 Trust test= 0.00D+00 RLast= 1.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00167 0.00220 0.00316 0.00578 0.00626 Eigenvalues --- 0.00703 0.00807 0.00983 0.01296 0.01507 Eigenvalues --- 0.01759 0.01857 0.01892 0.01954 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02217 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02334 0.02443 Eigenvalues --- 0.02658 0.02995 0.03806 0.04382 0.04619 Eigenvalues --- 0.04997 0.05239 0.05279 0.05402 0.05598 Eigenvalues --- 0.05729 0.05846 0.06527 0.06876 0.07092 Eigenvalues --- 0.07797 0.08237 0.08688 0.09146 0.12320 Eigenvalues --- 0.12841 0.14793 0.15138 0.15410 0.15668 Eigenvalues --- 0.15855 0.15903 0.15976 0.15995 0.16010 Eigenvalues --- 0.16026 0.16063 0.16305 0.16427 0.17885 Eigenvalues --- 0.19208 0.19302 0.20417 0.20594 0.21460 Eigenvalues --- 0.21732 0.22199 0.22704 0.23073 0.23399 Eigenvalues --- 0.23595 0.24024 0.24750 0.24905 0.24983 Eigenvalues --- 0.25121 0.25341 0.26037 0.26574 0.27087 Eigenvalues --- 0.28388 0.28852 0.30099 0.30381 0.31147 Eigenvalues --- 0.32443 0.33532 0.33818 0.34423 0.34484 Eigenvalues --- 0.34553 0.34705 0.34798 0.34960 0.35333 Eigenvalues --- 0.35400 0.35454 0.35511 0.35526 0.35545 Eigenvalues --- 0.35933 0.35981 0.36074 0.36853 0.37054 Eigenvalues --- 0.38188 0.39237 0.40350 0.41901 0.42242 Eigenvalues --- 0.42699 0.43127 0.44122 0.45314 0.45568 Eigenvalues --- 0.45979 0.46656 0.47067 0.47262 0.48228 Eigenvalues --- 0.48916 0.49405 0.49682 0.50145 0.50436 Eigenvalues --- 0.51781 0.51895 0.53156 0.54522 0.57164 Eigenvalues --- 0.62155 0.62939 1.28097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.74018944D-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= 1.67381916D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000450 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 3.29416 -0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76613 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.273179D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890275 8.119143 6.732519 2 9 0 -1.803777 10.940490 2.996049 3 9 0 2.389833 9.349995 -0.061222 4 8 0 1.184742 8.320884 4.460775 5 7 0 1.092979 11.284486 4.951488 6 7 0 2.380357 11.051878 5.318093 7 7 0 2.220246 12.969416 4.100022 8 7 0 -0.463667 7.306939 6.529714 9 7 0 3.539809 3.964043 12.103397 10 6 0 3.003846 12.093695 4.783390 11 6 0 1.024061 12.419382 4.223702 12 6 0 0.045827 10.324108 5.215890 13 6 0 0.056653 9.131727 4.223251 14 6 0 -1.257234 8.303653 4.407637 15 6 0 -1.270193 7.079250 3.493596 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157582 7.392686 8.099643 18 6 0 -0.862688 7.023909 7.818930 19 6 0 2.790178 4.486661 11.374261 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238643 6.219875 10.101289 22 6 0 0.645797 5.601359 10.966849 23 6 0 1.875801 5.122802 10.486939 24 6 0 2.198795 5.276637 9.130307 25 6 0 1.304629 5.896003 8.273028 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243581 9.251478 1.988599 28 6 0 1.342943 9.736415 0.693252 29 6 0 0.407539 10.602375 0.147272 30 6 0 -0.664470 10.996172 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070343 12.227341 4.902232 33 1 0 0.090700 12.798653 3.829351 34 1 0 1.032282 7.882797 5.316705 35 1 0 -2.099169 8.953713 4.149172 36 1 0 -2.714829 7.264427 9.016374 37 1 0 -1.179096 6.595651 10.492204 38 1 0 0.396910 5.487939 12.016531 39 1 0 3.148568 4.907447 8.758161 40 1 0 1.552445 6.009475 7.223280 41 1 0 1.997061 8.581108 2.381977 42 1 0 0.521074 10.960454 -0.869283 43 1 0 -1.421842 11.678349 0.572182 44 1 0 -0.907445 10.855146 5.170798 45 1 0 0.181778 9.945582 6.231837 46 1 0 -0.407540 6.442085 3.701689 47 1 0 -2.179264 6.492769 3.644796 48 1 0 -1.228691 7.381409 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806421 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235446 4.791635 0.000000 5 N 5.390526 3.511875 5.527328 3.005355 0.000000 6 N 6.195248 4.786572 5.642121 3.102068 1.358620 7 N 7.521477 4.639833 5.517691 4.776113 2.198799 8 N 2.566950 5.242649 7.467060 2.832993 4.553550 9 N 9.351854 12.655769 13.353235 9.107034 10.522626 10 C 7.371352 5.257157 5.601353 4.200871 2.081944 11 C 6.333107 3.419199 5.444909 4.108492 1.349968 12 C 3.972749 2.954430 5.855867 2.424920 1.445254 13 C 4.000767 2.870338 4.883449 1.409422 2.497733 14 C 2.847094 3.040427 5.862306 2.442615 3.834663 15 C 3.767847 3.929560 5.584694 2.916127 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316164 17 C 1.712777 6.225653 9.545143 5.027330 5.968511 18 C 2.547732 6.283743 8.836649 4.141415 5.495395 19 C 8.185856 11.530428 12.433124 8.066907 9.504889 20 C 3.980545 7.573196 9.575704 4.831141 6.284408 21 C 4.689028 8.672847 10.953683 6.185116 7.344654 22 C 6.064041 9.901534 11.777618 7.072149 8.287489 23 C 6.766773 10.173407 11.375285 6.857110 8.319878 24 C 6.303004 9.258992 10.055494 5.665711 7.401325 25 C 4.991266 7.934453 9.086664 4.519701 6.333496 26 C 5.212536 2.375384 3.627741 2.352383 2.869704 27 C 6.393413 3.626859 2.350610 2.642181 3.596458 28 C 7.550394 4.080994 1.347045 4.027776 4.537794 29 C 7.772226 3.622122 2.354021 4.941210 4.900571 30 C 6.839014 2.350311 3.611551 4.792171 4.388053 31 C 5.521167 1.361283 4.067239 3.678920 3.379329 32 H 8.287185 6.308312 5.978220 4.876677 3.123476 33 H 6.261982 2.781404 5.684700 4.652531 2.134586 34 H 4.176941 4.772646 5.737396 0.973540 3.421776 35 H 2.827727 2.316081 6.167301 3.358816 4.033116 36 H 2.444855 7.112507 10.621201 6.089026 6.869029 37 H 4.402771 8.686782 11.475995 6.703902 7.605723 38 H 6.756449 10.767656 12.835862 8.107756 9.165113 39 H 7.133431 9.701817 9.904213 5.828867 7.706025 40 H 4.942601 7.310855 8.057559 3.620670 5.761760 41 H 6.559473 4.515544 2.591270 2.246993 3.837708 42 H 8.803280 4.510668 2.595920 5.984756 5.857769 43 H 7.264571 2.562312 4.511242 5.760904 5.065350 44 H 3.722405 2.353769 6.364869 3.362122 2.057698 45 H 3.608888 3.924614 6.695732 2.604274 2.064520 46 H 4.261740 4.762673 5.517312 2.577103 5.221341 47 H 3.561553 4.510442 6.540257 3.914635 5.947736 48 H 4.657982 3.647269 4.821309 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856034 6.720895 0.000000 9 N 9.880389 12.119901 7.633395 0.000000 10 C 1.326660 1.359378 6.163305 10.952671 0.000000 11 C 2.215242 1.322381 5.802422 11.828412 2.082995 12 C 2.447473 3.601515 3.330019 10.004803 3.473956 13 C 3.207065 4.407287 2.986697 10.046594 4.215799 14 C 4.649058 5.827249 2.475156 10.053286 5.715104 15 C 5.695356 6.873497 3.149657 10.342596 6.713839 16 C 4.969038 6.487229 1.306935 8.894885 6.191881 17 C 6.459071 8.140163 2.311142 7.761824 7.728995 18 C 5.744220 7.660536 1.378913 6.863047 7.061679 19 C 8.941320 11.189125 6.481598 1.169066 10.067383 20 C 6.237573 8.344118 2.458080 5.399325 7.546451 21 C 7.286040 9.360429 3.740119 4.834658 8.561282 22 C 8.038987 10.194139 4.881402 3.513951 9.270706 23 C 7.881973 10.123276 5.089519 2.593179 9.077241 24 C 6.922381 9.191468 4.239566 3.515748 8.125028 25 C 6.039195 8.263504 2.856004 4.837378 7.312749 26 C 3.643246 4.128037 4.446671 11.409489 4.248029 27 C 3.952117 4.385777 5.226629 11.642112 4.357474 28 C 4.918925 4.777869 6.574989 12.974510 5.004457 29 C 5.552608 4.951062 7.235639 14.029522 5.518916 30 C 5.332185 4.711061 6.699510 13.846436 5.424419 31 C 4.435200 4.291557 5.366328 12.599318 4.814527 32 H 2.100167 2.148738 6.885949 10.973620 1.081388 33 H 3.241929 2.153459 6.144771 12.585966 3.145405 34 H 3.443891 5.363326 2.010191 8.228215 4.680080 35 H 5.082798 5.897935 3.324712 10.952834 6.025154 36 H 7.347312 9.004020 3.354551 7.716395 8.599025 37 H 7.700590 9.645745 4.088899 5.638206 8.961922 38 H 8.930876 11.043920 5.844187 3.493941 10.136590 39 H 7.083661 9.357103 4.875631 3.497668 8.213520 40 H 5.453532 7.657772 2.495827 5.652340 6.713967 41 H 3.856475 4.717916 4.988227 10.872137 4.372489 42 H 6.461341 5.622909 8.310418 15.045031 6.277030 43 H 6.113334 5.232333 7.451141 14.734226 6.123193 44 H 3.296974 3.924174 3.825358 10.739008 4.120957 45 H 2.625370 4.224164 2.732721 9.029418 3.830986 46 H 5.624530 7.047693 2.957846 9.607859 6.689419 47 H 6.661498 7.842823 3.453824 10.519039 7.715659 48 H 5.895607 6.772260 4.157420 11.301398 6.752252 11 12 13 14 15 11 C 0.000000 12 C 2.516258 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910350 2.515285 1.500156 2.483935 17 C 7.100243 4.665220 4.790983 3.907863 4.701210 18 C 6.752527 4.300294 4.268137 3.664742 4.344841 19 C 10.824866 8.918115 8.954650 8.915426 9.236505 20 C 7.604733 5.292658 5.291704 4.925257 5.461589 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596799 7.465779 7.634574 7.344875 7.855234 23 C 9.653688 7.627998 7.656016 7.542655 7.914027 24 C 8.744918 6.740541 6.597704 6.588670 6.859723 25 C 7.683114 5.526191 5.331796 5.225052 5.556326 26 C 3.245999 2.521869 1.519405 2.531645 3.014472 27 C 3.883231 3.605628 2.533142 3.606133 3.647280 28 C 4.445680 4.741534 3.805401 4.755038 4.661645 29 C 4.505429 5.089122 4.347359 5.119209 5.140533 30 C 3.956283 4.385210 3.843009 4.429215 4.714281 31 C 3.284798 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114054 6.634985 7.550392 33 H 1.081907 2.836878 3.688179 4.728252 5.888662 34 H 4.666403 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970105 5.605939 5.843111 4.944191 5.711597 37 H 8.835376 6.575813 6.874484 6.320231 7.015887 38 H 10.448273 8.352276 8.609773 8.280079 8.829039 39 H 9.027957 7.177388 6.926030 7.062037 7.208177 40 H 7.096729 4.991550 4.581051 4.591883 4.798150 41 H 4.367038 3.856997 2.731054 3.843269 3.763804 42 H 5.321650 6.136785 5.430822 6.169834 6.107953 43 H 4.457036 5.054903 4.690579 5.111398 5.450630 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295715 1.092663 2.170815 2.845064 4.221616 46 H 6.168473 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700907 3.506855 2.170569 1.092352 48 H 5.798579 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735014 6.606696 5.693982 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010714 2.499013 3.714599 1.404093 22 C 5.977690 4.391885 3.769426 2.450899 2.425881 23 C 6.326916 5.207662 4.269872 1.424114 2.806147 24 C 5.537402 4.951561 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716281 1.403406 26 C 3.852337 6.212164 5.755862 10.343488 6.781645 27 C 4.873577 7.236565 6.587199 10.638896 7.431944 28 C 6.124173 8.520644 7.937114 11.989093 8.813136 29 C 6.565299 8.951098 8.559979 13.004777 9.582454 30 C 5.851572 8.152258 7.944985 12.773382 9.095206 31 C 4.507566 6.787435 6.584072 11.507730 7.753433 32 H 7.057044 8.507900 7.740647 10.170747 8.059787 33 H 5.518749 7.246699 7.083316 11.545652 8.085260 34 H 2.499447 4.261477 3.254186 7.163654 3.862318 35 H 2.115330 4.248110 4.326680 9.801132 5.695620 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833330 2.705004 2.725786 4.580502 2.163292 38 H 6.867835 5.049307 4.643883 2.672602 3.409496 39 H 6.178500 5.896210 4.631602 2.673852 3.409480 40 H 3.770203 4.055316 2.686399 4.591469 2.151778 41 H 4.905262 7.166946 6.337467 9.912351 7.000301 42 H 7.629594 10.017275 9.638269 14.034358 10.657042 43 H 6.491892 8.693152 8.630864 13.643548 9.852468 44 H 3.087393 4.704211 4.657572 9.628757 5.810785 45 H 2.635486 3.934283 3.485103 7.940283 4.364393 46 H 2.767035 4.827866 4.182984 8.539172 5.062355 47 H 2.709161 4.544886 4.408955 9.405555 5.572299 48 H 3.437284 5.731461 5.399260 10.211809 6.507886 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076065 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469290 8.228961 7.124394 28 C 10.167528 11.096463 10.839081 9.581545 8.497249 29 C 10.895243 11.921836 11.793653 10.595613 9.433060 30 C 10.339415 11.460217 11.492285 10.391081 9.145837 31 C 8.975847 10.115791 10.201886 9.148843 7.875295 32 H 9.038097 9.613050 9.299432 8.348149 7.687475 33 H 9.095383 10.151505 10.316432 9.440600 8.298582 34 H 5.222337 6.105609 5.921185 4.764073 3.572306 35 H 6.809047 8.077985 8.404973 7.536916 6.159677 36 H 2.898211 4.226577 5.274752 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146581 1.084731 2.158726 3.409065 3.873536 39 H 3.872940 3.409352 2.157542 1.084833 2.147721 40 H 3.396351 3.873355 3.397384 2.142796 1.084555 41 H 8.376250 9.187211 8.812775 7.516661 6.511047 42 H 11.975129 12.993440 12.840454 11.623783 10.480672 43 H 11.045305 12.216957 12.334993 11.284168 10.008606 44 H 6.800203 7.975528 8.298649 7.513068 6.253815 45 H 5.387977 6.442664 6.650926 5.853933 4.671867 46 H 6.405684 7.389107 7.279683 6.133608 4.911912 47 H 6.747354 7.898611 8.070644 7.123006 5.823588 48 H 7.807941 8.906280 8.912272 7.802877 6.527029 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386708 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393701 1.385020 32 H 5.137270 5.033448 5.599904 6.218223 6.294826 33 H 3.331187 4.159321 4.558566 4.299038 3.487298 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256383 8.307045 9.583872 9.977577 9.129076 37 H 8.385500 9.232230 10.594552 11.206644 10.528681 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172409 8.265987 9.571936 10.681426 10.616890 40 H 5.888071 6.165052 7.521651 8.513250 8.321521 41 H 2.148822 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134610 5.198932 4.239024 45 H 3.452433 4.428800 5.662859 6.124074 5.460021 46 H 3.367961 3.681517 4.792442 5.532292 5.331661 47 H 4.013162 4.697801 5.624838 5.984404 5.466740 48 H 2.673780 3.133153 3.901840 4.280967 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780013 0.000000 33 H 2.916801 4.161133 0.000000 34 H 4.429248 5.317580 5.221536 0.000000 35 H 2.806973 7.024715 4.436371 3.509413 0.000000 36 H 7.768307 9.359233 8.087266 5.301959 5.188678 37 H 9.148133 9.514217 9.191476 5.773450 6.829425 38 H 11.056753 10.465510 10.980448 7.143299 8.951946 39 H 9.446262 8.324584 9.793613 5.017469 8.071790 40 H 7.105984 7.098516 7.729709 2.723038 5.608294 41 H 3.368773 4.893383 4.849411 3.167185 4.476708 42 H 3.388084 6.892946 5.063730 6.928185 6.006461 43 H 2.136554 7.015328 3.761916 6.552819 4.547227 44 H 2.960302 5.170437 2.563786 3.552278 2.465639 45 H 4.145731 4.700554 3.730986 2.411618 3.244075 46 H 4.338789 7.413631 6.377343 2.599426 3.061066 47 H 4.487573 8.574617 6.704549 3.878335 2.513375 48 H 3.170201 7.589854 5.745139 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232445 0.000000 38 H 4.673304 2.456501 0.000000 39 H 6.324670 4.958388 4.304134 0.000000 40 H 4.795802 4.300091 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448320 5.499927 42 H 11.038927 12.289242 14.000287 11.671774 9.542824 43 H 9.615555 11.148972 13.137814 11.564775 9.231447 44 H 5.563124 6.821616 8.796153 8.043353 5.808981 45 H 4.830380 5.587910 7.306131 6.369219 4.284229 46 H 5.851983 6.835932 8.407981 6.369374 4.053430 47 H 5.453085 6.920832 8.816593 7.552850 5.192762 48 H 6.739350 8.086656 9.892513 8.071551 5.697259 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207603 4.699951 0.000000 45 H 4.469727 7.181295 6.132355 1.771868 0.000000 46 H 3.478386 6.493979 6.183938 4.677959 4.361587 47 H 4.837103 6.901373 6.074939 4.793385 4.918254 48 H 3.442180 5.181589 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420622 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850950081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000002 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2201. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2950 940. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2201. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3070 1642. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 4 cycles NFock= 4 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 0.000000628 -0.000000329 0.000001421 2 9 -0.000001292 0.000000089 0.000001279 3 9 -0.000002637 0.000000740 -0.000000968 4 8 -0.000000494 0.000000181 -0.000000385 5 7 -0.000000408 0.000000248 -0.000000148 6 7 -0.000000555 0.000000157 -0.000000720 7 7 -0.000000973 0.000000506 -0.000000554 8 7 0.000000354 -0.000000108 0.000000275 9 7 0.000003563 -0.000000479 -0.000002046 10 6 -0.000000520 0.000000234 -0.000000855 11 6 -0.000000999 -0.000000179 0.000000350 12 6 -0.000000184 0.000000046 0.000000317 13 6 -0.000000656 0.000000222 0.000000122 14 6 -0.000000576 -0.000000023 0.000000830 15 6 -0.000000826 0.000000103 0.000000639 16 6 0.000000395 -0.000000239 0.000000782 17 6 0.000001476 -0.000000576 0.000001120 18 6 0.000001454 -0.000000389 0.000000391 19 6 0.000003447 -0.000000648 -0.000001372 20 6 0.000001690 -0.000000353 -0.000000090 21 6 0.000002444 -0.000000523 -0.000000148 22 6 0.000002641 -0.000000471 -0.000000414 23 6 0.000002597 -0.000000371 -0.000001140 24 6 0.000002072 -0.000000213 -0.000001548 25 6 0.000001400 -0.000000160 -0.000000798 26 6 -0.000001563 0.000000334 0.000000238 27 6 -0.000001780 0.000000429 -0.000000232 28 6 -0.000002467 0.000000656 -0.000000442 29 6 -0.000002833 0.000000646 0.000000208 30 6 -0.000002343 0.000000349 0.000000853 31 6 -0.000001619 0.000000222 0.000000691 32 1 -0.000000468 0.000000373 -0.000001419 33 1 -0.000001081 0.000000166 0.000000580 34 1 0.000000014 0.000000053 -0.000000432 35 1 -0.000000640 -0.000000083 0.000001226 36 1 0.000001788 -0.000000628 0.000001383 37 1 0.000002598 -0.000000678 0.000000524 38 1 0.000003419 -0.000000732 -0.000000308 39 1 0.000001956 -0.000000177 -0.000001759 40 1 0.000001052 -0.000000112 -0.000000810 41 1 -0.000001452 0.000000446 -0.000000805 42 1 -0.000003241 0.000000697 0.000000187 43 1 -0.000002588 0.000000384 0.000001199 44 1 -0.000000241 -0.000000095 0.000000859 45 1 0.000000254 -0.000000058 0.000000179 46 1 -0.000000715 0.000000144 0.000000121 47 1 -0.000000716 -0.000000002 0.000000989 48 1 -0.000001375 0.000000203 0.000000633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003563 RMS 0.000001158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000059 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 84 85 86 87 183 DE= -1.59D-11 DEPred=-1.27D-12 R= 1.25D+01 Trust test= 1.25D+01 RLast= 1.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00168 0.00220 0.00314 0.00578 0.00627 Eigenvalues --- 0.00703 0.00808 0.00986 0.01302 0.01507 Eigenvalues --- 0.01758 0.01857 0.01893 0.01955 0.01989 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02217 0.02229 Eigenvalues --- 0.02242 0.02251 0.02270 0.02336 0.02444 Eigenvalues --- 0.02662 0.02994 0.03805 0.04380 0.04618 Eigenvalues --- 0.04996 0.05237 0.05281 0.05402 0.05598 Eigenvalues --- 0.05730 0.05844 0.06527 0.06871 0.07092 Eigenvalues --- 0.07796 0.08234 0.08689 0.09146 0.12320 Eigenvalues --- 0.12834 0.14791 0.15130 0.15410 0.15665 Eigenvalues --- 0.15856 0.15902 0.15976 0.15996 0.16010 Eigenvalues --- 0.16028 0.16063 0.16304 0.16426 0.17893 Eigenvalues --- 0.19205 0.19300 0.20455 0.20589 0.21457 Eigenvalues --- 0.21731 0.22204 0.22702 0.23077 0.23389 Eigenvalues --- 0.23598 0.24019 0.24725 0.24900 0.24985 Eigenvalues --- 0.25136 0.25334 0.26061 0.26578 0.27044 Eigenvalues --- 0.28396 0.28865 0.30116 0.30376 0.31139 Eigenvalues --- 0.32413 0.33538 0.33812 0.34425 0.34482 Eigenvalues --- 0.34554 0.34696 0.34782 0.34970 0.35328 Eigenvalues --- 0.35399 0.35463 0.35511 0.35525 0.35547 Eigenvalues --- 0.35938 0.35977 0.36078 0.36839 0.37053 Eigenvalues --- 0.38201 0.39216 0.40400 0.41704 0.42259 Eigenvalues --- 0.42713 0.43121 0.44125 0.45332 0.45689 Eigenvalues --- 0.45932 0.46657 0.47076 0.47270 0.48231 Eigenvalues --- 0.48927 0.49494 0.49630 0.50165 0.50442 Eigenvalues --- 0.51782 0.51886 0.53153 0.54553 0.57159 Eigenvalues --- 0.62160 0.62992 1.28093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.19379686D-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= 1.68197750D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000509 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 -0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 -0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76613 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 -0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 -0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 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1.98707 A40 2.13953 -0.00000 0.00000 -0.00000 -0.00000 2.13953 A41 2.15658 0.00000 0.00000 0.00000 0.00000 2.15658 A42 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A43 2.10245 0.00000 0.00000 -0.00000 -0.00000 2.10245 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20323 -0.00000 0.00000 -0.00000 -0.00000 2.20323 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A51 2.11139 0.00000 0.00000 0.00000 0.00000 2.11139 A52 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A54 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A55 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A56 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A57 2.09630 0.00000 0.00000 -0.00000 -0.00000 2.09630 A58 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A59 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08829 A60 2.09317 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A61 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A62 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A63 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A64 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 -0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07471 0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 -0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A78 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 -0.00000 0.00000 -0.00000 -0.00000 2.12053 A80 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A81 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A82 2.05418 -0.00000 0.00000 -0.00000 -0.00000 2.05418 A83 2.15122 0.00000 0.00000 0.00000 0.00000 2.15122 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12077 -0.00000 0.00000 -0.00000 -0.00000 -3.12078 D5 1.21597 0.00000 0.00000 -0.00000 -0.00000 1.21597 D6 -0.88239 -0.00000 0.00000 -0.00000 -0.00000 -0.88239 D7 -2.97685 0.00000 0.00000 0.00000 0.00000 -2.97685 D8 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D9 3.04117 -0.00000 0.00000 0.00000 0.00000 3.04117 D10 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D11 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D12 -3.03408 0.00000 0.00000 -0.00000 -0.00000 -3.03408 D13 0.12438 -0.00000 0.00000 -0.00000 -0.00000 0.12438 D14 -1.35391 -0.00000 0.00000 0.00000 0.00000 -1.35391 D15 2.79310 -0.00000 0.00000 0.00000 0.00000 2.79310 D16 0.75410 0.00000 0.00000 0.00000 0.00000 0.75411 D17 1.65459 0.00000 0.00000 0.00000 0.00000 1.65460 D18 -0.48158 -0.00000 0.00000 0.00000 0.00000 -0.48157 D19 -2.52057 0.00000 0.00000 0.00000 0.00000 -2.52057 D20 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D21 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D22 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D23 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D24 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D25 3.13275 0.00000 0.00000 0.00000 0.00000 3.13275 D26 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D27 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D28 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D29 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14094 D30 1.21866 -0.00000 0.00000 0.00000 0.00000 1.21866 D31 -2.95184 0.00000 0.00000 0.00000 0.00000 -2.95184 D32 -0.83302 -0.00000 0.00000 0.00000 0.00000 -0.83302 D33 -2.95927 0.00000 0.00000 0.00000 0.00000 -2.95926 D34 -0.84658 0.00000 0.00000 0.00000 0.00000 -0.84658 D35 1.27224 -0.00000 0.00000 0.00000 0.00000 1.27224 D36 -0.87873 -0.00000 0.00000 0.00000 0.00000 -0.87873 D37 1.23395 -0.00000 0.00000 0.00000 0.00000 1.23395 D38 -2.93041 -0.00000 0.00000 0.00000 0.00000 -2.93041 D39 -0.99108 0.00000 0.00000 0.00000 0.00000 -0.99108 D40 1.14850 0.00000 0.00000 0.00000 0.00000 1.14850 D41 -3.07705 0.00000 0.00000 0.00000 0.00000 -3.07705 D42 -3.09853 0.00000 0.00000 0.00000 0.00000 -3.09853 D43 -0.95895 0.00000 0.00000 0.00000 0.00000 -0.95895 D44 1.09869 0.00000 0.00000 0.00000 0.00000 1.09869 D45 1.06549 -0.00000 0.00000 -0.00000 -0.00000 1.06549 D46 -3.07812 -0.00000 0.00000 -0.00000 -0.00000 -3.07812 D47 -1.02049 0.00000 0.00000 0.00000 0.00000 -1.02049 D48 0.01566 0.00000 0.00000 0.00000 0.00000 0.01566 D49 -3.09956 0.00000 0.00000 0.00000 0.00000 -3.09956 D50 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 D51 -1.01524 0.00000 0.00000 0.00000 0.00000 -1.01524 D52 -2.07864 0.00000 0.00000 0.00000 0.00000 -2.07864 D53 1.08932 0.00000 0.00000 0.00000 0.00000 1.08932 D54 1.02079 0.00000 0.00000 -0.00000 -0.00000 1.02079 D55 3.11785 0.00000 0.00000 -0.00000 -0.00000 3.11785 D56 -1.07039 0.00000 0.00000 -0.00000 -0.00000 -1.07039 D57 -1.11987 -0.00000 0.00000 -0.00000 -0.00000 -1.11987 D58 0.97719 -0.00000 0.00000 -0.00000 -0.00000 0.97719 D59 3.07214 -0.00000 0.00000 -0.00000 -0.00000 3.07214 D60 3.09148 0.00000 0.00000 -0.00000 -0.00000 3.09148 D61 -1.09465 0.00000 0.00000 -0.00000 -0.00000 -1.09465 D62 1.00030 0.00000 0.00000 -0.00000 -0.00000 1.00030 D63 2.27946 0.00000 0.00000 0.00000 0.00000 2.27946 D64 -0.86686 0.00000 0.00000 0.00000 0.00000 -0.86686 D65 -1.85464 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13860 D85 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D86 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D87 -3.12735 0.00000 0.00000 0.00000 0.00000 -3.12735 D88 0.00890 0.00000 0.00000 0.00000 0.00000 0.00890 D89 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D90 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D91 0.00416 0.00000 0.00000 -0.00000 -0.00000 0.00416 D92 -3.13587 -0.00000 0.00000 -0.00000 -0.00000 -3.13587 D93 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D98 -3.13541 -0.00000 0.00000 -0.00000 -0.00000 -3.13541 D99 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D100 0.00433 -0.00000 0.00000 -0.00000 -0.00000 0.00433 D101 -3.12288 -0.00000 0.00000 -0.00000 -0.00000 -3.12288 D102 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 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 0.000005 0.000004 NO Predicted change in Energy=-1.558991D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119137 6.732516 2 9 0 -1.803773 10.940495 2.996054 3 9 0 2.389827 9.349992 -0.061227 4 8 0 1.184742 8.320881 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051874 5.318092 7 7 0 2.220249 12.969415 4.100026 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539811 3.964054 12.103403 10 6 0 3.003850 12.093691 4.783390 11 6 0 1.024065 12.419381 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303653 4.407636 15 6 0 -1.270195 7.079251 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157584 7.392679 8.099640 18 6 0 -0.862688 7.023906 7.818928 19 6 0 2.790180 4.486669 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219872 10.101287 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875802 5.122807 10.486942 24 6 0 2.198798 5.276644 9.130310 25 6 0 1.304631 5.896008 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988597 28 6 0 1.342939 9.736414 0.693250 29 6 0 0.407535 10.602376 0.147272 30 6 0 -0.664470 10.996175 0.941097 31 6 0 -0.760945 10.509901 2.234352 32 1 0 4.070347 12.227336 4.902231 33 1 0 0.090703 12.798654 3.829359 34 1 0 1.032282 7.882794 5.316702 35 1 0 -2.099169 8.953714 4.149172 36 1 0 -2.714832 7.264417 9.016370 37 1 0 -1.179102 6.595644 10.492200 38 1 0 0.396905 5.487937 12.016531 39 1 0 3.148574 4.907459 8.758165 40 1 0 1.552449 6.009482 7.223282 41 1 0 1.997058 8.581104 2.381973 42 1 0 0.521069 10.960455 -0.869284 43 1 0 -1.421842 11.678355 0.572187 44 1 0 -0.907440 10.855145 5.170801 45 1 0 0.181782 9.945578 6.231837 46 1 0 -0.407543 6.442085 3.701685 47 1 0 -2.179267 6.492771 3.644794 48 1 0 -1.228695 7.381412 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390531 3.511872 5.527331 3.005355 0.000000 6 N 6.195254 4.786569 5.642124 3.102068 1.358620 7 N 7.521481 4.639830 5.517699 4.776116 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655766 13.353240 9.107036 10.522619 10 C 7.371357 5.257154 5.601359 4.200873 2.081944 11 C 6.333111 3.419196 5.444916 4.108494 1.349967 12 C 3.972753 2.954428 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767843 3.929561 5.584691 2.916127 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316165 17 C 1.712778 6.225654 9.545144 5.027332 5.968515 18 C 2.547732 6.283743 8.836650 4.141416 5.495395 19 C 8.185857 11.530425 12.433129 8.066908 9.504883 20 C 3.980545 7.573194 9.575706 4.831142 6.284405 21 C 4.689026 8.672845 10.953685 6.185118 7.344653 22 C 6.064040 9.901531 11.777621 7.072150 8.287486 23 C 6.766773 10.173404 11.375288 6.857110 8.319873 24 C 6.303004 9.258989 10.055496 5.665710 7.401317 25 C 4.991267 7.934450 9.086666 4.519700 6.333489 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027776 4.537797 29 C 7.772226 3.622122 2.354021 4.941210 4.900573 30 C 6.839014 2.350311 3.611551 4.792171 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287191 6.308308 5.978225 4.876679 3.123476 33 H 6.261985 2.781401 5.684707 4.652533 2.134586 34 H 4.176944 4.772646 5.737396 0.973540 3.421776 35 H 2.827727 2.316082 6.167299 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089029 6.869034 37 H 4.402769 8.686780 11.475997 6.703903 7.605724 38 H 6.756448 10.767654 12.835865 8.107758 9.165111 39 H 7.133432 9.701814 9.904215 5.828866 7.706015 40 H 4.942602 7.310853 8.057561 3.620668 5.761752 41 H 6.559473 4.515544 2.591270 2.246993 3.837711 42 H 8.803280 4.510668 2.595920 5.984756 5.857771 43 H 7.264571 2.562312 4.511242 5.760903 5.065350 44 H 3.722410 2.353767 6.364870 3.362122 2.057698 45 H 3.608894 3.924612 6.695733 2.604274 2.064520 46 H 4.261738 4.762674 5.517310 2.577103 5.221341 47 H 3.561548 4.510444 6.540255 3.914635 5.947737 48 H 4.657979 3.647272 4.821306 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880382 12.119893 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952664 0.000000 11 C 2.215242 1.322381 5.802419 11.828404 2.082995 12 C 2.447473 3.601515 3.330016 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695357 6.873499 3.149659 10.342602 6.713840 16 C 4.969039 6.487230 1.306935 8.894886 6.191883 17 C 6.459076 8.140167 2.311142 7.761823 7.728999 18 C 5.744221 7.660536 1.378913 6.863047 7.061680 19 C 8.941314 11.189117 6.481599 1.169066 10.067377 20 C 6.237571 8.344116 2.458080 5.399326 7.546450 21 C 7.286041 9.360428 3.740119 4.834658 8.561282 22 C 8.038985 10.194136 4.881402 3.513952 9.270705 23 C 7.881968 10.123269 5.089519 2.593180 9.077236 24 C 6.922373 9.191459 4.239566 3.515749 8.125020 25 C 6.039189 8.263498 2.856004 4.837379 7.312742 26 C 3.643246 4.128040 4.446671 11.409489 4.248031 27 C 3.952119 4.385782 5.226629 11.642114 4.357478 28 C 4.918928 4.777876 6.574989 12.974513 5.004461 29 C 5.552610 4.951068 7.235638 14.029524 5.518919 30 C 5.332184 4.711063 6.699509 13.846436 5.424420 31 C 4.435199 4.291557 5.366327 12.599317 4.814527 32 H 2.100168 2.148738 6.885949 10.973613 1.081388 33 H 3.241929 2.153459 6.144768 12.585957 3.145405 34 H 3.443891 5.363327 2.010191 8.228216 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347318 9.004025 3.354551 7.716394 8.599031 37 H 7.700594 9.645746 4.088898 5.638207 8.961926 38 H 8.930877 11.043918 5.844187 3.493941 10.136590 39 H 7.083649 9.357092 4.875632 3.497670 8.213508 40 H 5.453522 7.657764 2.495828 5.652341 6.713959 41 H 3.856478 4.717923 4.988228 10.872141 4.372494 42 H 6.461342 5.622915 8.310417 15.045033 6.277033 43 H 6.113333 5.232334 7.451140 14.734225 6.123193 44 H 3.296974 3.924174 3.825354 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047695 2.957848 9.607867 6.689420 47 H 6.661498 7.842824 3.453825 10.519046 7.715660 48 H 5.895608 6.772262 4.157422 11.301404 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910350 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790985 3.907863 4.701208 18 C 6.752525 4.300294 4.268137 3.664742 4.344841 19 C 10.824859 8.918110 8.954649 8.915428 9.236510 20 C 7.604729 5.292655 5.291704 4.925258 5.461590 21 C 8.635641 6.386920 6.566385 6.147953 6.742717 22 C 9.596795 7.465776 7.634573 7.344875 7.855235 23 C 9.653681 7.627993 7.656015 7.542655 7.914031 24 C 8.744909 6.740535 6.597702 6.588671 6.859729 25 C 7.683107 5.526185 5.331795 5.225053 5.556330 26 C 3.246002 2.521869 1.519405 2.531644 3.014471 27 C 3.883236 3.605629 2.533142 3.606132 3.647278 28 C 4.445686 4.741535 3.805401 4.755037 4.661643 29 C 4.505434 5.089123 4.347359 5.119208 5.140531 30 C 3.956285 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044800 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970108 5.605943 5.843113 4.944191 5.711595 37 H 8.835375 6.575813 6.874484 6.320230 7.015886 38 H 10.448270 8.352273 8.609773 8.280079 8.829040 39 H 9.027947 7.177380 6.926028 7.062038 7.208184 40 H 7.096721 4.991543 4.581049 4.591885 4.798156 41 H 4.367044 3.856998 2.731054 3.843269 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107952 43 H 4.457037 5.054903 4.690578 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147528 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269871 1.424114 2.806148 24 C 5.537403 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638898 7.431944 28 C 6.124172 8.520644 7.937114 11.989096 8.813137 29 C 6.565298 8.951098 8.559978 13.004778 9.582454 30 C 5.851571 8.152258 7.944984 12.773382 9.095205 31 C 4.507566 6.787435 6.584072 11.507729 7.753432 32 H 7.057046 8.507906 7.740649 10.170741 8.059786 33 H 5.518748 7.246700 7.083314 11.545644 8.085256 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705002 2.725785 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409480 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912355 7.000303 42 H 7.629593 10.017275 9.638269 14.034360 10.657042 43 H 6.491891 8.693152 8.630863 13.643547 9.852466 44 H 3.087393 4.704213 4.657571 9.628751 5.810781 45 H 2.635486 3.934287 3.485103 7.940276 4.364389 46 H 2.767035 4.827865 4.182985 8.539179 5.062358 47 H 2.709160 4.544882 4.408954 9.405561 5.572301 48 H 3.437284 5.731459 5.399260 10.211815 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953350 6.729250 27 C 8.786544 9.710289 9.469292 8.228961 7.124394 28 C 10.167529 11.096465 10.839083 9.581546 8.497250 29 C 10.895243 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391080 9.145836 31 C 8.975846 10.115790 10.201885 9.148841 7.875293 32 H 9.038098 9.613050 9.299427 8.348141 7.687469 33 H 9.095379 10.151500 10.316425 9.440592 8.298576 34 H 5.222339 6.105611 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226575 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376252 9.187214 8.812777 7.516662 6.511048 42 H 11.975129 12.993441 12.840455 11.623784 10.480672 43 H 11.045304 12.216955 12.334992 11.284166 10.008605 44 H 6.800200 7.975523 8.298643 7.513061 6.253808 45 H 5.387975 6.442661 6.650919 5.853925 4.671859 46 H 6.405686 7.389110 7.279689 6.133615 4.911918 47 H 6.747354 7.898612 8.070648 7.123012 5.823593 48 H 7.807942 8.906282 8.912277 7.802882 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137271 5.033451 5.599908 6.218225 6.294826 33 H 3.331190 4.159326 4.558573 4.299045 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385500 9.232231 10.594553 11.206643 10.528679 38 H 10.114413 10.744326 12.131002 12.924276 12.415008 39 H 8.172408 8.265988 9.571938 10.681426 10.616889 40 H 5.888070 6.165052 7.521652 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162338 5.134611 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367960 3.681515 4.792439 5.532290 5.331660 47 H 4.013161 4.697800 5.624835 5.984402 5.466740 48 H 2.673780 3.133152 3.901838 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317581 5.221536 0.000000 35 H 2.806973 7.024716 4.436371 3.509413 0.000000 36 H 7.768308 9.359239 8.087267 5.301962 5.188678 37 H 9.148132 9.514222 9.191474 5.773452 6.829423 38 H 11.056752 10.465511 10.980443 7.143301 8.951945 39 H 9.446260 8.324572 9.793604 5.017468 8.071791 40 H 7.105983 7.098507 7.729701 2.723035 5.608295 41 H 3.368773 4.893387 4.849417 3.167186 4.476707 42 H 3.388084 6.892949 5.063737 6.928185 6.006459 43 H 2.136554 7.015327 3.761919 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730984 2.411617 3.244076 46 H 4.338789 7.413632 6.377344 2.599426 3.061066 47 H 4.487574 8.574618 6.704550 3.878336 2.513375 48 H 3.170201 7.589856 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673302 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448322 5.499927 42 H 11.038926 12.289242 14.000288 11.671774 9.542825 43 H 9.615555 11.148970 13.137812 11.564773 9.231446 44 H 5.563127 6.821615 8.796149 8.043345 5.808974 45 H 4.830385 5.587911 7.306128 6.369209 4.284220 46 H 5.851982 6.835932 8.407984 6.369383 4.053438 47 H 5.453081 6.920829 8.816594 7.552858 5.192769 48 H 6.739347 8.086654 9.892514 8.071559 5.697265 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469728 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493977 6.183937 4.677958 4.361586 47 H 4.837101 6.901371 6.074939 4.793385 4.918254 48 H 3.442178 5.181587 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850025141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000002 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 489. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3519 3374. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 940. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1275 225. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 Conv=0.56D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000482 -0.000000324 0.000001419 2 9 -0.000001292 0.000000047 0.000001225 3 9 -0.000002686 0.000000731 -0.000000941 4 8 -0.000000514 0.000000155 -0.000000357 5 7 -0.000000204 0.000000151 -0.000000086 6 7 -0.000000594 0.000000231 -0.000000838 7 7 -0.000001012 0.000000477 -0.000000547 8 7 0.000000388 -0.000000094 0.000000293 9 7 0.000003626 -0.000000514 -0.000002001 10 6 -0.000000390 0.000000104 -0.000000744 11 6 -0.000001174 -0.000000097 0.000000206 12 6 -0.000000188 0.000000163 0.000000397 13 6 -0.000000680 0.000000117 0.000000198 14 6 -0.000000523 0.000000040 0.000000792 15 6 -0.000000859 0.000000079 0.000000600 16 6 0.000000512 -0.000000300 0.000000845 17 6 0.000001411 -0.000000497 0.000001196 18 6 0.000001536 -0.000000424 0.000000255 19 6 0.000003167 -0.000000455 -0.000001639 20 6 0.000001748 -0.000000396 -0.000000094 21 6 0.000002446 -0.000000525 -0.000000141 22 6 0.000002720 -0.000000514 -0.000000415 23 6 0.000002734 -0.000000460 -0.000001116 24 6 0.000002050 -0.000000226 -0.000001429 25 6 0.000001402 -0.000000155 -0.000000708 26 6 -0.000001384 0.000000332 0.000000144 27 6 -0.000001799 0.000000437 -0.000000263 28 6 -0.000002371 0.000000597 -0.000000343 29 6 -0.000002790 0.000000637 0.000000171 30 6 -0.000002436 0.000000412 0.000000870 31 6 -0.000001733 0.000000261 0.000000782 32 1 -0.000000524 0.000000389 -0.000001403 33 1 -0.000001062 0.000000195 0.000000584 34 1 0.000000002 0.000000103 -0.000000473 35 1 -0.000000642 -0.000000059 0.000001225 36 1 0.000001772 -0.000000624 0.000001373 37 1 0.000002621 -0.000000688 0.000000545 38 1 0.000003434 -0.000000729 -0.000000332 39 1 0.000001885 -0.000000161 -0.000001731 40 1 0.000001068 -0.000000123 -0.000000813 41 1 -0.000001490 0.000000462 -0.000000806 42 1 -0.000003237 0.000000711 0.000000146 43 1 -0.000002593 0.000000393 0.000001183 44 1 -0.000000298 -0.000000107 0.000000867 45 1 0.000000241 -0.000000094 0.000000153 46 1 -0.000000697 0.000000137 0.000000124 47 1 -0.000000702 0.000000014 0.000000982 48 1 -0.000001371 0.000000193 0.000000646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003626 RMS 0.000001158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000045 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 85 86 87 184 DE= 1.09D-11 DEPred=-1.56D-12 R=-7.00D+00 Trust test=-7.00D+00 RLast= 1.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00168 0.00220 0.00316 0.00578 0.00626 Eigenvalues --- 0.00703 0.00808 0.00983 0.01295 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01989 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02217 0.02229 Eigenvalues --- 0.02242 0.02251 0.02270 0.02335 0.02444 Eigenvalues --- 0.02659 0.02995 0.03805 0.04382 0.04618 Eigenvalues --- 0.04996 0.05236 0.05284 0.05401 0.05598 Eigenvalues --- 0.05729 0.05846 0.06528 0.06854 0.07102 Eigenvalues --- 0.07796 0.08234 0.08685 0.09146 0.12320 Eigenvalues --- 0.12859 0.14807 0.15152 0.15407 0.15668 Eigenvalues --- 0.15858 0.15904 0.15975 0.15996 0.16010 Eigenvalues --- 0.16029 0.16062 0.16302 0.16426 0.17902 Eigenvalues --- 0.19213 0.19301 0.20452 0.20586 0.21461 Eigenvalues --- 0.21734 0.22209 0.22690 0.23078 0.23399 Eigenvalues --- 0.23597 0.24022 0.24734 0.24902 0.24996 Eigenvalues --- 0.25134 0.25319 0.26053 0.26580 0.26976 Eigenvalues --- 0.28425 0.28863 0.30109 0.30373 0.31178 Eigenvalues --- 0.32405 0.33533 0.33910 0.34385 0.34489 Eigenvalues --- 0.34526 0.34648 0.34764 0.34978 0.35325 Eigenvalues --- 0.35398 0.35469 0.35510 0.35523 0.35551 Eigenvalues --- 0.35930 0.35978 0.36097 0.36864 0.37055 Eigenvalues --- 0.38216 0.39220 0.40382 0.41647 0.42253 Eigenvalues --- 0.42725 0.43168 0.44103 0.45354 0.45822 Eigenvalues --- 0.45908 0.46657 0.47088 0.47262 0.48242 Eigenvalues --- 0.48938 0.49503 0.49650 0.50396 0.50527 Eigenvalues --- 0.51775 0.51901 0.53148 0.54546 0.57168 Eigenvalues --- 0.62175 0.63019 1.28079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.28311677D-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= 1.67895294D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000208 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 -0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 -0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 -0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A23 1.86419 0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 -0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 -0.00000 0.00000 -0.00000 -0.00000 2.13953 A41 2.15658 0.00000 0.00000 0.00000 0.00000 2.15658 A42 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A43 2.10245 -0.00000 0.00000 -0.00000 -0.00000 2.10245 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.99132 -0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20323 -0.00000 0.00000 -0.00000 -0.00000 2.20323 A48 2.11579 -0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A51 2.11139 0.00000 0.00000 0.00000 0.00000 2.11139 A52 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A53 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A54 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A55 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A56 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A57 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 0.00000 0.00000 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2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A78 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 -0.00000 0.00000 -0.00000 -0.00000 2.12053 A80 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A81 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A82 2.05418 -0.00000 0.00000 0.00000 0.00000 2.05418 A83 2.15122 0.00000 0.00000 0.00000 0.00000 2.15122 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D3 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D4 -3.12078 0.00000 0.00000 0.00000 0.00000 -3.12077 D5 1.21597 0.00000 0.00000 -0.00000 -0.00000 1.21597 D6 -0.88239 -0.00000 0.00000 -0.00000 -0.00000 -0.88240 D7 -2.97685 0.00000 0.00000 -0.00000 -0.00000 -2.97685 D8 0.01038 0.00000 0.00000 0.00000 0.00000 0.01038 D9 3.04117 0.00000 0.00000 0.00000 0.00000 3.04117 D10 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-9.317223D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119136 6.732516 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389829 9.349993 -0.061225 4 8 0 1.184742 8.320883 4.460773 5 7 0 1.092982 11.284484 4.951489 6 7 0 2.380359 11.051875 5.318094 7 7 0 2.220251 12.969414 4.100026 8 7 0 -0.463666 7.306941 6.529714 9 7 0 3.539811 3.964050 12.103401 10 6 0 3.003850 12.093691 4.783393 11 6 0 1.024066 12.419381 4.223705 12 6 0 0.045829 10.324108 5.215890 13 6 0 0.056652 9.131727 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270195 7.079252 3.493594 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157584 7.392679 8.099640 18 6 0 -0.862688 7.023907 7.818929 19 6 0 2.790179 4.486667 11.374265 20 6 0 0.071713 6.376193 8.740875 21 6 0 -0.238645 6.219874 10.101287 22 6 0 0.645795 5.601360 10.966849 23 6 0 1.875802 5.122805 10.486941 24 6 0 2.198797 5.276642 9.130309 25 6 0 1.304631 5.896007 8.273029 26 6 0 0.169395 9.633573 2.793554 27 6 0 1.243579 9.251477 1.988598 28 6 0 1.342940 9.736414 0.693251 29 6 0 0.407536 10.602375 0.147271 30 6 0 -0.664471 10.996173 0.941095 31 6 0 -0.760946 10.509900 2.234351 32 1 0 4.070347 12.227336 4.902236 33 1 0 0.090705 12.798654 3.829354 34 1 0 1.032282 7.882797 5.316703 35 1 0 -2.099170 8.953714 4.149173 36 1 0 -2.714832 7.264416 9.016370 37 1 0 -1.179099 6.595647 10.492200 38 1 0 0.396907 5.487939 12.016531 39 1 0 3.148572 4.907455 8.758164 40 1 0 1.552448 6.009479 7.223281 41 1 0 1.997059 8.581106 2.381975 42 1 0 0.521070 10.960453 -0.869284 43 1 0 -1.421843 11.678351 0.572184 44 1 0 -0.907442 10.855147 5.170799 45 1 0 0.181779 9.945581 6.231837 46 1 0 -0.407543 6.442086 3.701685 47 1 0 -2.179267 6.492771 3.644795 48 1 0 -1.228696 7.381412 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791635 0.000000 5 N 5.390533 3.511875 5.527330 3.005354 0.000000 6 N 6.195253 4.786572 5.642125 3.102067 1.358620 7 N 7.521483 4.639835 5.517697 4.776113 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553548 9 N 9.351854 12.655768 13.353238 9.107036 10.522622 10 C 7.371358 5.257158 5.601359 4.200871 2.081944 11 C 6.333114 3.419200 5.444913 4.108492 1.349967 12 C 3.972755 2.954429 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767843 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170870 2.972288 4.316165 17 C 1.712778 6.225655 9.545144 5.027331 5.968516 18 C 2.547732 6.283743 8.836649 4.141416 5.495395 19 C 8.185856 11.530427 12.433127 8.066908 9.504885 20 C 3.980545 7.573195 9.575705 4.831142 6.284406 21 C 4.689026 8.672845 10.953683 6.185117 7.344653 22 C 6.064040 9.901533 11.777620 7.072150 8.287487 23 C 6.766772 10.173406 11.375286 6.857111 8.319875 24 C 6.303004 9.258990 10.055495 5.665711 7.401319 25 C 4.991266 7.934451 9.086664 4.519701 6.333491 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537796 29 C 7.772227 3.622122 2.354022 4.941210 4.900573 30 C 6.839015 2.350310 3.611551 4.792170 4.388054 31 C 5.521169 1.361283 4.067239 3.678920 3.379330 32 H 8.287191 6.308313 5.978227 4.876677 3.123476 33 H 6.261989 2.781405 5.684703 4.652531 2.134586 34 H 4.176943 4.772645 5.737396 0.973540 3.421774 35 H 2.827726 2.316082 6.167301 3.358816 4.033116 36 H 2.444855 7.112510 10.621202 6.089028 6.869035 37 H 4.402769 8.686780 11.475995 6.703902 7.605723 38 H 6.756448 10.767655 12.835863 8.107758 9.165112 39 H 7.133432 9.701816 9.904214 5.828867 7.706019 40 H 4.942602 7.310855 8.057560 3.620669 5.761755 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803281 4.510667 2.595920 5.984756 5.857771 43 H 7.264572 2.562312 4.511242 5.760903 5.065352 44 H 3.722413 2.353768 6.364869 3.362122 2.057698 45 H 3.608894 3.924612 6.695733 2.604274 2.064520 46 H 4.261738 4.762672 5.517309 2.577103 5.221341 47 H 3.561547 4.510442 6.540255 3.914635 5.947737 48 H 4.657978 3.647268 4.821307 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856031 6.720893 0.000000 9 N 9.880383 12.119894 7.633396 0.000000 10 C 1.326660 1.359378 6.163302 10.952663 0.000000 11 C 2.215241 1.322381 5.802419 11.828407 2.082996 12 C 2.447473 3.601515 3.330017 10.004801 3.473955 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873499 3.149659 10.342602 6.713840 16 C 4.969037 6.487230 1.306935 8.894886 6.191882 17 C 6.459074 8.140168 2.311142 7.761823 7.728998 18 C 5.744219 7.660535 1.378913 6.863047 7.061678 19 C 8.941315 11.189119 6.481599 1.169066 10.067376 20 C 6.237570 8.344116 2.458080 5.399326 7.546448 21 C 7.286038 9.360427 3.740118 4.834659 8.561279 22 C 8.038984 10.194136 4.881402 3.513952 9.270703 23 C 7.881968 10.123270 5.089519 2.593180 9.077235 24 C 6.922374 9.191461 4.239566 3.515749 8.125020 25 C 6.039189 8.263499 2.856004 4.837379 7.312742 26 C 3.643247 4.128040 4.446670 11.409489 4.248032 27 C 3.952119 4.385780 5.226628 11.642114 4.357478 28 C 4.918928 4.777874 6.574988 12.974512 5.004462 29 C 5.552612 4.951068 7.235638 14.029524 5.518921 30 C 5.332187 4.711066 6.699509 13.846437 5.424424 31 C 4.435201 4.291560 5.366327 12.599318 4.814530 32 H 2.100168 2.148739 6.885946 10.973611 1.081388 33 H 3.241929 2.153459 6.144769 12.585961 3.145405 34 H 3.443888 5.363324 2.010191 8.228216 4.680078 35 H 5.082798 5.897936 3.324712 10.952835 6.025155 36 H 7.347317 9.004026 3.354551 7.716393 8.599030 37 H 7.700590 9.645745 4.088898 5.638207 8.961922 38 H 8.930875 11.043917 5.844187 3.493942 10.136587 39 H 7.083652 9.357095 4.875632 3.497669 8.213510 40 H 5.453524 7.657766 2.495829 5.652341 6.713960 41 H 3.856477 4.717919 4.988227 10.872139 4.372492 42 H 6.461344 5.622915 8.310417 15.045033 6.277036 43 H 6.113336 5.232338 7.451140 14.734226 6.123197 44 H 3.296973 3.924174 3.825357 10.739006 4.120956 45 H 2.625370 4.224163 2.732719 9.029416 3.830986 46 H 5.624529 7.047693 2.957849 9.607866 6.689419 47 H 6.661497 7.842824 3.453826 10.519044 7.715660 48 H 5.895608 6.772262 4.157422 11.301403 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396143 2.910351 2.515285 1.500156 2.483934 17 C 7.100247 4.665225 4.790985 3.907863 4.701208 18 C 6.752526 4.300295 4.268137 3.664741 4.344841 19 C 10.824861 8.918114 8.954651 8.915428 9.236509 20 C 7.604731 5.292657 5.291704 4.925257 5.461590 21 C 8.635641 6.386921 6.566385 6.147952 6.742717 22 C 9.596797 7.465778 7.634574 7.344874 7.855235 23 C 9.653683 7.627996 7.656016 7.542655 7.914030 24 C 8.744912 6.740538 6.597704 6.588671 6.859728 25 C 7.683109 5.526189 5.331796 5.225053 5.556329 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533141 3.606132 3.647278 28 C 4.445683 4.741535 3.805401 4.755037 4.661643 29 C 4.505433 5.089122 4.347359 5.119209 5.140531 30 C 3.956286 4.385210 3.843009 4.429214 4.714279 31 C 3.284800 3.094347 2.554124 3.136399 3.689766 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688179 4.728253 5.888663 34 H 4.666402 2.635005 1.925440 2.499082 3.044801 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970111 5.605944 5.843114 4.944191 5.711595 37 H 8.835375 6.575813 6.874484 6.320230 7.015886 38 H 10.448271 8.352275 8.609773 8.280079 8.829040 39 H 9.027950 7.177385 6.926030 7.062039 7.208183 40 H 7.096724 4.991547 4.581051 4.591885 4.798155 41 H 4.367040 3.856998 2.731054 3.843269 3.763803 42 H 5.321655 6.136786 5.430822 6.169834 6.107951 43 H 4.457039 5.054903 4.690578 5.111397 5.450628 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723098 3.010712 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207660 4.269871 1.424114 2.806148 24 C 5.537402 4.951560 3.761029 2.451353 2.425935 25 C 4.153571 3.775847 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343489 6.781645 27 C 4.873576 7.236566 6.587199 10.638897 7.431943 28 C 6.124172 8.520644 7.937114 11.989096 8.813136 29 C 6.565298 8.951099 8.559978 13.004778 9.582454 30 C 5.851571 8.152259 7.944985 12.773383 9.095205 31 C 4.507566 6.787436 6.584072 11.507730 7.753432 32 H 7.057045 8.507904 7.740646 10.170740 8.059783 33 H 5.518750 7.246704 7.083316 11.545647 8.085259 34 H 2.499448 4.261479 3.254187 7.163655 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218592 6.601568 2.937629 37 H 4.833329 2.705002 2.725785 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672603 3.409496 39 H 6.178501 5.896209 4.631602 2.673853 3.409480 40 H 3.770204 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912353 7.000301 42 H 7.629593 10.017276 9.638269 14.034360 10.657041 43 H 6.491892 8.693153 8.630864 13.643548 9.852467 44 H 3.087395 4.704217 4.657574 9.628755 5.810784 45 H 2.635486 3.934288 3.485104 7.940280 4.364392 46 H 2.767035 4.827865 4.182986 8.539179 5.062358 47 H 2.709160 4.544882 4.408954 9.405559 5.572300 48 H 3.437284 5.731459 5.399260 10.211815 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710289 9.469291 8.228961 7.124394 28 C 10.167528 11.096464 10.839082 9.581546 8.497249 29 C 10.895242 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975846 10.115791 10.201886 9.148842 7.875294 32 H 9.038094 9.613046 9.299425 8.348140 7.687468 33 H 9.095382 10.151503 10.316428 9.440595 8.298579 34 H 5.222338 6.105610 5.921185 4.764073 3.572306 35 H 6.809045 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226575 5.274750 5.301696 4.310589 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142795 1.084555 41 H 8.376251 9.187212 8.812776 7.516661 6.511047 42 H 11.975128 12.993440 12.840455 11.623784 10.480672 43 H 11.045304 12.216956 12.334993 11.284167 10.008606 44 H 6.800203 7.975527 8.298647 7.513066 6.253813 45 H 5.387977 6.442663 6.650924 5.853929 4.671864 46 H 6.405686 7.389110 7.279688 6.133615 4.911917 47 H 6.747353 7.898611 8.070647 7.123010 5.823592 48 H 7.807942 8.906282 8.912276 7.802882 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446142 2.789602 2.382880 1.390838 0.000000 31 C 1.395059 2.379525 2.720222 2.393700 1.385019 32 H 5.137273 5.033452 5.599911 6.218229 6.294831 33 H 3.331188 4.159323 4.558569 4.299042 3.487301 34 H 3.189996 3.604749 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256385 8.307046 9.583872 9.977578 9.129078 37 H 8.385499 9.232230 10.594551 11.206643 10.528679 38 H 10.114413 10.744325 12.131002 12.924275 12.415009 39 H 8.172409 8.265988 9.571937 10.681427 10.616890 40 H 5.888071 6.165052 7.521651 8.513251 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134610 5.198932 4.239023 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367959 3.681514 4.792438 5.532288 5.331658 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780017 0.000000 33 H 2.916804 4.161133 0.000000 34 H 4.429247 5.317578 5.221535 0.000000 35 H 2.806974 7.024716 4.436372 3.509413 0.000000 36 H 7.768309 9.359238 8.087272 5.301961 5.188678 37 H 9.148132 9.514216 9.191476 5.773451 6.829422 38 H 11.056752 10.465507 10.980446 7.143300 8.951945 39 H 9.446262 8.324573 9.793607 5.017469 8.071791 40 H 7.105984 7.098507 7.729704 2.723037 5.608295 41 H 3.368772 4.893387 4.849413 3.167185 4.476708 42 H 3.388084 6.892953 5.063734 6.928185 6.006461 43 H 2.136554 7.015332 3.761920 6.552818 4.547226 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244074 46 H 4.338787 7.413631 6.377343 2.599428 3.061066 47 H 4.487573 8.574618 6.704551 3.878337 2.513375 48 H 3.170199 7.589857 5.745140 3.689991 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673302 2.456501 0.000000 39 H 6.324669 4.958388 4.304135 0.000000 40 H 4.795801 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933409 10.244649 7.448321 5.499927 42 H 11.038927 12.289241 14.000288 11.671774 9.542825 43 H 9.615556 11.148970 13.137813 11.564774 9.231447 44 H 5.563131 6.821617 8.796152 8.043350 5.808979 45 H 4.830386 5.587911 7.306130 6.369215 4.284225 46 H 5.851982 6.835933 8.407984 6.369382 4.053437 47 H 5.453080 6.920829 8.816593 7.552856 5.192767 48 H 6.739347 8.086654 9.892515 8.071558 5.697265 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207603 4.699950 0.000000 45 H 4.469728 7.181295 6.132354 1.771868 0.000000 46 H 3.478383 6.493976 6.183935 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793386 4.918253 48 H 3.442180 5.181586 4.690901 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849942698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000001 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1104 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3055 764. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000751 -0.000000422 0.000001584 2 9 -0.000001459 0.000000156 0.000001364 3 9 -0.000002792 0.000000792 -0.000000857 4 8 -0.000000425 0.000000194 -0.000000487 5 7 -0.000000604 0.000000068 -0.000000024 6 7 -0.000000081 0.000000094 -0.000000610 7 7 -0.000001019 0.000000142 -0.000000319 8 7 0.000000727 -0.000000237 0.000000235 9 7 0.000003549 -0.000000474 -0.000002053 10 6 -0.000000701 0.000000470 -0.000001045 11 6 -0.000000682 0.000000385 0.000000023 12 6 -0.000000310 -0.000000073 0.000000259 13 6 -0.000000595 0.000000079 0.000000207 14 6 -0.000000503 -0.000000050 0.000000735 15 6 -0.000000823 0.000000112 0.000000638 16 6 0.000000089 -0.000000084 0.000000690 17 6 0.000001291 -0.000000478 0.000001051 18 6 0.000001076 -0.000000281 0.000000495 19 6 0.000003139 -0.000000425 -0.000001694 20 6 0.000001759 -0.000000383 -0.000000053 21 6 0.000002445 -0.000000585 0.000000129 22 6 0.000002991 -0.000000614 -0.000000513 23 6 0.000002663 -0.000000407 -0.000001119 24 6 0.000002038 -0.000000296 -0.000001128 25 6 0.000001662 -0.000000290 -0.000000758 26 6 -0.000001363 0.000000233 0.000000242 27 6 -0.000001645 0.000000427 -0.000000449 28 6 -0.000002431 0.000000617 -0.000000396 29 6 -0.000002726 0.000000569 0.000000226 30 6 -0.000002312 0.000000403 0.000000673 31 6 -0.000001740 0.000000329 0.000000671 32 1 -0.000000611 0.000000318 -0.000001412 33 1 -0.000001166 0.000000150 0.000000562 34 1 -0.000000050 0.000000038 -0.000000351 35 1 -0.000000691 -0.000000023 0.000001217 36 1 0.000001860 -0.000000620 0.000001271 37 1 0.000002569 -0.000000663 0.000000524 38 1 0.000003409 -0.000000710 -0.000000393 39 1 0.000001866 -0.000000134 -0.000001758 40 1 0.000001053 -0.000000085 -0.000000927 41 1 -0.000001488 0.000000464 -0.000000789 42 1 -0.000003256 0.000000697 0.000000211 43 1 -0.000002615 0.000000401 0.000001203 44 1 -0.000000355 -0.000000036 0.000000849 45 1 0.000000287 -0.000000122 0.000000328 46 1 -0.000000672 0.000000130 0.000000140 47 1 -0.000000742 0.000000001 0.000001004 48 1 -0.000001369 0.000000223 0.000000607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003549 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000039 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 86 87 185 Trust test= 0.00D+00 RLast= 8.61D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00313 0.00578 0.00627 Eigenvalues --- 0.00702 0.00809 0.00985 0.01302 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01991 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02217 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02337 0.02444 Eigenvalues --- 0.02663 0.02995 0.03805 0.04381 0.04618 Eigenvalues --- 0.04997 0.05238 0.05283 0.05401 0.05598 Eigenvalues --- 0.05729 0.05846 0.06527 0.06862 0.07089 Eigenvalues --- 0.07797 0.08232 0.08685 0.09149 0.12321 Eigenvalues --- 0.12867 0.14809 0.15163 0.15405 0.15670 Eigenvalues --- 0.15857 0.15905 0.15973 0.15995 0.16010 Eigenvalues --- 0.16028 0.16062 0.16302 0.16428 0.17891 Eigenvalues --- 0.19198 0.19298 0.20425 0.20588 0.21460 Eigenvalues --- 0.21733 0.22207 0.22693 0.23080 0.23398 Eigenvalues --- 0.23596 0.24025 0.24734 0.24901 0.24997 Eigenvalues --- 0.25130 0.25325 0.26055 0.26580 0.27007 Eigenvalues --- 0.28421 0.28847 0.30104 0.30364 0.31172 Eigenvalues --- 0.32418 0.33538 0.33922 0.34382 0.34492 Eigenvalues --- 0.34532 0.34659 0.34766 0.34957 0.35327 Eigenvalues --- 0.35399 0.35464 0.35510 0.35523 0.35550 Eigenvalues --- 0.35933 0.35978 0.36097 0.36880 0.37052 Eigenvalues --- 0.38199 0.39224 0.40384 0.41751 0.42259 Eigenvalues --- 0.42736 0.43173 0.44081 0.45355 0.45747 Eigenvalues --- 0.45895 0.46657 0.47081 0.47255 0.48244 Eigenvalues --- 0.48929 0.49510 0.49659 0.50359 0.50437 Eigenvalues --- 0.51769 0.51890 0.53154 0.54553 0.57149 Eigenvalues --- 0.62165 0.62964 1.28083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-9.99150038D-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= 1.67168243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000196 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 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1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.895714D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732516 2 9 0 -1.803773 10.940495 2.996054 3 9 0 2.389827 9.349992 -0.061227 4 8 0 1.184742 8.320881 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051875 5.318092 7 7 0 2.220248 12.969415 4.100026 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539810 3.964052 12.103402 10 6 0 3.003849 12.093692 4.783390 11 6 0 1.024064 12.419381 4.223706 12 6 0 0.045830 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257234 8.303653 4.407637 15 6 0 -1.270195 7.079251 3.493594 16 6 0 -1.411892 7.883538 5.839436 17 6 0 -2.157584 7.392680 8.099640 18 6 0 -0.862688 7.023907 7.818929 19 6 0 2.790179 4.486668 11.374265 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238646 6.219873 10.101287 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875802 5.122806 10.486941 24 6 0 2.198797 5.276643 9.130310 25 6 0 1.304631 5.896007 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243579 9.251476 1.988597 28 6 0 1.342939 9.736414 0.693250 29 6 0 0.407536 10.602376 0.147272 30 6 0 -0.664470 10.996175 0.941097 31 6 0 -0.760944 10.509901 2.234352 32 1 0 4.070346 12.227337 4.902230 33 1 0 0.090702 12.798654 3.829358 34 1 0 1.032282 7.882794 5.316702 35 1 0 -2.099169 8.953714 4.149172 36 1 0 -2.714832 7.264419 9.016370 37 1 0 -1.179101 6.595644 10.492200 38 1 0 0.396906 5.487938 12.016531 39 1 0 3.148573 4.907457 8.758165 40 1 0 1.552448 6.009480 7.223282 41 1 0 1.997058 8.581104 2.381973 42 1 0 0.521070 10.960455 -0.869284 43 1 0 -1.421842 11.678354 0.572186 44 1 0 -0.907441 10.855144 5.170801 45 1 0 0.181782 9.945578 6.231837 46 1 0 -0.407543 6.442085 3.701686 47 1 0 -2.179267 6.492771 3.644794 48 1 0 -1.228694 7.381411 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390530 3.511872 5.527331 3.005356 0.000000 6 N 6.195253 4.786568 5.642124 3.102068 1.358620 7 N 7.521480 4.639829 5.517699 4.776116 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655767 13.353240 9.107036 10.522620 10 C 7.371356 5.257153 5.601359 4.200873 2.081944 11 C 6.333110 3.419195 5.444916 4.108494 1.349967 12 C 3.972752 2.954428 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767844 3.929562 5.584691 2.916127 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316164 17 C 1.712778 6.225654 9.545144 5.027332 5.968514 18 C 2.547732 6.283743 8.836650 4.141416 5.495395 19 C 8.185857 11.530425 12.433128 8.066908 9.504884 20 C 3.980545 7.573194 9.575706 4.831142 6.284406 21 C 4.689027 8.672845 10.953685 6.185118 7.344653 22 C 6.064040 9.901532 11.777621 7.072150 8.287486 23 C 6.766773 10.173405 11.375288 6.857110 8.319874 24 C 6.303004 9.258989 10.055496 5.665710 7.401318 25 C 4.991267 7.934450 9.086666 4.519701 6.333490 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550393 4.080994 1.347045 4.027777 4.537797 29 C 7.772225 3.622122 2.354021 4.941210 4.900573 30 C 6.839013 2.350311 3.611551 4.792171 4.388053 31 C 5.521167 1.361283 4.067239 3.678920 3.379328 32 H 8.287190 6.308308 5.978225 4.876679 3.123476 33 H 6.261983 2.781400 5.684707 4.652533 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421776 35 H 2.827727 2.316082 6.167299 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089028 6.869033 37 H 4.402770 8.686780 11.475997 6.703904 7.605724 38 H 6.756448 10.767654 12.835865 8.107758 9.165112 39 H 7.133432 9.701814 9.904216 5.828866 7.706017 40 H 4.942602 7.310854 8.057561 3.620669 5.761754 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803279 4.510668 2.595920 5.984756 5.857771 43 H 7.264571 2.562312 4.511242 5.760903 5.065350 44 H 3.722408 2.353768 6.364871 3.362122 2.057698 45 H 3.608893 3.924612 6.695733 2.604273 2.064520 46 H 4.261738 4.762674 5.517310 2.577103 5.221341 47 H 3.561549 4.510444 6.540254 3.914635 5.947737 48 H 4.657980 3.647272 4.821306 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856034 6.720894 0.000000 9 N 9.880384 12.119895 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952666 0.000000 11 C 2.215242 1.322381 5.802420 11.828406 2.082995 12 C 2.447473 3.601515 3.330017 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873499 3.149658 10.342602 6.713840 16 C 4.969039 6.487229 1.306935 8.894886 6.191883 17 C 6.459076 8.140166 2.311142 7.761824 7.728999 18 C 5.744221 7.660536 1.378913 6.863047 7.061681 19 C 8.941316 11.189119 6.481599 1.169066 10.067378 20 C 6.237572 8.344117 2.458080 5.399326 7.546451 21 C 7.286041 9.360429 3.740119 4.834658 8.561283 22 C 8.038986 10.194137 4.881402 3.513952 9.270706 23 C 7.881969 10.123271 5.089519 2.593180 9.077238 24 C 6.922375 9.191461 4.239566 3.515749 8.125022 25 C 6.039191 8.263499 2.856004 4.837379 7.312744 26 C 3.643246 4.128040 4.446671 11.409489 4.248030 27 C 3.952119 4.385782 5.226629 11.642114 4.357478 28 C 4.918927 4.777875 6.574989 12.974513 5.004461 29 C 5.552609 4.951067 7.235638 14.029524 5.518918 30 C 5.332184 4.711062 6.699509 13.846436 5.424419 31 C 4.435199 4.291557 5.366327 12.599317 4.814526 32 H 2.100168 2.148738 6.885949 10.973615 1.081388 33 H 3.241929 2.153459 6.144768 12.585959 3.145405 34 H 3.443892 5.363327 2.010191 8.228216 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347318 9.004024 3.354551 7.716394 8.599030 37 H 7.700594 9.645746 4.088898 5.638206 8.961926 38 H 8.930877 11.043919 5.844187 3.493941 10.136591 39 H 7.083652 9.357095 4.875632 3.497669 8.213511 40 H 5.453524 7.657766 2.495828 5.652341 6.713961 41 H 3.856478 4.717923 4.988228 10.872141 4.372494 42 H 6.461342 5.622914 8.310417 15.045033 6.277032 43 H 6.113333 5.232333 7.451140 14.734225 6.123192 44 H 3.296974 3.924174 3.825354 10.739002 4.120956 45 H 2.625370 4.224163 2.732718 9.029412 3.830986 46 H 5.624530 7.047695 2.957848 9.607866 6.689420 47 H 6.661498 7.842824 3.453825 10.519045 7.715660 48 H 5.895607 6.772262 4.157421 11.301403 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100244 4.665223 4.790984 3.907863 4.701208 18 C 6.752526 4.300294 4.268137 3.664742 4.344841 19 C 10.824860 8.918111 8.954650 8.915428 9.236509 20 C 7.604730 5.292656 5.291704 4.925258 5.461590 21 C 8.635641 6.386921 6.566385 6.147953 6.742717 22 C 9.596796 7.465776 7.634574 7.344875 7.855235 23 C 9.653682 7.627993 7.656015 7.542655 7.914030 24 C 8.744911 6.740536 6.597703 6.588671 6.859728 25 C 7.683108 5.526186 5.331795 5.225053 5.556329 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883236 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741535 3.805401 4.755037 4.661643 29 C 4.505434 5.089123 4.347359 5.119208 5.140532 30 C 3.956285 4.385211 3.843009 4.429215 4.714280 31 C 3.284798 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970107 5.605942 5.843113 4.944191 5.711595 37 H 8.835375 6.575813 6.874485 6.320231 7.015886 38 H 10.448270 8.352274 8.609773 8.280079 8.829040 39 H 9.027949 7.177381 6.926029 7.062038 7.208183 40 H 7.096723 4.991544 4.581049 4.591885 4.798155 41 H 4.367044 3.856999 2.731054 3.843269 3.763802 42 H 5.321655 6.136786 5.430822 6.169833 6.107952 43 H 4.457036 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806148 24 C 5.537403 4.951561 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587200 10.638898 7.431944 28 C 6.124172 8.520644 7.937115 11.989096 8.813137 29 C 6.565298 8.951098 8.559979 13.004778 9.582454 30 C 5.851571 8.152258 7.944985 12.773382 9.095205 31 C 4.507566 6.787435 6.584072 11.507729 7.753432 32 H 7.057046 8.507906 7.740649 10.170744 8.059787 33 H 5.518748 7.246700 7.083314 11.545645 8.085257 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695620 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912355 7.000303 42 H 7.629593 10.017275 9.638269 14.034360 10.657042 43 H 6.491891 8.693152 8.630864 13.643547 9.852467 44 H 3.087392 4.704213 4.657571 9.628751 5.810781 45 H 2.635486 3.934287 3.485103 7.940277 4.364390 46 H 2.767035 4.827865 4.182985 8.539178 5.062357 47 H 2.709160 4.544883 4.408955 9.405560 5.572301 48 H 3.437284 5.731460 5.399260 10.211814 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953351 6.729251 27 C 8.786544 9.710290 9.469292 8.228961 7.124395 28 C 10.167529 11.096465 10.839083 9.581546 8.497250 29 C 10.895243 11.921837 11.793653 10.595613 9.433061 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975846 10.115790 10.201885 9.148841 7.875294 32 H 9.038099 9.613051 9.299429 8.348144 7.687471 33 H 9.095380 10.151501 10.316426 9.440593 8.298577 34 H 5.222339 6.105611 5.921185 4.764072 3.572306 35 H 6.809047 8.077985 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142796 1.084555 41 H 8.376253 9.187214 8.812777 7.516662 6.511049 42 H 11.975129 12.993441 12.840455 11.623784 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800200 7.975523 8.298644 7.513062 6.253809 45 H 5.387976 6.442661 6.650920 5.853925 4.671860 46 H 6.405685 7.389110 7.279688 6.133614 4.911917 47 H 6.747354 7.898612 8.070648 7.123011 5.823593 48 H 7.807942 8.906282 8.912276 7.802881 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137271 5.033451 5.599908 6.218224 6.294825 33 H 3.331190 4.159326 4.558573 4.299044 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256384 8.307046 9.583872 9.977577 9.129076 37 H 8.385500 9.232231 10.594553 11.206644 10.528680 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172408 8.265988 9.571938 10.681427 10.616889 40 H 5.888070 6.165052 7.521652 8.513251 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367960 3.681515 4.792440 5.532290 5.331660 47 H 4.013161 4.697799 5.624835 5.984402 5.466739 48 H 2.673780 3.133151 3.901838 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317582 5.221537 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768308 9.359239 8.087267 5.301961 5.188678 37 H 9.148132 9.514222 9.191474 5.773452 6.829424 38 H 11.056752 10.465512 10.980443 7.143301 8.951946 39 H 9.446261 8.324575 9.793605 5.017468 8.071791 40 H 7.105983 7.098510 7.729703 2.723036 5.608295 41 H 3.368773 4.893387 4.849417 3.167186 4.476707 42 H 3.388084 6.892948 5.063736 6.928185 6.006459 43 H 2.136554 7.015326 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244076 46 H 4.338789 7.413632 6.377344 2.599426 3.061066 47 H 4.487574 8.574617 6.704550 3.878335 2.513375 48 H 3.170201 7.589855 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448322 5.499927 42 H 11.038926 12.289242 14.000288 11.671775 9.542825 43 H 9.615555 11.148970 13.137813 11.564774 9.231447 44 H 5.563126 6.821615 8.796149 8.043346 5.808975 45 H 4.830385 5.587911 7.306129 6.369210 4.284221 46 H 5.851982 6.835932 8.407983 6.369382 4.053437 47 H 5.453081 6.920830 8.816594 7.552857 5.192768 48 H 6.739348 8.086655 9.892514 8.071557 5.697264 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469728 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493978 6.183938 4.677958 4.361586 47 H 4.837101 6.901371 6.074939 4.793385 4.918254 48 H 3.442177 5.181587 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849980478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2770. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2605 2532. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2780 2678. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000708 -0.000000444 0.000001549 2 9 -0.000001302 0.000000049 0.000001250 3 9 -0.000002709 0.000000739 -0.000000919 4 8 -0.000000422 0.000000155 -0.000000483 5 7 -0.000000664 0.000000191 -0.000000153 6 7 -0.000000079 0.000000098 -0.000000655 7 7 -0.000001095 0.000000109 -0.000000340 8 7 0.000000784 -0.000000196 0.000000186 9 7 0.000003664 -0.000000544 -0.000001972 10 6 -0.000000606 0.000000428 -0.000000988 11 6 -0.000000796 0.000000349 -0.000000017 12 6 -0.000000280 -0.000000021 0.000000392 13 6 -0.000000706 0.000000078 0.000000297 14 6 -0.000000432 -0.000000005 0.000000733 15 6 -0.000000869 0.000000076 0.000000611 16 6 0.000000070 -0.000000113 0.000000773 17 6 0.000001363 -0.000000421 0.000001003 18 6 0.000001150 -0.000000394 0.000000570 19 6 0.000002816 -0.000000212 -0.000001960 20 6 0.000001777 -0.000000394 -0.000000088 21 6 0.000002437 -0.000000560 0.000000049 22 6 0.000003004 -0.000000619 -0.000000536 23 6 0.000002847 -0.000000547 -0.000000956 24 6 0.000002011 -0.000000286 -0.000001103 25 6 0.000001589 -0.000000238 -0.000000748 26 6 -0.000001478 0.000000362 0.000000250 27 6 -0.000001653 0.000000407 -0.000000393 28 6 -0.000002419 0.000000667 -0.000000433 29 6 -0.000002799 0.000000604 0.000000260 30 6 -0.000002325 0.000000378 0.000000774 31 6 -0.000001836 0.000000370 0.000000694 32 1 -0.000000574 0.000000324 -0.000001373 33 1 -0.000001072 0.000000116 0.000000641 34 1 -0.000000029 0.000000066 -0.000000378 35 1 -0.000000657 -0.000000037 0.000001229 36 1 0.000001834 -0.000000628 0.000001340 37 1 0.000002597 -0.000000669 0.000000500 38 1 0.000003398 -0.000000697 -0.000000407 39 1 0.000001832 -0.000000122 -0.000001777 40 1 0.000001046 -0.000000094 -0.000000883 41 1 -0.000001476 0.000000432 -0.000000764 42 1 -0.000003247 0.000000699 0.000000185 43 1 -0.000002583 0.000000373 0.000001210 44 1 -0.000000319 -0.000000067 0.000000854 45 1 0.000000260 -0.000000110 0.000000222 46 1 -0.000000681 0.000000126 0.000000132 47 1 -0.000000710 0.000000009 0.000000992 48 1 -0.000001370 0.000000215 0.000000631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003664 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000042 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 87 186 Trust test= 0.00D+00 RLast= 9.78D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.12044895D-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= 1.66728371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000377 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 3.29416 -0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 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R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 -0.00000 0.00000 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0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-8.447072D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890275 8.119141 6.732518 2 9 0 -1.803775 10.940491 2.996051 3 9 0 2.389831 9.349993 -0.061224 4 8 0 1.184743 8.320884 4.460774 5 7 0 1.092979 11.284486 4.951488 6 7 0 2.380358 11.051879 5.318092 7 7 0 2.220245 12.969417 4.100023 8 7 0 -0.463666 7.306940 6.529714 9 7 0 3.539808 3.964043 12.103398 10 6 0 3.003846 12.093696 4.783389 11 6 0 1.024061 12.419383 4.223703 12 6 0 0.045828 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223251 14 6 0 -1.257234 8.303653 4.407637 15 6 0 -1.270193 7.079250 3.493596 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157582 7.392684 8.099642 18 6 0 -0.862687 7.023908 7.818930 19 6 0 2.790177 4.486662 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238643 6.219875 10.101289 22 6 0 0.645796 5.601359 10.966850 23 6 0 1.875801 5.122802 10.486940 24 6 0 2.198795 5.276637 9.130308 25 6 0 1.304629 5.896003 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243581 9.251478 1.988599 28 6 0 1.342942 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996172 0.941095 31 6 0 -0.760945 10.509899 2.234350 32 1 0 4.070343 12.227342 4.902231 33 1 0 0.090700 12.798654 3.829354 34 1 0 1.032282 7.882797 5.316705 35 1 0 -2.099169 8.953713 4.149172 36 1 0 -2.714830 7.264424 9.016373 37 1 0 -1.179097 6.595651 10.492203 38 1 0 0.396909 5.487940 12.016531 39 1 0 3.148568 4.907447 8.758162 40 1 0 1.552445 6.009475 7.223281 41 1 0 1.997061 8.581107 2.381976 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421842 11.678350 0.572183 44 1 0 -0.907443 10.855146 5.170800 45 1 0 0.181780 9.945581 6.231837 46 1 0 -0.407540 6.442085 3.701688 47 1 0 -2.179264 6.492770 3.644796 48 1 0 -1.228692 7.381410 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806422 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235446 4.791636 0.000000 5 N 5.390528 3.511873 5.527330 3.005355 0.000000 6 N 6.195250 4.786570 5.642122 3.102068 1.358620 7 N 7.521478 4.639831 5.517696 4.776115 2.198799 8 N 2.566950 5.242649 7.467060 2.832993 4.553550 9 N 9.351853 12.655769 13.353237 9.107035 10.522627 10 C 7.371354 5.257155 5.601356 4.200872 2.081944 11 C 6.333108 3.419197 5.444913 4.108493 1.349967 12 C 3.972750 2.954429 5.855868 2.424920 1.445254 13 C 4.000767 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767845 3.929560 5.584692 2.916127 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316165 17 C 1.712778 6.225654 9.545143 5.027331 5.968513 18 C 2.547732 6.283743 8.836649 4.141416 5.495396 19 C 8.185856 11.530427 12.433126 8.066908 9.504890 20 C 3.980545 7.573196 9.575705 4.831142 6.284408 21 C 4.689027 8.672846 10.953683 6.185116 7.344654 22 C 6.064040 9.901533 11.777619 7.072149 8.287489 23 C 6.766772 10.173407 11.375286 6.857110 8.319879 24 C 6.303004 9.258992 10.055495 5.665711 7.401325 25 C 4.991266 7.934452 9.086665 4.519701 6.333496 26 C 5.212536 2.375383 3.627741 2.352383 2.869704 27 C 6.393412 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537796 29 C 7.772226 3.622122 2.354022 4.941210 4.900572 30 C 6.839013 2.350311 3.611551 4.792171 4.388052 31 C 5.521167 1.361283 4.067239 3.678920 3.379328 32 H 8.287188 6.308310 5.978222 4.876678 3.123476 33 H 6.261982 2.781402 5.684704 4.652532 2.134586 34 H 4.176942 4.772646 5.737396 0.973540 3.421776 35 H 2.827727 2.316082 6.167300 3.358816 4.033116 36 H 2.444855 7.112508 10.621201 6.089027 6.869031 37 H 4.402770 8.686781 11.475995 6.703901 7.605723 38 H 6.756448 10.767655 12.835863 8.107757 9.165113 39 H 7.133431 9.701817 9.904215 5.828868 7.706026 40 H 4.942601 7.310856 8.057561 3.620671 5.761761 41 H 6.559473 4.515544 2.591270 2.246993 3.837710 42 H 8.803280 4.510667 2.595920 5.984756 5.857769 43 H 7.264571 2.562312 4.511242 5.760903 5.065350 44 H 3.722406 2.353769 6.364870 3.362122 2.057698 45 H 3.608890 3.924613 6.695732 2.604273 2.064520 46 H 4.261739 4.762673 5.517311 2.577103 5.221341 47 H 3.561552 4.510442 6.540255 3.914635 5.947736 48 H 4.657981 3.647270 4.821307 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856035 6.720895 0.000000 9 N 9.880391 12.119902 7.633395 0.000000 10 C 1.326660 1.359378 6.163305 10.952673 0.000000 11 C 2.215242 1.322381 5.802421 11.828413 2.082996 12 C 2.447473 3.601515 3.330018 10.004803 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053286 5.715104 15 C 5.695356 6.873498 3.149657 10.342597 6.713839 16 C 4.969038 6.487229 1.306935 8.894885 6.191882 17 C 6.459073 8.140165 2.311142 7.761823 7.728997 18 C 5.744221 7.660536 1.378913 6.863047 7.061681 19 C 8.941322 11.189126 6.481598 1.169066 10.067385 20 C 6.237574 8.344119 2.458080 5.399325 7.546453 21 C 7.286041 9.360430 3.740119 4.834658 8.561283 22 C 8.038988 10.194139 4.881402 3.513951 9.270708 23 C 7.881975 10.123277 5.089519 2.593179 9.077243 24 C 6.922382 9.191469 4.239566 3.515748 8.125030 25 C 6.039197 8.263505 2.856004 4.837378 7.312750 26 C 3.643245 4.128038 4.446671 11.409489 4.248030 27 C 3.952118 4.385779 5.226629 11.642113 4.357475 28 C 4.918926 4.777872 6.574989 12.974511 5.004458 29 C 5.552608 4.951064 7.235638 14.029523 5.518917 30 C 5.332183 4.711061 6.699509 13.846436 5.424419 31 C 4.435199 4.291556 5.366328 12.599318 4.814526 32 H 2.100168 2.148739 6.885950 10.973623 1.081388 33 H 3.241929 2.153459 6.144770 12.585965 3.145405 34 H 3.443891 5.363327 2.010191 8.228215 4.680081 35 H 5.082798 5.897934 3.324712 10.952834 6.025154 36 H 7.347315 9.004022 3.354551 7.716394 8.599028 37 H 7.700591 9.645745 4.088898 5.638206 8.961923 38 H 8.930878 11.043920 5.844186 3.493941 10.136592 39 H 7.083662 9.357105 4.875632 3.497668 8.213522 40 H 5.453533 7.657774 2.495828 5.652340 6.713969 41 H 3.856476 4.717920 4.988227 10.872138 4.372492 42 H 6.461340 5.622911 8.310417 15.045032 6.277031 43 H 6.113333 5.232332 7.451141 14.734226 6.123192 44 H 3.296974 3.924174 3.825356 10.739007 4.120956 45 H 2.625370 4.224163 2.732720 9.029417 3.830986 46 H 5.624530 7.047694 2.957846 9.607860 6.689420 47 H 6.661498 7.842823 3.453824 10.519040 7.715660 48 H 5.895607 6.772260 4.157421 11.301399 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910350 2.515285 1.500156 2.483934 17 C 7.100244 4.665221 4.790983 3.907863 4.701209 18 C 6.752527 4.300294 4.268137 3.664742 4.344841 19 C 10.824866 8.918115 8.954650 8.915426 9.236505 20 C 7.604733 5.292658 5.291704 4.925257 5.461589 21 C 8.635643 6.386921 6.566385 6.147953 6.742716 22 C 9.596799 7.465778 7.634573 7.344874 7.855234 23 C 9.653688 7.627998 7.656016 7.542655 7.914027 24 C 8.744918 6.740541 6.597704 6.588671 6.859724 25 C 7.683114 5.526191 5.331797 5.225052 5.556326 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883234 3.605629 2.533142 3.606132 3.647279 28 C 4.445683 4.741535 3.805402 4.755037 4.661644 29 C 4.505431 5.089122 4.347359 5.119209 5.140532 30 C 3.956283 4.385211 3.843009 4.429215 4.714280 31 C 3.284798 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728252 5.888662 34 H 4.666404 2.635006 1.925440 2.499081 3.044800 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970106 5.605940 5.843112 4.944191 5.711596 37 H 8.835375 6.575812 6.874483 6.320230 7.015887 38 H 10.448272 8.352275 8.609773 8.280078 8.829039 39 H 9.027958 7.177388 6.926031 7.062037 7.208178 40 H 7.096730 4.991550 4.581052 4.591884 4.798151 41 H 4.367041 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136786 5.430822 6.169834 6.107952 43 H 4.457036 5.054903 4.690579 5.111397 5.450630 44 H 2.659801 1.092136 2.190320 2.686053 4.147528 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735014 6.606696 5.693982 0.000000 20 C 3.590476 2.532625 1.463770 4.230260 0.000000 21 C 4.723099 3.010713 2.499012 3.714599 1.404093 22 C 5.977690 4.391885 3.769425 2.450899 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806147 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716281 1.403406 26 C 3.852337 6.212164 5.755862 10.343488 6.781645 27 C 4.873577 7.236565 6.587199 10.638897 7.431944 28 C 6.124172 8.520644 7.937114 11.989095 8.813137 29 C 6.565298 8.951098 8.559978 13.004778 9.582454 30 C 5.851571 8.152258 7.944985 12.773382 9.095205 31 C 4.507566 6.787435 6.584073 11.507730 7.753433 32 H 7.057045 8.507903 7.740649 10.170750 8.059789 33 H 5.518748 7.246699 7.083315 11.545651 8.085260 34 H 2.499447 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695620 36 H 3.489107 1.080449 2.218591 6.601568 2.937630 37 H 4.833329 2.705003 2.725786 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896209 4.631602 2.673852 3.409480 40 H 3.770203 4.055315 2.686399 4.591469 2.151778 41 H 4.905262 7.166946 6.337467 9.912352 7.000301 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693152 8.630864 13.643548 9.852467 44 H 3.087393 4.704211 4.657572 9.628756 5.810784 45 H 2.635486 3.934285 3.485104 7.940282 4.364393 46 H 2.767035 4.827866 4.182984 8.539173 5.062355 47 H 2.709160 4.544885 4.408955 9.405556 5.572300 48 H 3.437284 5.731461 5.399260 10.211810 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953352 6.729252 27 C 8.786543 9.710288 9.469291 8.228961 7.124395 28 C 10.167528 11.096464 10.839082 9.581546 8.497250 29 C 10.895242 11.921837 11.793653 10.595614 9.433061 30 C 10.339414 11.460216 11.492285 10.391082 9.145837 31 C 8.975846 10.115791 10.201886 9.148843 7.875295 32 H 9.038099 9.613052 9.299435 8.348152 7.687477 33 H 9.095382 10.151504 10.316431 9.440600 8.298582 34 H 5.222337 6.105610 5.921185 4.764073 3.572307 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146581 1.084731 2.158726 3.409066 3.873536 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142796 1.084555 41 H 8.376250 9.187212 8.812776 7.516661 6.511048 42 H 11.975128 12.993440 12.840455 11.623784 10.480672 43 H 11.045304 12.216957 12.334993 11.284168 10.008606 44 H 6.800202 7.975526 8.298648 7.513067 6.253814 45 H 5.387977 6.442664 6.650925 5.853932 4.671866 46 H 6.405684 7.389107 7.279684 6.133610 4.911913 47 H 6.747354 7.898611 8.070645 7.123007 5.823589 48 H 7.807941 8.906280 8.912273 7.802878 6.527030 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446142 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137270 5.033449 5.599906 6.218223 6.294825 33 H 3.331188 4.159324 4.558570 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001687 4.064697 36 H 7.256383 8.307045 9.583872 9.977577 9.129076 37 H 8.385499 9.232230 10.594551 11.206643 10.528679 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172410 8.265989 9.571938 10.681427 10.616891 40 H 5.888072 6.165053 7.521652 8.513251 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911606 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164463 1.084009 44 H 2.881514 4.162338 5.134611 5.198933 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367960 3.681516 4.792440 5.532290 5.331660 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673780 3.133152 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317581 5.221536 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768308 9.359236 8.087266 5.301960 5.188678 37 H 9.148132 9.514218 9.191474 5.773450 6.829424 38 H 11.056752 10.465512 10.980446 7.143299 8.951946 39 H 9.446263 8.324586 9.793614 5.017470 8.071790 40 H 7.105985 7.098518 7.729709 2.723039 5.608295 41 H 3.368773 4.893385 4.849415 3.167185 4.476708 42 H 3.388084 6.892947 5.063733 6.928185 6.006460 43 H 2.136554 7.015326 3.761917 6.552818 4.547226 44 H 2.960303 5.170437 2.563785 3.552278 2.465639 45 H 4.145731 4.700554 3.730985 2.411618 3.244075 46 H 4.338789 7.413632 6.377344 2.599427 3.061066 47 H 4.487573 8.574617 6.704549 3.878336 2.513375 48 H 3.170200 7.589855 5.745140 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456500 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448321 5.499927 42 H 11.038926 12.289241 14.000287 11.671775 9.542825 43 H 9.615555 11.148970 13.137813 11.564775 9.231448 44 H 5.563125 6.821614 8.796151 8.043352 5.808981 45 H 4.830382 5.587910 7.306130 6.369219 4.284229 46 H 5.851983 6.835932 8.407982 6.369376 4.053432 47 H 5.453084 6.920831 8.816593 7.552851 5.192763 48 H 6.739349 8.086655 9.892513 8.071553 5.697260 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207604 4.699952 0.000000 45 H 4.469727 7.181295 6.132355 1.771868 0.000000 46 H 3.478384 6.493978 6.183937 4.677959 4.361587 47 H 4.837102 6.901371 6.074939 4.793385 4.918254 48 H 3.442178 5.181587 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420622 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850515245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 0.000001 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1104 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2431 1661. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000692 -0.000000377 0.000001495 2 9 -0.000001393 0.000000132 0.000001333 3 9 -0.000002732 0.000000778 -0.000000905 4 8 -0.000000470 0.000000195 -0.000000441 5 7 -0.000000492 0.000000146 -0.000000073 6 7 -0.000000226 0.000000124 -0.000000651 7 7 -0.000000951 0.000000334 -0.000000435 8 7 0.000000567 -0.000000193 0.000000285 9 7 0.000003501 -0.000000437 -0.000002103 10 6 -0.000000699 0.000000302 -0.000000937 11 6 -0.000000860 0.000000130 0.000000167 12 6 -0.000000232 -0.000000051 0.000000280 13 6 -0.000000599 0.000000166 0.000000155 14 6 -0.000000528 -0.000000046 0.000000771 15 6 -0.000000816 0.000000109 0.000000628 16 6 0.000000198 -0.000000155 0.000000773 17 6 0.000001387 -0.000000520 0.000001063 18 6 0.000001282 -0.000000338 0.000000436 19 6 0.000003592 -0.000000746 -0.000001236 20 6 0.000001743 -0.000000370 -0.000000091 21 6 0.000002406 -0.000000523 -0.000000082 22 6 0.000002660 -0.000000477 -0.000000416 23 6 0.000002552 -0.000000325 -0.000001257 24 6 0.000002051 -0.000000209 -0.000001521 25 6 0.000001495 -0.000000206 -0.000000789 26 6 -0.000001374 0.000000238 0.000000188 27 6 -0.000001733 0.000000441 -0.000000337 28 6 -0.000002418 0.000000577 -0.000000335 29 6 -0.000002732 0.000000602 0.000000169 30 6 -0.000002364 0.000000400 0.000000758 31 6 -0.000001687 0.000000253 0.000000739 32 1 -0.000000530 0.000000346 -0.000001413 33 1 -0.000001171 0.000000174 0.000000552 34 1 -0.000000027 0.000000053 -0.000000400 35 1 -0.000000675 -0.000000042 0.000001217 36 1 0.000001820 -0.000000625 0.000001338 37 1 0.000002584 -0.000000673 0.000000531 38 1 0.000003419 -0.000000737 -0.000000287 39 1 0.000001948 -0.000000174 -0.000001749 40 1 0.000001049 -0.000000105 -0.000000839 41 1 -0.000001508 0.000000487 -0.000000811 42 1 -0.000003248 0.000000705 0.000000176 43 1 -0.000002625 0.000000413 0.000001191 44 1 -0.000000325 -0.000000052 0.000000852 45 1 0.000000270 -0.000000076 0.000000254 46 1 -0.000000695 0.000000142 0.000000134 47 1 -0.000000734 -0.000000003 0.000000999 48 1 -0.000001373 0.000000213 0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003592 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000548 RMS 0.000000045 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 Trust test= 0.00D+00 RLast= 8.47D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.32265739D-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= 1.66728369D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000393 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 -0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 0.00000 0.00000 -0.00000 -0.00000 1.92616 A23 1.86419 0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 -0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 -0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 -0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 -0.00000 0.00000 -0.00000 -0.00000 1.98707 A40 2.13953 -0.00000 0.00000 -0.00000 -0.00000 2.13953 A41 2.15658 0.00000 0.00000 0.00000 0.00000 2.15658 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 -0.00000 0.00000 -0.00000 -0.00000 2.10245 A44 2.24841 -0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20323 -0.00000 0.00000 -0.00000 -0.00000 2.20323 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A51 2.11139 0.00000 0.00000 0.00000 0.00000 2.11139 A52 2.09653 -0.00000 0.00000 0.00000 0.00000 2.09653 A53 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A54 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A55 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A56 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A57 2.09630 0.00000 0.00000 -0.00000 -0.00000 2.09630 A58 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A59 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A60 2.09317 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A61 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A62 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A63 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A64 2.08014 -0.00000 0.00000 -0.00000 -0.00000 2.08014 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A68 2.04212 0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A78 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A79 2.12053 0.00000 0.00000 0.00000 0.00000 2.12053 A80 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A81 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A82 2.05418 0.00000 0.00000 -0.00000 -0.00000 2.05418 A83 2.15122 0.00000 0.00000 0.00000 0.00000 2.15122 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14226 0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12077 -0.00000 0.00000 -0.00000 -0.00000 -3.12078 D5 1.21597 -0.00000 0.00000 0.00000 0.00000 1.21597 D6 -0.88239 0.00000 0.00000 0.00000 0.00000 -0.88239 D7 -2.97685 0.00000 0.00000 0.00000 0.00000 -2.97685 D8 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D9 3.04117 -0.00000 0.00000 -0.00000 -0.00000 3.04117 D10 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D11 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D12 -3.03408 0.00000 0.00000 0.00000 0.00000 -3.03408 D13 0.12438 -0.00000 0.00000 -0.00000 -0.00000 0.12438 D14 -1.35391 -0.00000 0.00000 0.00000 0.00000 -1.35391 D15 2.79310 -0.00000 0.00000 0.00000 0.00000 2.79310 D16 0.75410 0.00000 0.00000 0.00000 0.00000 0.75411 D17 1.65460 -0.00000 0.00000 0.00000 0.00000 1.65460 D18 -0.48158 -0.00000 0.00000 0.00000 0.00000 -0.48157 D19 -2.52057 0.00000 0.00000 0.00000 0.00000 -2.52057 D20 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D21 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D22 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D23 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D24 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D25 3.13274 0.00000 0.00000 0.00000 0.00000 3.13275 D26 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D27 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D28 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D29 -3.14095 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.001188D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732516 2 9 0 -1.803772 10.940495 2.996054 3 9 0 2.389827 9.349992 -0.061227 4 8 0 1.184743 8.320881 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051875 5.318091 7 7 0 2.220247 12.969416 4.100025 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539810 3.964052 12.103403 10 6 0 3.003849 12.093692 4.783389 11 6 0 1.024063 12.419381 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056654 9.131726 4.223250 14 6 0 -1.257234 8.303653 4.407637 15 6 0 -1.270195 7.079251 3.493594 16 6 0 -1.411892 7.883538 5.839436 17 6 0 -2.157584 7.392680 8.099640 18 6 0 -0.862688 7.023907 7.818929 19 6 0 2.790179 4.486668 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219873 10.101287 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875801 5.122806 10.486942 24 6 0 2.198797 5.276643 9.130310 25 6 0 1.304631 5.896007 8.273030 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243579 9.251476 1.988597 28 6 0 1.342939 9.736414 0.693250 29 6 0 0.407536 10.602376 0.147272 30 6 0 -0.664470 10.996175 0.941097 31 6 0 -0.760944 10.509901 2.234352 32 1 0 4.070346 12.227338 4.902229 33 1 0 0.090701 12.798654 3.829359 34 1 0 1.032282 7.882793 5.316702 35 1 0 -2.099169 8.953714 4.149172 36 1 0 -2.714832 7.264419 9.016370 37 1 0 -1.179101 6.595644 10.492200 38 1 0 0.396905 5.487938 12.016531 39 1 0 3.148573 4.907457 8.758165 40 1 0 1.552448 6.009480 7.223282 41 1 0 1.997058 8.581104 2.381973 42 1 0 0.521069 10.960455 -0.869283 43 1 0 -1.421841 11.678355 0.572187 44 1 0 -0.907441 10.855144 5.170802 45 1 0 0.181783 9.945577 6.231837 46 1 0 -0.407543 6.442085 3.701686 47 1 0 -2.179267 6.492771 3.644794 48 1 0 -1.228694 7.381411 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390530 3.511871 5.527331 3.005356 0.000000 6 N 6.195253 4.786568 5.642124 3.102068 1.358620 7 N 7.521480 4.639828 5.517699 4.776116 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655767 13.353241 9.107036 10.522621 10 C 7.371356 5.257152 5.601359 4.200874 2.081944 11 C 6.333109 3.419194 5.444917 4.108494 1.349967 12 C 3.972752 2.954428 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767844 3.929562 5.584691 2.916127 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316164 17 C 1.712778 6.225654 9.545144 5.027332 5.968514 18 C 2.547732 6.283743 8.836650 4.141417 5.495395 19 C 8.185857 11.530425 12.433129 8.066908 9.504884 20 C 3.980545 7.573194 9.575706 4.831142 6.284406 21 C 4.689027 8.672844 10.953685 6.185118 7.344653 22 C 6.064040 9.901531 11.777622 7.072150 8.287486 23 C 6.766773 10.173404 11.375288 6.857110 8.319874 24 C 6.303004 9.258989 10.055497 5.665710 7.401318 25 C 4.991266 7.934450 9.086666 4.519701 6.333490 26 C 5.212536 2.375383 3.627741 2.352383 2.869705 27 C 6.393412 3.626859 2.350610 2.642181 3.596461 28 C 7.550393 4.080994 1.347045 4.027777 4.537797 29 C 7.772225 3.622122 2.354022 4.941210 4.900573 30 C 6.839013 2.350311 3.611551 4.792171 4.388053 31 C 5.521167 1.361283 4.067239 3.678920 3.379328 32 H 8.287191 6.308306 5.978224 4.876679 3.123476 33 H 6.261982 2.781399 5.684708 4.652533 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421777 35 H 2.827727 2.316082 6.167299 3.358816 4.033116 36 H 2.444855 7.112508 10.621202 6.089028 6.869033 37 H 4.402769 8.686780 11.475997 6.703903 7.605724 38 H 6.756448 10.767654 12.835865 8.107758 9.165112 39 H 7.133432 9.701814 9.904216 5.828866 7.706017 40 H 4.942602 7.310853 8.057561 3.620668 5.761754 41 H 6.559473 4.515544 2.591270 2.246993 3.837712 42 H 8.803279 4.510667 2.595920 5.984756 5.857771 43 H 7.264570 2.562312 4.511242 5.760903 5.065349 44 H 3.722407 2.353768 6.364871 3.362122 2.057698 45 H 3.608893 3.924613 6.695733 2.604273 2.064520 46 H 4.261738 4.762675 5.517310 2.577103 5.221341 47 H 3.561549 4.510445 6.540254 3.914635 5.947737 48 H 4.657980 3.647273 4.821306 3.282497 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856034 6.720894 0.000000 9 N 9.880385 12.119896 7.633396 0.000000 10 C 1.326660 1.359378 6.163305 10.952667 0.000000 11 C 2.215242 1.322381 5.802420 11.828406 2.082995 12 C 2.447473 3.601515 3.330016 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046594 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695356 6.873498 3.149658 10.342602 6.713839 16 C 4.969039 6.487229 1.306935 8.894886 6.191883 17 C 6.459076 8.140166 2.311142 7.761824 7.728999 18 C 5.744222 7.660536 1.378913 6.863048 7.061681 19 C 8.941316 11.189120 6.481600 1.169066 10.067380 20 C 6.237573 8.344117 2.458080 5.399326 7.546452 21 C 7.286042 9.360429 3.740119 4.834659 8.561283 22 C 8.038987 10.194137 4.881402 3.513952 9.270707 23 C 7.881970 10.123271 5.089519 2.593180 9.077239 24 C 6.922375 9.191462 4.239566 3.515749 8.125022 25 C 6.039191 8.263500 2.856004 4.837379 7.312745 26 C 3.643246 4.128039 4.446671 11.409490 4.248030 27 C 3.952119 4.385782 5.226629 11.642115 4.357477 28 C 4.918927 4.777875 6.574989 12.974514 5.004460 29 C 5.552609 4.951066 7.235638 14.029525 5.518917 30 C 5.332183 4.711061 6.699509 13.846436 5.424418 31 C 4.435198 4.291556 5.366327 12.599317 4.814525 32 H 2.100168 2.148738 6.885950 10.973617 1.081388 33 H 3.241929 2.153459 6.144768 12.585958 3.145405 34 H 3.443893 5.363328 2.010191 8.228217 4.680082 35 H 5.082798 5.897934 3.324712 10.952835 6.025154 36 H 7.347318 9.004024 3.354551 7.716394 8.599031 37 H 7.700595 9.645746 4.088898 5.638207 8.961927 38 H 8.930878 11.043919 5.844187 3.493941 10.136592 39 H 7.083652 9.357095 4.875632 3.497670 8.213512 40 H 5.453525 7.657766 2.495828 5.652341 6.713961 41 H 3.856478 4.717923 4.988228 10.872141 4.372494 42 H 6.461341 5.622913 8.310417 15.045034 6.277031 43 H 6.113332 5.232331 7.451140 14.734225 6.123190 44 H 3.296974 3.924174 3.825354 10.739001 4.120956 45 H 2.625371 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047695 2.957848 9.607866 6.689420 47 H 6.661498 7.842824 3.453825 10.519046 7.715660 48 H 5.895607 6.772261 4.157421 11.301404 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100244 4.665222 4.790984 3.907863 4.701208 18 C 6.752525 4.300293 4.268137 3.664742 4.344841 19 C 10.824860 8.918111 8.954650 8.915428 9.236510 20 C 7.604730 5.292655 5.291704 4.925258 5.461590 21 C 8.635641 6.386920 6.566385 6.147953 6.742717 22 C 9.596796 7.465776 7.634573 7.344875 7.855235 23 C 9.653682 7.627993 7.656015 7.542655 7.914030 24 C 8.744911 6.740535 6.597703 6.588671 6.859728 25 C 7.683108 5.526186 5.331795 5.225053 5.556329 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883237 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741536 3.805401 4.755037 4.661643 29 C 4.505434 5.089123 4.347359 5.119208 5.140531 30 C 3.956284 4.385211 3.843009 4.429215 4.714280 31 C 3.284798 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550392 33 H 1.081907 2.836878 3.688180 4.728252 5.888662 34 H 4.666405 2.635005 1.925440 2.499081 3.044799 35 H 4.665938 2.759871 2.164427 1.094640 2.151881 36 H 7.970106 5.605941 5.843113 4.944191 5.711595 37 H 8.835375 6.575813 6.874484 6.320230 7.015886 38 H 10.448270 8.352273 8.609773 8.280079 8.829040 39 H 9.027949 7.177381 6.926028 7.062038 7.208183 40 H 7.096723 4.991543 4.581049 4.591885 4.798155 41 H 4.367045 3.856999 2.731054 3.843268 3.763802 42 H 5.321655 6.136786 5.430822 6.169833 6.107952 43 H 4.457035 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735016 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269871 1.424115 2.806148 24 C 5.537403 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587200 10.638898 7.431944 28 C 6.124172 8.520644 7.937115 11.989097 8.813137 29 C 6.565298 8.951098 8.559978 13.004779 9.582454 30 C 5.851571 8.152258 7.944984 12.773382 9.095205 31 C 4.507566 6.787435 6.584072 11.507730 7.753432 32 H 7.057046 8.507906 7.740650 10.170745 8.059788 33 H 5.518747 7.246699 7.083313 11.545645 8.085256 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326680 9.801133 5.695620 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833329 2.705002 2.725785 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591471 2.151778 41 H 4.905262 7.166947 6.337468 9.912355 7.000303 42 H 7.629592 10.017275 9.638269 14.034360 10.657042 43 H 6.491891 8.693151 8.630863 13.643547 9.852466 44 H 3.087392 4.704212 4.657570 9.628751 5.810780 45 H 2.635487 3.934287 3.485103 7.940276 4.364389 46 H 2.767035 4.827865 4.182985 8.539178 5.062357 47 H 2.709160 4.544883 4.408955 9.405561 5.572301 48 H 3.437284 5.731460 5.399260 10.211815 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953350 6.729251 27 C 8.786544 9.710290 9.469292 8.228962 7.124395 28 C 10.167529 11.096465 10.839083 9.581546 8.497250 29 C 10.895243 11.921837 11.793654 10.595613 9.433061 30 C 10.339414 11.460216 11.492284 10.391080 9.145836 31 C 8.975846 10.115790 10.201885 9.148841 7.875294 32 H 9.038100 9.613052 9.299431 8.348145 7.687472 33 H 9.095379 10.151500 10.316425 9.440593 8.298576 34 H 5.222339 6.105611 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376252 9.187214 8.812777 7.516662 6.511049 42 H 11.975129 12.993441 12.840455 11.623784 10.480672 43 H 11.045303 12.216955 12.334992 11.284166 10.008605 44 H 6.800199 7.975522 8.298643 7.513061 6.253808 45 H 5.387975 6.442661 6.650920 5.853925 4.671860 46 H 6.405685 7.389110 7.279688 6.133614 4.911917 47 H 6.747354 7.898612 8.070648 7.123012 5.823593 48 H 7.807942 8.906282 8.912276 7.802881 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137270 5.033450 5.599907 6.218223 6.294824 33 H 3.331190 4.159327 4.558574 4.299045 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001685 4.064696 36 H 7.256384 8.307046 9.583872 9.977577 9.129076 37 H 8.385500 9.232231 10.594553 11.206643 10.528679 38 H 10.114413 10.744326 12.131003 12.924276 12.415008 39 H 8.172408 8.265988 9.571938 10.681427 10.616889 40 H 5.888070 6.165052 7.521652 8.513251 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239025 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367960 3.681515 4.792440 5.532290 5.331660 47 H 4.013161 4.697799 5.624835 5.984402 5.466739 48 H 2.673780 3.133151 3.901838 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780011 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317583 5.221537 0.000000 35 H 2.806973 7.024715 4.436369 3.509413 0.000000 36 H 7.768308 9.359240 8.087265 5.301961 5.188678 37 H 9.148132 9.514223 9.191473 5.773452 6.829423 38 H 11.056752 10.465514 10.980443 7.143301 8.951946 39 H 9.446261 8.324576 9.793605 5.017468 8.071791 40 H 7.105983 7.098510 7.729702 2.723036 5.608295 41 H 3.368773 4.893387 4.849418 3.167186 4.476707 42 H 3.388084 6.892946 5.063737 6.928185 6.006459 43 H 2.136554 7.015324 3.761918 6.552818 4.547225 44 H 2.960303 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244076 46 H 4.338789 7.413632 6.377344 2.599425 3.061066 47 H 4.487574 8.574617 6.704549 3.878335 2.513375 48 H 3.170201 7.589855 5.745140 3.689988 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933411 10.244651 7.448322 5.499927 42 H 11.038926 12.289241 14.000288 11.671775 9.542825 43 H 9.615554 11.148970 13.137812 11.564773 9.231446 44 H 5.563125 6.821614 8.796148 8.043345 5.808974 45 H 4.830384 5.587911 7.306128 6.369209 4.284220 46 H 5.851982 6.835932 8.407983 6.369382 4.053437 47 H 5.453082 6.920829 8.816594 7.552858 5.192768 48 H 6.739348 8.086654 9.892514 8.071558 5.697264 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699952 0.000000 45 H 4.469728 7.181296 6.132355 1.771868 0.000000 46 H 3.478383 6.493978 6.183938 4.677958 4.361586 47 H 4.837101 6.901370 6.074939 4.793385 4.918254 48 H 3.442177 5.181586 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850207780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000001 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3401 1968. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2497 545. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 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 0.000000588 -0.000000395 0.000001523 2 9 -0.000001365 0.000000074 0.000001262 3 9 -0.000002750 0.000000754 -0.000000903 4 8 -0.000000500 0.000000160 -0.000000393 5 7 -0.000000358 0.000000079 -0.000000053 6 7 -0.000000386 0.000000261 -0.000000816 7 7 -0.000001002 0.000000355 -0.000000472 8 7 0.000000625 -0.000000147 0.000000208 9 7 0.000003561 -0.000000470 -0.000002072 10 6 -0.000000499 0.000000169 -0.000000806 11 6 -0.000001029 0.000000132 0.000000077 12 6 -0.000000253 0.000000070 0.000000400 13 6 -0.000000681 0.000000103 0.000000216 14 6 -0.000000459 0.000000034 0.000000727 15 6 -0.000000867 0.000000071 0.000000598 16 6 0.000000303 -0.000000220 0.000000806 17 6 0.000001354 -0.000000450 0.000001116 18 6 0.000001252 -0.000000361 0.000000364 19 6 0.000003029 -0.000000361 -0.000001756 20 6 0.000001757 -0.000000378 -0.000000176 21 6 0.000002419 -0.000000566 0.000000106 22 6 0.000003008 -0.000000642 -0.000000464 23 6 0.000002741 -0.000000470 -0.000001081 24 6 0.000002018 -0.000000278 -0.000001142 25 6 0.000001607 -0.000000241 -0.000000745 26 6 -0.000001336 0.000000307 0.000000177 27 6 -0.000001797 0.000000487 -0.000000358 28 6 -0.000002365 0.000000592 -0.000000325 29 6 -0.000002689 0.000000560 0.000000179 30 6 -0.000002429 0.000000463 0.000000744 31 6 -0.000001697 0.000000215 0.000000841 32 1 -0.000000551 0.000000368 -0.000001394 33 1 -0.000001078 0.000000166 0.000000611 34 1 0.000000004 0.000000096 -0.000000439 35 1 -0.000000656 -0.000000055 0.000001236 36 1 0.000001807 -0.000000627 0.000001355 37 1 0.000002584 -0.000000664 0.000000523 38 1 0.000003411 -0.000000703 -0.000000401 39 1 0.000001835 -0.000000132 -0.000001754 40 1 0.000001048 -0.000000100 -0.000000867 41 1 -0.000001505 0.000000465 -0.000000801 42 1 -0.000003255 0.000000718 0.000000158 43 1 -0.000002614 0.000000406 0.000001187 44 1 -0.000000303 -0.000000089 0.000000865 45 1 0.000000247 -0.000000097 0.000000174 46 1 -0.000000696 0.000000135 0.000000126 47 1 -0.000000705 0.000000010 0.000000986 48 1 -0.000001372 0.000000197 0.000000653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003561 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000028 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -6.05D-11 DEPred=-1.00D-12 R= 6.04D+01 Trust test= 6.04D+01 RLast= 9.19D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-6.29327990D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000297 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 -0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 -0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 -0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.074336D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119139 6.732518 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389830 9.349993 -0.061224 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092980 11.284485 4.951489 6 7 0 2.380358 11.051877 5.318093 7 7 0 2.220247 12.969416 4.100024 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539810 3.964046 12.103399 10 6 0 3.003848 12.093694 4.783390 11 6 0 1.024063 12.419382 4.223704 12 6 0 0.045828 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223251 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270194 7.079251 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392682 8.099642 18 6 0 -0.862688 7.023908 7.818929 19 6 0 2.790178 4.486664 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645796 5.601360 10.966849 23 6 0 1.875801 5.122803 10.486940 24 6 0 2.198796 5.276639 9.130308 25 6 0 1.304630 5.896005 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988598 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509899 2.234351 32 1 0 4.070345 12.227339 4.902233 33 1 0 0.090702 12.798654 3.829354 34 1 0 1.032282 7.882797 5.316704 35 1 0 -2.099169 8.953714 4.149172 36 1 0 -2.714831 7.264421 9.016372 37 1 0 -1.179098 6.595649 10.492202 38 1 0 0.396908 5.487939 12.016531 39 1 0 3.148570 4.907450 8.758163 40 1 0 1.552446 6.009477 7.223281 41 1 0 1.997060 8.581106 2.381976 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421842 11.678351 0.572184 44 1 0 -0.907443 10.855146 5.170799 45 1 0 0.181780 9.945581 6.231837 46 1 0 -0.407541 6.442085 3.701687 47 1 0 -2.179265 6.492770 3.644796 48 1 0 -1.228693 7.381411 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390530 3.511874 5.527329 3.005355 0.000000 6 N 6.195251 4.786571 5.642123 3.102067 1.358620 7 N 7.521480 4.639833 5.517696 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353237 9.107035 10.522624 10 C 7.371355 5.257157 5.601357 4.200872 2.081944 11 C 6.333110 3.419198 5.444913 4.108493 1.349967 12 C 3.972752 2.954429 5.855868 2.424920 1.445254 13 C 4.000768 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929560 5.584692 2.916127 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316165 17 C 1.712778 6.225654 9.545143 5.027331 5.968514 18 C 2.547732 6.283743 8.836649 4.141416 5.495395 19 C 8.185856 11.530427 12.433126 8.066908 9.504888 20 C 3.980545 7.573195 9.575705 4.831142 6.284407 21 C 4.689027 8.672846 10.953683 6.185117 7.344653 22 C 6.064040 9.901533 11.777619 7.072149 8.287488 23 C 6.766773 10.173407 11.375286 6.857110 8.319877 24 C 6.303004 9.258991 10.055495 5.665711 7.401322 25 C 4.991266 7.934452 9.086664 4.519701 6.333494 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537796 29 C 7.772226 3.622122 2.354022 4.941210 4.900572 30 C 6.839014 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287189 6.308311 5.978223 4.876678 3.123476 33 H 6.261985 2.781404 5.684703 4.652532 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316082 6.167300 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089027 6.869033 37 H 4.402770 8.686781 11.475995 6.703902 7.605723 38 H 6.756448 10.767655 12.835863 8.107757 9.165112 39 H 7.133431 9.701816 9.904214 5.828867 7.706023 40 H 4.942601 7.310855 8.057560 3.620670 5.761758 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803280 4.510667 2.595920 5.984756 5.857770 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722409 2.353769 6.364870 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762672 5.517310 2.577103 5.221341 47 H 3.561550 4.510442 6.540255 3.914635 5.947736 48 H 4.657980 3.647269 4.821307 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880387 12.119899 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952669 0.000000 11 C 2.215242 1.322381 5.802420 11.828410 2.082996 12 C 2.447473 3.601515 3.330018 10.004802 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342599 6.713839 16 C 4.969038 6.487230 1.306935 8.894885 6.191882 17 C 6.459074 8.140166 2.311142 7.761823 7.728997 18 C 5.744220 7.660536 1.378913 6.863047 7.061680 19 C 8.941319 11.189123 6.481599 1.169066 10.067381 20 C 6.237572 8.344117 2.458080 5.399325 7.546451 21 C 7.286040 9.360428 3.740119 4.834659 8.561281 22 C 8.038986 10.194138 4.881402 3.513952 9.270705 23 C 7.881971 10.123274 5.089519 2.593180 9.077240 24 C 6.922378 9.191465 4.239566 3.515748 8.125025 25 C 6.039193 8.263502 2.856004 4.837378 7.312747 26 C 3.643246 4.128039 4.446671 11.409489 4.248030 27 C 3.952118 4.385779 5.226629 11.642113 4.357476 28 C 4.918926 4.777872 6.574989 12.974511 5.004459 29 C 5.552609 4.951065 7.235638 14.029523 5.518918 30 C 5.332185 4.711063 6.699509 13.846436 5.424421 31 C 4.435200 4.291558 5.366327 12.599318 4.814528 32 H 2.100168 2.148739 6.885948 10.973617 1.081388 33 H 3.241929 2.153459 6.144770 12.585963 3.145405 34 H 3.443890 5.363325 2.010191 8.228216 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347315 9.004023 3.354551 7.716394 8.599028 37 H 7.700591 9.645745 4.088898 5.638207 8.961922 38 H 8.930876 11.043919 5.844187 3.493941 10.136590 39 H 7.083658 9.357100 4.875632 3.497669 8.213516 40 H 5.453529 7.657770 2.495828 5.652340 6.713965 41 H 3.856476 4.717919 4.988227 10.872138 4.372491 42 H 6.461342 5.622912 8.310417 15.045032 6.277032 43 H 6.113334 5.232334 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825356 10.739006 4.120956 45 H 2.625370 4.224163 2.732720 9.029417 3.830986 46 H 5.624529 7.047694 2.957847 9.607863 6.689419 47 H 6.661498 7.842824 3.453825 10.519042 7.715660 48 H 5.895607 6.772261 4.157421 11.301400 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100245 4.665222 4.790984 3.907863 4.701209 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824864 8.918115 8.954650 8.915427 9.236507 20 C 7.604732 5.292657 5.291704 4.925257 5.461589 21 C 8.635642 6.386921 6.566385 6.147953 6.742717 22 C 9.596798 7.465778 7.634573 7.344874 7.855234 23 C 9.653686 7.627997 7.656016 7.542655 7.914029 24 C 8.744915 6.740540 6.597704 6.588671 6.859725 25 C 7.683111 5.526190 5.331796 5.225052 5.556327 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661643 29 C 4.505432 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666403 2.635005 1.925440 2.499081 3.044800 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970108 5.605942 5.843113 4.944191 5.711596 37 H 8.835375 6.575813 6.874483 6.320230 7.015887 38 H 10.448272 8.352275 8.609773 8.280079 8.829040 39 H 9.027955 7.177386 6.926030 7.062038 7.208180 40 H 7.096727 4.991548 4.581051 4.591884 4.798153 41 H 4.367040 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136786 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806147 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236565 6.587199 10.638897 7.431944 28 C 6.124172 8.520644 7.937114 11.989095 8.813136 29 C 6.565298 8.951098 8.559978 13.004778 9.582454 30 C 5.851571 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787435 6.584072 11.507730 7.753433 32 H 7.057045 8.507903 7.740648 10.170745 8.059786 33 H 5.518749 7.246701 7.083316 11.545649 8.085259 34 H 2.499448 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672602 3.409496 39 H 6.178501 5.896209 4.631602 2.673853 3.409480 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912352 7.000301 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693152 8.630864 13.643548 9.852467 44 H 3.087394 4.704213 4.657572 9.628756 5.810784 45 H 2.635486 3.934286 3.485104 7.940281 4.364392 46 H 2.767035 4.827866 4.182985 8.539175 5.062356 47 H 2.709160 4.544883 4.408954 9.405557 5.572300 48 H 3.437284 5.731460 5.399260 10.211812 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469291 8.228961 7.124394 28 C 10.167528 11.096464 10.839082 9.581545 8.497249 29 C 10.895242 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492285 10.391081 9.145836 31 C 8.975846 10.115791 10.201886 9.148842 7.875294 32 H 9.038096 9.613049 9.299431 8.348146 7.687473 33 H 9.095382 10.151504 10.316430 9.440598 8.298581 34 H 5.222337 6.105610 5.921185 4.764073 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187212 8.812776 7.516661 6.511047 42 H 11.975128 12.993440 12.840454 11.623783 10.480672 43 H 11.045304 12.216956 12.334993 11.284167 10.008606 44 H 6.800202 7.975526 8.298648 7.513067 6.253813 45 H 5.387977 6.442663 6.650924 5.853931 4.671865 46 H 6.405685 7.389109 7.279686 6.133611 4.911914 47 H 6.747354 7.898611 8.070646 7.123008 5.823590 48 H 7.807942 8.906281 8.912274 7.802879 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446142 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137271 5.033450 5.599907 6.218225 6.294827 33 H 3.331188 4.159323 4.558570 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385499 9.232230 10.594552 11.206643 10.528679 38 H 10.114413 10.744325 12.131001 12.924275 12.415009 39 H 8.172409 8.265988 9.571937 10.681426 10.616890 40 H 5.888071 6.165052 7.521651 8.513251 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367960 3.681516 4.792440 5.532290 5.331659 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133152 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317580 5.221536 0.000000 35 H 2.806973 7.024716 4.436371 3.509413 0.000000 36 H 7.768308 9.359236 8.087268 5.301960 5.188678 37 H 9.148132 9.514217 9.191475 5.773450 6.829423 38 H 11.056752 10.465509 10.980446 7.143299 8.951946 39 H 9.446262 8.324580 9.793611 5.017469 8.071791 40 H 7.105984 7.098513 7.729707 2.723038 5.608295 41 H 3.368773 4.893385 4.849414 3.167185 4.476708 42 H 3.388084 6.892949 5.063733 6.928185 6.006460 43 H 2.136554 7.015328 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338788 7.413632 6.377344 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878336 2.513375 48 H 3.170200 7.589855 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244649 7.448321 5.499927 42 H 11.038927 12.289241 14.000288 11.671774 9.542825 43 H 9.615556 11.148971 13.137813 11.564775 9.231447 44 H 5.563127 6.821615 8.796152 8.043351 5.808980 45 H 4.830383 5.587910 7.306130 6.369217 4.284227 46 H 5.851982 6.835933 8.407983 6.369378 4.053434 47 H 5.453082 6.920831 8.816593 7.552853 5.192764 48 H 6.739348 8.086655 9.892514 8.071555 5.697262 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469728 7.181295 6.132355 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074939 4.793385 4.918254 48 H 3.442179 5.181587 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850362862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 3161 2695. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2202 1093. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000658 -0.000000362 0.000001500 2 9 -0.000001426 0.000000152 0.000001346 3 9 -0.000002742 0.000000782 -0.000000897 4 8 -0.000000467 0.000000191 -0.000000439 5 7 -0.000000412 0.000000094 -0.000000024 6 7 -0.000000280 0.000000162 -0.000000681 7 7 -0.000000948 0.000000350 -0.000000440 8 7 0.000000543 -0.000000191 0.000000300 9 7 0.000003534 -0.000000462 -0.000002070 10 6 -0.000000668 0.000000271 -0.000000914 11 6 -0.000000886 0.000000154 0.000000148 12 6 -0.000000257 -0.000000020 0.000000273 13 6 -0.000000598 0.000000135 0.000000152 14 6 -0.000000536 -0.000000034 0.000000759 15 6 -0.000000810 0.000000110 0.000000638 16 6 0.000000250 -0.000000176 0.000000762 17 6 0.000001373 -0.000000522 0.000001084 18 6 0.000001288 -0.000000326 0.000000391 19 6 0.000003338 -0.000000567 -0.000001490 20 6 0.000001750 -0.000000373 -0.000000087 21 6 0.000002428 -0.000000553 0.000000006 22 6 0.000002844 -0.000000552 -0.000000470 23 6 0.000002621 -0.000000372 -0.000001188 24 6 0.000002024 -0.000000243 -0.000001323 25 6 0.000001564 -0.000000245 -0.000000764 26 6 -0.000001342 0.000000220 0.000000191 27 6 -0.000001747 0.000000455 -0.000000347 28 6 -0.000002412 0.000000570 -0.000000336 29 6 -0.000002718 0.000000590 0.000000166 30 6 -0.000002381 0.000000417 0.000000744 31 6 -0.000001669 0.000000247 0.000000727 32 1 -0.000000553 0.000000351 -0.000001421 33 1 -0.000001166 0.000000175 0.000000547 34 1 -0.000000031 0.000000058 -0.000000407 35 1 -0.000000681 -0.000000042 0.000001217 36 1 0.000001820 -0.000000625 0.000001333 37 1 0.000002569 -0.000000665 0.000000524 38 1 0.000003405 -0.000000720 -0.000000338 39 1 0.000001903 -0.000000152 -0.000001756 40 1 0.000001043 -0.000000097 -0.000000860 41 1 -0.000001496 0.000000480 -0.000000811 42 1 -0.000003255 0.000000707 0.000000186 43 1 -0.000002620 0.000000408 0.000001196 44 1 -0.000000328 -0.000000047 0.000000855 45 1 0.000000275 -0.000000090 0.000000266 46 1 -0.000000693 0.000000141 0.000000134 47 1 -0.000000737 -0.000000001 0.000001000 48 1 -0.000001373 0.000000215 0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003534 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000020 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 Trust test= 0.00D+00 RLast= 8.61D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-4.13083890D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000318 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 -0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.636988D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119137 6.732516 2 9 0 -1.803772 10.940495 2.996054 3 9 0 2.389827 9.349992 -0.061227 4 8 0 1.184742 8.320881 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051874 5.318092 7 7 0 2.220248 12.969415 4.100026 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539810 3.964053 12.103403 10 6 0 3.003850 12.093692 4.783390 11 6 0 1.024064 12.419381 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270195 7.079251 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157584 7.392679 8.099640 18 6 0 -0.862688 7.023906 7.818928 19 6 0 2.790179 4.486669 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219872 10.101287 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875802 5.122807 10.486942 24 6 0 2.198798 5.276644 9.130310 25 6 0 1.304631 5.896008 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988597 28 6 0 1.342939 9.736414 0.693250 29 6 0 0.407535 10.602376 0.147272 30 6 0 -0.664470 10.996175 0.941097 31 6 0 -0.760944 10.509901 2.234352 32 1 0 4.070347 12.227337 4.902230 33 1 0 0.090703 12.798654 3.829359 34 1 0 1.032282 7.882794 5.316702 35 1 0 -2.099169 8.953714 4.149172 36 1 0 -2.714832 7.264418 9.016370 37 1 0 -1.179101 6.595644 10.492200 38 1 0 0.396905 5.487937 12.016531 39 1 0 3.148573 4.907458 8.758165 40 1 0 1.552449 6.009481 7.223282 41 1 0 1.997058 8.581104 2.381972 42 1 0 0.521069 10.960455 -0.869284 43 1 0 -1.421842 11.678355 0.572187 44 1 0 -0.907441 10.855144 5.170802 45 1 0 0.181783 9.945578 6.231837 46 1 0 -0.407543 6.442085 3.701685 47 1 0 -2.179267 6.492771 3.644794 48 1 0 -1.228694 7.381412 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390531 3.511871 5.527332 3.005356 0.000000 6 N 6.195254 4.786568 5.642124 3.102068 1.358620 7 N 7.521480 4.639829 5.517700 4.776116 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655766 13.353240 9.107036 10.522620 10 C 7.371357 5.257153 5.601359 4.200873 2.081944 11 C 6.333110 3.419195 5.444917 4.108494 1.349967 12 C 3.972753 2.954428 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767843 3.929562 5.584691 2.916127 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316164 17 C 1.712778 6.225654 9.545144 5.027332 5.968515 18 C 2.547732 6.283743 8.836650 4.141416 5.495395 19 C 8.185857 11.530425 12.433129 8.066908 9.504883 20 C 3.980545 7.573194 9.575706 4.831142 6.284405 21 C 4.689027 8.672845 10.953685 6.185118 7.344653 22 C 6.064040 9.901531 11.777622 7.072150 8.287486 23 C 6.766773 10.173404 11.375288 6.857110 8.319873 24 C 6.303004 9.258989 10.055497 5.665710 7.401317 25 C 4.991267 7.934450 9.086666 4.519701 6.333490 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550393 4.080994 1.347045 4.027777 4.537798 29 C 7.772225 3.622122 2.354021 4.941210 4.900573 30 C 6.839013 2.350311 3.611551 4.792171 4.388053 31 C 5.521167 1.361283 4.067239 3.678920 3.379328 32 H 8.287191 6.308307 5.978225 4.876679 3.123476 33 H 6.261984 2.781400 5.684708 4.652533 2.134586 34 H 4.176943 4.772645 5.737396 0.973540 3.421776 35 H 2.827727 2.316083 6.167299 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089029 6.869034 37 H 4.402769 8.686780 11.475997 6.703904 7.605724 38 H 6.756448 10.767654 12.835865 8.107758 9.165111 39 H 7.133432 9.701814 9.904216 5.828866 7.706016 40 H 4.942602 7.310853 8.057561 3.620668 5.761753 41 H 6.559473 4.515544 2.591270 2.246993 3.837712 42 H 8.803279 4.510668 2.595920 5.984756 5.857771 43 H 7.264571 2.562312 4.511242 5.760903 5.065350 44 H 3.722409 2.353767 6.364871 3.362122 2.057698 45 H 3.608894 3.924612 6.695733 2.604273 2.064520 46 H 4.261738 4.762674 5.517310 2.577103 5.221341 47 H 3.561549 4.510445 6.540254 3.914635 5.947737 48 H 4.657979 3.647272 4.821306 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880383 12.119894 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952665 0.000000 11 C 2.215242 1.322381 5.802419 11.828405 2.082995 12 C 2.447473 3.601515 3.330016 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695356 6.873499 3.149658 10.342602 6.713840 16 C 4.969039 6.487229 1.306935 8.894886 6.191883 17 C 6.459076 8.140167 2.311142 7.761824 7.728999 18 C 5.744221 7.660536 1.378913 6.863048 7.061681 19 C 8.941315 11.189118 6.481600 1.169066 10.067378 20 C 6.237572 8.344116 2.458080 5.399326 7.546451 21 C 7.286041 9.360428 3.740119 4.834659 8.561283 22 C 8.038986 10.194136 4.881402 3.513952 9.270705 23 C 7.881968 10.123270 5.089519 2.593180 9.077237 24 C 6.922373 9.191460 4.239566 3.515749 8.125021 25 C 6.039190 8.263499 2.856004 4.837379 7.312743 26 C 3.643246 4.128040 4.446671 11.409489 4.248030 27 C 3.952119 4.385783 5.226629 11.642115 4.357478 28 C 4.918927 4.777876 6.574989 12.974513 5.004461 29 C 5.552610 4.951068 7.235638 14.029525 5.518919 30 C 5.332184 4.711062 6.699509 13.846436 5.424419 31 C 4.435199 4.291557 5.366327 12.599317 4.814526 32 H 2.100168 2.148738 6.885949 10.973614 1.081388 33 H 3.241929 2.153459 6.144768 12.585958 3.145405 34 H 3.443892 5.363327 2.010191 8.228216 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347318 9.004024 3.354551 7.716394 8.599031 37 H 7.700595 9.645746 4.088898 5.638207 8.961926 38 H 8.930877 11.043918 5.844187 3.493941 10.136591 39 H 7.083650 9.357094 4.875632 3.497670 8.213509 40 H 5.453523 7.657765 2.495828 5.652341 6.713960 41 H 3.856478 4.717923 4.988228 10.872141 4.372494 42 H 6.461342 5.622915 8.310417 15.045034 6.277033 43 H 6.113333 5.232333 7.451140 14.734225 6.123192 44 H 3.296974 3.924174 3.825354 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047695 2.957848 9.607867 6.689420 47 H 6.661498 7.842824 3.453825 10.519046 7.715660 48 H 5.895607 6.772262 4.157422 11.301404 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790985 3.907863 4.701208 18 C 6.752525 4.300294 4.268137 3.664742 4.344841 19 C 10.824859 8.918111 8.954650 8.915428 9.236510 20 C 7.604730 5.292655 5.291704 4.925258 5.461590 21 C 8.635641 6.386920 6.566385 6.147953 6.742717 22 C 9.596795 7.465776 7.634573 7.344875 7.855235 23 C 9.653681 7.627993 7.656015 7.542655 7.914031 24 C 8.744910 6.740535 6.597703 6.588671 6.859728 25 C 7.683107 5.526186 5.331795 5.225053 5.556330 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883237 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741536 3.805401 4.755037 4.661642 29 C 4.505434 5.089123 4.347359 5.119208 5.140531 30 C 3.956285 4.385211 3.843009 4.429215 4.714280 31 C 3.284798 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970107 5.605942 5.843113 4.944191 5.711595 37 H 8.835375 6.575813 6.874485 6.320230 7.015886 38 H 10.448270 8.352274 8.609773 8.280079 8.829040 39 H 9.027948 7.177380 6.926028 7.062038 7.208184 40 H 7.096722 4.991543 4.581049 4.591885 4.798156 41 H 4.367044 3.856999 2.731054 3.843268 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107951 43 H 4.457036 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269871 1.424115 2.806148 24 C 5.537403 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638898 7.431944 28 C 6.124172 8.520644 7.937114 11.989096 8.813137 29 C 6.565298 8.951098 8.559979 13.004779 9.582454 30 C 5.851571 8.152258 7.944984 12.773382 9.095205 31 C 4.507566 6.787435 6.584072 11.507729 7.753432 32 H 7.057046 8.507906 7.740649 10.170743 8.059787 33 H 5.518748 7.246700 7.083314 11.545644 8.085256 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695620 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705002 2.725785 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912355 7.000303 42 H 7.629593 10.017275 9.638269 14.034360 10.657042 43 H 6.491891 8.693151 8.630864 13.643547 9.852467 44 H 3.087392 4.704213 4.657570 9.628751 5.810781 45 H 2.635486 3.934287 3.485103 7.940276 4.364390 46 H 2.767035 4.827865 4.182985 8.539179 5.062358 47 H 2.709160 4.544882 4.408954 9.405561 5.572301 48 H 3.437284 5.731459 5.399260 10.211815 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126251 9.080036 7.953350 6.729251 27 C 8.786544 9.710290 9.469292 8.228961 7.124395 28 C 10.167529 11.096465 10.839083 9.581546 8.497250 29 C 10.895243 11.921837 11.793653 10.595613 9.433061 30 C 10.339414 11.460216 11.492284 10.391080 9.145836 31 C 8.975846 10.115790 10.201885 9.148841 7.875293 32 H 9.038099 9.613051 9.299429 8.348142 7.687470 33 H 9.095379 10.151500 10.316425 9.440592 8.298576 34 H 5.222339 6.105611 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376252 9.187214 8.812777 7.516662 6.511048 42 H 11.975129 12.993441 12.840455 11.623784 10.480672 43 H 11.045304 12.216955 12.334992 11.284166 10.008605 44 H 6.800200 7.975523 8.298643 7.513061 6.253808 45 H 5.387976 6.442661 6.650920 5.853925 4.671860 46 H 6.405686 7.389110 7.279688 6.133615 4.911917 47 H 6.747354 7.898612 8.070648 7.123012 5.823593 48 H 7.807942 8.906282 8.912276 7.802882 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137271 5.033451 5.599908 6.218225 6.294825 33 H 3.331190 4.159327 4.558573 4.299045 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256384 8.307046 9.583872 9.977577 9.129076 37 H 8.385500 9.232231 10.594553 11.206644 10.528680 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172408 8.265988 9.571938 10.681427 10.616889 40 H 5.888070 6.165052 7.521652 8.513251 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367960 3.681515 4.792439 5.532290 5.331660 47 H 4.013161 4.697799 5.624835 5.984402 5.466739 48 H 2.673780 3.133151 3.901838 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317582 5.221537 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768308 9.359240 8.087267 5.301962 5.188678 37 H 9.148132 9.514223 9.191474 5.773452 6.829423 38 H 11.056752 10.465512 10.980443 7.143301 8.951946 39 H 9.446261 8.324574 9.793604 5.017468 8.071791 40 H 7.105983 7.098508 7.729702 2.723036 5.608295 41 H 3.368773 4.893387 4.849417 3.167186 4.476707 42 H 3.388084 6.892948 5.063737 6.928185 6.006459 43 H 2.136554 7.015326 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244076 46 H 4.338789 7.413632 6.377344 2.599426 3.061066 47 H 4.487574 8.574617 6.704550 3.878335 2.513375 48 H 3.170201 7.589855 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448322 5.499927 42 H 11.038926 12.289242 14.000288 11.671775 9.542825 43 H 9.615555 11.148970 13.137812 11.564773 9.231446 44 H 5.563127 6.821614 8.796149 8.043345 5.808974 45 H 4.830385 5.587911 7.306128 6.369209 4.284220 46 H 5.851982 6.835932 8.407984 6.369383 4.053438 47 H 5.453081 6.920829 8.816594 7.552858 5.192769 48 H 6.739348 8.086655 9.892514 8.071558 5.697265 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469728 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493977 6.183937 4.677958 4.361586 47 H 4.837101 6.901370 6.074939 4.793385 4.918254 48 H 3.442177 5.181586 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850056352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3118 784. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2939 2725. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000654 -0.000000409 0.000001497 2 9 -0.000001237 0.000000017 0.000001195 3 9 -0.000002664 0.000000719 -0.000000954 4 8 -0.000000450 0.000000147 -0.000000425 5 7 -0.000000446 0.000000161 -0.000000122 6 7 -0.000000364 0.000000197 -0.000000770 7 7 -0.000001067 0.000000298 -0.000000449 8 7 0.000000640 -0.000000159 0.000000224 9 7 0.000003627 -0.000000515 -0.000002008 10 6 -0.000000468 0.000000255 -0.000000855 11 6 -0.000000982 0.000000127 0.000000087 12 6 -0.000000243 0.000000096 0.000000409 13 6 -0.000000709 0.000000082 0.000000288 14 6 -0.000000482 0.000000015 0.000000768 15 6 -0.000000878 0.000000070 0.000000608 16 6 0.000000198 -0.000000164 0.000000766 17 6 0.000001384 -0.000000450 0.000001073 18 6 0.000001332 -0.000000443 0.000000535 19 6 0.000003362 -0.000000594 -0.000001432 20 6 0.000001771 -0.000000411 -0.000000052 21 6 0.000002412 -0.000000489 -0.000000213 22 6 0.000002514 -0.000000426 -0.000000371 23 6 0.000002679 -0.000000424 -0.000001156 24 6 0.000002109 -0.000000213 -0.000001620 25 6 0.000001343 -0.000000120 -0.000000735 26 6 -0.000001504 0.000000399 0.000000208 27 6 -0.000001690 0.000000402 -0.000000334 28 6 -0.000002404 0.000000656 -0.000000413 29 6 -0.000002847 0.000000644 0.000000236 30 6 -0.000002362 0.000000371 0.000000854 31 6 -0.000001848 0.000000373 0.000000719 32 1 -0.000000549 0.000000360 -0.000001389 33 1 -0.000001041 0.000000144 0.000000630 34 1 -0.000000008 0.000000079 -0.000000411 35 1 -0.000000638 -0.000000055 0.000001231 36 1 0.000001819 -0.000000624 0.000001336 37 1 0.000002656 -0.000000701 0.000000528 38 1 0.000003443 -0.000000742 -0.000000294 39 1 0.000001932 -0.000000182 -0.000001735 40 1 0.000001074 -0.000000119 -0.000000835 41 1 -0.000001463 0.000000428 -0.000000777 42 1 -0.000003239 0.000000701 0.000000170 43 1 -0.000002567 0.000000366 0.000001202 44 1 -0.000000297 -0.000000098 0.000000857 45 1 0.000000250 -0.000000112 0.000000180 46 1 -0.000000684 0.000000125 0.000000127 47 1 -0.000000700 0.000000014 0.000000986 48 1 -0.000001369 0.000000206 0.000000635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003627 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000050 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 Trust test= 0.00D+00 RLast= 8.06D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.62286689D-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= 1.66728371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000339 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 3.29416 -0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 -0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 -0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 -0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 -0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 -0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A51 2.11139 0.00000 0.00000 0.00000 0.00000 2.11139 A52 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A53 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A54 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A55 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A56 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A57 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A59 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A60 2.09317 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A61 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A62 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A63 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A64 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A67 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 0.00000 0.00000 -0.00000 -0.00000 2.12065 A78 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 -0.00000 0.00000 -0.00000 -0.00000 2.12053 A80 2.08295 -0.00000 0.00000 0.00000 0.00000 2.08295 A81 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A82 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 A83 2.15122 0.00000 0.00000 -0.00000 -0.00000 2.15122 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D3 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D4 -3.12078 0.00000 0.00000 0.00000 0.00000 -3.12077 D5 1.21597 0.00000 0.00000 -0.00000 -0.00000 1.21597 D6 -0.88239 -0.00000 0.00000 -0.00000 -0.00000 -0.88240 D7 -2.97685 -0.00000 0.00000 -0.00000 -0.00000 -2.97685 D8 0.01038 0.00000 0.00000 0.00000 0.00000 0.01038 D9 3.04117 0.00000 0.00000 0.00000 0.00000 3.04117 D10 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D11 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D12 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D13 0.12438 0.00000 0.00000 0.00000 0.00000 0.12438 D14 -1.35391 0.00000 0.00000 -0.00000 -0.00000 -1.35391 D15 2.79310 0.00000 0.00000 -0.00000 -0.00000 2.79310 D16 0.75411 -0.00000 0.00000 -0.00000 -0.00000 0.75410 D17 1.65460 0.00000 0.00000 -0.00000 -0.00000 1.65460 D18 -0.48157 0.00000 0.00000 -0.00000 -0.00000 -0.48158 D19 -2.52057 -0.00000 0.00000 -0.00000 -0.00000 -2.52057 D20 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D21 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D22 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D23 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D24 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00897 D25 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D26 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D27 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D28 0.00824 -0.00000 0.00000 -0.00000 -0.00000 0.00824 D29 -3.14094 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-1.02049 -0.00000 0.00000 -0.00000 -0.00000 -1.02049 D48 0.01566 -0.00000 0.00000 -0.00000 -0.00000 0.01566 D49 -3.09956 -0.00000 0.00000 -0.00000 -0.00000 -3.09956 D50 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 D51 -1.01524 -0.00000 0.00000 -0.00000 -0.00000 -1.01524 D52 -2.07864 0.00000 0.00000 -0.00000 -0.00000 -2.07864 D53 1.08932 -0.00000 0.00000 -0.00000 -0.00000 1.08932 D54 1.02079 0.00000 0.00000 0.00000 0.00000 1.02079 D55 3.11785 0.00000 0.00000 0.00000 0.00000 3.11785 D56 -1.07039 0.00000 0.00000 0.00000 0.00000 -1.07039 D57 -1.11987 0.00000 0.00000 0.00000 0.00000 -1.11987 D58 0.97719 0.00000 0.00000 0.00000 0.00000 0.97719 D59 3.07214 0.00000 0.00000 0.00000 0.00000 3.07214 D60 3.09148 -0.00000 0.00000 0.00000 0.00000 3.09148 D61 -1.09465 -0.00000 0.00000 0.00000 0.00000 -1.09465 D62 1.00030 -0.00000 0.00000 0.00000 0.00000 1.00030 D63 2.27946 -0.00000 0.00000 -0.00000 -0.00000 2.27946 D64 -0.86686 -0.00000 0.00000 -0.00000 -0.00000 -0.86686 D65 -1.85464 0.00000 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0.00000 0.00000 0.00000 0.00313 D84 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D85 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D86 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D87 -3.12735 -0.00000 0.00000 -0.00000 -0.00000 -3.12735 D88 0.00890 -0.00000 0.00000 -0.00000 -0.00000 0.00890 D89 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00416 0.00000 0.00000 0.00000 0.00000 0.00416 D92 -3.13587 0.00000 0.00000 0.00000 0.00000 -3.13587 D93 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D94 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D95 -0.00182 -0.00000 0.00000 -0.00000 -0.00000 -0.00182 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D100 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00433 D101 -3.12288 -0.00000 0.00000 0.00000 0.00000 -3.12288 D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.160844D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119139 6.732518 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389830 9.349993 -0.061225 4 8 0 1.184743 8.320883 4.460774 5 7 0 1.092980 11.284485 4.951489 6 7 0 2.380358 11.051878 5.318093 7 7 0 2.220247 12.969416 4.100024 8 7 0 -0.463666 7.306940 6.529714 9 7 0 3.539809 3.964045 12.103400 10 6 0 3.003848 12.093694 4.783390 11 6 0 1.024062 12.419382 4.223704 12 6 0 0.045829 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223251 14 6 0 -1.257234 8.303653 4.407637 15 6 0 -1.270193 7.079251 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392682 8.099642 18 6 0 -0.862687 7.023908 7.818930 19 6 0 2.790178 4.486663 11.374264 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645795 5.601360 10.966850 23 6 0 1.875801 5.122803 10.486940 24 6 0 2.198796 5.276638 9.130308 25 6 0 1.304630 5.896004 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988598 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509900 2.234351 32 1 0 4.070345 12.227340 4.902233 33 1 0 0.090702 12.798654 3.829354 34 1 0 1.032283 7.882797 5.316704 35 1 0 -2.099169 8.953713 4.149172 36 1 0 -2.714830 7.264421 9.016372 37 1 0 -1.179097 6.595650 10.492202 38 1 0 0.396908 5.487940 12.016532 39 1 0 3.148570 4.907449 8.758162 40 1 0 1.552446 6.009476 7.223281 41 1 0 1.997060 8.581106 2.381976 42 1 0 0.521071 10.960453 -0.869284 43 1 0 -1.421843 11.678350 0.572184 44 1 0 -0.907443 10.855146 5.170800 45 1 0 0.181780 9.945581 6.231837 46 1 0 -0.407541 6.442085 3.701687 47 1 0 -2.179265 6.492770 3.644795 48 1 0 -1.228693 7.381411 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806422 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791636 0.000000 5 N 5.390529 3.511874 5.527330 3.005355 0.000000 6 N 6.195251 4.786571 5.642123 3.102067 1.358620 7 N 7.521480 4.639832 5.517696 4.776114 2.198799 8 N 2.566950 5.242648 7.467060 2.832993 4.553549 9 N 9.351854 12.655770 13.353238 9.107036 10.522626 10 C 7.371355 5.257156 5.601358 4.200872 2.081944 11 C 6.333110 3.419198 5.444913 4.108493 1.349967 12 C 3.972752 2.954429 5.855868 2.424920 1.445254 13 C 4.000768 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767845 3.929560 5.584692 2.916127 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316165 17 C 1.712778 6.225654 9.545144 5.027331 5.968514 18 C 2.547732 6.283743 8.836649 4.141416 5.495395 19 C 8.185857 11.530428 12.433127 8.066909 9.504889 20 C 3.980545 7.573195 9.575705 4.831142 6.284407 21 C 4.689026 8.672845 10.953683 6.185116 7.344653 22 C 6.064040 9.901533 11.777620 7.072149 8.287488 23 C 6.766772 10.173407 11.375287 6.857111 8.319878 24 C 6.303004 9.258991 10.055495 5.665711 7.401323 25 C 4.991266 7.934452 9.086665 4.519701 6.333494 26 C 5.212536 2.375383 3.627741 2.352383 2.869704 27 C 6.393412 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537796 29 C 7.772226 3.622122 2.354022 4.941210 4.900572 30 C 6.839013 2.350310 3.611551 4.792170 4.388053 31 C 5.521167 1.361283 4.067239 3.678920 3.379329 32 H 8.287189 6.308311 5.978224 4.876678 3.123476 33 H 6.261984 2.781403 5.684704 4.652532 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421776 35 H 2.827726 2.316082 6.167300 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089027 6.869033 37 H 4.402769 8.686780 11.475995 6.703901 7.605722 38 H 6.756448 10.767655 12.835863 8.107757 9.165113 39 H 7.133432 9.701817 9.904215 5.828868 7.706024 40 H 4.942601 7.310855 8.057561 3.620670 5.761759 41 H 6.559473 4.515543 2.591270 2.246993 3.837710 42 H 8.803280 4.510667 2.595920 5.984756 5.857770 43 H 7.264571 2.562311 4.511242 5.760903 5.065350 44 H 3.722408 2.353769 6.364870 3.362122 2.057698 45 H 3.608892 3.924613 6.695733 2.604274 2.064520 46 H 4.261739 4.762673 5.517310 2.577103 5.221341 47 H 3.561550 4.510442 6.540255 3.914635 5.947737 48 H 4.657980 3.647270 4.821307 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880389 12.119901 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952671 0.000000 11 C 2.215242 1.322381 5.802421 11.828412 2.082996 12 C 2.447473 3.601515 3.330018 10.004803 3.473956 13 C 3.207065 4.407287 2.986696 10.046595 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342600 6.713839 16 C 4.969038 6.487230 1.306935 8.894886 6.191882 17 C 6.459074 8.140166 2.311142 7.761824 7.728997 18 C 5.744220 7.660536 1.378913 6.863048 7.061680 19 C 8.941320 11.189124 6.481600 1.169066 10.067383 20 C 6.237573 8.344117 2.458080 5.399326 7.546451 21 C 7.286039 9.360428 3.740118 4.834660 8.561281 22 C 8.038986 10.194138 4.881402 3.513953 9.270706 23 C 7.881972 10.123275 5.089519 2.593180 9.077241 24 C 6.922379 9.191466 4.239566 3.515749 8.125026 25 C 6.039194 8.263503 2.856004 4.837379 7.312748 26 C 3.643246 4.128039 4.446671 11.409490 4.248031 27 C 3.952118 4.385780 5.226629 11.642114 4.357476 28 C 4.918927 4.777873 6.574989 12.974512 5.004460 29 C 5.552609 4.951066 7.235638 14.029525 5.518918 30 C 5.332185 4.711063 6.699509 13.846437 5.424421 31 C 4.435200 4.291558 5.366327 12.599319 4.814528 32 H 2.100168 2.148739 6.885949 10.973619 1.081388 33 H 3.241929 2.153459 6.144770 12.585965 3.145405 34 H 3.443890 5.363326 2.010191 8.228217 4.680080 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347315 9.004023 3.354551 7.716394 8.599028 37 H 7.700590 9.645744 4.088898 5.638208 8.961922 38 H 8.930877 11.043919 5.844187 3.493942 10.136590 39 H 7.083659 9.357102 4.875632 3.497669 8.213518 40 H 5.453530 7.657771 2.495828 5.652341 6.713966 41 H 3.856477 4.717920 4.988227 10.872140 4.372492 42 H 6.461342 5.622913 8.310417 15.045033 6.277033 43 H 6.113334 5.232334 7.451141 14.734227 6.123194 44 H 3.296974 3.924174 3.825356 10.739007 4.120956 45 H 2.625370 4.224163 2.732720 9.029418 3.830986 46 H 5.624530 7.047694 2.957847 9.607863 6.689420 47 H 6.661498 7.842824 3.453825 10.519042 7.715660 48 H 5.895607 6.772261 4.157421 11.301401 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100244 4.665222 4.790984 3.907863 4.701209 18 C 6.752526 4.300295 4.268137 3.664742 4.344841 19 C 10.824866 8.918116 8.954651 8.915428 9.236507 20 C 7.604732 5.292657 5.291704 4.925257 5.461589 21 C 8.635642 6.386921 6.566384 6.147952 6.742716 22 C 9.596798 7.465778 7.634573 7.344874 7.855234 23 C 9.653686 7.627997 7.656016 7.542655 7.914028 24 C 8.744916 6.740540 6.597704 6.588670 6.859725 25 C 7.683112 5.526190 5.331796 5.225052 5.556327 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883234 3.605629 2.533142 3.606132 3.647278 28 C 4.445683 4.741535 3.805402 4.755037 4.661643 29 C 4.505432 5.089122 4.347359 5.119209 5.140531 30 C 3.956284 4.385210 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666403 2.635005 1.925440 2.499081 3.044800 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970107 5.605941 5.843112 4.944191 5.711596 37 H 8.835374 6.575812 6.874483 6.320230 7.015886 38 H 10.448272 8.352275 8.609773 8.280079 8.829040 39 H 9.027956 7.177387 6.926031 7.062038 7.208180 40 H 7.096728 4.991549 4.581051 4.591884 4.798152 41 H 4.367041 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136786 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168474 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735016 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723098 3.010713 2.499012 3.714601 1.404093 22 C 5.977690 4.391884 3.769425 2.450901 2.425881 23 C 6.326916 5.207661 4.269871 1.424115 2.806148 24 C 5.537402 4.951560 3.761029 2.451353 2.425935 25 C 4.153571 3.775847 2.485083 3.716283 1.403406 26 C 3.852337 6.212164 5.755862 10.343490 6.781645 27 C 4.873576 7.236565 6.587199 10.638898 7.431944 28 C 6.124172 8.520644 7.937114 11.989096 8.813136 29 C 6.565298 8.951098 8.559978 13.004779 9.582454 30 C 5.851571 8.152258 7.944985 12.773383 9.095205 31 C 4.507566 6.787435 6.584072 11.507731 7.753433 32 H 7.057045 8.507903 7.740648 10.170747 8.059787 33 H 5.518749 7.246701 7.083316 11.545651 8.085259 34 H 2.499448 4.261478 3.254187 7.163655 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937629 37 H 4.833329 2.705002 2.725785 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672603 3.409497 39 H 6.178501 5.896210 4.631602 2.673854 3.409481 40 H 3.770203 4.055315 2.686399 4.591471 2.151778 41 H 4.905262 7.166946 6.337467 9.912354 7.000301 42 H 7.629593 10.017275 9.638269 14.034360 10.657041 43 H 6.491892 8.693152 8.630864 13.643549 9.852467 44 H 3.087393 4.704213 4.657572 9.628756 5.810784 45 H 2.635486 3.934286 3.485104 7.940282 4.364392 46 H 2.767035 4.827866 4.182985 8.539176 5.062356 47 H 2.709160 4.544884 4.408955 9.405558 5.572300 48 H 3.437284 5.731460 5.399260 10.211813 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426961 1.403012 0.000000 25 C 2.414357 2.788826 2.413604 1.384946 0.000000 26 C 8.076064 9.126251 9.080037 7.953351 6.729251 27 C 8.786543 9.710289 9.469291 8.228961 7.124394 28 C 10.167528 11.096464 10.839082 9.581546 8.497249 29 C 10.895242 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492285 10.391081 9.145836 31 C 8.975846 10.115791 10.201886 9.148842 7.875295 32 H 9.038097 9.613050 9.299432 8.348148 7.687474 33 H 9.095381 10.151503 10.316430 9.440598 8.298581 34 H 5.222337 6.105610 5.921185 4.764073 3.572307 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898209 4.226575 5.274751 5.301696 4.310589 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409354 2.157543 1.084834 2.147722 40 H 3.396351 3.873356 3.397385 2.142795 1.084555 41 H 8.376250 9.187212 8.812776 7.516661 6.511048 42 H 11.975128 12.993440 12.840455 11.623784 10.480672 43 H 11.045304 12.216956 12.334993 11.284167 10.008606 44 H 6.800201 7.975526 8.298648 7.513067 6.253813 45 H 5.387976 6.442663 6.650925 5.853931 4.671865 46 H 6.405685 7.389109 7.279685 6.133611 4.911914 47 H 6.747353 7.898611 8.070645 7.123008 5.823589 48 H 7.807941 8.906281 8.912274 7.802879 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446142 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137271 5.033450 5.599908 6.218226 6.294827 33 H 3.331188 4.159324 4.558570 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001686 4.064697 36 H 7.256384 8.307045 9.583872 9.977577 9.129076 37 H 8.385499 9.232229 10.594551 11.206642 10.528679 38 H 10.114413 10.744325 12.131002 12.924275 12.415009 39 H 8.172410 8.265989 9.571938 10.681427 10.616891 40 H 5.888072 6.165052 7.521652 8.513251 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911606 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164463 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367960 3.681516 4.792440 5.532290 5.331659 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673780 3.133152 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317580 5.221536 0.000000 35 H 2.806973 7.024716 4.436371 3.509413 0.000000 36 H 7.768308 9.359236 8.087268 5.301960 5.188678 37 H 9.148131 9.514217 9.191474 5.773450 6.829423 38 H 11.056752 10.465510 10.980446 7.143300 8.951946 39 H 9.446263 8.324582 9.793612 5.017470 8.071791 40 H 7.105984 7.098514 7.729707 2.723038 5.608295 41 H 3.368773 4.893386 4.849414 3.167185 4.476708 42 H 3.388084 6.892949 5.063733 6.928185 6.006460 43 H 2.136553 7.015328 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411618 3.244075 46 H 4.338788 7.413632 6.377344 2.599427 3.061066 47 H 4.487573 8.574617 6.704550 3.878336 2.513375 48 H 3.170200 7.589855 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958389 4.304135 0.000000 40 H 4.795801 4.300090 4.958077 2.473446 0.000000 41 H 8.243226 8.933408 10.244649 7.448321 5.499927 42 H 11.038926 12.289240 14.000288 11.671775 9.542825 43 H 9.615555 11.148970 13.137813 11.564775 9.231447 44 H 5.563127 6.821614 8.796151 8.043352 5.808980 45 H 4.830383 5.587909 7.306130 6.369218 4.284228 46 H 5.851982 6.835932 8.407983 6.369378 4.053433 47 H 5.453083 6.920830 8.816593 7.552853 5.192764 48 H 6.739348 8.086655 9.892514 8.071554 5.697262 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469728 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493977 6.183937 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793386 4.918254 48 H 3.442178 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849974618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3492 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2380 575. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 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 0.000000698 -0.000000376 0.000001498 2 9 -0.000001411 0.000000140 0.000001342 3 9 -0.000002758 0.000000785 -0.000000887 4 8 -0.000000475 0.000000194 -0.000000431 5 7 -0.000000457 0.000000088 -0.000000018 6 7 -0.000000246 0.000000137 -0.000000663 7 7 -0.000000969 0.000000323 -0.000000420 8 7 0.000000568 -0.000000172 0.000000242 9 7 0.000003616 -0.000000521 -0.000001988 10 6 -0.000000669 0.000000302 -0.000000939 11 6 -0.000000846 0.000000174 0.000000132 12 6 -0.000000248 -0.000000042 0.000000251 13 6 -0.000000573 0.000000136 0.000000147 14 6 -0.000000544 -0.000000049 0.000000781 15 6 -0.000000810 0.000000110 0.000000635 16 6 0.000000209 -0.000000159 0.000000753 17 6 0.000001320 -0.000000496 0.000001077 18 6 0.000001244 -0.000000318 0.000000391 19 6 0.000002817 -0.000000200 -0.000001998 20 6 0.000001778 -0.000000389 -0.000000072 21 6 0.000002497 -0.000000615 0.000000136 22 6 0.000003146 -0.000000675 -0.000000571 23 6 0.000002781 -0.000000482 -0.000001034 24 6 0.000001954 -0.000000287 -0.000000984 25 6 0.000001698 -0.000000322 -0.000000712 26 6 -0.000001332 0.000000229 0.000000184 27 6 -0.000001722 0.000000436 -0.000000350 28 6 -0.000002414 0.000000575 -0.000000338 29 6 -0.000002735 0.000000598 0.000000174 30 6 -0.000002349 0.000000401 0.000000726 31 6 -0.000001703 0.000000265 0.000000742 32 1 -0.000000558 0.000000345 -0.000001418 33 1 -0.000001176 0.000000181 0.000000542 34 1 -0.000000032 0.000000063 -0.000000408 35 1 -0.000000678 -0.000000042 0.000001219 36 1 0.000001818 -0.000000629 0.000001342 37 1 0.000002540 -0.000000651 0.000000529 38 1 0.000003403 -0.000000701 -0.000000425 39 1 0.000001821 -0.000000112 -0.000001752 40 1 0.000001039 -0.000000090 -0.000000886 41 1 -0.000001509 0.000000491 -0.000000810 42 1 -0.000003249 0.000000704 0.000000185 43 1 -0.000002626 0.000000416 0.000001189 44 1 -0.000000333 -0.000000045 0.000000855 45 1 0.000000277 -0.000000083 0.000000277 46 1 -0.000000694 0.000000148 0.000000136 47 1 -0.000000736 -0.000000000 0.000000999 48 1 -0.000001372 0.000000213 0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003616 RMS 0.000001157 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 0.000000046 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 9.55D-12 DEPred=-1.16D-12 R=-8.23D+00 Trust test=-8.23D+00 RLast= 8.68D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.34886341D-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= 1.66728369D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000333 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 -0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A23 1.86419 0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 -0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 -0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 -0.00000 0.00000 -0.00000 -0.00000 1.98707 A40 2.13953 -0.00000 0.00000 -0.00000 -0.00000 2.13953 A41 2.15658 0.00000 0.00000 0.00000 0.00000 2.15658 A42 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A43 2.10245 0.00000 0.00000 -0.00000 -0.00000 2.10245 A44 2.24841 -0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20323 0.00000 0.00000 -0.00000 -0.00000 2.20323 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 -0.00000 0.00000 -0.00000 -0.00000 2.09630 A58 2.09860 -0.00000 0.00000 0.00000 0.00000 2.09860 A59 2.08828 0.00000 0.00000 0.00000 0.00000 2.08829 A60 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 0.00000 0.00000 -0.00000 -0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A68 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A78 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A79 2.12053 0.00000 0.00000 0.00000 0.00000 2.12053 A80 2.08295 0.00000 0.00000 -0.00000 -0.00000 2.08295 A81 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A82 2.05418 0.00000 0.00000 -0.00000 -0.00000 2.05418 A83 2.15122 -0.00000 0.00000 0.00000 0.00000 2.15122 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12077 -0.00000 0.00000 -0.00000 -0.00000 -3.12078 D5 1.21597 -0.00000 0.00000 0.00000 0.00000 1.21597 D6 -0.88240 0.00000 0.00000 0.00000 0.00000 -0.88239 D7 -2.97685 0.00000 0.00000 0.00000 0.00000 -2.97685 D8 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D9 3.04117 -0.00000 0.00000 -0.00000 -0.00000 3.04117 D10 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D11 -3.13763 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0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.886200D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119137 6.732516 2 9 0 -1.803772 10.940496 2.996054 3 9 0 2.389826 9.349991 -0.061228 4 8 0 1.184743 8.320881 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051874 5.318092 7 7 0 2.220248 12.969416 4.100026 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539810 3.964053 12.103403 10 6 0 3.003850 12.093692 4.783390 11 6 0 1.024064 12.419381 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056654 9.131726 4.223250 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270195 7.079251 3.493594 16 6 0 -1.411892 7.883537 5.839436 17 6 0 -2.157584 7.392679 8.099640 18 6 0 -0.862688 7.023906 7.818928 19 6 0 2.790179 4.486669 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219873 10.101287 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875801 5.122807 10.486942 24 6 0 2.198797 5.276644 9.130310 25 6 0 1.304631 5.896007 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988596 28 6 0 1.342939 9.736414 0.693249 29 6 0 0.407535 10.602376 0.147272 30 6 0 -0.664470 10.996175 0.941097 31 6 0 -0.760944 10.509902 2.234352 32 1 0 4.070347 12.227337 4.902230 33 1 0 0.090702 12.798654 3.829359 34 1 0 1.032282 7.882794 5.316702 35 1 0 -2.099169 8.953714 4.149172 36 1 0 -2.714832 7.264417 9.016370 37 1 0 -1.179101 6.595644 10.492200 38 1 0 0.396906 5.487938 12.016531 39 1 0 3.148573 4.907457 8.758166 40 1 0 1.552449 6.009480 7.223282 41 1 0 1.997058 8.581104 2.381972 42 1 0 0.521069 10.960455 -0.869284 43 1 0 -1.421842 11.678355 0.572187 44 1 0 -0.907440 10.855144 5.170802 45 1 0 0.181783 9.945578 6.231837 46 1 0 -0.407542 6.442085 3.701685 47 1 0 -2.179267 6.492771 3.644794 48 1 0 -1.228694 7.381412 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390531 3.511871 5.527332 3.005356 0.000000 6 N 6.195254 4.786568 5.642125 3.102068 1.358620 7 N 7.521480 4.639828 5.517701 4.776116 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655766 13.353241 9.107036 10.522620 10 C 7.371357 5.257153 5.601360 4.200873 2.081944 11 C 6.333110 3.419194 5.444918 4.108494 1.349967 12 C 3.972753 2.954428 5.855869 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767843 3.929562 5.584691 2.916126 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316165 17 C 1.712778 6.225654 9.545144 5.027332 5.968515 18 C 2.547732 6.283743 8.836650 4.141417 5.495395 19 C 8.185856 11.530425 12.433129 8.066908 9.504883 20 C 3.980545 7.573194 9.575707 4.831142 6.284406 21 C 4.689027 8.672844 10.953685 6.185118 7.344653 22 C 6.064040 9.901531 11.777622 7.072150 8.287486 23 C 6.766773 10.173404 11.375289 6.857110 8.319873 24 C 6.303004 9.258989 10.055497 5.665710 7.401318 25 C 4.991267 7.934450 9.086666 4.519701 6.333490 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393412 3.626858 2.350610 2.642181 3.596461 28 C 7.550393 4.080994 1.347045 4.027777 4.537798 29 C 7.772225 3.622122 2.354022 4.941210 4.900574 30 C 6.839013 2.350310 3.611551 4.792171 4.388053 31 C 5.521167 1.361283 4.067239 3.678920 3.379328 32 H 8.287191 6.308307 5.978226 4.876679 3.123476 33 H 6.261984 2.781400 5.684709 4.652533 2.134586 34 H 4.176943 4.772645 5.737397 0.973540 3.421776 35 H 2.827727 2.316083 6.167299 3.358816 4.033116 36 H 2.444855 7.112508 10.621202 6.089029 6.869034 37 H 4.402769 8.686780 11.475997 6.703903 7.605724 38 H 6.756448 10.767653 12.835866 8.107758 9.165111 39 H 7.133432 9.701814 9.904217 5.828866 7.706017 40 H 4.942602 7.310854 8.057562 3.620669 5.761754 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803279 4.510667 2.595920 5.984756 5.857771 43 H 7.264571 2.562312 4.511242 5.760903 5.065350 44 H 3.722409 2.353767 6.364871 3.362122 2.057698 45 H 3.608894 3.924612 6.695733 2.604273 2.064520 46 H 4.261738 4.762674 5.517310 2.577102 5.221341 47 H 3.561549 4.510445 6.540253 3.914635 5.947737 48 H 4.657979 3.647273 4.821305 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880384 12.119894 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952665 0.000000 11 C 2.215242 1.322381 5.802419 11.828405 2.082995 12 C 2.447473 3.601515 3.330016 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873499 3.149658 10.342602 6.713839 16 C 4.969039 6.487229 1.306935 8.894886 6.191883 17 C 6.459076 8.140167 2.311142 7.761823 7.729000 18 C 5.744222 7.660536 1.378913 6.863047 7.061681 19 C 8.941315 11.189119 6.481599 1.169066 10.067378 20 C 6.237572 8.344116 2.458080 5.399325 7.546451 21 C 7.286041 9.360428 3.740119 4.834658 8.561283 22 C 8.038986 10.194136 4.881402 3.513952 9.270706 23 C 7.881969 10.123270 5.089519 2.593180 9.077237 24 C 6.922374 9.191461 4.239566 3.515749 8.125021 25 C 6.039190 8.263499 2.856004 4.837379 7.312744 26 C 3.643246 4.128040 4.446671 11.409489 4.248030 27 C 3.952119 4.385783 5.226629 11.642115 4.357478 28 C 4.918928 4.777876 6.574989 12.974514 5.004462 29 C 5.552610 4.951068 7.235638 14.029525 5.518919 30 C 5.332184 4.711062 6.699509 13.846436 5.424419 31 C 4.435198 4.291556 5.366327 12.599317 4.814526 32 H 2.100168 2.148739 6.885949 10.973615 1.081388 33 H 3.241929 2.153459 6.144768 12.585958 3.145405 34 H 3.443892 5.363328 2.010191 8.228216 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025154 36 H 7.347318 9.004024 3.354551 7.716394 8.599031 37 H 7.700594 9.645746 4.088898 5.638206 8.961926 38 H 8.930877 11.043918 5.844187 3.493941 10.136591 39 H 7.083652 9.357095 4.875633 3.497669 8.213511 40 H 5.453524 7.657766 2.495829 5.652341 6.713961 41 H 3.856478 4.717924 4.988228 10.872141 4.372495 42 H 6.461342 5.622915 8.310417 15.045034 6.277033 43 H 6.113333 5.232333 7.451140 14.734225 6.123192 44 H 3.296974 3.924174 3.825354 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029411 3.830986 46 H 5.624529 7.047695 2.957848 9.607866 6.689420 47 H 6.661498 7.842824 3.453825 10.519045 7.715660 48 H 5.895607 6.772262 4.157422 11.301404 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500155 2.483934 17 C 7.100245 4.665223 4.790984 3.907863 4.701208 18 C 6.752525 4.300294 4.268138 3.664742 4.344841 19 C 10.824859 8.918110 8.954649 8.915428 9.236509 20 C 7.604730 5.292655 5.291704 4.925258 5.461590 21 C 8.635641 6.386920 6.566385 6.147952 6.742717 22 C 9.596795 7.465776 7.634573 7.344874 7.855235 23 C 9.653681 7.627993 7.656015 7.542655 7.914030 24 C 8.744910 6.740535 6.597703 6.588671 6.859728 25 C 7.683108 5.526186 5.331795 5.225053 5.556330 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883237 3.605630 2.533142 3.606132 3.647277 28 C 4.445687 4.741536 3.805401 4.755037 4.661642 29 C 4.505435 5.089123 4.347359 5.119208 5.140531 30 C 3.956285 4.385211 3.843009 4.429214 4.714280 31 C 3.284798 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550392 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970107 5.605942 5.843113 4.944191 5.711595 37 H 8.835375 6.575813 6.874484 6.320230 7.015886 38 H 10.448270 8.352273 8.609773 8.280079 8.829040 39 H 9.027949 7.177381 6.926029 7.062039 7.208184 40 H 7.096723 4.991544 4.581050 4.591885 4.798156 41 H 4.367045 3.856999 2.731054 3.843268 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107951 43 H 4.457036 5.054903 4.690578 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269871 1.424114 2.806147 24 C 5.537403 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873576 7.236566 6.587200 10.638898 7.431945 28 C 6.124172 8.520644 7.937115 11.989097 8.813137 29 C 6.565298 8.951098 8.559979 13.004779 9.582454 30 C 5.851571 8.152258 7.944984 12.773382 9.095205 31 C 4.507566 6.787435 6.584072 11.507729 7.753432 32 H 7.057046 8.507906 7.740650 10.170743 8.059787 33 H 5.518748 7.246700 7.083314 11.545644 8.085256 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326680 9.801133 5.695620 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705002 2.725785 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178502 5.896210 4.631602 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912355 7.000303 42 H 7.629592 10.017275 9.638269 14.034360 10.657042 43 H 6.491891 8.693151 8.630864 13.643547 9.852467 44 H 3.087392 4.704213 4.657570 9.628750 5.810781 45 H 2.635487 3.934287 3.485103 7.940276 4.364390 46 H 2.767035 4.827865 4.182985 8.539178 5.062357 47 H 2.709160 4.544882 4.408954 9.405561 5.572301 48 H 3.437284 5.731459 5.399260 10.211815 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786544 9.710290 9.469292 8.228962 7.124395 28 C 10.167529 11.096465 10.839083 9.581547 8.497250 29 C 10.895243 11.921837 11.793654 10.595614 9.433061 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975846 10.115790 10.201885 9.148841 7.875294 32 H 9.038099 9.613051 9.299429 8.348143 7.687471 33 H 9.095379 10.151500 10.316425 9.440593 8.298576 34 H 5.222339 6.105611 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142795 1.084555 41 H 8.376252 9.187214 8.812778 7.516663 6.511049 42 H 11.975129 12.993441 12.840455 11.623784 10.480672 43 H 11.045303 12.216955 12.334992 11.284166 10.008605 44 H 6.800199 7.975522 8.298643 7.513061 6.253808 45 H 5.387975 6.442661 6.650919 5.853925 4.671860 46 H 6.405685 7.389110 7.279688 6.133614 4.911917 47 H 6.747354 7.898612 8.070648 7.123012 5.823593 48 H 7.807942 8.906282 8.912276 7.802882 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446142 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137271 5.033451 5.599909 6.218225 6.294825 33 H 3.331190 4.159327 4.558574 4.299045 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001685 4.064696 36 H 7.256384 8.307046 9.583872 9.977577 9.129076 37 H 8.385500 9.232231 10.594553 11.206643 10.528679 38 H 10.114414 10.744326 12.131003 12.924276 12.415008 39 H 8.172409 8.265989 9.571939 10.681427 10.616890 40 H 5.888071 6.165053 7.521652 8.513251 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164463 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662861 6.124075 5.460021 46 H 3.367960 3.681515 4.792439 5.532290 5.331660 47 H 4.013161 4.697799 5.624834 5.984401 5.466739 48 H 2.673780 3.133150 3.901837 4.280964 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317582 5.221537 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768308 9.359240 8.087267 5.301962 5.188678 37 H 9.148132 9.514223 9.191473 5.773452 6.829423 38 H 11.056752 10.465512 10.980443 7.143301 8.951946 39 H 9.446261 8.324575 9.793605 5.017469 8.071791 40 H 7.105984 7.098510 7.729703 2.723036 5.608295 41 H 3.368773 4.893388 4.849418 3.167186 4.476707 42 H 3.388084 6.892948 5.063737 6.928185 6.006459 43 H 2.136554 7.015325 3.761918 6.552818 4.547225 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730984 2.411617 3.244076 46 H 4.338789 7.413632 6.377344 2.599425 3.061066 47 H 4.487574 8.574617 6.704550 3.878335 2.513375 48 H 3.170201 7.589855 5.745141 3.689988 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448322 5.499928 42 H 11.038926 12.289241 14.000288 11.671775 9.542825 43 H 9.615555 11.148970 13.137812 11.564774 9.231447 44 H 5.563126 6.821614 8.796148 8.043345 5.808975 45 H 4.830385 5.587911 7.306128 6.369210 4.284221 46 H 5.851981 6.835932 8.407984 6.369382 4.053437 47 H 5.453081 6.920829 8.816594 7.552858 5.192768 48 H 6.739347 8.086655 9.892514 8.071558 5.697265 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469729 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493977 6.183938 4.677958 4.361586 47 H 4.837100 6.901370 6.074939 4.793385 4.918254 48 H 3.442176 5.181586 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850129504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1104 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2380 575. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000579 -0.000000403 0.000001563 2 9 -0.000001420 0.000000101 0.000001306 3 9 -0.000002780 0.000000770 -0.000000880 4 8 -0.000000479 0.000000173 -0.000000448 5 7 -0.000000460 0.000000093 -0.000000071 6 7 -0.000000220 0.000000207 -0.000000756 7 7 -0.000001012 0.000000234 -0.000000408 8 7 0.000000684 -0.000000200 0.000000265 9 7 0.000003487 -0.000000417 -0.000002145 10 6 -0.000000594 0.000000273 -0.000000879 11 6 -0.000000919 0.000000279 0.000000013 12 6 -0.000000269 0.000000009 0.000000407 13 6 -0.000000676 0.000000093 0.000000229 14 6 -0.000000426 0.000000023 0.000000688 15 6 -0.000000858 0.000000079 0.000000594 16 6 0.000000277 -0.000000205 0.000000829 17 6 0.000001393 -0.000000465 0.000001094 18 6 0.000001189 -0.000000320 0.000000353 19 6 0.000003376 -0.000000607 -0.000001411 20 6 0.000001734 -0.000000358 -0.000000199 21 6 0.000002346 -0.000000523 0.000000065 22 6 0.000002896 -0.000000597 -0.000000414 23 6 0.000002638 -0.000000401 -0.000001171 24 6 0.000002059 -0.000000266 -0.000001280 25 6 0.000001560 -0.000000202 -0.000000822 26 6 -0.000001319 0.000000269 0.000000209 27 6 -0.000001780 0.000000494 -0.000000398 28 6 -0.000002375 0.000000599 -0.000000342 29 6 -0.000002643 0.000000532 0.000000190 30 6 -0.000002413 0.000000466 0.000000714 31 6 -0.000001688 0.000000221 0.000000804 32 1 -0.000000569 0.000000350 -0.000001388 33 1 -0.000001095 0.000000146 0.000000616 34 1 -0.000000014 0.000000080 -0.000000406 35 1 -0.000000681 -0.000000035 0.000001231 36 1 0.000001818 -0.000000622 0.000001333 37 1 0.000002582 -0.000000663 0.000000515 38 1 0.000003400 -0.000000709 -0.000000355 39 1 0.000001882 -0.000000150 -0.000001771 40 1 0.000001043 -0.000000096 -0.000000869 41 1 -0.000001505 0.000000462 -0.000000793 42 1 -0.000003260 0.000000714 0.000000169 43 1 -0.000002623 0.000000408 0.000001191 44 1 -0.000000338 -0.000000062 0.000000859 45 1 0.000000252 -0.000000110 0.000000199 46 1 -0.000000688 0.000000127 0.000000128 47 1 -0.000000720 0.000000003 0.000000993 48 1 -0.000001371 0.000000206 0.000000649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003487 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000026 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 Trust test= 0.00D+00 RLast= 8.48D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-5.10754164D-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= 1.66728371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000294 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 -0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 -0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.860907D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119139 6.732517 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389830 9.349993 -0.061224 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092980 11.284485 4.951489 6 7 0 2.380359 11.051877 5.318093 7 7 0 2.220247 12.969415 4.100024 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539810 3.964046 12.103399 10 6 0 3.003848 12.093693 4.783391 11 6 0 1.024063 12.419382 4.223704 12 6 0 0.045829 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223250 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270194 7.079251 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392682 8.099641 18 6 0 -0.862688 7.023908 7.818929 19 6 0 2.790179 4.486664 11.374264 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645795 5.601360 10.966849 23 6 0 1.875801 5.122804 10.486940 24 6 0 2.198796 5.276640 9.130308 25 6 0 1.304630 5.896005 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988598 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509900 2.234351 32 1 0 4.070345 12.227339 4.902233 33 1 0 0.090702 12.798654 3.829354 34 1 0 1.032282 7.882797 5.316704 35 1 0 -2.099169 8.953714 4.149172 36 1 0 -2.714831 7.264421 9.016372 37 1 0 -1.179098 6.595649 10.492202 38 1 0 0.396908 5.487939 12.016531 39 1 0 3.148570 4.907451 8.758163 40 1 0 1.552447 6.009477 7.223281 41 1 0 1.997060 8.581106 2.381976 42 1 0 0.521071 10.960454 -0.869284 43 1 0 -1.421842 11.678351 0.572184 44 1 0 -0.907443 10.855146 5.170800 45 1 0 0.181780 9.945581 6.231837 46 1 0 -0.407541 6.442085 3.701687 47 1 0 -2.179266 6.492770 3.644795 48 1 0 -1.228693 7.381411 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390530 3.511874 5.527329 3.005355 0.000000 6 N 6.195251 4.786571 5.642123 3.102067 1.358620 7 N 7.521480 4.639832 5.517695 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353237 9.107036 10.522624 10 C 7.371355 5.257157 5.601357 4.200872 2.081944 11 C 6.333110 3.419198 5.444913 4.108492 1.349967 12 C 3.972752 2.954429 5.855868 2.424920 1.445254 13 C 4.000768 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929560 5.584692 2.916127 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316165 17 C 1.712778 6.225654 9.545144 5.027331 5.968514 18 C 2.547732 6.283743 8.836649 4.141416 5.495395 19 C 8.185857 11.530427 12.433127 8.066908 9.504888 20 C 3.980545 7.573195 9.575705 4.831142 6.284407 21 C 4.689027 8.672845 10.953683 6.185116 7.344653 22 C 6.064040 9.901533 11.777619 7.072149 8.287488 23 C 6.766773 10.173406 11.375286 6.857110 8.319877 24 C 6.303004 9.258991 10.055495 5.665711 7.401322 25 C 4.991266 7.934452 9.086664 4.519701 6.333493 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537796 29 C 7.772226 3.622122 2.354022 4.941210 4.900572 30 C 6.839014 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287189 6.308311 5.978224 4.876678 3.123476 33 H 6.261985 2.781403 5.684703 4.652531 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316082 6.167300 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089028 6.869033 37 H 4.402769 8.686780 11.475995 6.703902 7.605723 38 H 6.756448 10.767655 12.835863 8.107757 9.165112 39 H 7.133432 9.701816 9.904214 5.828867 7.706022 40 H 4.942601 7.310855 8.057560 3.620670 5.761758 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803280 4.510667 2.595920 5.984756 5.857770 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722409 2.353769 6.364870 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762673 5.517310 2.577103 5.221341 47 H 3.561550 4.510442 6.540255 3.914635 5.947737 48 H 4.657980 3.647269 4.821307 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880387 12.119898 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952668 0.000000 11 C 2.215242 1.322381 5.802420 11.828410 2.082996 12 C 2.447473 3.601515 3.330018 10.004802 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342600 6.713839 16 C 4.969038 6.487229 1.306935 8.894886 6.191882 17 C 6.459074 8.140166 2.311142 7.761824 7.728997 18 C 5.744220 7.660536 1.378913 6.863048 7.061679 19 C 8.941318 11.189122 6.481599 1.169066 10.067381 20 C 6.237572 8.344117 2.458080 5.399326 7.546450 21 C 7.286039 9.360428 3.740119 4.834659 8.561281 22 C 8.038986 10.194137 4.881402 3.513952 9.270705 23 C 7.881971 10.123273 5.089519 2.593180 9.077239 24 C 6.922378 9.191465 4.239566 3.515749 8.125025 25 C 6.039193 8.263502 2.856004 4.837379 7.312746 26 C 3.643246 4.128039 4.446671 11.409489 4.248030 27 C 3.952118 4.385779 5.226629 11.642113 4.357476 28 C 4.918927 4.777872 6.574989 12.974512 5.004460 29 C 5.552609 4.951065 7.235638 14.029524 5.518918 30 C 5.332185 4.711063 6.699509 13.846437 5.424421 31 C 4.435200 4.291558 5.366327 12.599318 4.814528 32 H 2.100168 2.148739 6.885948 10.973617 1.081388 33 H 3.241929 2.153459 6.144770 12.585963 3.145405 34 H 3.443890 5.363325 2.010191 8.228216 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347315 9.004023 3.354551 7.716394 8.599028 37 H 7.700591 9.645744 4.088898 5.638207 8.961922 38 H 8.930876 11.043919 5.844187 3.493942 10.136589 39 H 7.083657 9.357100 4.875632 3.497669 8.213516 40 H 5.453528 7.657769 2.495828 5.652341 6.713964 41 H 3.856476 4.717919 4.988227 10.872139 4.372492 42 H 6.461342 5.622912 8.310417 15.045032 6.277032 43 H 6.113334 5.232334 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825356 10.739006 4.120956 45 H 2.625370 4.224163 2.732719 9.029417 3.830986 46 H 5.624530 7.047694 2.957847 9.607863 6.689419 47 H 6.661498 7.842824 3.453825 10.519042 7.715660 48 H 5.895607 6.772261 4.157421 11.301401 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100245 4.665222 4.790984 3.907863 4.701209 18 C 6.752526 4.300294 4.268137 3.664742 4.344841 19 C 10.824864 8.918115 8.954650 8.915427 9.236508 20 C 7.604731 5.292657 5.291704 4.925257 5.461589 21 C 8.635642 6.386921 6.566385 6.147952 6.742717 22 C 9.596798 7.465778 7.634573 7.344874 7.855235 23 C 9.653685 7.627996 7.656016 7.542655 7.914029 24 C 8.744914 6.740539 6.597704 6.588671 6.859726 25 C 7.683111 5.526189 5.331796 5.225052 5.556328 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661643 29 C 4.505432 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888662 34 H 4.666403 2.635005 1.925440 2.499081 3.044800 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970108 5.605942 5.843113 4.944191 5.711596 37 H 8.835375 6.575812 6.874483 6.320230 7.015887 38 H 10.448272 8.352275 8.609773 8.280079 8.829040 39 H 9.027954 7.177386 6.926030 7.062038 7.208180 40 H 7.096726 4.991548 4.581051 4.591884 4.798153 41 H 4.367040 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136786 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424115 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343489 6.781645 27 C 4.873577 7.236565 6.587199 10.638897 7.431943 28 C 6.124172 8.520644 7.937114 11.989095 8.813136 29 C 6.565298 8.951098 8.559978 13.004778 9.582454 30 C 5.851571 8.152258 7.944985 12.773383 9.095205 31 C 4.507566 6.787435 6.584072 11.507730 7.753433 32 H 7.057045 8.507903 7.740647 10.170745 8.059786 33 H 5.518749 7.246701 7.083316 11.545649 8.085259 34 H 2.499448 4.261478 3.254187 7.163655 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705003 2.725785 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672602 3.409497 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912353 7.000301 42 H 7.629593 10.017275 9.638269 14.034360 10.657041 43 H 6.491892 8.693152 8.630864 13.643548 9.852467 44 H 3.087394 4.704213 4.657572 9.628756 5.810784 45 H 2.635486 3.934286 3.485103 7.940281 4.364392 46 H 2.767035 4.827866 4.182985 8.539176 5.062356 47 H 2.709160 4.544884 4.408955 9.405558 5.572300 48 H 3.437284 5.731460 5.399260 10.211813 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426961 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469291 8.228961 7.124394 28 C 10.167528 11.096464 10.839082 9.581545 8.497249 29 C 10.895242 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975846 10.115791 10.201886 9.148842 7.875294 32 H 9.038096 9.613049 9.299430 8.348146 7.687472 33 H 9.095381 10.151503 10.316430 9.440597 8.298580 34 H 5.222337 6.105610 5.921185 4.764073 3.572306 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873355 3.397385 2.142795 1.084555 41 H 8.376250 9.187212 8.812776 7.516661 6.511047 42 H 11.975128 12.993440 12.840454 11.623783 10.480672 43 H 11.045304 12.216956 12.334993 11.284167 10.008606 44 H 6.800202 7.975526 8.298647 7.513066 6.253812 45 H 5.387976 6.442663 6.650924 5.853930 4.671864 46 H 6.405685 7.389109 7.279686 6.133612 4.911914 47 H 6.747354 7.898611 8.070646 7.123009 5.823590 48 H 7.807942 8.906281 8.912275 7.802879 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446142 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137271 5.033450 5.599908 6.218225 6.294828 33 H 3.331188 4.159323 4.558569 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385499 9.232230 10.594551 11.206643 10.528679 38 H 10.114413 10.744325 12.131001 12.924275 12.415009 39 H 8.172409 8.265988 9.571937 10.681426 10.616890 40 H 5.888071 6.165052 7.521651 8.513250 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367960 3.681516 4.792440 5.532290 5.331659 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673780 3.133152 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317580 5.221536 0.000000 35 H 2.806973 7.024716 4.436371 3.509413 0.000000 36 H 7.768308 9.359236 8.087268 5.301961 5.188678 37 H 9.148132 9.514217 9.191475 5.773450 6.829423 38 H 11.056752 10.465509 10.980446 7.143300 8.951946 39 H 9.446262 8.324580 9.793610 5.017469 8.071791 40 H 7.105984 7.098512 7.729706 2.723037 5.608295 41 H 3.368773 4.893385 4.849414 3.167185 4.476708 42 H 3.388084 6.892949 5.063733 6.928185 6.006460 43 H 2.136554 7.015329 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338788 7.413632 6.377344 2.599427 3.061066 47 H 4.487573 8.574617 6.704550 3.878336 2.513375 48 H 3.170200 7.589855 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933408 10.244649 7.448321 5.499927 42 H 11.038927 12.289241 14.000288 11.671774 9.542824 43 H 9.615555 11.148970 13.137813 11.564774 9.231447 44 H 5.563127 6.821615 8.796152 8.043351 5.808979 45 H 4.830383 5.587910 7.306130 6.369216 4.284226 46 H 5.851982 6.835933 8.407983 6.369378 4.053434 47 H 5.453082 6.920831 8.816594 7.552854 5.192765 48 H 6.739348 8.086655 9.892514 8.071555 5.697262 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132355 1.771868 0.000000 46 H 3.478384 6.493977 6.183937 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793385 4.918254 48 H 3.442179 5.181587 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850313335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3142. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3142. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1275 225. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000668 -0.000000370 0.000001507 2 9 -0.000001417 0.000000143 0.000001333 3 9 -0.000002738 0.000000775 -0.000000901 4 8 -0.000000471 0.000000185 -0.000000424 5 7 -0.000000458 0.000000097 -0.000000033 6 7 -0.000000253 0.000000169 -0.000000680 7 7 -0.000000964 0.000000328 -0.000000428 8 7 0.000000564 -0.000000177 0.000000273 9 7 0.000003568 -0.000000486 -0.000002037 10 6 -0.000000662 0.000000282 -0.000000925 11 6 -0.000000862 0.000000174 0.000000131 12 6 -0.000000274 -0.000000031 0.000000280 13 6 -0.000000614 0.000000135 0.000000150 14 6 -0.000000528 -0.000000025 0.000000754 15 6 -0.000000819 0.000000104 0.000000639 16 6 0.000000233 -0.000000171 0.000000742 17 6 0.000001353 -0.000000507 0.000001082 18 6 0.000001264 -0.000000333 0.000000399 19 6 0.000003063 -0.000000373 -0.000001760 20 6 0.000001751 -0.000000375 -0.000000094 21 6 0.000002458 -0.000000587 0.000000101 22 6 0.000003008 -0.000000620 -0.000000527 23 6 0.000002710 -0.000000435 -0.000001097 24 6 0.000001985 -0.000000266 -0.000001141 25 6 0.000001650 -0.000000290 -0.000000737 26 6 -0.000001360 0.000000238 0.000000198 27 6 -0.000001741 0.000000457 -0.000000358 28 6 -0.000002412 0.000000578 -0.000000334 29 6 -0.000002723 0.000000585 0.000000176 30 6 -0.000002380 0.000000424 0.000000731 31 6 -0.000001665 0.000000245 0.000000738 32 1 -0.000000553 0.000000347 -0.000001416 33 1 -0.000001159 0.000000168 0.000000560 34 1 -0.000000024 0.000000059 -0.000000407 35 1 -0.000000669 -0.000000048 0.000001221 36 1 0.000001820 -0.000000626 0.000001341 37 1 0.000002565 -0.000000660 0.000000518 38 1 0.000003394 -0.000000704 -0.000000384 39 1 0.000001860 -0.000000130 -0.000001764 40 1 0.000001039 -0.000000093 -0.000000868 41 1 -0.000001499 0.000000480 -0.000000811 42 1 -0.000003257 0.000000710 0.000000183 43 1 -0.000002619 0.000000406 0.000001198 44 1 -0.000000309 -0.000000057 0.000000856 45 1 0.000000275 -0.000000083 0.000000261 46 1 -0.000000694 0.000000142 0.000000135 47 1 -0.000000729 0.000000003 0.000000998 48 1 -0.000001374 0.000000214 0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003568 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000021 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 Trust test= 0.00D+00 RLast= 7.73D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-3.77638195D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000256 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 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0.01381 D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 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 0.000003 0.000004 YES Predicted change in Energy=-3.705868D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732516 2 9 0 -1.803772 10.940495 2.996054 3 9 0 2.389827 9.349992 -0.061227 4 8 0 1.184743 8.320881 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051875 5.318092 7 7 0 2.220248 12.969415 4.100026 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539810 3.964052 12.103402 10 6 0 3.003849 12.093692 4.783390 11 6 0 1.024064 12.419381 4.223707 12 6 0 0.045830 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257234 8.303653 4.407637 15 6 0 -1.270195 7.079251 3.493594 16 6 0 -1.411892 7.883538 5.839436 17 6 0 -2.157584 7.392680 8.099640 18 6 0 -0.862688 7.023906 7.818928 19 6 0 2.790179 4.486668 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219873 10.101287 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875802 5.122806 10.486941 24 6 0 2.198797 5.276643 9.130310 25 6 0 1.304631 5.896007 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243579 9.251476 1.988597 28 6 0 1.342939 9.736414 0.693250 29 6 0 0.407535 10.602376 0.147272 30 6 0 -0.664470 10.996175 0.941097 31 6 0 -0.760945 10.509901 2.234352 32 1 0 4.070347 12.227337 4.902231 33 1 0 0.090702 12.798654 3.829358 34 1 0 1.032282 7.882794 5.316702 35 1 0 -2.099169 8.953714 4.149172 36 1 0 -2.714832 7.264418 9.016370 37 1 0 -1.179101 6.595645 10.492200 38 1 0 0.396906 5.487938 12.016531 39 1 0 3.148573 4.907457 8.758165 40 1 0 1.552448 6.009480 7.223282 41 1 0 1.997058 8.581104 2.381973 42 1 0 0.521069 10.960455 -0.869284 43 1 0 -1.421842 11.678354 0.572187 44 1 0 -0.907441 10.855144 5.170801 45 1 0 0.181782 9.945578 6.231837 46 1 0 -0.407542 6.442085 3.701685 47 1 0 -2.179267 6.492771 3.644794 48 1 0 -1.228694 7.381411 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390530 3.511872 5.527332 3.005355 0.000000 6 N 6.195253 4.786568 5.642124 3.102068 1.358620 7 N 7.521480 4.639829 5.517700 4.776116 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655767 13.353240 9.107036 10.522620 10 C 7.371357 5.257153 5.601360 4.200873 2.081944 11 C 6.333110 3.419195 5.444917 4.108494 1.349967 12 C 3.972753 2.954428 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767844 3.929562 5.584691 2.916127 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316164 17 C 1.712778 6.225654 9.545144 5.027332 5.968514 18 C 2.547732 6.283743 8.836650 4.141416 5.495395 19 C 8.185857 11.530425 12.433129 8.066908 9.504884 20 C 3.980545 7.573194 9.575706 4.831142 6.284406 21 C 4.689027 8.672845 10.953685 6.185118 7.344653 22 C 6.064040 9.901532 11.777621 7.072150 8.287486 23 C 6.766773 10.173405 11.375288 6.857110 8.319874 24 C 6.303004 9.258989 10.055497 5.665710 7.401318 25 C 4.991267 7.934450 9.086666 4.519701 6.333490 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550393 4.080994 1.347045 4.027777 4.537798 29 C 7.772225 3.622122 2.354022 4.941210 4.900573 30 C 6.839013 2.350311 3.611551 4.792171 4.388053 31 C 5.521167 1.361283 4.067239 3.678920 3.379328 32 H 8.287191 6.308308 5.978225 4.876679 3.123476 33 H 6.261984 2.781400 5.684708 4.652533 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421776 35 H 2.827727 2.316082 6.167299 3.358816 4.033116 36 H 2.444855 7.112508 10.621202 6.089029 6.869034 37 H 4.402769 8.686780 11.475997 6.703903 7.605724 38 H 6.756448 10.767654 12.835865 8.107758 9.165111 39 H 7.133432 9.701814 9.904216 5.828866 7.706017 40 H 4.942602 7.310854 8.057561 3.620669 5.761754 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803279 4.510668 2.595920 5.984756 5.857771 43 H 7.264571 2.562312 4.511242 5.760903 5.065350 44 H 3.722409 2.353768 6.364871 3.362122 2.057698 45 H 3.608893 3.924612 6.695733 2.604273 2.064520 46 H 4.261738 4.762674 5.517310 2.577103 5.221341 47 H 3.561549 4.510445 6.540254 3.914635 5.947737 48 H 4.657979 3.647272 4.821306 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880384 12.119895 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952666 0.000000 11 C 2.215242 1.322381 5.802419 11.828406 2.082995 12 C 2.447473 3.601515 3.330017 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046594 4.215799 14 C 4.649059 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873499 3.149658 10.342602 6.713840 16 C 4.969039 6.487229 1.306935 8.894886 6.191883 17 C 6.459076 8.140166 2.311142 7.761823 7.728999 18 C 5.744221 7.660536 1.378913 6.863047 7.061681 19 C 8.941315 11.189119 6.481599 1.169066 10.067378 20 C 6.237572 8.344116 2.458080 5.399326 7.546451 21 C 7.286041 9.360428 3.740119 4.834658 8.561282 22 C 8.038986 10.194137 4.881402 3.513952 9.270705 23 C 7.881969 10.123271 5.089519 2.593180 9.077237 24 C 6.922374 9.191461 4.239566 3.515749 8.125022 25 C 6.039190 8.263499 2.856004 4.837379 7.312744 26 C 3.643246 4.128040 4.446671 11.409489 4.248030 27 C 3.952119 4.385782 5.226629 11.642115 4.357478 28 C 4.918928 4.777876 6.574989 12.974513 5.004461 29 C 5.552610 4.951068 7.235638 14.029525 5.518919 30 C 5.332184 4.711062 6.699509 13.846436 5.424420 31 C 4.435199 4.291557 5.366327 12.599317 4.814526 32 H 2.100168 2.148738 6.885949 10.973615 1.081388 33 H 3.241929 2.153459 6.144768 12.585958 3.145405 34 H 3.443892 5.363327 2.010191 8.228216 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347318 9.004024 3.354551 7.716394 8.599030 37 H 7.700594 9.645746 4.088898 5.638207 8.961926 38 H 8.930877 11.043918 5.844187 3.493941 10.136591 39 H 7.083652 9.357095 4.875633 3.497669 8.213511 40 H 5.453524 7.657766 2.495828 5.652341 6.713961 41 H 3.856478 4.717923 4.988228 10.872141 4.372494 42 H 6.461342 5.622915 8.310417 15.045034 6.277033 43 H 6.113333 5.232333 7.451140 14.734225 6.123192 44 H 3.296974 3.924174 3.825354 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029412 3.830986 46 H 5.624530 7.047694 2.957848 9.607866 6.689420 47 H 6.661498 7.842824 3.453825 10.519045 7.715660 48 H 5.895607 6.772262 4.157422 11.301403 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100244 4.665223 4.790984 3.907863 4.701208 18 C 6.752526 4.300294 4.268137 3.664742 4.344841 19 C 10.824860 8.918111 8.954650 8.915428 9.236509 20 C 7.604730 5.292656 5.291704 4.925258 5.461590 21 C 8.635641 6.386920 6.566385 6.147953 6.742717 22 C 9.596796 7.465776 7.634573 7.344875 7.855235 23 C 9.653682 7.627993 7.656015 7.542655 7.914030 24 C 8.744911 6.740536 6.597703 6.588671 6.859728 25 C 7.683108 5.526186 5.331795 5.225053 5.556330 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883236 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741536 3.805401 4.755037 4.661642 29 C 4.505434 5.089123 4.347359 5.119208 5.140531 30 C 3.956285 4.385211 3.843009 4.429215 4.714280 31 C 3.284798 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550392 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970107 5.605942 5.843113 4.944191 5.711595 37 H 8.835375 6.575813 6.874484 6.320230 7.015886 38 H 10.448270 8.352274 8.609773 8.280079 8.829040 39 H 9.027949 7.177381 6.926029 7.062038 7.208183 40 H 7.096723 4.991544 4.581050 4.591885 4.798155 41 H 4.367044 3.856999 2.731054 3.843268 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107951 43 H 4.457036 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269871 1.424114 2.806147 24 C 5.537403 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587200 10.638898 7.431944 28 C 6.124172 8.520644 7.937115 11.989096 8.813137 29 C 6.565298 8.951098 8.559979 13.004779 9.582454 30 C 5.851571 8.152258 7.944985 12.773382 9.095205 31 C 4.507566 6.787435 6.584072 11.507729 7.753432 32 H 7.057046 8.507906 7.740649 10.170743 8.059787 33 H 5.518748 7.246700 7.083314 11.545645 8.085257 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326680 9.801133 5.695620 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705002 2.725785 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912355 7.000303 42 H 7.629593 10.017275 9.638269 14.034360 10.657042 43 H 6.491891 8.693151 8.630864 13.643547 9.852467 44 H 3.087392 4.704213 4.657571 9.628751 5.810781 45 H 2.635486 3.934287 3.485103 7.940277 4.364390 46 H 2.767035 4.827865 4.182985 8.539178 5.062357 47 H 2.709160 4.544882 4.408954 9.405560 5.572301 48 H 3.437284 5.731460 5.399260 10.211814 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953351 6.729251 27 C 8.786544 9.710290 9.469292 8.228962 7.124395 28 C 10.167529 11.096465 10.839083 9.581546 8.497250 29 C 10.895243 11.921837 11.793654 10.595614 9.433061 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975846 10.115790 10.201885 9.148841 7.875294 32 H 9.038099 9.613051 9.299429 8.348143 7.687471 33 H 9.095379 10.151500 10.316426 9.440593 8.298577 34 H 5.222339 6.105611 5.921185 4.764073 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142795 1.084555 41 H 8.376252 9.187214 8.812777 7.516663 6.511049 42 H 11.975129 12.993441 12.840455 11.623784 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800200 7.975523 8.298643 7.513062 6.253809 45 H 5.387976 6.442661 6.650920 5.853925 4.671860 46 H 6.405686 7.389110 7.279688 6.133614 4.911917 47 H 6.747354 7.898612 8.070648 7.123011 5.823593 48 H 7.807942 8.906282 8.912276 7.802881 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137271 5.033451 5.599908 6.218225 6.294826 33 H 3.331190 4.159327 4.558573 4.299044 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256384 8.307046 9.583872 9.977577 9.129076 37 H 8.385500 9.232231 10.594553 11.206644 10.528679 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172409 8.265989 9.571938 10.681427 10.616890 40 H 5.888071 6.165052 7.521652 8.513251 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367960 3.681515 4.792439 5.532290 5.331660 47 H 4.013161 4.697799 5.624835 5.984402 5.466739 48 H 2.673780 3.133151 3.901837 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317582 5.221536 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768308 9.359239 8.087267 5.301962 5.188678 37 H 9.148132 9.514222 9.191474 5.773452 6.829423 38 H 11.056752 10.465512 10.980443 7.143301 8.951946 39 H 9.446261 8.324575 9.793605 5.017468 8.071791 40 H 7.105983 7.098510 7.729703 2.723036 5.608295 41 H 3.368773 4.893387 4.849417 3.167186 4.476707 42 H 3.388084 6.892948 5.063737 6.928185 6.006459 43 H 2.136554 7.015326 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244076 46 H 4.338789 7.413632 6.377344 2.599426 3.061066 47 H 4.487574 8.574617 6.704550 3.878335 2.513375 48 H 3.170201 7.589855 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448322 5.499928 42 H 11.038926 12.289242 14.000288 11.671775 9.542825 43 H 9.615555 11.148970 13.137813 11.564774 9.231447 44 H 5.563126 6.821614 8.796149 8.043346 5.808975 45 H 4.830385 5.587911 7.306128 6.369211 4.284221 46 H 5.851982 6.835932 8.407984 6.369382 4.053437 47 H 5.453081 6.920830 8.816594 7.552857 5.192768 48 H 6.739348 8.086655 9.892514 8.071558 5.697264 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469728 7.181296 6.132355 1.771868 0.000000 46 H 3.478383 6.493977 6.183937 4.677958 4.361586 47 H 4.837101 6.901370 6.074939 4.793385 4.918254 48 H 3.442177 5.181586 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850039512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3177 2677. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 620. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2591 2472. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000699 -0.000000420 0.000001495 2 9 -0.000001253 0.000000029 0.000001213 3 9 -0.000002673 0.000000726 -0.000000945 4 8 -0.000000437 0.000000149 -0.000000446 5 7 -0.000000486 0.000000171 -0.000000129 6 7 -0.000000288 0.000000168 -0.000000736 7 7 -0.000001060 0.000000263 -0.000000428 8 7 0.000000685 -0.000000172 0.000000184 9 7 0.000003701 -0.000000568 -0.000001934 10 6 -0.000000520 0.000000290 -0.000000882 11 6 -0.000000943 0.000000172 0.000000074 12 6 -0.000000249 0.000000067 0.000000397 13 6 -0.000000704 0.000000081 0.000000299 14 6 -0.000000477 0.000000004 0.000000775 15 6 -0.000000872 0.000000074 0.000000611 16 6 0.000000129 -0.000000129 0.000000750 17 6 0.000001344 -0.000000438 0.000001054 18 6 0.000001283 -0.000000423 0.000000566 19 6 0.000002838 -0.000000230 -0.000001939 20 6 0.000001808 -0.000000420 -0.000000055 21 6 0.000002433 -0.000000535 -0.000000058 22 6 0.000002901 -0.000000578 -0.000000506 23 6 0.000002869 -0.000000552 -0.000000979 24 6 0.000002012 -0.000000262 -0.000001208 25 6 0.000001491 -0.000000198 -0.000000716 26 6 -0.000001512 0.000000388 0.000000222 27 6 -0.000001672 0.000000396 -0.000000345 28 6 -0.000002412 0.000000660 -0.000000431 29 6 -0.000002839 0.000000641 0.000000239 30 6 -0.000002346 0.000000363 0.000000846 31 6 -0.000001847 0.000000380 0.000000696 32 1 -0.000000553 0.000000352 -0.000001389 33 1 -0.000001058 0.000000140 0.000000624 34 1 -0.000000016 0.000000076 -0.000000403 35 1 -0.000000643 -0.000000051 0.000001230 36 1 0.000001821 -0.000000628 0.000001344 37 1 0.000002619 -0.000000680 0.000000511 38 1 0.000003402 -0.000000705 -0.000000378 39 1 0.000001850 -0.000000134 -0.000001767 40 1 0.000001053 -0.000000102 -0.000000865 41 1 -0.000001462 0.000000428 -0.000000773 42 1 -0.000003240 0.000000697 0.000000179 43 1 -0.000002570 0.000000366 0.000001206 44 1 -0.000000309 -0.000000085 0.000000855 45 1 0.000000254 -0.000000113 0.000000194 46 1 -0.000000682 0.000000123 0.000000127 47 1 -0.000000703 0.000000013 0.000000988 48 1 -0.000001368 0.000000209 0.000000633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003701 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000036 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 Trust test= 0.00D+00 RLast= 6.75D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-8.80452243D-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= 1.66728371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000368 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63739 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 -0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 -0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 -0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 -0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 -0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 -0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A51 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A59 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08829 A60 2.09317 -0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A67 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A70 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 0.00000 0.00000 -0.00000 -0.00000 2.12065 A78 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 -0.00000 0.00000 -0.00000 -0.00000 2.12053 A80 2.08295 -0.00000 0.00000 0.00000 0.00000 2.08295 A81 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A82 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 A83 2.15122 0.00000 0.00000 -0.00000 -0.00000 2.15122 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D3 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D4 -3.12078 0.00000 0.00000 0.00000 0.00000 -3.12077 D5 1.21597 0.00000 0.00000 0.00000 0.00000 1.21597 D6 -0.88239 -0.00000 0.00000 -0.00000 -0.00000 -0.88239 D7 -2.97685 -0.00000 0.00000 -0.00000 -0.00000 -2.97685 D8 0.01038 0.00000 0.00000 0.00000 0.00000 0.01038 D9 3.04117 0.00000 0.00000 0.00000 0.00000 3.04117 D10 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -3.12288 D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.112488D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890275 8.119140 6.732518 2 9 0 -1.803775 10.940491 2.996051 3 9 0 2.389830 9.349993 -0.061224 4 8 0 1.184743 8.320884 4.460774 5 7 0 1.092979 11.284486 4.951489 6 7 0 2.380358 11.051878 5.318093 7 7 0 2.220246 12.969417 4.100024 8 7 0 -0.463666 7.306940 6.529714 9 7 0 3.539808 3.964044 12.103398 10 6 0 3.003847 12.093695 4.783390 11 6 0 1.024062 12.419382 4.223704 12 6 0 0.045828 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223251 14 6 0 -1.257234 8.303653 4.407637 15 6 0 -1.270192 7.079250 3.493596 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157582 7.392684 8.099642 18 6 0 -0.862687 7.023908 7.818930 19 6 0 2.790177 4.486662 11.374263 20 6 0 0.071713 6.376193 8.740876 21 6 0 -0.238643 6.219876 10.101288 22 6 0 0.645796 5.601360 10.966850 23 6 0 1.875801 5.122802 10.486940 24 6 0 2.198795 5.276637 9.130308 25 6 0 1.304629 5.896003 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988598 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996172 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070344 12.227341 4.902233 33 1 0 0.090701 12.798654 3.829354 34 1 0 1.032283 7.882798 5.316704 35 1 0 -2.099169 8.953713 4.149172 36 1 0 -2.714830 7.264423 9.016372 37 1 0 -1.179096 6.595651 10.492202 38 1 0 0.396909 5.487941 12.016532 39 1 0 3.148568 4.907447 8.758162 40 1 0 1.552445 6.009474 7.223280 41 1 0 1.997060 8.581107 2.381976 42 1 0 0.521071 10.960453 -0.869284 43 1 0 -1.421842 11.678350 0.572183 44 1 0 -0.907443 10.855146 5.170800 45 1 0 0.181780 9.945581 6.231837 46 1 0 -0.407540 6.442085 3.701688 47 1 0 -2.179264 6.492769 3.644796 48 1 0 -1.228691 7.381410 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806422 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791636 0.000000 5 N 5.390528 3.511874 5.527330 3.005355 0.000000 6 N 6.195250 4.786570 5.642124 3.102067 1.358620 7 N 7.521478 4.639832 5.517696 4.776114 2.198799 8 N 2.566949 5.242649 7.467060 2.832993 4.553550 9 N 9.351853 12.655769 13.353237 9.107035 10.522626 10 C 7.371354 5.257156 5.601358 4.200872 2.081944 11 C 6.333109 3.419197 5.444914 4.108493 1.349967 12 C 3.972750 2.954429 5.855868 2.424920 1.445254 13 C 4.000767 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767845 3.929560 5.584692 2.916127 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316165 17 C 1.712778 6.225654 9.545143 5.027331 5.968513 18 C 2.547732 6.283743 8.836649 4.141416 5.495395 19 C 8.185856 11.530427 12.433126 8.066908 9.504889 20 C 3.980545 7.573195 9.575705 4.831142 6.284408 21 C 4.689027 8.672845 10.953683 6.185116 7.344653 22 C 6.064040 9.901533 11.777619 7.072149 8.287488 23 C 6.766772 10.173407 11.375286 6.857110 8.319878 24 C 6.303004 9.258991 10.055495 5.665711 7.401324 25 C 4.991266 7.934452 9.086665 4.519702 6.333496 26 C 5.212536 2.375383 3.627741 2.352383 2.869704 27 C 6.393412 3.626858 2.350610 2.642181 3.596460 28 C 7.550393 4.080994 1.347045 4.027776 4.537796 29 C 7.772225 3.622122 2.354022 4.941210 4.900572 30 C 6.839013 2.350310 3.611551 4.792170 4.388053 31 C 5.521167 1.361282 4.067239 3.678920 3.379329 32 H 8.287187 6.308311 5.978224 4.876678 3.123476 33 H 6.261983 2.781403 5.684704 4.652532 2.134586 34 H 4.176942 4.772646 5.737396 0.973540 3.421776 35 H 2.827727 2.316082 6.167300 3.358816 4.033116 36 H 2.444855 7.112508 10.621202 6.089027 6.869032 37 H 4.402769 8.686780 11.475995 6.703901 7.605722 38 H 6.756448 10.767655 12.835863 8.107757 9.165112 39 H 7.133431 9.701817 9.904215 5.828868 7.706026 40 H 4.942601 7.310856 8.057561 3.620671 5.761761 41 H 6.559472 4.515544 2.591270 2.246993 3.837710 42 H 8.803279 4.510667 2.595920 5.984756 5.857770 43 H 7.264571 2.562311 4.511242 5.760903 5.065350 44 H 3.722407 2.353769 6.364870 3.362122 2.057698 45 H 3.608890 3.924613 6.695733 2.604274 2.064520 46 H 4.261739 4.762673 5.517311 2.577103 5.221341 47 H 3.561552 4.510443 6.540255 3.914635 5.947736 48 H 4.657981 3.647270 4.821307 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856034 6.720895 0.000000 9 N 9.880389 12.119901 7.633395 0.000000 10 C 1.326660 1.359378 6.163304 10.952671 0.000000 11 C 2.215242 1.322381 5.802421 11.828412 2.082996 12 C 2.447473 3.601515 3.330018 10.004803 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053286 5.715104 15 C 5.695356 6.873498 3.149657 10.342597 6.713839 16 C 4.969038 6.487229 1.306935 8.894885 6.191882 17 C 6.459073 8.140165 2.311142 7.761823 7.728996 18 C 5.744220 7.660536 1.378913 6.863047 7.061680 19 C 8.941320 11.189124 6.481598 1.169066 10.067383 20 C 6.237573 8.344118 2.458080 5.399325 7.546452 21 C 7.286040 9.360428 3.740119 4.834658 8.561281 22 C 8.038987 10.194138 4.881402 3.513952 9.270706 23 C 7.881973 10.123275 5.089519 2.593180 9.077242 24 C 6.922381 9.191468 4.239566 3.515748 8.125028 25 C 6.039196 8.263504 2.856004 4.837378 7.312749 26 C 3.643246 4.128039 4.446671 11.409489 4.248030 27 C 3.952118 4.385780 5.226629 11.642113 4.357476 28 C 4.918927 4.777873 6.574989 12.974511 5.004460 29 C 5.552609 4.951066 7.235638 14.029523 5.518918 30 C 5.332184 4.711062 6.699509 13.846436 5.424420 31 C 4.435200 4.291557 5.366328 12.599318 4.814527 32 H 2.100168 2.148739 6.885949 10.973620 1.081388 33 H 3.241929 2.153459 6.144770 12.585965 3.145405 34 H 3.443891 5.363326 2.010191 8.228215 4.680080 35 H 5.082798 5.897935 3.324712 10.952834 6.025155 36 H 7.347314 9.004022 3.354551 7.716394 8.599027 37 H 7.700590 9.645743 4.088898 5.638207 8.961921 38 H 8.930876 11.043919 5.844186 3.493941 10.136590 39 H 7.083661 9.357104 4.875632 3.497668 8.213520 40 H 5.453532 7.657773 2.495828 5.652340 6.713968 41 H 3.856477 4.717920 4.988227 10.872138 4.372492 42 H 6.461342 5.622913 8.310417 15.045032 6.277032 43 H 6.113334 5.232334 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825357 10.739007 4.120956 45 H 2.625370 4.224163 2.732720 9.029417 3.830986 46 H 5.624530 7.047694 2.957847 9.607861 6.689420 47 H 6.661498 7.842824 3.453824 10.519040 7.715660 48 H 5.895607 6.772261 4.157421 11.301399 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100244 4.665221 4.790983 3.907863 4.701209 18 C 6.752526 4.300294 4.268137 3.664742 4.344841 19 C 10.824865 8.918115 8.954650 8.915426 9.236505 20 C 7.604732 5.292658 5.291704 4.925257 5.461589 21 C 8.635642 6.386921 6.566384 6.147952 6.742716 22 C 9.596798 7.465778 7.634573 7.344874 7.855234 23 C 9.653687 7.627997 7.656016 7.542655 7.914027 24 C 8.744917 6.740541 6.597704 6.588670 6.859724 25 C 7.683113 5.526191 5.331797 5.225052 5.556326 26 C 3.246000 2.521869 1.519406 2.531644 3.014471 27 C 3.883234 3.605629 2.533142 3.606132 3.647279 28 C 4.445683 4.741535 3.805402 4.755037 4.661643 29 C 4.505432 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666403 2.635005 1.925440 2.499081 3.044800 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970106 5.605940 5.843112 4.944191 5.711596 37 H 8.835374 6.575811 6.874483 6.320230 7.015887 38 H 10.448271 8.352274 8.609772 8.280078 8.829039 39 H 9.027957 7.177388 6.926031 7.062037 7.208178 40 H 7.096730 4.991550 4.581052 4.591884 4.798151 41 H 4.367041 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136786 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168474 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735014 6.606696 5.693982 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714599 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425880 23 C 6.326916 5.207661 4.269871 1.424114 2.806147 24 C 5.537402 4.951560 3.761029 2.451352 2.425935 25 C 4.153571 3.775847 2.485083 3.716282 1.403406 26 C 3.852337 6.212164 5.755862 10.343488 6.781645 27 C 4.873577 7.236565 6.587199 10.638897 7.431944 28 C 6.124172 8.520644 7.937114 11.989095 8.813137 29 C 6.565298 8.951098 8.559978 13.004778 9.582454 30 C 5.851571 8.152258 7.944985 12.773382 9.095205 31 C 4.507566 6.787435 6.584072 11.507730 7.753433 32 H 7.057045 8.507903 7.740648 10.170748 8.059787 33 H 5.518749 7.246700 7.083315 11.545650 8.085259 34 H 2.499448 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326680 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601568 2.937630 37 H 4.833329 2.705003 2.725785 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896209 4.631602 2.673853 3.409480 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912352 7.000301 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693151 8.630864 13.643548 9.852467 44 H 3.087393 4.704212 4.657572 9.628756 5.810784 45 H 2.635486 3.934285 3.485103 7.940282 4.364392 46 H 2.767035 4.827866 4.182985 8.539173 5.062356 47 H 2.709160 4.544884 4.408955 9.405556 5.572300 48 H 3.437284 5.731460 5.399260 10.211810 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953352 6.729252 27 C 8.786543 9.710288 9.469291 8.228961 7.124395 28 C 10.167528 11.096464 10.839082 9.581546 8.497250 29 C 10.895242 11.921836 11.793653 10.595614 9.433061 30 C 10.339414 11.460216 11.492285 10.391081 9.145837 31 C 8.975846 10.115791 10.201886 9.148843 7.875295 32 H 9.038097 9.613050 9.299433 8.348150 7.687476 33 H 9.095381 10.151503 10.316431 9.440600 8.298582 34 H 5.222337 6.105610 5.921185 4.764073 3.572307 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142795 1.084555 41 H 8.376250 9.187212 8.812776 7.516661 6.511048 42 H 11.975128 12.993440 12.840455 11.623784 10.480672 43 H 11.045304 12.216956 12.334993 11.284167 10.008606 44 H 6.800201 7.975526 8.298648 7.513067 6.253814 45 H 5.387976 6.442663 6.650925 5.853932 4.671866 46 H 6.405684 7.389108 7.279684 6.133610 4.911913 47 H 6.747354 7.898611 8.070644 7.123007 5.823589 48 H 7.807941 8.906280 8.912273 7.802878 6.527030 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446142 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137271 5.033450 5.599908 6.218225 6.294827 33 H 3.331188 4.159324 4.558570 4.299042 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001686 4.064697 36 H 7.256383 8.307045 9.583872 9.977577 9.129076 37 H 8.385499 9.232229 10.594551 11.206642 10.528679 38 H 10.114413 10.744324 12.131001 12.924275 12.415008 39 H 8.172410 8.265989 9.571938 10.681427 10.616891 40 H 5.888072 6.165053 7.521652 8.513251 8.321522 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911606 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164463 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367960 3.681516 4.792440 5.532290 5.331660 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673780 3.133152 3.901838 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317581 5.221536 0.000000 35 H 2.806973 7.024716 4.436371 3.509413 0.000000 36 H 7.768308 9.359235 8.087267 5.301960 5.188678 37 H 9.148131 9.514216 9.191473 5.773450 6.829423 38 H 11.056752 10.465510 10.980445 7.143299 8.951946 39 H 9.446263 8.324585 9.793613 5.017470 8.071790 40 H 7.105985 7.098517 7.729709 2.723039 5.608295 41 H 3.368773 4.893386 4.849414 3.167185 4.476708 42 H 3.388084 6.892949 5.063734 6.928185 6.006460 43 H 2.136553 7.015328 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411618 3.244075 46 H 4.338789 7.413632 6.377344 2.599427 3.061066 47 H 4.487573 8.574617 6.704550 3.878336 2.513375 48 H 3.170200 7.589855 5.745140 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795801 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448321 5.499928 42 H 11.038926 12.289240 14.000287 11.671775 9.542825 43 H 9.615555 11.148970 13.137813 11.564775 9.231448 44 H 5.563126 6.821614 8.796151 8.043353 5.808981 45 H 4.830382 5.587909 7.306129 6.369219 4.284229 46 H 5.851983 6.835932 8.407982 6.369376 4.053432 47 H 5.453083 6.920831 8.816593 7.552851 5.192763 48 H 6.739349 8.086655 9.892513 8.071553 5.697260 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207604 4.699951 0.000000 45 H 4.469728 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493978 6.183937 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793385 4.918254 48 H 3.442178 5.181587 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420622 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850612624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 0.000001 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 3453. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2262 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2768. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2580 455. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000665 -0.000000368 0.000001503 2 9 -0.000001430 0.000000149 0.000001357 3 9 -0.000002763 0.000000788 -0.000000884 4 8 -0.000000476 0.000000202 -0.000000449 5 7 -0.000000467 0.000000112 -0.000000039 6 7 -0.000000224 0.000000127 -0.000000656 7 7 -0.000000952 0.000000321 -0.000000422 8 7 0.000000562 -0.000000193 0.000000310 9 7 0.000003487 -0.000000428 -0.000002116 10 6 -0.000000698 0.000000306 -0.000000940 11 6 -0.000000851 0.000000164 0.000000142 12 6 -0.000000239 -0.000000048 0.000000268 13 6 -0.000000578 0.000000147 0.000000144 14 6 -0.000000530 -0.000000050 0.000000765 15 6 -0.000000809 0.000000114 0.000000627 16 6 0.000000231 -0.000000172 0.000000785 17 6 0.000001388 -0.000000522 0.000001078 18 6 0.000001268 -0.000000321 0.000000376 19 6 0.000003596 -0.000000750 -0.000001230 20 6 0.000001739 -0.000000367 -0.000000097 21 6 0.000002405 -0.000000527 -0.000000060 22 6 0.000002697 -0.000000495 -0.000000411 23 6 0.000002538 -0.000000314 -0.000001273 24 6 0.000002055 -0.000000219 -0.000001486 25 6 0.000001514 -0.000000215 -0.000000794 26 6 -0.000001328 0.000000214 0.000000186 27 6 -0.000001739 0.000000449 -0.000000348 28 6 -0.000002409 0.000000570 -0.000000332 29 6 -0.000002710 0.000000590 0.000000165 30 6 -0.000002361 0.000000408 0.000000735 31 6 -0.000001676 0.000000244 0.000000738 32 1 -0.000000548 0.000000346 -0.000001416 33 1 -0.000001179 0.000000181 0.000000543 34 1 -0.000000034 0.000000056 -0.000000398 35 1 -0.000000686 -0.000000035 0.000001215 36 1 0.000001819 -0.000000623 0.000001330 37 1 0.000002573 -0.000000669 0.000000538 38 1 0.000003421 -0.000000737 -0.000000296 39 1 0.000001942 -0.000000172 -0.000001745 40 1 0.000001051 -0.000000104 -0.000000847 41 1 -0.000001511 0.000000491 -0.000000811 42 1 -0.000003250 0.000000705 0.000000179 43 1 -0.000002632 0.000000419 0.000001188 44 1 -0.000000341 -0.000000042 0.000000853 45 1 0.000000275 -0.000000085 0.000000270 46 1 -0.000000693 0.000000145 0.000000135 47 1 -0.000000741 -0.000000004 0.000001001 48 1 -0.000001372 0.000000214 0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003596 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000535 RMS 0.000000044 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 Trust test= 0.00D+00 RLast= 8.73D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.30215289D-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= 1.66728369D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000439 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63739 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 -0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 -0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 0.00000 0.00000 -0.00000 -0.00000 1.92616 A23 1.86419 0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 -0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 -0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 -0.00000 0.00000 -0.00000 -0.00000 1.98707 A40 2.13953 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.034419D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119137 6.732516 2 9 0 -1.803772 10.940496 2.996055 3 9 0 2.389826 9.349992 -0.061228 4 8 0 1.184743 8.320880 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051874 5.318092 7 7 0 2.220248 12.969415 4.100026 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539810 3.964054 12.103404 10 6 0 3.003850 12.093691 4.783390 11 6 0 1.024064 12.419381 4.223707 12 6 0 0.045831 10.324105 5.215891 13 6 0 0.056654 9.131726 4.223250 14 6 0 -1.257234 8.303653 4.407636 15 6 0 -1.270195 7.079251 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157584 7.392679 8.099640 18 6 0 -0.862688 7.023906 7.818928 19 6 0 2.790179 4.486669 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219873 10.101287 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875802 5.122807 10.486942 24 6 0 2.198798 5.276644 9.130310 25 6 0 1.304631 5.896008 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988596 28 6 0 1.342939 9.736414 0.693249 29 6 0 0.407535 10.602377 0.147272 30 6 0 -0.664470 10.996176 0.941097 31 6 0 -0.760945 10.509902 2.234352 32 1 0 4.070347 12.227336 4.902230 33 1 0 0.090703 12.798654 3.829359 34 1 0 1.032282 7.882793 5.316701 35 1 0 -2.099169 8.953714 4.149172 36 1 0 -2.714832 7.264417 9.016369 37 1 0 -1.179102 6.595644 10.492199 38 1 0 0.396905 5.487938 12.016531 39 1 0 3.148574 4.907458 8.758166 40 1 0 1.552449 6.009481 7.223282 41 1 0 1.997058 8.581104 2.381972 42 1 0 0.521069 10.960455 -0.869283 43 1 0 -1.421842 11.678355 0.572187 44 1 0 -0.907440 10.855144 5.170802 45 1 0 0.181783 9.945577 6.231837 46 1 0 -0.407543 6.442085 3.701685 47 1 0 -2.179267 6.492771 3.644794 48 1 0 -1.228694 7.381412 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390531 3.511871 5.527332 3.005356 0.000000 6 N 6.195254 4.786568 5.642125 3.102068 1.358620 7 N 7.521480 4.639828 5.517700 4.776116 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655766 13.353241 9.107036 10.522619 10 C 7.371357 5.257152 5.601360 4.200873 2.081944 11 C 6.333110 3.419194 5.444917 4.108494 1.349967 12 C 3.972753 2.954428 5.855869 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767843 3.929562 5.584691 2.916126 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316165 17 C 1.712778 6.225654 9.545144 5.027332 5.968515 18 C 2.547732 6.283743 8.836650 4.141417 5.495395 19 C 8.185857 11.530425 12.433130 8.066908 9.504883 20 C 3.980545 7.573194 9.575706 4.831142 6.284405 21 C 4.689026 8.672844 10.953685 6.185118 7.344652 22 C 6.064040 9.901531 11.777622 7.072150 8.287485 23 C 6.766773 10.173404 11.375289 6.857110 8.319873 24 C 6.303004 9.258988 10.055497 5.665710 7.401317 25 C 4.991266 7.934450 9.086666 4.519701 6.333489 26 C 5.212536 2.375383 3.627741 2.352383 2.869705 27 C 6.393412 3.626858 2.350610 2.642181 3.596461 28 C 7.550393 4.080994 1.347045 4.027777 4.537798 29 C 7.772225 3.622122 2.354022 4.941210 4.900573 30 C 6.839013 2.350311 3.611551 4.792171 4.388053 31 C 5.521167 1.361283 4.067239 3.678920 3.379328 32 H 8.287191 6.308307 5.978225 4.876679 3.123476 33 H 6.261983 2.781399 5.684708 4.652533 2.134586 34 H 4.176943 4.772645 5.737397 0.973540 3.421777 35 H 2.827727 2.316083 6.167299 3.358816 4.033116 36 H 2.444855 7.112508 10.621202 6.089029 6.869034 37 H 4.402769 8.686779 11.475997 6.703903 7.605724 38 H 6.756448 10.767653 12.835866 8.107758 9.165111 39 H 7.133432 9.701814 9.904216 5.828866 7.706015 40 H 4.942602 7.310853 8.057561 3.620668 5.761752 41 H 6.559473 4.515544 2.591270 2.246993 3.837712 42 H 8.803279 4.510667 2.595920 5.984756 5.857771 43 H 7.264570 2.562312 4.511242 5.760903 5.065350 44 H 3.722409 2.353767 6.364871 3.362122 2.057698 45 H 3.608894 3.924612 6.695733 2.604273 2.064520 46 H 4.261737 4.762675 5.517310 2.577102 5.221341 47 H 3.561548 4.510445 6.540254 3.914635 5.947737 48 H 4.657979 3.647273 4.821305 3.282497 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880383 12.119894 7.633397 0.000000 10 C 1.326660 1.359378 6.163304 10.952665 0.000000 11 C 2.215242 1.322381 5.802419 11.828405 2.082995 12 C 2.447473 3.601515 3.330016 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046594 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695356 6.873499 3.149658 10.342603 6.713839 16 C 4.969039 6.487229 1.306935 8.894887 6.191883 17 C 6.459076 8.140167 2.311142 7.761824 7.729000 18 C 5.744221 7.660536 1.378913 6.863048 7.061681 19 C 8.941315 11.189118 6.481600 1.169066 10.067378 20 C 6.237572 8.344116 2.458080 5.399326 7.546451 21 C 7.286041 9.360428 3.740119 4.834659 8.561282 22 C 8.038986 10.194136 4.881402 3.513952 9.270705 23 C 7.881968 10.123270 5.089519 2.593180 9.077237 24 C 6.922373 9.191460 4.239566 3.515750 8.125020 25 C 6.039189 8.263498 2.856004 4.837379 7.312743 26 C 3.643246 4.128040 4.446671 11.409490 4.248030 27 C 3.952119 4.385783 5.226629 11.642115 4.357478 28 C 4.918928 4.777876 6.574989 12.974514 5.004461 29 C 5.552609 4.951067 7.235638 14.029525 5.518918 30 C 5.332184 4.711062 6.699508 13.846436 5.424419 31 C 4.435198 4.291556 5.366327 12.599317 4.814526 32 H 2.100168 2.148738 6.885949 10.973614 1.081388 33 H 3.241929 2.153459 6.144767 12.585957 3.145405 34 H 3.443892 5.363328 2.010191 8.228217 4.680082 35 H 5.082798 5.897934 3.324712 10.952836 6.025154 36 H 7.347318 9.004024 3.354551 7.716394 8.599031 37 H 7.700594 9.645746 4.088898 5.638207 8.961926 38 H 8.930877 11.043918 5.844187 3.493941 10.136591 39 H 7.083650 9.357093 4.875633 3.497670 8.213509 40 H 5.453523 7.657765 2.495828 5.652342 6.713960 41 H 3.856478 4.717923 4.988228 10.872142 4.372495 42 H 6.461342 5.622915 8.310417 15.045034 6.277033 43 H 6.113333 5.232332 7.451140 14.734225 6.123191 44 H 3.296974 3.924174 3.825354 10.739000 4.120956 45 H 2.625370 4.224163 2.732718 9.029411 3.830986 46 H 5.624529 7.047694 2.957848 9.607867 6.689420 47 H 6.661498 7.842824 3.453826 10.519046 7.715660 48 H 5.895607 6.772261 4.157422 11.301404 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500155 2.483934 17 C 7.100244 4.665223 4.790984 3.907863 4.701208 18 C 6.752525 4.300293 4.268137 3.664742 4.344841 19 C 10.824859 8.918110 8.954650 8.915428 9.236510 20 C 7.604729 5.292655 5.291704 4.925257 5.461590 21 C 8.635640 6.386920 6.566385 6.147952 6.742717 22 C 9.596795 7.465775 7.634573 7.344874 7.855235 23 C 9.653681 7.627992 7.656015 7.542655 7.914031 24 C 8.744909 6.740534 6.597702 6.588671 6.859728 25 C 7.683107 5.526185 5.331795 5.225053 5.556330 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883237 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741536 3.805401 4.755037 4.661642 29 C 4.505434 5.089123 4.347359 5.119208 5.140531 30 C 3.956285 4.385211 3.843009 4.429214 4.714280 31 C 3.284798 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550392 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970107 5.605942 5.843113 4.944191 5.711595 37 H 8.835375 6.575813 6.874484 6.320230 7.015886 38 H 10.448269 8.352273 8.609773 8.280079 8.829040 39 H 9.027947 7.177380 6.926028 7.062039 7.208184 40 H 7.096721 4.991543 4.581049 4.591885 4.798156 41 H 4.367044 3.856999 2.731054 3.843268 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107951 43 H 4.457036 5.054903 4.690578 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735016 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269871 1.424115 2.806148 24 C 5.537403 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716283 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587200 10.638898 7.431944 28 C 6.124172 8.520644 7.937115 11.989097 8.813137 29 C 6.565298 8.951098 8.559978 13.004779 9.582454 30 C 5.851571 8.152258 7.944984 12.773382 9.095204 31 C 4.507566 6.787435 6.584072 11.507729 7.753432 32 H 7.057046 8.507907 7.740650 10.170743 8.059787 33 H 5.518747 7.246700 7.083313 11.545644 8.085256 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326680 9.801133 5.695620 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705002 2.725785 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178502 5.896210 4.631602 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591471 2.151778 41 H 4.905262 7.166947 6.337468 9.912355 7.000303 42 H 7.629592 10.017275 9.638269 14.034361 10.657042 43 H 6.491891 8.693151 8.630863 13.643547 9.852466 44 H 3.087392 4.704212 4.657570 9.628750 5.810780 45 H 2.635487 3.934287 3.485102 7.940276 4.364389 46 H 2.767035 4.827865 4.182985 8.539179 5.062358 47 H 2.709160 4.544882 4.408955 9.405561 5.572301 48 H 3.437284 5.731459 5.399260 10.211815 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426961 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953350 6.729250 27 C 8.786544 9.710290 9.469292 8.228961 7.124395 28 C 10.167529 11.096465 10.839083 9.581546 8.497250 29 C 10.895242 11.921837 11.793653 10.595613 9.433061 30 C 10.339413 11.460215 11.492284 10.391080 9.145835 31 C 8.975846 10.115790 10.201885 9.148841 7.875293 32 H 9.038099 9.613051 9.299429 8.348142 7.687470 33 H 9.095379 10.151499 10.316424 9.440592 8.298576 34 H 5.222339 6.105611 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226575 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873355 3.397385 2.142795 1.084555 41 H 8.376252 9.187214 8.812778 7.516662 6.511049 42 H 11.975128 12.993441 12.840455 11.623784 10.480672 43 H 11.045303 12.216955 12.334992 11.284166 10.008605 44 H 6.800199 7.975522 8.298642 7.513060 6.253808 45 H 5.387975 6.442660 6.650919 5.853924 4.671859 46 H 6.405685 7.389110 7.279688 6.133615 4.911917 47 H 6.747354 7.898612 8.070649 7.123012 5.823593 48 H 7.807942 8.906282 8.912277 7.802882 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446142 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137271 5.033451 5.599908 6.218224 6.294825 33 H 3.331190 4.159327 4.558574 4.299045 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001685 4.064696 36 H 7.256384 8.307046 9.583872 9.977577 9.129076 37 H 8.385500 9.232231 10.594553 11.206643 10.528679 38 H 10.114413 10.744326 12.131003 12.924276 12.415008 39 H 8.172408 8.265988 9.571938 10.681427 10.616889 40 H 5.888070 6.165052 7.521652 8.513251 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911606 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164463 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367960 3.681515 4.792439 5.532290 5.331660 47 H 4.013161 4.697799 5.624835 5.984401 5.466739 48 H 2.673780 3.133150 3.901837 4.280964 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780011 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317582 5.221537 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768308 9.359240 8.087266 5.301962 5.188678 37 H 9.148131 9.514223 9.191473 5.773452 6.829423 38 H 11.056751 10.465512 10.980442 7.143301 8.951946 39 H 9.446261 8.324573 9.793604 5.017468 8.071791 40 H 7.105983 7.098508 7.729701 2.723036 5.608295 41 H 3.368773 4.893388 4.849418 3.167186 4.476707 42 H 3.388084 6.892948 5.063737 6.928185 6.006459 43 H 2.136554 7.015325 3.761918 6.552818 4.547225 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244076 46 H 4.338789 7.413632 6.377344 2.599425 3.061066 47 H 4.487574 8.574617 6.704550 3.878335 2.513375 48 H 3.170201 7.589855 5.745141 3.689988 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448322 5.499927 42 H 11.038926 12.289241 14.000288 11.671775 9.542825 43 H 9.615554 11.148969 13.137812 11.564773 9.231446 44 H 5.563126 6.821614 8.796148 8.043344 5.808974 45 H 4.830385 5.587911 7.306128 6.369209 4.284220 46 H 5.851981 6.835932 8.407984 6.369383 4.053438 47 H 5.453081 6.920829 8.816594 7.552859 5.192769 48 H 6.739347 8.086654 9.892515 8.071558 5.697265 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469728 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493977 6.183938 4.677958 4.361586 47 H 4.837100 6.901370 6.074939 4.793385 4.918254 48 H 3.442176 5.181586 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850273875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3286. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3286. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1395 194. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 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 0.000000522 -0.000000392 0.000001580 2 9 -0.000001485 0.000000125 0.000001331 3 9 -0.000002819 0.000000780 -0.000000857 4 8 -0.000000515 0.000000171 -0.000000402 5 7 -0.000000436 0.000000049 -0.000000037 6 7 -0.000000262 0.000000253 -0.000000790 7 7 -0.000001019 0.000000254 -0.000000414 8 7 0.000000645 -0.000000176 0.000000252 9 7 0.000003460 -0.000000401 -0.000002170 10 6 -0.000000551 0.000000236 -0.000000856 11 6 -0.000000929 0.000000280 0.000000002 12 6 -0.000000287 0.000000004 0.000000402 13 6 -0.000000677 0.000000100 0.000000176 14 6 -0.000000416 0.000000048 0.000000665 15 6 -0.000000859 0.000000074 0.000000593 16 6 0.000000377 -0.000000251 0.000000829 17 6 0.000001379 -0.000000465 0.000001137 18 6 0.000001158 -0.000000285 0.000000249 19 6 0.000003131 -0.000000429 -0.000001661 20 6 0.000001696 -0.000000332 -0.000000258 21 6 0.000002397 -0.000000591 0.000000259 22 6 0.000003156 -0.000000712 -0.000000466 23 6 0.000002660 -0.000000425 -0.000001110 24 6 0.000002029 -0.000000314 -0.000001011 25 6 0.000001709 -0.000000275 -0.000000799 26 6 -0.000001244 0.000000245 0.000000199 27 6 -0.000001840 0.000000540 -0.000000410 28 6 -0.000002356 0.000000577 -0.000000304 29 6 -0.000002582 0.000000488 0.000000177 30 6 -0.000002447 0.000000518 0.000000643 31 6 -0.000001588 0.000000131 0.000000865 32 1 -0.000000576 0.000000353 -0.000001389 33 1 -0.000001093 0.000000152 0.000000618 34 1 0.000000002 0.000000093 -0.000000427 35 1 -0.000000680 -0.000000044 0.000001239 36 1 0.000001810 -0.000000623 0.000001341 37 1 0.000002555 -0.000000648 0.000000518 38 1 0.000003400 -0.000000691 -0.000000433 39 1 0.000001822 -0.000000122 -0.000001767 40 1 0.000001040 -0.000000090 -0.000000892 41 1 -0.000001521 0.000000476 -0.000000806 42 1 -0.000003270 0.000000726 0.000000163 43 1 -0.000002641 0.000000425 0.000001186 44 1 -0.000000319 -0.000000071 0.000000866 45 1 0.000000252 -0.000000098 0.000000195 46 1 -0.000000698 0.000000135 0.000000128 47 1 -0.000000716 0.000000005 0.000000990 48 1 -0.000001374 0.000000198 0.000000659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003460 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000043 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -1.36D-12 DEPred=-1.03D-12 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.21236069D-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= 1.66728371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000349 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 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2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 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-0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 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 0.000003 0.000004 YES Predicted change in Energy=-9.741929D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119139 6.732517 2 9 0 -1.803775 10.940491 2.996051 3 9 0 2.389830 9.349993 -0.061224 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092980 11.284485 4.951489 6 7 0 2.380358 11.051877 5.318093 7 7 0 2.220248 12.969415 4.100024 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539810 3.964046 12.103399 10 6 0 3.003848 12.093693 4.783391 11 6 0 1.024063 12.419382 4.223704 12 6 0 0.045828 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223250 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270194 7.079251 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392682 8.099642 18 6 0 -0.862688 7.023908 7.818929 19 6 0 2.790179 4.486664 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645796 5.601360 10.966849 23 6 0 1.875801 5.122804 10.486940 24 6 0 2.198796 5.276639 9.130308 25 6 0 1.304630 5.896005 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988598 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070345 12.227339 4.902233 33 1 0 0.090702 12.798654 3.829354 34 1 0 1.032282 7.882798 5.316704 35 1 0 -2.099169 8.953714 4.149172 36 1 0 -2.714831 7.264421 9.016372 37 1 0 -1.179097 6.595649 10.492202 38 1 0 0.396909 5.487939 12.016531 39 1 0 3.148570 4.907450 8.758163 40 1 0 1.552446 6.009477 7.223281 41 1 0 1.997060 8.581107 2.381976 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421842 11.678351 0.572183 44 1 0 -0.907443 10.855146 5.170799 45 1 0 0.181779 9.945581 6.231837 46 1 0 -0.407541 6.442085 3.701687 47 1 0 -2.179266 6.492770 3.644795 48 1 0 -1.228693 7.381411 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390530 3.511874 5.527329 3.005355 0.000000 6 N 6.195251 4.786571 5.642123 3.102067 1.358620 7 N 7.521480 4.639833 5.517695 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353237 9.107035 10.522624 10 C 7.371355 5.257157 5.601357 4.200872 2.081944 11 C 6.333111 3.419198 5.444912 4.108492 1.349967 12 C 3.972752 2.954429 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193254 7.170871 2.972288 4.316165 17 C 1.712778 6.225654 9.545143 5.027331 5.968514 18 C 2.547732 6.283743 8.836649 4.141416 5.495395 19 C 8.185857 11.530427 12.433126 8.066908 9.504888 20 C 3.980545 7.573195 9.575705 4.831141 6.284407 21 C 4.689027 8.672846 10.953683 6.185117 7.344653 22 C 6.064040 9.901533 11.777619 7.072149 8.287488 23 C 6.766773 10.173407 11.375286 6.857110 8.319877 24 C 6.303004 9.258991 10.055495 5.665711 7.401322 25 C 4.991266 7.934452 9.086664 4.519701 6.333494 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537796 29 C 7.772226 3.622122 2.354021 4.941210 4.900572 30 C 6.839014 2.350311 3.611551 4.792171 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287189 6.308312 5.978223 4.876678 3.123476 33 H 6.261985 2.781404 5.684703 4.652531 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316081 6.167300 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089027 6.869033 37 H 4.402770 8.686781 11.475995 6.703902 7.605723 38 H 6.756449 10.767655 12.835863 8.107757 9.165112 39 H 7.133431 9.701816 9.904214 5.828867 7.706023 40 H 4.942601 7.310855 8.057560 3.620670 5.761758 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803280 4.510668 2.595920 5.984756 5.857770 43 H 7.264572 2.562312 4.511242 5.760903 5.065351 44 H 3.722409 2.353769 6.364869 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762672 5.517310 2.577103 5.221341 47 H 3.561550 4.510442 6.540255 3.914635 5.947737 48 H 4.657980 3.647269 4.821307 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880387 12.119898 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952668 0.000000 11 C 2.215242 1.322381 5.802420 11.828410 2.082996 12 C 2.447473 3.601515 3.330018 10.004802 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342599 6.713839 16 C 4.969038 6.487229 1.306935 8.894886 6.191882 17 C 6.459074 8.140166 2.311142 7.761824 7.728997 18 C 5.744220 7.660536 1.378913 6.863047 7.061679 19 C 8.941318 11.189122 6.481599 1.169066 10.067381 20 C 6.237572 8.344117 2.458080 5.399326 7.546450 21 C 7.286039 9.360428 3.740119 4.834659 8.561281 22 C 8.038986 10.194137 4.881402 3.513952 9.270705 23 C 7.881971 10.123273 5.089519 2.593180 9.077239 24 C 6.922378 9.191465 4.239566 3.515748 8.125025 25 C 6.039193 8.263502 2.856004 4.837378 7.312746 26 C 3.643246 4.128039 4.446671 11.409489 4.248030 27 C 3.952118 4.385779 5.226629 11.642113 4.357476 28 C 4.918927 4.777872 6.574989 12.974511 5.004459 29 C 5.552609 4.951065 7.235638 14.029523 5.518918 30 C 5.332185 4.711063 6.699509 13.846436 5.424421 31 C 4.435200 4.291558 5.366327 12.599318 4.814528 32 H 2.100168 2.148739 6.885948 10.973617 1.081388 33 H 3.241929 2.153459 6.144770 12.585963 3.145405 34 H 3.443889 5.363325 2.010191 8.228216 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347315 9.004024 3.354551 7.716394 8.599028 37 H 7.700590 9.645744 4.088898 5.638207 8.961922 38 H 8.930876 11.043919 5.844187 3.493941 10.136589 39 H 7.083657 9.357100 4.875632 3.497669 8.213516 40 H 5.453529 7.657770 2.495828 5.652341 6.713964 41 H 3.856476 4.717919 4.988227 10.872138 4.372491 42 H 6.461342 5.622912 8.310417 15.045032 6.277032 43 H 6.113335 5.232335 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825356 10.739006 4.120956 45 H 2.625370 4.224163 2.732719 9.029417 3.830986 46 H 5.624529 7.047694 2.957848 9.607863 6.689419 47 H 6.661498 7.842824 3.453825 10.519042 7.715660 48 H 5.895607 6.772261 4.157421 11.301401 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790984 3.907863 4.701209 18 C 6.752526 4.300294 4.268137 3.664742 4.344841 19 C 10.824864 8.918115 8.954650 8.915427 9.236507 20 C 7.604732 5.292657 5.291704 4.925257 5.461589 21 C 8.635642 6.386921 6.566385 6.147953 6.742717 22 C 9.596798 7.465778 7.634574 7.344875 7.855235 23 C 9.653686 7.627997 7.656016 7.542655 7.914029 24 C 8.744915 6.740540 6.597704 6.588671 6.859726 25 C 7.683111 5.526190 5.331796 5.225052 5.556328 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661643 29 C 4.505432 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970108 5.605942 5.843113 4.944191 5.711596 37 H 8.835375 6.575813 6.874484 6.320231 7.015887 38 H 10.448272 8.352275 8.609773 8.280079 8.829040 39 H 9.027954 7.177386 6.926030 7.062038 7.208180 40 H 7.096727 4.991548 4.581051 4.591884 4.798153 41 H 4.367040 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136786 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638897 7.431944 28 C 6.124172 8.520644 7.937114 11.989095 8.813136 29 C 6.565299 8.951098 8.559978 13.004778 9.582454 30 C 5.851572 8.152259 7.944985 12.773383 9.095205 31 C 4.507566 6.787436 6.584072 11.507730 7.753433 32 H 7.057045 8.507903 7.740647 10.170745 8.059786 33 H 5.518749 7.246702 7.083316 11.545650 8.085259 34 H 2.499448 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672602 3.409497 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912353 7.000301 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693152 8.630864 13.643548 9.852467 44 H 3.087394 4.704214 4.657572 9.628756 5.810784 45 H 2.635486 3.934286 3.485103 7.940281 4.364392 46 H 2.767035 4.827866 4.182985 8.539176 5.062357 47 H 2.709160 4.544883 4.408954 9.405558 5.572300 48 H 3.437284 5.731460 5.399260 10.211812 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469291 8.228961 7.124394 28 C 10.167528 11.096464 10.839082 9.581545 8.497249 29 C 10.895242 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492285 10.391081 9.145836 31 C 8.975846 10.115791 10.201886 9.148842 7.875294 32 H 9.038096 9.613049 9.299430 8.348146 7.687472 33 H 9.095382 10.151504 10.316430 9.440598 8.298581 34 H 5.222337 6.105610 5.921185 4.764073 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187212 8.812775 7.516661 6.511047 42 H 11.975128 12.993440 12.840454 11.623783 10.480672 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800202 7.975526 8.298648 7.513067 6.253813 45 H 5.387977 6.442663 6.650924 5.853931 4.671865 46 H 6.405685 7.389109 7.279686 6.133612 4.911914 47 H 6.747354 7.898611 8.070646 7.123008 5.823590 48 H 7.807942 8.906281 8.912275 7.802879 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137271 5.033450 5.599907 6.218225 6.294828 33 H 3.331188 4.159323 4.558569 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940054 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385499 9.232230 10.594552 11.206643 10.528680 38 H 10.114413 10.744325 12.131001 12.924275 12.415009 39 H 8.172409 8.265988 9.571937 10.681426 10.616890 40 H 5.888071 6.165052 7.521651 8.513251 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367960 3.681516 4.792440 5.532290 5.331659 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317579 5.221536 0.000000 35 H 2.806974 7.024716 4.436371 3.509413 0.000000 36 H 7.768308 9.359236 8.087269 5.301960 5.188678 37 H 9.148132 9.514217 9.191475 5.773450 6.829424 38 H 11.056752 10.465509 10.980446 7.143299 8.951946 39 H 9.446262 8.324580 9.793611 5.017469 8.071791 40 H 7.105984 7.098513 7.729707 2.723038 5.608295 41 H 3.368773 4.893385 4.849413 3.167185 4.476708 42 H 3.388084 6.892949 5.063733 6.928185 6.006461 43 H 2.136554 7.015329 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338788 7.413632 6.377344 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170200 7.589855 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933408 10.244649 7.448321 5.499927 42 H 11.038927 12.289241 14.000288 11.671774 9.542825 43 H 9.615556 11.148971 13.137814 11.564775 9.231447 44 H 5.563128 6.821616 8.796152 8.043351 5.808980 45 H 4.830383 5.587910 7.306130 6.369217 4.284227 46 H 5.851982 6.835933 8.407983 6.369378 4.053434 47 H 5.453082 6.920831 8.816594 7.552853 5.192765 48 H 6.739348 8.086655 9.892514 8.071555 5.697262 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132355 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074939 4.793385 4.918254 48 H 3.442179 5.181587 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850255749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 74. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1104 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 74. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2596 2460. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 Conv=0.35D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000623 -0.000000364 0.000001549 2 9 -0.000001489 0.000000185 0.000001376 3 9 -0.000002764 0.000000793 -0.000000887 4 8 -0.000000473 0.000000193 -0.000000441 5 7 -0.000000426 0.000000097 -0.000000028 6 7 -0.000000264 0.000000175 -0.000000685 7 7 -0.000000933 0.000000346 -0.000000438 8 7 0.000000605 -0.000000221 0.000000335 9 7 0.000003466 -0.000000415 -0.000002136 10 6 -0.000000686 0.000000266 -0.000000914 11 6 -0.000000880 0.000000157 0.000000153 12 6 -0.000000264 -0.000000027 0.000000272 13 6 -0.000000596 0.000000156 0.000000116 14 6 -0.000000500 -0.000000013 0.000000679 15 6 -0.000000805 0.000000108 0.000000637 16 6 0.000000247 -0.000000191 0.000000782 17 6 0.000001341 -0.000000506 0.000001074 18 6 0.000001225 -0.000000278 0.000000295 19 6 0.000003273 -0.000000520 -0.000001562 20 6 0.000001716 -0.000000347 -0.000000133 21 6 0.000002428 -0.000000599 0.000000208 22 6 0.000003065 -0.000000643 -0.000000535 23 6 0.000002607 -0.000000369 -0.000001162 24 6 0.000001992 -0.000000279 -0.000001101 25 6 0.000001726 -0.000000314 -0.000000795 26 6 -0.000001277 0.000000174 0.000000171 27 6 -0.000001807 0.000000505 -0.000000358 28 6 -0.000002396 0.000000532 -0.000000272 29 6 -0.000002633 0.000000545 0.000000131 30 6 -0.000002435 0.000000470 0.000000704 31 6 -0.000001582 0.000000162 0.000000783 32 1 -0.000000553 0.000000348 -0.000001420 33 1 -0.000001172 0.000000170 0.000000550 34 1 -0.000000033 0.000000059 -0.000000408 35 1 -0.000000693 -0.000000038 0.000001224 36 1 0.000001822 -0.000000625 0.000001338 37 1 0.000002540 -0.000000647 0.000000505 38 1 0.000003381 -0.000000698 -0.000000388 39 1 0.000001865 -0.000000128 -0.000001778 40 1 0.000001025 -0.000000083 -0.000000885 41 1 -0.000001513 0.000000496 -0.000000825 42 1 -0.000003269 0.000000720 0.000000177 43 1 -0.000002642 0.000000424 0.000001194 44 1 -0.000000325 -0.000000045 0.000000858 45 1 0.000000275 -0.000000088 0.000000272 46 1 -0.000000692 0.000000141 0.000000137 47 1 -0.000000744 -0.000000003 0.000001005 48 1 -0.000001376 0.000000217 0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003466 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000030 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 Trust test= 0.00D+00 RLast= 9.15D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-7.01588011D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000304 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 3.29416 0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76613 R32 2.69119 -0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 -0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 0.00000 0.00000 -0.00000 -0.00000 1.92616 A23 1.86419 -0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 -0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 -0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 -0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 -0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 -0.00000 0.00000 -0.00000 -0.00000 1.98707 A40 2.13953 -0.00000 0.00000 -0.00000 -0.00000 2.13953 A41 2.15658 0.00000 0.00000 0.00000 0.00000 2.15658 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 0.00000 0.00000 -0.00000 -0.00000 2.10245 A44 2.24841 -0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.99132 0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20323 -0.00000 0.00000 -0.00000 -0.00000 2.20323 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 0.00000 0.00000 0.00000 0.00000 2.09263 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 -0.00000 0.00000 -0.00000 -0.00000 2.09630 A58 2.09860 -0.00000 0.00000 0.00000 0.00000 2.09860 A59 2.08829 0.00000 0.00000 0.00000 0.00000 2.08829 A60 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 -0.00000 0.00000 -0.00000 -0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A68 2.04212 0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.06981 -0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A77 2.12065 -0.00000 0.00000 -0.00000 -0.00000 2.12065 A78 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A79 2.12053 0.00000 0.00000 0.00000 0.00000 2.12053 A80 2.08295 0.00000 0.00000 -0.00000 -0.00000 2.08295 A81 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A82 2.05418 -0.00000 0.00000 -0.00000 -0.00000 2.05418 A83 2.15122 0.00000 0.00000 0.00000 0.00000 2.15122 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12077 -0.00000 0.00000 -0.00000 -0.00000 -3.12078 D5 1.21597 -0.00000 0.00000 0.00000 0.00000 1.21597 D6 -0.88240 0.00000 0.00000 0.00000 0.00000 -0.88239 D7 -2.97685 0.00000 0.00000 0.00000 0.00000 -2.97685 D8 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D9 3.04117 -0.00000 0.00000 -0.00000 -0.00000 3.04117 D10 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D11 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D12 -3.03408 0.00000 0.00000 0.00000 0.00000 -3.03408 D13 0.12438 -0.00000 0.00000 -0.00000 -0.00000 0.12438 D14 -1.35391 -0.00000 0.00000 0.00000 0.00000 -1.35391 D15 2.79310 -0.00000 0.00000 0.00000 0.00000 2.79310 D16 0.75410 0.00000 0.00000 0.00000 0.00000 0.75411 D17 1.65460 -0.00000 0.00000 0.00000 0.00000 1.65460 D18 -0.48158 -0.00000 0.00000 0.00000 0.00000 -0.48157 D19 -2.52057 0.00000 0.00000 0.00000 0.00000 -2.52057 D20 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D21 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D22 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D23 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D24 0.00897 -0.00000 0.00000 0.00000 0.00000 0.00897 D25 3.13274 0.00000 0.00000 0.00000 0.00000 3.13275 D26 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D27 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D28 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D29 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14094 D30 1.21866 0.00000 0.00000 0.00000 0.00000 1.21866 D31 -2.95184 0.00000 0.00000 0.00000 0.00000 -2.95184 D32 -0.83302 -0.00000 0.00000 0.00000 0.00000 -0.83302 D33 -2.95927 0.00000 0.00000 0.00000 0.00000 -2.95926 D34 -0.84658 -0.00000 0.00000 0.00000 0.00000 -0.84658 D35 1.27224 -0.00000 0.00000 0.00000 0.00000 1.27224 D36 -0.87873 0.00000 0.00000 0.00000 0.00000 -0.87873 D37 1.23395 0.00000 0.00000 0.00000 0.00000 1.23395 D38 -2.93041 -0.00000 0.00000 0.00000 0.00000 -2.93041 D39 -0.99108 0.00000 0.00000 0.00000 0.00000 -0.99108 D40 1.14850 0.00000 0.00000 0.00000 0.00000 1.14850 D41 -3.07705 0.00000 0.00000 0.00000 0.00000 -3.07705 D42 -3.09853 0.00000 0.00000 0.00000 0.00000 -3.09853 D43 -0.95895 0.00000 0.00000 0.00000 0.00000 -0.95895 D44 1.09869 0.00000 0.00000 0.00000 0.00000 1.09869 D45 1.06549 0.00000 0.00000 0.00000 0.00000 1.06549 D46 -3.07812 0.00000 0.00000 0.00000 0.00000 -3.07812 D47 -1.02049 0.00000 0.00000 0.00000 0.00000 -1.02049 D48 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D85 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D86 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D87 -3.12735 0.00000 0.00000 -0.00000 -0.00000 -3.12735 D88 0.00890 0.00000 0.00000 0.00000 0.00000 0.00890 D89 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D90 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D91 0.00416 0.00000 0.00000 -0.00000 -0.00000 0.00416 D92 -3.13587 -0.00000 0.00000 -0.00000 -0.00000 -3.13587 D93 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D98 -3.13541 -0.00000 0.00000 -0.00000 -0.00000 -3.13541 D99 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D100 0.00433 -0.00000 0.00000 -0.00000 -0.00000 0.00433 D101 -3.12288 -0.00000 0.00000 -0.00000 -0.00000 -3.12288 D102 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.505785D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732516 2 9 0 -1.803772 10.940495 2.996054 3 9 0 2.389827 9.349992 -0.061227 4 8 0 1.184742 8.320881 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051874 5.318092 7 7 0 2.220248 12.969415 4.100027 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539810 3.964052 12.103403 10 6 0 3.003849 12.093692 4.783390 11 6 0 1.024064 12.419381 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056654 9.131726 4.223250 14 6 0 -1.257234 8.303654 4.407636 15 6 0 -1.270195 7.079251 3.493594 16 6 0 -1.411892 7.883538 5.839436 17 6 0 -2.157584 7.392680 8.099640 18 6 0 -0.862689 7.023907 7.818928 19 6 0 2.790179 4.486669 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219872 10.101287 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875802 5.122806 10.486941 24 6 0 2.198798 5.276644 9.130310 25 6 0 1.304631 5.896007 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988596 28 6 0 1.342939 9.736414 0.693249 29 6 0 0.407535 10.602376 0.147271 30 6 0 -0.664470 10.996175 0.941096 31 6 0 -0.760944 10.509901 2.234352 32 1 0 4.070347 12.227337 4.902231 33 1 0 0.090703 12.798654 3.829358 34 1 0 1.032282 7.882794 5.316702 35 1 0 -2.099169 8.953714 4.149172 36 1 0 -2.714832 7.264418 9.016370 37 1 0 -1.179101 6.595644 10.492200 38 1 0 0.396906 5.487937 12.016531 39 1 0 3.148573 4.907458 8.758165 40 1 0 1.552449 6.009481 7.223282 41 1 0 1.997058 8.581104 2.381972 42 1 0 0.521069 10.960455 -0.869284 43 1 0 -1.421842 11.678355 0.572186 44 1 0 -0.907441 10.855144 5.170801 45 1 0 0.181782 9.945578 6.231837 46 1 0 -0.407543 6.442085 3.701685 47 1 0 -2.179267 6.492771 3.644795 48 1 0 -1.228694 7.381411 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390530 3.511872 5.527332 3.005356 0.000000 6 N 6.195253 4.786568 5.642125 3.102068 1.358620 7 N 7.521480 4.639829 5.517700 4.776116 2.198799 8 N 2.566950 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655766 13.353240 9.107036 10.522620 10 C 7.371356 5.257153 5.601360 4.200873 2.081944 11 C 6.333110 3.419195 5.444917 4.108494 1.349967 12 C 3.972752 2.954428 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883449 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767844 3.929562 5.584691 2.916127 5.039250 16 C 1.743192 4.193254 7.170870 2.972288 4.316164 17 C 1.712778 6.225654 9.545144 5.027332 5.968514 18 C 2.547732 6.283743 8.836650 4.141417 5.495395 19 C 8.185857 11.530425 12.433129 8.066908 9.504883 20 C 3.980545 7.573194 9.575706 4.831142 6.284405 21 C 4.689027 8.672845 10.953685 6.185118 7.344653 22 C 6.064040 9.901532 11.777622 7.072150 8.287486 23 C 6.766773 10.173405 11.375288 6.857110 8.319873 24 C 6.303005 9.258989 10.055497 5.665711 7.401317 25 C 4.991267 7.934450 9.086666 4.519701 6.333490 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550393 4.080994 1.347045 4.027776 4.537798 29 C 7.772225 3.622122 2.354021 4.941210 4.900574 30 C 6.839013 2.350311 3.611551 4.792171 4.388054 31 C 5.521167 1.361283 4.067239 3.678920 3.379328 32 H 8.287190 6.308308 5.978226 4.876679 3.123476 33 H 6.261984 2.781400 5.684708 4.652533 2.134586 34 H 4.176943 4.772645 5.737396 0.973540 3.421776 35 H 2.827727 2.316082 6.167299 3.358816 4.033116 36 H 2.444855 7.112508 10.621202 6.089029 6.869033 37 H 4.402770 8.686780 11.475997 6.703904 7.605725 38 H 6.756448 10.767654 12.835865 8.107759 9.165111 39 H 7.133432 9.701814 9.904216 5.828866 7.706016 40 H 4.942602 7.310853 8.057561 3.620668 5.761753 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803279 4.510668 2.595920 5.984756 5.857772 43 H 7.264571 2.562312 4.511242 5.760903 5.065350 44 H 3.722408 2.353767 6.364871 3.362122 2.057698 45 H 3.608893 3.924612 6.695733 2.604274 2.064520 46 H 4.261738 4.762674 5.517310 2.577103 5.221341 47 H 3.561549 4.510445 6.540254 3.914635 5.947737 48 H 4.657979 3.647272 4.821306 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880383 12.119894 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952665 0.000000 11 C 2.215242 1.322381 5.802419 11.828405 2.082995 12 C 2.447473 3.601515 3.330017 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046594 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695356 6.873499 3.149658 10.342602 6.713840 16 C 4.969038 6.487229 1.306935 8.894886 6.191882 17 C 6.459076 8.140166 2.311142 7.761824 7.728999 18 C 5.744221 7.660536 1.378913 6.863048 7.061680 19 C 8.941315 11.189118 6.481599 1.169066 10.067378 20 C 6.237572 8.344116 2.458080 5.399326 7.546451 21 C 7.286041 9.360429 3.740119 4.834658 8.561283 22 C 8.038986 10.194136 4.881402 3.513951 9.270705 23 C 7.881968 10.123270 5.089519 2.593180 9.077237 24 C 6.922374 9.191461 4.239566 3.515749 8.125021 25 C 6.039190 8.263499 2.856004 4.837378 7.312743 26 C 3.643246 4.128040 4.446671 11.409489 4.248031 27 C 3.952120 4.385783 5.226629 11.642115 4.357478 28 C 4.918928 4.777876 6.574989 12.974513 5.004462 29 C 5.552610 4.951068 7.235638 14.029525 5.518919 30 C 5.332184 4.711063 6.699509 13.846436 5.424420 31 C 4.435199 4.291557 5.366327 12.599317 4.814526 32 H 2.100168 2.148738 6.885949 10.973614 1.081388 33 H 3.241929 2.153459 6.144768 12.585958 3.145405 34 H 3.443891 5.363327 2.010191 8.228216 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347317 9.004024 3.354551 7.716394 8.599030 37 H 7.700595 9.645747 4.088899 5.638206 8.961926 38 H 8.930877 11.043918 5.844187 3.493940 10.136591 39 H 7.083651 9.357094 4.875632 3.497669 8.213510 40 H 5.453523 7.657765 2.495828 5.652341 6.713960 41 H 3.856478 4.717923 4.988228 10.872141 4.372495 42 H 6.461343 5.622916 8.310417 15.045034 6.277034 43 H 6.113333 5.232334 7.451141 14.734225 6.123193 44 H 3.296974 3.924174 3.825354 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029412 3.830986 46 H 5.624530 7.047695 2.957848 9.607866 6.689420 47 H 6.661498 7.842824 3.453825 10.519045 7.715660 48 H 5.895608 6.772262 4.157422 11.301404 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563971 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100244 4.665223 4.790985 3.907863 4.701208 18 C 6.752525 4.300294 4.268138 3.664742 4.344841 19 C 10.824859 8.918111 8.954650 8.915428 9.236509 20 C 7.604730 5.292656 5.291704 4.925258 5.461590 21 C 8.635641 6.386921 6.566386 6.147953 6.742717 22 C 9.596796 7.465776 7.634574 7.344875 7.855235 23 C 9.653682 7.627993 7.656015 7.542656 7.914030 24 C 8.744910 6.740535 6.597703 6.588671 6.859728 25 C 7.683107 5.526186 5.331795 5.225053 5.556330 26 C 3.246002 2.521869 1.519405 2.531644 3.014471 27 C 3.883237 3.605630 2.533141 3.606132 3.647278 28 C 4.445686 4.741536 3.805401 4.755036 4.661642 29 C 4.505435 5.089123 4.347359 5.119208 5.140531 30 C 3.956285 4.385211 3.843009 4.429214 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970107 5.605942 5.843113 4.944191 5.711595 37 H 8.835376 6.575814 6.874485 6.320231 7.015886 38 H 10.448270 8.352274 8.609774 8.280079 8.829040 39 H 9.027948 7.177381 6.926029 7.062039 7.208184 40 H 7.096722 4.991543 4.581049 4.591885 4.798156 41 H 4.367044 3.856999 2.731054 3.843268 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107951 43 H 4.457037 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168474 4.191473 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769426 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806148 24 C 5.537403 4.951561 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587200 10.638898 7.431945 28 C 6.124172 8.520644 7.937114 11.989096 8.813137 29 C 6.565298 8.951098 8.559979 13.004779 9.582455 30 C 5.851571 8.152258 7.944985 12.773382 9.095205 31 C 4.507566 6.787435 6.584072 11.507729 7.753432 32 H 7.057046 8.507906 7.740649 10.170743 8.059787 33 H 5.518748 7.246700 7.083314 11.545644 8.085257 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695620 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580503 2.163292 38 H 6.867834 5.049307 4.643883 2.672602 3.409496 39 H 6.178501 5.896210 4.631603 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912355 7.000303 42 H 7.629593 10.017275 9.638269 14.034360 10.657042 43 H 6.491891 8.693151 8.630864 13.643547 9.852467 44 H 3.087392 4.704213 4.657570 9.628751 5.810781 45 H 2.635486 3.934287 3.485102 7.940277 4.364390 46 H 2.767035 4.827865 4.182985 8.539178 5.062357 47 H 2.709160 4.544882 4.408954 9.405560 5.572301 48 H 3.437284 5.731460 5.399260 10.211815 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953351 6.729251 27 C 8.786545 9.710290 9.469292 8.228962 7.124395 28 C 10.167529 11.096465 10.839083 9.581547 8.497250 29 C 10.895243 11.921837 11.793654 10.595614 9.433061 30 C 10.339415 11.460216 11.492284 10.391081 9.145836 31 C 8.975846 10.115790 10.201885 9.148841 7.875294 32 H 9.038099 9.613051 9.299428 8.348142 7.687470 33 H 9.095380 10.151501 10.316425 9.440593 8.298576 34 H 5.222339 6.105611 5.921185 4.764073 3.572306 35 H 6.809047 8.077985 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146581 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376253 9.187214 8.812778 7.516663 6.511049 42 H 11.975129 12.993441 12.840455 11.623784 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800201 7.975524 8.298643 7.513062 6.253809 45 H 5.387976 6.442661 6.650920 5.853925 4.671860 46 H 6.405686 7.389110 7.279688 6.133615 4.911917 47 H 6.747354 7.898612 8.070648 7.123012 5.823593 48 H 7.807942 8.906282 8.912276 7.802882 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386708 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385020 32 H 5.137271 5.033451 5.599909 6.218226 6.294826 33 H 3.331190 4.159327 4.558574 4.299045 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256384 8.307046 9.583872 9.977577 9.129076 37 H 8.385501 9.232232 10.594553 11.206644 10.528680 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172408 8.265989 9.571938 10.681427 10.616890 40 H 5.888070 6.165052 7.521652 8.513251 8.321520 41 H 2.148822 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124075 5.460022 46 H 3.367960 3.681515 4.792439 5.532290 5.331660 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901838 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429247 5.317582 5.221536 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768308 9.359239 8.087267 5.301962 5.188678 37 H 9.148132 9.514222 9.191475 5.773453 6.829424 38 H 11.056752 10.465512 10.980443 7.143301 8.951946 39 H 9.446261 8.324573 9.793605 5.017468 8.071791 40 H 7.105983 7.098508 7.729702 2.723036 5.608295 41 H 3.368772 4.893388 4.849417 3.167186 4.476707 42 H 3.388084 6.892949 5.063737 6.928185 6.006459 43 H 2.136554 7.015326 3.761919 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244076 46 H 4.338789 7.413632 6.377344 2.599426 3.061066 47 H 4.487574 8.574617 6.704550 3.878335 2.513375 48 H 3.170201 7.589856 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300091 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448322 5.499927 42 H 11.038926 12.289242 14.000289 11.671775 9.542825 43 H 9.615555 11.148971 13.137813 11.564774 9.231447 44 H 5.563126 6.821615 8.796149 8.043345 5.808975 45 H 4.830384 5.587912 7.306129 6.369210 4.284221 46 H 5.851982 6.835933 8.407984 6.369382 4.053438 47 H 5.453081 6.920829 8.816594 7.552858 5.192768 48 H 6.739348 8.086655 9.892514 8.071558 5.697265 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523514 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469728 7.181296 6.132355 1.771868 0.000000 46 H 3.478383 6.493977 6.183937 4.677958 4.361586 47 H 4.837101 6.901371 6.074940 4.793385 4.918253 48 H 3.442177 5.181587 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849761074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2019. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2262 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2019. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3126 1498. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000611 -0.000000391 0.000001480 2 9 -0.000001325 0.000000053 0.000001247 3 9 -0.000002709 0.000000735 -0.000000919 4 8 -0.000000461 0.000000144 -0.000000410 5 7 -0.000000485 0.000000137 -0.000000103 6 7 -0.000000251 0.000000189 -0.000000748 7 7 -0.000001068 0.000000246 -0.000000421 8 7 0.000000556 -0.000000133 0.000000223 9 7 0.000003646 -0.000000527 -0.000001989 10 6 -0.000000530 0.000000276 -0.000000875 11 6 -0.000000921 0.000000246 0.000000026 12 6 -0.000000270 0.000000028 0.000000419 13 6 -0.000000737 0.000000067 0.000000279 14 6 -0.000000469 0.000000022 0.000000777 15 6 -0.000000871 0.000000075 0.000000618 16 6 0.000000304 -0.000000195 0.000000754 17 6 0.000001428 -0.000000478 0.000001113 18 6 0.000001352 -0.000000435 0.000000499 19 6 0.000003138 -0.000000438 -0.000001655 20 6 0.000001756 -0.000000390 -0.000000113 21 6 0.000002408 -0.000000508 -0.000000133 22 6 0.000002744 -0.000000524 -0.000000425 23 6 0.000002755 -0.000000481 -0.000001068 24 6 0.000002058 -0.000000237 -0.000001406 25 6 0.000001404 -0.000000147 -0.000000738 26 6 -0.000001489 0.000000369 0.000000273 27 6 -0.000001692 0.000000419 -0.000000374 28 6 -0.000002406 0.000000676 -0.000000459 29 6 -0.000002798 0.000000603 0.000000260 30 6 -0.000002351 0.000000392 0.000000791 31 6 -0.000001767 0.000000341 0.000000673 32 1 -0.000000564 0.000000351 -0.000001386 33 1 -0.000001061 0.000000137 0.000000631 34 1 0.000000002 0.000000084 -0.000000423 35 1 -0.000000644 -0.000000055 0.000001232 36 1 0.000001809 -0.000000626 0.000001351 37 1 0.000002629 -0.000000687 0.000000519 38 1 0.000003412 -0.000000719 -0.000000332 39 1 0.000001895 -0.000000159 -0.000001761 40 1 0.000001059 -0.000000111 -0.000000836 41 1 -0.000001458 0.000000421 -0.000000771 42 1 -0.000003252 0.000000701 0.000000187 43 1 -0.000002573 0.000000366 0.000001212 44 1 -0.000000307 -0.000000080 0.000000858 45 1 0.000000253 -0.000000102 0.000000179 46 1 -0.000000692 0.000000127 0.000000124 47 1 -0.000000698 0.000000014 0.000000984 48 1 -0.000001370 0.000000204 0.000000635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003646 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000031 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 Trust test= 0.00D+00 RLast= 8.43D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-7.54101076D-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= 1.66728371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000291 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76613 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 -0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 -0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 -0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 -0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 -0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A51 2.11139 0.00000 0.00000 0.00000 0.00000 2.11139 A52 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A53 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A54 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A55 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A56 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A59 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08829 A60 2.09317 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A63 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A64 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A67 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 -0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 -0.00000 0.00000 -0.00000 -0.00000 2.12065 A78 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 -0.00000 0.00000 -0.00000 -0.00000 2.12053 A80 2.08295 -0.00000 0.00000 0.00000 0.00000 2.08295 A81 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A82 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 A83 2.15122 0.00000 0.00000 -0.00000 -0.00000 2.15122 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D3 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D4 -3.12078 0.00000 0.00000 0.00000 0.00000 -3.12077 D5 1.21597 0.00000 0.00000 -0.00000 -0.00000 1.21597 D6 -0.88239 -0.00000 0.00000 -0.00000 -0.00000 -0.88240 D7 -2.97685 -0.00000 0.00000 -0.00000 -0.00000 -2.97685 D8 0.01038 0.00000 0.00000 0.00000 0.00000 0.01038 D9 3.04117 0.00000 0.00000 0.00000 0.00000 3.04117 D10 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D11 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D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.767215D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732517 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389830 9.349993 -0.061224 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092980 11.284485 4.951489 6 7 0 2.380358 11.051877 5.318093 7 7 0 2.220248 12.969415 4.100024 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539810 3.964046 12.103399 10 6 0 3.003848 12.093693 4.783391 11 6 0 1.024063 12.419382 4.223703 12 6 0 0.045828 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223250 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270194 7.079251 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392682 8.099642 18 6 0 -0.862688 7.023908 7.818929 19 6 0 2.790179 4.486664 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645796 5.601359 10.966849 23 6 0 1.875801 5.122804 10.486940 24 6 0 2.198796 5.276640 9.130308 25 6 0 1.304630 5.896005 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988598 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070345 12.227339 4.902233 33 1 0 0.090703 12.798654 3.829353 34 1 0 1.032282 7.882798 5.316704 35 1 0 -2.099170 8.953714 4.149173 36 1 0 -2.714831 7.264420 9.016372 37 1 0 -1.179098 6.595649 10.492202 38 1 0 0.396908 5.487939 12.016531 39 1 0 3.148570 4.907451 8.758163 40 1 0 1.552447 6.009478 7.223281 41 1 0 1.997060 8.581107 2.381976 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421842 11.678351 0.572184 44 1 0 -0.907443 10.855146 5.170799 45 1 0 0.181779 9.945581 6.231837 46 1 0 -0.407542 6.442085 3.701687 47 1 0 -2.179266 6.492770 3.644796 48 1 0 -1.228694 7.381411 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235446 4.791635 0.000000 5 N 5.390530 3.511874 5.527329 3.005355 0.000000 6 N 6.195252 4.786571 5.642123 3.102067 1.358620 7 N 7.521481 4.639833 5.517695 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353237 9.107035 10.522624 10 C 7.371356 5.257157 5.601357 4.200872 2.081944 11 C 6.333111 3.419199 5.444912 4.108492 1.349967 12 C 3.972752 2.954429 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193254 7.170871 2.972288 4.316165 17 C 1.712778 6.225655 9.545143 5.027331 5.968514 18 C 2.547732 6.283743 8.836649 4.141416 5.495395 19 C 8.185857 11.530427 12.433126 8.066908 9.504888 20 C 3.980545 7.573195 9.575704 4.831141 6.284407 21 C 4.689027 8.672846 10.953683 6.185117 7.344653 22 C 6.064040 9.901533 11.777619 7.072149 8.287488 23 C 6.766773 10.173407 11.375286 6.857110 8.319877 24 C 6.303004 9.258991 10.055494 5.665711 7.401322 25 C 4.991266 7.934452 9.086664 4.519701 6.333493 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537796 29 C 7.772226 3.622122 2.354021 4.941210 4.900572 30 C 6.839014 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287189 6.308312 5.978223 4.876678 3.123476 33 H 6.261986 2.781404 5.684703 4.652531 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316082 6.167301 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089028 6.869033 37 H 4.402769 8.686781 11.475995 6.703902 7.605723 38 H 6.756448 10.767656 12.835863 8.107757 9.165112 39 H 7.133431 9.701816 9.904214 5.828867 7.706022 40 H 4.942601 7.310855 8.057560 3.620670 5.761758 41 H 6.559473 4.515544 2.591270 2.246993 3.837709 42 H 8.803281 4.510667 2.595920 5.984756 5.857770 43 H 7.264572 2.562312 4.511242 5.760903 5.065351 44 H 3.722409 2.353769 6.364870 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762672 5.517310 2.577103 5.221341 47 H 3.561550 4.510442 6.540256 3.914635 5.947737 48 H 4.657980 3.647269 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880387 12.119898 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952668 0.000000 11 C 2.215242 1.322381 5.802420 11.828410 2.082996 12 C 2.447473 3.601515 3.330018 10.004802 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342599 6.713839 16 C 4.969038 6.487230 1.306935 8.894886 6.191882 17 C 6.459074 8.140166 2.311142 7.761823 7.728997 18 C 5.744220 7.660536 1.378913 6.863047 7.061679 19 C 8.941318 11.189122 6.481599 1.169066 10.067381 20 C 6.237572 8.344117 2.458080 5.399326 7.546450 21 C 7.286039 9.360428 3.740119 4.834659 8.561281 22 C 8.038986 10.194138 4.881402 3.513952 9.270705 23 C 7.881971 10.123273 5.089519 2.593180 9.077239 24 C 6.922378 9.191465 4.239566 3.515748 8.125024 25 C 6.039193 8.263502 2.856004 4.837378 7.312746 26 C 3.643246 4.128039 4.446671 11.409489 4.248031 27 C 3.952118 4.385779 5.226629 11.642113 4.357476 28 C 4.918927 4.777872 6.574989 12.974511 5.004459 29 C 5.552610 4.951065 7.235638 14.029523 5.518918 30 C 5.332185 4.711063 6.699509 13.846436 5.424421 31 C 4.435200 4.291558 5.366327 12.599318 4.814528 32 H 2.100168 2.148739 6.885948 10.973617 1.081388 33 H 3.241929 2.153459 6.144770 12.585963 3.145405 34 H 3.443889 5.363325 2.010191 8.228216 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347315 9.004024 3.354551 7.716394 8.599029 37 H 7.700591 9.645745 4.088898 5.638207 8.961922 38 H 8.930876 11.043919 5.844187 3.493942 10.136589 39 H 7.083657 9.357099 4.875632 3.497669 8.213515 40 H 5.453528 7.657769 2.495828 5.652341 6.713964 41 H 3.856476 4.717919 4.988227 10.872138 4.372491 42 H 6.461342 5.622912 8.310417 15.045032 6.277033 43 H 6.113335 5.232335 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825357 10.739006 4.120956 45 H 2.625370 4.224163 2.732719 9.029417 3.830986 46 H 5.624530 7.047694 2.957848 9.607863 6.689419 47 H 6.661498 7.842824 3.453825 10.519042 7.715660 48 H 5.895608 6.772261 4.157421 11.301401 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790984 3.907863 4.701209 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824864 8.918115 8.954650 8.915427 9.236507 20 C 7.604732 5.292657 5.291704 4.925257 5.461589 21 C 8.635642 6.386921 6.566385 6.147953 6.742717 22 C 9.596798 7.465778 7.634574 7.344875 7.855235 23 C 9.653686 7.627997 7.656016 7.542655 7.914029 24 C 8.744915 6.740540 6.597704 6.588671 6.859726 25 C 7.683111 5.526190 5.331796 5.225052 5.556328 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661643 29 C 4.505432 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550393 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970108 5.605942 5.843113 4.944191 5.711596 37 H 8.835375 6.575813 6.874483 6.320230 7.015887 38 H 10.448272 8.352275 8.609773 8.280079 8.829040 39 H 9.027954 7.177386 6.926030 7.062038 7.208180 40 H 7.096726 4.991548 4.581051 4.591884 4.798153 41 H 4.367040 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136786 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638897 7.431943 28 C 6.124172 8.520644 7.937114 11.989095 8.813136 29 C 6.565299 8.951098 8.559978 13.004778 9.582454 30 C 5.851572 8.152259 7.944985 12.773383 9.095205 31 C 4.507566 6.787436 6.584072 11.507730 7.753433 32 H 7.057045 8.507903 7.740647 10.170745 8.059785 33 H 5.518749 7.246702 7.083316 11.545650 8.085259 34 H 2.499448 4.261478 3.254187 7.163655 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937629 37 H 4.833329 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896209 4.631602 2.673853 3.409480 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912353 7.000301 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693152 8.630864 13.643548 9.852467 44 H 3.087394 4.704214 4.657573 9.628756 5.810784 45 H 2.635486 3.934286 3.485104 7.940282 4.364392 46 H 2.767035 4.827866 4.182985 8.539176 5.062357 47 H 2.709160 4.544883 4.408954 9.405558 5.572300 48 H 3.437284 5.731460 5.399260 10.211813 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469291 8.228961 7.124394 28 C 10.167528 11.096464 10.839082 9.581545 8.497249 29 C 10.895242 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492285 10.391081 9.145836 31 C 8.975846 10.115791 10.201886 9.148842 7.875294 32 H 9.038096 9.613049 9.299430 8.348145 7.687472 33 H 9.095382 10.151504 10.316430 9.440598 8.298580 34 H 5.222337 6.105610 5.921185 4.764073 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187212 8.812776 7.516661 6.511047 42 H 11.975128 12.993440 12.840454 11.623783 10.480672 43 H 11.045304 12.216957 12.334993 11.284167 10.008606 44 H 6.800202 7.975527 8.298648 7.513067 6.253813 45 H 5.387977 6.442664 6.650924 5.853931 4.671865 46 H 6.405685 7.389109 7.279686 6.133612 4.911915 47 H 6.747354 7.898611 8.070646 7.123009 5.823590 48 H 7.807942 8.906281 8.912275 7.802880 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137271 5.033450 5.599908 6.218225 6.294828 33 H 3.331188 4.159323 4.558569 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385499 9.232230 10.594552 11.206643 10.528680 38 H 10.114413 10.744325 12.131001 12.924275 12.415009 39 H 8.172409 8.265988 9.571937 10.681426 10.616890 40 H 5.888071 6.165052 7.521651 8.513250 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367960 3.681516 4.792439 5.532290 5.331659 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317579 5.221535 0.000000 35 H 2.806974 7.024716 4.436371 3.509413 0.000000 36 H 7.768308 9.359236 8.087269 5.301961 5.188678 37 H 9.148132 9.514217 9.191475 5.773450 6.829423 38 H 11.056752 10.465509 10.980446 7.143300 8.951946 39 H 9.446262 8.324579 9.793610 5.017469 8.071791 40 H 7.105984 7.098512 7.729706 2.723037 5.608295 41 H 3.368773 4.893385 4.849413 3.167185 4.476708 42 H 3.388084 6.892949 5.063733 6.928185 6.006461 43 H 2.136554 7.015329 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338788 7.413632 6.377344 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170200 7.589856 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933408 10.244649 7.448321 5.499926 42 H 11.038927 12.289241 14.000288 11.671774 9.542824 43 H 9.615556 11.148971 13.137813 11.564774 9.231447 44 H 5.563128 6.821616 8.796152 8.043351 5.808979 45 H 4.830384 5.587910 7.306130 6.369217 4.284227 46 H 5.851982 6.835933 8.407983 6.369379 4.053434 47 H 5.453082 6.920830 8.816593 7.552854 5.192765 48 H 6.739348 8.086655 9.892514 8.071555 5.697262 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469728 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074939 4.793386 4.918254 48 H 3.442179 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850145919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000001 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2733. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2555 456. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2497 545. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000527 -0.000000289 0.000001421 2 9 -0.000001426 0.000000146 0.000001359 3 9 -0.000002749 0.000000779 -0.000000883 4 8 -0.000000458 0.000000176 -0.000000420 5 7 -0.000000567 0.000000124 -0.000000059 6 7 -0.000000167 0.000000105 -0.000000625 7 7 -0.000000988 0.000000248 -0.000000379 8 7 0.000000371 -0.000000161 0.000000415 9 7 0.000003548 -0.000000472 -0.000002055 10 6 -0.000000680 0.000000390 -0.000000995 11 6 -0.000000772 0.000000224 0.000000118 12 6 -0.000000266 -0.000000074 0.000000273 13 6 -0.000000606 0.000000117 0.000000182 14 6 -0.000000567 -0.000000038 0.000000799 15 6 -0.000000808 0.000000111 0.000000647 16 6 0.000000427 -0.000000249 0.000000801 17 6 0.000001437 -0.000000561 0.000001147 18 6 0.000001543 -0.000000376 0.000000231 19 6 0.000003447 -0.000000640 -0.000001388 20 6 0.000001714 -0.000000365 -0.000000073 21 6 0.000002465 -0.000000534 -0.000000152 22 6 0.000002677 -0.000000484 -0.000000419 23 6 0.000002581 -0.000000351 -0.000001196 24 6 0.000002050 -0.000000212 -0.000001516 25 6 0.000001416 -0.000000180 -0.000000747 26 6 -0.000001436 0.000000262 0.000000256 27 6 -0.000001660 0.000000413 -0.000000386 28 6 -0.000002443 0.000000629 -0.000000418 29 6 -0.000002770 0.000000597 0.000000228 30 6 -0.000002301 0.000000375 0.000000718 31 6 -0.000001681 0.000000292 0.000000647 32 1 -0.000000566 0.000000332 -0.000001412 33 1 -0.000001172 0.000000163 0.000000555 34 1 -0.000000034 0.000000066 -0.000000422 35 1 -0.000000677 -0.000000036 0.000001207 36 1 0.000001770 -0.000000623 0.000001376 37 1 0.000002584 -0.000000677 0.000000548 38 1 0.000003430 -0.000000740 -0.000000305 39 1 0.000001944 -0.000000175 -0.000001735 40 1 0.000001063 -0.000000118 -0.000000814 41 1 -0.000001488 0.000000469 -0.000000795 42 1 -0.000003250 0.000000696 0.000000204 43 1 -0.000002614 0.000000401 0.000001205 44 1 -0.000000326 -0.000000043 0.000000850 45 1 0.000000281 -0.000000079 0.000000269 46 1 -0.000000698 0.000000146 0.000000131 47 1 -0.000000732 0.000000002 0.000000997 48 1 -0.000001373 0.000000216 0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003548 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000043 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 Trust test= 0.00D+00 RLast= 8.37D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.35940437D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000379 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 3.29416 0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 -0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 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1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.034454D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119135 6.732516 2 9 0 -1.803772 10.940496 2.996055 3 9 0 2.389826 9.349992 -0.061228 4 8 0 1.184742 8.320880 4.460771 5 7 0 1.092983 11.284483 4.951490 6 7 0 2.380362 11.051874 5.318091 7 7 0 2.220249 12.969415 4.100025 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539810 3.964054 12.103405 10 6 0 3.003850 12.093691 4.783389 11 6 0 1.024064 12.419381 4.223707 12 6 0 0.045831 10.324105 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270196 7.079252 3.493594 16 6 0 -1.411892 7.883537 5.839436 17 6 0 -2.157584 7.392677 8.099639 18 6 0 -0.862688 7.023906 7.818928 19 6 0 2.790179 4.486670 11.374267 20 6 0 0.071712 6.376192 8.740875 21 6 0 -0.238647 6.219872 10.101287 22 6 0 0.645793 5.601359 10.966849 23 6 0 1.875802 5.122807 10.486942 24 6 0 2.198798 5.276645 9.130311 25 6 0 1.304632 5.896008 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988596 28 6 0 1.342939 9.736414 0.693249 29 6 0 0.407535 10.602377 0.147272 30 6 0 -0.664470 10.996176 0.941097 31 6 0 -0.760944 10.509902 2.234352 32 1 0 4.070348 12.227336 4.902229 33 1 0 0.090703 12.798654 3.829359 34 1 0 1.032282 7.882793 5.316701 35 1 0 -2.099169 8.953715 4.149173 36 1 0 -2.714833 7.264415 9.016369 37 1 0 -1.179102 6.595643 10.492199 38 1 0 0.396904 5.487937 12.016531 39 1 0 3.148574 4.907459 8.758167 40 1 0 1.552450 6.009482 7.223283 41 1 0 1.997058 8.581104 2.381972 42 1 0 0.521069 10.960456 -0.869283 43 1 0 -1.421842 11.678356 0.572187 44 1 0 -0.907440 10.855144 5.170802 45 1 0 0.181784 9.945577 6.231837 46 1 0 -0.407544 6.442085 3.701684 47 1 0 -2.179268 6.492772 3.644794 48 1 0 -1.228696 7.381413 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669830 4.235446 4.791636 0.000000 5 N 5.390532 3.511871 5.527331 3.005356 0.000000 6 N 6.195256 4.786568 5.642123 3.102068 1.358620 7 N 7.521482 4.639828 5.517699 4.776116 2.198799 8 N 2.566950 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655767 13.353242 9.107037 10.522620 10 C 7.371359 5.257153 5.601358 4.200873 2.081944 11 C 6.333112 3.419194 5.444916 4.108494 1.349967 12 C 3.972754 2.954428 5.855868 2.424920 1.445254 13 C 4.000770 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767843 3.929561 5.584691 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972288 4.316165 17 C 1.712778 6.225655 9.545144 5.027332 5.968516 18 C 2.547732 6.283743 8.836650 4.141416 5.495395 19 C 8.185857 11.530425 12.433130 8.066909 9.504884 20 C 3.980545 7.573194 9.575706 4.831142 6.284405 21 C 4.689026 8.672844 10.953685 6.185118 7.344653 22 C 6.064040 9.901531 11.777622 7.072151 8.287486 23 C 6.766773 10.173405 11.375289 6.857111 8.319873 24 C 6.303005 9.258989 10.055497 5.665711 7.401317 25 C 4.991267 7.934450 9.086666 4.519701 6.333489 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626859 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027777 4.537797 29 C 7.772226 3.622122 2.354021 4.941210 4.900573 30 C 6.839014 2.350311 3.611551 4.792171 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287193 6.308307 5.978223 4.876679 3.123476 33 H 6.261985 2.781400 5.684708 4.652533 2.134586 34 H 4.176944 4.772646 5.737396 0.973540 3.421776 35 H 2.827726 2.316083 6.167299 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089029 6.869036 37 H 4.402768 8.686780 11.475997 6.703904 7.605725 38 H 6.756448 10.767654 12.835866 8.107759 9.165112 39 H 7.133432 9.701814 9.904217 5.828867 7.706015 40 H 4.942602 7.310854 8.057562 3.620669 5.761752 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803280 4.510668 2.595920 5.984756 5.857771 43 H 7.264571 2.562312 4.511242 5.760903 5.065349 44 H 3.722410 2.353768 6.364871 3.362122 2.057698 45 H 3.608896 3.924613 6.695733 2.604274 2.064520 46 H 4.261737 4.762674 5.517310 2.577103 5.221341 47 H 3.561547 4.510444 6.540254 3.914635 5.947737 48 H 4.657978 3.647272 4.821306 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880384 12.119895 7.633397 0.000000 10 C 1.326660 1.359378 6.163304 10.952666 0.000000 11 C 2.215242 1.322381 5.802419 11.828405 2.082995 12 C 2.447473 3.601515 3.330016 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046594 4.215799 14 C 4.649059 5.827250 2.475156 10.053289 5.715104 15 C 5.695357 6.873498 3.149659 10.342604 6.713840 16 C 4.969039 6.487230 1.306935 8.894887 6.191883 17 C 6.459078 8.140168 2.311142 7.761823 7.729001 18 C 5.744222 7.660536 1.378913 6.863048 7.061681 19 C 8.941316 11.189119 6.481600 1.169066 10.067379 20 C 6.237573 8.344116 2.458080 5.399326 7.546451 21 C 7.286042 9.360429 3.740119 4.834659 8.561284 22 C 8.038987 10.194137 4.881402 3.513952 9.270707 23 C 7.881969 10.123270 5.089519 2.593180 9.077238 24 C 6.922373 9.191460 4.239566 3.515750 8.125021 25 C 6.039190 8.263498 2.856004 4.837379 7.312743 26 C 3.643246 4.128039 4.446671 11.409490 4.248030 27 C 3.952119 4.385782 5.226629 11.642116 4.357477 28 C 4.918927 4.777875 6.574989 12.974515 5.004460 29 C 5.552609 4.951067 7.235638 14.029526 5.518917 30 C 5.332183 4.711061 6.699509 13.846437 5.424418 31 C 4.435198 4.291556 5.366327 12.599318 4.814525 32 H 2.100168 2.148738 6.885949 10.973616 1.081388 33 H 3.241929 2.153459 6.144768 12.585958 3.145405 34 H 3.443892 5.363327 2.010191 8.228217 4.680081 35 H 5.082798 5.897934 3.324712 10.952836 6.025154 36 H 7.347320 9.004026 3.354551 7.716394 8.599033 37 H 7.700596 9.645747 4.088898 5.638207 8.961928 38 H 8.930879 11.043919 5.844187 3.493941 10.136592 39 H 7.083650 9.357093 4.875633 3.497670 8.213509 40 H 5.453523 7.657765 2.495829 5.652342 6.713959 41 H 3.856478 4.717923 4.988228 10.872143 4.372494 42 H 6.461341 5.622914 8.310417 15.045035 6.277031 43 H 6.113332 5.232332 7.451140 14.734226 6.123191 44 H 3.296974 3.924174 3.825354 10.739001 4.120956 45 H 2.625371 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047694 2.957849 9.607869 6.689420 47 H 6.661498 7.842824 3.453826 10.519048 7.715660 48 H 5.895607 6.772261 4.157422 11.301406 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910350 2.515285 1.500156 2.483934 17 C 7.100246 4.665224 4.790985 3.907863 4.701207 18 C 6.752526 4.300294 4.268137 3.664741 4.344841 19 C 10.824860 8.918111 8.954650 8.915429 9.236512 20 C 7.604730 5.292655 5.291704 4.925258 5.461591 21 C 8.635641 6.386920 6.566385 6.147952 6.742717 22 C 9.596796 7.465776 7.634574 7.344875 7.855236 23 C 9.653681 7.627993 7.656016 7.542656 7.914032 24 C 8.744909 6.740534 6.597703 6.588672 6.859730 25 C 7.683107 5.526185 5.331795 5.225053 5.556331 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883236 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741536 3.805401 4.755037 4.661642 29 C 4.505434 5.089123 4.347359 5.119208 5.140531 30 C 3.956284 4.385211 3.843009 4.429215 4.714280 31 C 3.284798 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550392 33 H 1.081907 2.836878 3.688180 4.728252 5.888662 34 H 4.666404 2.635005 1.925440 2.499081 3.044800 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605944 5.843114 4.944191 5.711594 37 H 8.835376 6.575813 6.874484 6.320230 7.015886 38 H 10.448270 8.352274 8.609773 8.280079 8.829041 39 H 9.027947 7.177380 6.926029 7.062039 7.208186 40 H 7.096721 4.991543 4.581049 4.591886 4.798158 41 H 4.367044 3.856999 2.731054 3.843269 3.763802 42 H 5.321655 6.136786 5.430822 6.169833 6.107951 43 H 4.457036 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170815 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735016 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723098 3.010712 2.499012 3.714601 1.404093 22 C 5.977690 4.391884 3.769425 2.450901 2.425881 23 C 6.326917 5.207661 4.269871 1.424115 2.806148 24 C 5.537403 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716283 1.403406 26 C 3.852337 6.212165 5.755862 10.343489 6.781645 27 C 4.873577 7.236566 6.587199 10.638899 7.431945 28 C 6.124172 8.520644 7.937115 11.989098 8.813137 29 C 6.565298 8.951098 8.559979 13.004780 9.582454 30 C 5.851571 8.152259 7.944985 12.773383 9.095205 31 C 4.507566 6.787436 6.584072 11.507730 7.753432 32 H 7.057046 8.507908 7.740650 10.170744 8.059788 33 H 5.518748 7.246701 7.083314 11.545644 8.085256 34 H 2.499448 4.261479 3.254188 7.163656 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937629 37 H 4.833329 2.705001 2.725785 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672603 3.409497 39 H 6.178502 5.896210 4.631602 2.673854 3.409481 40 H 3.770204 4.055316 2.686399 4.591471 2.151778 41 H 4.905262 7.166947 6.337468 9.912356 7.000303 42 H 7.629593 10.017275 9.638269 14.034362 10.657042 43 H 6.491892 8.693152 8.630864 13.643548 9.852467 44 H 3.087393 4.704214 4.657571 9.628751 5.810781 45 H 2.635487 3.934288 3.485103 7.940276 4.364389 46 H 2.767035 4.827865 4.182985 8.539181 5.062359 47 H 2.709160 4.544881 4.408954 9.405563 5.572302 48 H 3.437284 5.731459 5.399260 10.211817 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426961 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126252 9.080036 7.953351 6.729251 27 C 8.786544 9.710290 9.469293 8.228962 7.124395 28 C 10.167529 11.096466 10.839084 9.581547 8.497250 29 C 10.895243 11.921837 11.793654 10.595614 9.433061 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975846 10.115790 10.201885 9.148841 7.875294 32 H 9.038101 9.613052 9.299430 8.348142 7.687470 33 H 9.095379 10.151500 10.316425 9.440592 8.298576 34 H 5.222339 6.105611 5.921186 4.764073 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226575 5.274750 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873355 3.397385 2.142795 1.084555 41 H 8.376253 9.187215 8.812778 7.516663 6.511049 42 H 11.975129 12.993441 12.840456 11.623784 10.480673 43 H 11.045303 12.216956 12.334992 11.284166 10.008605 44 H 6.800200 7.975523 8.298643 7.513061 6.253808 45 H 5.387976 6.442661 6.650919 5.853924 4.671859 46 H 6.405686 7.389111 7.279690 6.133617 4.911919 47 H 6.747354 7.898613 8.070650 7.123014 5.823595 48 H 7.807942 8.906283 8.912278 7.802884 6.527035 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720221 2.393700 1.385019 32 H 5.137270 5.033450 5.599907 6.218223 6.294824 33 H 3.331190 4.159327 4.558573 4.299044 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940053 5.001686 4.064697 36 H 7.256385 8.307047 9.583872 9.977578 9.129077 37 H 8.385500 9.232231 10.594553 11.206643 10.528679 38 H 10.114414 10.744327 12.131003 12.924276 12.415009 39 H 8.172409 8.265989 9.571939 10.681427 10.616890 40 H 5.888071 6.165053 7.521652 8.513251 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367960 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697799 5.624835 5.984402 5.466739 48 H 2.673780 3.133151 3.901838 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780011 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317582 5.221537 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768309 9.359242 8.087268 5.301962 5.188678 37 H 9.148132 9.514224 9.191474 5.773453 6.829422 38 H 11.056752 10.465514 10.980443 7.143302 8.951945 39 H 9.446261 8.324573 9.793604 5.017469 8.071792 40 H 7.105983 7.098508 7.729701 2.723036 5.608296 41 H 3.368773 4.893387 4.849418 3.167186 4.476708 42 H 3.388084 6.892947 5.063736 6.928185 6.006460 43 H 2.136554 7.015324 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465639 45 H 4.145731 4.700554 3.730985 2.411617 3.244076 46 H 4.338788 7.413632 6.377344 2.599426 3.061066 47 H 4.487574 8.574617 6.704549 3.878336 2.513375 48 H 3.170201 7.589855 5.745140 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232442 0.000000 38 H 4.673302 2.456501 0.000000 39 H 6.324670 4.958389 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244652 7.448323 5.499928 42 H 11.038927 12.289242 14.000289 11.671776 9.542825 43 H 9.615555 11.148970 13.137812 11.564774 9.231447 44 H 5.563128 6.821614 8.796149 8.043345 5.808974 45 H 4.830387 5.587911 7.306128 6.369209 4.284220 46 H 5.851981 6.835933 8.407985 6.369385 4.053440 47 H 5.453080 6.920829 8.816594 7.552861 5.192771 48 H 6.739347 8.086654 9.892515 8.071561 5.697267 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469728 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493977 6.183937 4.677958 4.361586 47 H 4.837101 6.901370 6.074939 4.793385 4.918254 48 H 3.442178 5.181586 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849424433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000001 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 874. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1349 257. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000645 -0.000000423 0.000001551 2 9 -0.000001337 0.000000060 0.000001252 3 9 -0.000002725 0.000000744 -0.000000915 4 8 -0.000000475 0.000000158 -0.000000418 5 7 -0.000000453 0.000000131 -0.000000094 6 7 -0.000000297 0.000000216 -0.000000776 7 7 -0.000001054 0.000000278 -0.000000435 8 7 0.000000673 -0.000000165 0.000000182 9 7 0.000003626 -0.000000514 -0.000002007 10 6 -0.000000514 0.000000240 -0.000000850 11 6 -0.000000952 0.000000189 0.000000054 12 6 -0.000000262 0.000000046 0.000000401 13 6 -0.000000695 0.000000091 0.000000238 14 6 -0.000000443 0.000000038 0.000000723 15 6 -0.000000870 0.000000074 0.000000603 16 6 0.000000231 -0.000000173 0.000000747 17 6 0.000001307 -0.000000440 0.000001126 18 6 0.000001215 -0.000000353 0.000000409 19 6 0.000002782 -0.000000191 -0.000002001 20 6 0.000001757 -0.000000392 -0.000000111 21 6 0.000002442 -0.000000584 0.000000134 22 6 0.000003095 -0.000000672 -0.000000517 23 6 0.000002843 -0.000000541 -0.000000977 24 6 0.000002016 -0.000000305 -0.000001019 25 6 0.000001632 -0.000000257 -0.000000727 26 6 -0.000001426 0.000000344 0.000000213 27 6 -0.000001731 0.000000454 -0.000000382 28 6 -0.000002388 0.000000619 -0.000000352 29 6 -0.000002746 0.000000584 0.000000217 30 6 -0.000002386 0.000000431 0.000000752 31 6 -0.000001738 0.000000266 0.000000792 32 1 -0.000000555 0.000000354 -0.000001386 33 1 -0.000001069 0.000000148 0.000000622 34 1 -0.000000005 0.000000082 -0.000000413 35 1 -0.000000649 -0.000000053 0.000001237 36 1 0.000001821 -0.000000622 0.000001324 37 1 0.000002591 -0.000000664 0.000000517 38 1 0.000003406 -0.000000693 -0.000000437 39 1 0.000001805 -0.000000116 -0.000001760 40 1 0.000001052 -0.000000094 -0.000000901 41 1 -0.000001496 0.000000454 -0.000000789 42 1 -0.000003249 0.000000711 0.000000163 43 1 -0.000002601 0.000000392 0.000001197 44 1 -0.000000312 -0.000000086 0.000000858 45 1 0.000000253 -0.000000106 0.000000189 46 1 -0.000000685 0.000000125 0.000000126 47 1 -0.000000708 0.000000009 0.000000989 48 1 -0.000001371 0.000000203 0.000000649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003626 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000523 RMS 0.000000044 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 4.37D-11 DEPred=-1.03D-12 R=-4.22D+01 Trust test=-4.22D+01 RLast= 9.56D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.31236298D-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= 1.66728371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000406 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 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D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.036388D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119138 6.732518 2 9 0 -1.803776 10.940491 2.996050 3 9 0 2.389831 9.349994 -0.061224 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092980 11.284485 4.951488 6 7 0 2.380358 11.051877 5.318093 7 7 0 2.220247 12.969416 4.100023 8 7 0 -0.463666 7.306940 6.529714 9 7 0 3.539809 3.964045 12.103399 10 6 0 3.003848 12.093694 4.783390 11 6 0 1.024063 12.419382 4.223703 12 6 0 0.045828 10.324108 5.215890 13 6 0 0.056653 9.131727 4.223251 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270194 7.079251 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392682 8.099642 18 6 0 -0.862687 7.023908 7.818929 19 6 0 2.790178 4.486663 11.374264 20 6 0 0.071713 6.376193 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645796 5.601360 10.966850 23 6 0 1.875801 5.122803 10.486941 24 6 0 2.198796 5.276639 9.130309 25 6 0 1.304630 5.896004 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988598 28 6 0 1.342941 9.736415 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070345 12.227339 4.902233 33 1 0 0.090702 12.798654 3.829353 34 1 0 1.032282 7.882798 5.316704 35 1 0 -2.099169 8.953714 4.149173 36 1 0 -2.714831 7.264420 9.016372 37 1 0 -1.179097 6.595650 10.492202 38 1 0 0.396908 5.487940 12.016532 39 1 0 3.148570 4.907450 8.758163 40 1 0 1.552447 6.009476 7.223281 41 1 0 1.997060 8.581107 2.381976 42 1 0 0.521072 10.960454 -0.869284 43 1 0 -1.421842 11.678350 0.572183 44 1 0 -0.907443 10.855146 5.170799 45 1 0 0.181779 9.945581 6.231837 46 1 0 -0.407541 6.442086 3.701686 47 1 0 -2.179266 6.492770 3.644796 48 1 0 -1.228694 7.381411 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235446 4.791635 0.000000 5 N 5.390530 3.511874 5.527329 3.005355 0.000000 6 N 6.195252 4.786571 5.642123 3.102067 1.358620 7 N 7.521481 4.639833 5.517694 4.776114 2.198799 8 N 2.566950 5.242649 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353237 9.107036 10.522625 10 C 7.371356 5.257157 5.601356 4.200872 2.081944 11 C 6.333111 3.419199 5.444912 4.108492 1.349967 12 C 3.972752 2.954429 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972287 4.316165 17 C 1.712778 6.225655 9.545144 5.027331 5.968514 18 C 2.547732 6.283744 8.836649 4.141415 5.495395 19 C 8.185856 11.530428 12.433126 8.066908 9.504888 20 C 3.980545 7.573196 9.575705 4.831142 6.284407 21 C 4.689027 8.672846 10.953683 6.185116 7.344654 22 C 6.064040 9.901534 11.777619 7.072149 8.287488 23 C 6.766773 10.173407 11.375286 6.857110 8.319878 24 C 6.303004 9.258992 10.055495 5.665711 7.401323 25 C 4.991266 7.934452 9.086665 4.519701 6.333495 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772226 3.622122 2.354021 4.941210 4.900572 30 C 6.839014 2.350311 3.611551 4.792171 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287189 6.308312 5.978223 4.876678 3.123476 33 H 6.261986 2.781404 5.684702 4.652531 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827726 2.316082 6.167301 3.358816 4.033116 36 H 2.444855 7.112510 10.621202 6.089028 6.869034 37 H 4.402769 8.686781 11.475995 6.703902 7.605723 38 H 6.756448 10.767656 12.835863 8.107757 9.165113 39 H 7.133432 9.701817 9.904215 5.828868 7.706024 40 H 4.942602 7.310856 8.057560 3.620670 5.761759 41 H 6.559473 4.515544 2.591270 2.246993 3.837709 42 H 8.803281 4.510667 2.595920 5.984756 5.857769 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722409 2.353769 6.364869 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762672 5.517310 2.577103 5.221341 47 H 3.561550 4.510442 6.540256 3.914635 5.947736 48 H 4.657980 3.647269 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880388 12.119899 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952669 0.000000 11 C 2.215242 1.322381 5.802421 11.828411 2.082996 12 C 2.447473 3.601515 3.330018 10.004803 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342599 6.713839 16 C 4.969038 6.487230 1.306935 8.894885 6.191882 17 C 6.459074 8.140166 2.311142 7.761823 7.728998 18 C 5.744220 7.660536 1.378913 6.863047 7.061680 19 C 8.941319 11.189123 6.481599 1.169066 10.067382 20 C 6.237572 8.344118 2.458080 5.399325 7.546451 21 C 7.286040 9.360429 3.740119 4.834659 8.561281 22 C 8.038986 10.194138 4.881402 3.513952 9.270706 23 C 7.881972 10.123274 5.089519 2.593180 9.077240 24 C 6.922379 9.191466 4.239566 3.515748 8.125026 25 C 6.039194 8.263503 2.856004 4.837378 7.312747 26 C 3.643246 4.128039 4.446671 11.409490 4.248030 27 C 3.952118 4.385779 5.226629 11.642113 4.357476 28 C 4.918926 4.777871 6.574989 12.974512 5.004459 29 C 5.552609 4.951065 7.235638 14.029524 5.518918 30 C 5.332185 4.711062 6.699509 13.846437 5.424421 31 C 4.435200 4.291558 5.366328 12.599318 4.814528 32 H 2.100168 2.148739 6.885948 10.973618 1.081388 33 H 3.241929 2.153459 6.144770 12.585964 3.145405 34 H 3.443890 5.363325 2.010191 8.228216 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347316 9.004024 3.354551 7.716393 8.599029 37 H 7.700590 9.645745 4.088898 5.638207 8.961922 38 H 8.930876 11.043919 5.844187 3.493941 10.136590 39 H 7.083659 9.357101 4.875632 3.497669 8.213517 40 H 5.453530 7.657771 2.495828 5.652340 6.713966 41 H 3.856476 4.717918 4.988227 10.872139 4.372491 42 H 6.461342 5.622912 8.310417 15.045032 6.277032 43 H 6.113334 5.232334 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825357 10.739007 4.120956 45 H 2.625370 4.224163 2.732720 9.029417 3.830986 46 H 5.624530 7.047693 2.957848 9.607863 6.689419 47 H 6.661498 7.842824 3.453825 10.519042 7.715660 48 H 5.895608 6.772261 4.157422 11.301401 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100246 4.665223 4.790984 3.907863 4.701209 18 C 6.752527 4.300295 4.268137 3.664741 4.344841 19 C 10.824865 8.918115 8.954651 8.915427 9.236507 20 C 7.604732 5.292658 5.291704 4.925257 5.461589 21 C 8.635643 6.386921 6.566385 6.147953 6.742717 22 C 9.596798 7.465778 7.634574 7.344875 7.855235 23 C 9.653687 7.627997 7.656016 7.542655 7.914029 24 C 8.744916 6.740541 6.597704 6.588671 6.859726 25 C 7.683112 5.526190 5.331797 5.225053 5.556328 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606133 3.647279 28 C 4.445682 4.741535 3.805402 4.755038 4.661644 29 C 4.505431 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888662 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605942 5.843113 4.944191 5.711596 37 H 8.835375 6.575813 6.874483 6.320230 7.015887 38 H 10.448272 8.352275 8.609773 8.280079 8.829040 39 H 9.027956 7.177387 6.926031 7.062038 7.208181 40 H 7.096728 4.991549 4.581052 4.591885 4.798153 41 H 4.367040 3.856998 2.731054 3.843269 3.763804 42 H 5.321652 6.136785 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693982 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806148 24 C 5.537402 4.951560 3.761029 2.451352 2.425935 25 C 4.153571 3.775847 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343489 6.781645 27 C 4.873577 7.236566 6.587199 10.638897 7.431944 28 C 6.124172 8.520644 7.937114 11.989095 8.813136 29 C 6.565299 8.951099 8.559979 13.004778 9.582454 30 C 5.851572 8.152259 7.944985 12.773383 9.095205 31 C 4.507567 6.787436 6.584073 11.507731 7.753433 32 H 7.057045 8.507903 7.740647 10.170746 8.059786 33 H 5.518750 7.246702 7.083316 11.545650 8.085260 34 H 2.499448 4.261478 3.254187 7.163655 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218592 6.601568 2.937629 37 H 4.833329 2.705003 2.725786 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896209 4.631602 2.673853 3.409480 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912353 7.000301 42 H 7.629593 10.017276 9.638269 14.034360 10.657041 43 H 6.491892 8.693153 8.630864 13.643549 9.852468 44 H 3.087394 4.704214 4.657573 9.628756 5.810784 45 H 2.635486 3.934286 3.485104 7.940282 4.364393 46 H 2.767035 4.827866 4.182985 8.539176 5.062357 47 H 2.709160 4.544883 4.408954 9.405557 5.572300 48 H 3.437284 5.731460 5.399260 10.211813 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126252 9.080037 7.953352 6.729251 27 C 8.786543 9.710289 9.469291 8.228961 7.124394 28 C 10.167528 11.096464 10.839082 9.581546 8.497250 29 C 10.895242 11.921837 11.793653 10.595614 9.433061 30 C 10.339414 11.460217 11.492285 10.391082 9.145837 31 C 8.975846 10.115791 10.201886 9.148843 7.875295 32 H 9.038096 9.613049 9.299431 8.348147 7.687473 33 H 9.095382 10.151504 10.316431 9.440599 8.298581 34 H 5.222337 6.105610 5.921185 4.764073 3.572307 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142795 1.084555 41 H 8.376250 9.187212 8.812776 7.516662 6.511048 42 H 11.975128 12.993440 12.840455 11.623784 10.480672 43 H 11.045305 12.216957 12.334993 11.284168 10.008606 44 H 6.800203 7.975527 8.298648 7.513067 6.253814 45 H 5.387977 6.442664 6.650925 5.853932 4.671866 46 H 6.405686 7.389109 7.279686 6.133612 4.911915 47 H 6.747354 7.898611 8.070646 7.123008 5.823590 48 H 7.807942 8.906281 8.912275 7.802880 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137271 5.033450 5.599907 6.218225 6.294828 33 H 3.331188 4.159323 4.558569 4.299040 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129078 37 H 8.385499 9.232230 10.594552 11.206643 10.528680 38 H 10.114413 10.744325 12.131001 12.924275 12.415009 39 H 8.172410 8.265989 9.571938 10.681427 10.616891 40 H 5.888072 6.165053 7.521652 8.513251 8.321522 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367960 3.681516 4.792440 5.532290 5.331659 47 H 4.013161 4.697800 5.624837 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317579 5.221536 0.000000 35 H 2.806974 7.024716 4.436371 3.509413 0.000000 36 H 7.768309 9.359237 8.087270 5.301961 5.188678 37 H 9.148132 9.514217 9.191475 5.773450 6.829423 38 H 11.056752 10.465509 10.980446 7.143300 8.951945 39 H 9.446263 8.324581 9.793612 5.017470 8.071791 40 H 7.105985 7.098514 7.729708 2.723038 5.608295 41 H 3.368773 4.893385 4.849413 3.167185 4.476708 42 H 3.388084 6.892948 5.063732 6.928185 6.006461 43 H 2.136554 7.015329 3.761918 6.552818 4.547227 44 H 2.960302 5.170437 2.563785 3.552278 2.465639 45 H 4.145731 4.700554 3.730985 2.411617 3.244074 46 H 4.338788 7.413632 6.377344 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170200 7.589856 5.745140 3.689991 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933408 10.244649 7.448321 5.499927 42 H 11.038927 12.289241 14.000288 11.671775 9.542825 43 H 9.615556 11.148971 13.137814 11.564775 9.231448 44 H 5.563128 6.821616 8.796152 8.043352 5.808981 45 H 4.830384 5.587910 7.306130 6.369218 4.284228 46 H 5.851982 6.835933 8.407983 6.369379 4.053435 47 H 5.453082 6.920831 8.816593 7.552854 5.192765 48 H 6.739348 8.086655 9.892514 8.071556 5.697263 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469728 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074939 4.793385 4.918254 48 H 3.442180 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849951396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 0.000001 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 1275 225. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000801 -0.000000437 0.000001579 2 9 -0.000001398 0.000000144 0.000001331 3 9 -0.000002720 0.000000780 -0.000000921 4 8 -0.000000465 0.000000215 -0.000000474 5 7 -0.000000362 0.000000103 -0.000000022 6 7 -0.000000295 0.000000164 -0.000000688 7 7 -0.000000929 0.000000404 -0.000000472 8 7 0.000000707 -0.000000203 0.000000174 9 7 0.000003551 -0.000000473 -0.000002054 10 6 -0.000000700 0.000000213 -0.000000881 11 6 -0.000000925 0.000000109 0.000000173 12 6 -0.000000242 -0.000000012 0.000000262 13 6 -0.000000588 0.000000163 0.000000124 14 6 -0.000000509 -0.000000046 0.000000760 15 6 -0.000000812 0.000000111 0.000000625 16 6 0.000000062 -0.000000104 0.000000734 17 6 0.000001323 -0.000000484 0.000001011 18 6 0.000001033 -0.000000290 0.000000556 19 6 0.000003255 -0.000000513 -0.000001561 20 6 0.000001789 -0.000000388 -0.000000071 21 6 0.000002398 -0.000000557 0.000000087 22 6 0.000002903 -0.000000575 -0.000000498 23 6 0.000002683 -0.000000400 -0.000001189 24 6 0.000002004 -0.000000251 -0.000001239 25 6 0.000001682 -0.000000301 -0.000000767 26 6 -0.000001283 0.000000193 0.000000131 27 6 -0.000001787 0.000000468 -0.000000307 28 6 -0.000002390 0.000000512 -0.000000243 29 6 -0.000002710 0.000000613 0.000000110 30 6 -0.000002427 0.000000431 0.000000783 31 6 -0.000001693 0.000000232 0.000000790 32 1 -0.000000533 0.000000359 -0.000001424 33 1 -0.000001178 0.000000185 0.000000537 34 1 -0.000000040 0.000000045 -0.000000381 35 1 -0.000000679 -0.000000043 0.000001221 36 1 0.000001868 -0.000000621 0.000001282 37 1 0.000002563 -0.000000660 0.000000514 38 1 0.000003393 -0.000000713 -0.000000346 39 1 0.000001875 -0.000000136 -0.000001763 40 1 0.000001032 -0.000000085 -0.000000894 41 1 -0.000001517 0.000000502 -0.000000827 42 1 -0.000003249 0.000000714 0.000000157 43 1 -0.000002629 0.000000418 0.000001186 44 1 -0.000000333 -0.000000047 0.000000853 45 1 0.000000275 -0.000000090 0.000000273 46 1 -0.000000688 0.000000139 0.000000137 47 1 -0.000000742 -0.000000005 0.000001003 48 1 -0.000001373 0.000000215 0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003551 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000029 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -7.73D-11 DEPred=-1.04D-12 R= 7.46D+01 Trust test= 7.46D+01 RLast= 1.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-7.14392249D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000348 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 -0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 0.00000 0.00000 -0.00000 -0.00000 1.92616 A23 1.86419 -0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 -0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 -0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 -0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 -0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 -0.00000 0.00000 -0.00000 -0.00000 1.98707 A40 2.13953 0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 0.00000 0.00000 -0.00000 -0.00000 2.10245 A44 2.24841 -0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A57 2.09630 -0.00000 0.00000 -0.00000 -0.00000 2.09630 A58 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A59 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08829 A60 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 -0.00000 0.00000 0.00000 0.00000 2.11048 A64 2.08014 -0.00000 0.00000 -0.00000 -0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A68 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A77 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A78 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A79 2.12053 0.00000 0.00000 0.00000 0.00000 2.12053 A80 2.08295 0.00000 0.00000 -0.00000 -0.00000 2.08295 A81 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A82 2.05418 -0.00000 0.00000 -0.00000 -0.00000 2.05418 A83 2.15122 -0.00000 0.00000 0.00000 0.00000 2.15122 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14226 0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12077 -0.00000 0.00000 -0.00000 -0.00000 -3.12078 D5 1.21597 -0.00000 0.00000 0.00000 0.00000 1.21597 D6 -0.88240 0.00000 0.00000 0.00000 0.00000 -0.88239 D7 -2.97685 0.00000 0.00000 0.00000 0.00000 -2.97685 D8 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D9 3.04117 -0.00000 0.00000 -0.00000 -0.00000 3.04117 D10 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D11 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D12 -3.03408 0.00000 0.00000 0.00000 0.00000 -3.03408 D13 0.12438 -0.00000 0.00000 -0.00000 -0.00000 0.12438 D14 -1.35391 -0.00000 0.00000 0.00000 0.00000 -1.35391 D15 2.79310 -0.00000 0.00000 0.00000 0.00000 2.79310 D16 0.75410 0.00000 0.00000 0.00000 0.00000 0.75411 D17 1.65459 -0.00000 0.00000 0.00000 0.00000 1.65460 D18 -0.48158 -0.00000 0.00000 0.00000 0.00000 -0.48158 D19 -2.52057 0.00000 0.00000 0.00000 0.00000 -2.52057 D20 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D21 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D22 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D23 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D24 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D25 3.13274 0.00000 0.00000 0.00000 0.00000 3.13275 D26 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D27 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D28 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D29 -3.14095 0.00000 0.00000 0.00000 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0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D86 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D87 -3.12735 0.00000 0.00000 -0.00000 -0.00000 -3.12735 D88 0.00890 0.00000 0.00000 0.00000 0.00000 0.00890 D89 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D90 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D91 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D92 -3.13587 -0.00000 0.00000 -0.00000 -0.00000 -3.13587 D93 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D98 -3.13541 -0.00000 0.00000 -0.00000 -0.00000 -3.13541 D99 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D100 0.00433 -0.00000 0.00000 0.00000 0.00000 0.00433 D101 -3.12288 0.00000 0.00000 -0.00000 -0.00000 -3.12288 D102 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 D103 -0.00629 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-0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.164976D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119137 6.732516 2 9 0 -1.803772 10.940495 2.996054 3 9 0 2.389827 9.349992 -0.061227 4 8 0 1.184742 8.320881 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051874 5.318093 7 7 0 2.220249 12.969415 4.100026 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539811 3.964054 12.103403 10 6 0 3.003850 12.093691 4.783391 11 6 0 1.024065 12.419381 4.223707 12 6 0 0.045830 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303654 4.407636 15 6 0 -1.270195 7.079251 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157584 7.392679 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790180 4.486670 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219872 10.101287 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875802 5.122807 10.486941 24 6 0 2.198798 5.276645 9.130310 25 6 0 1.304631 5.896008 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988597 28 6 0 1.342939 9.736414 0.693250 29 6 0 0.407535 10.602376 0.147272 30 6 0 -0.664470 10.996175 0.941097 31 6 0 -0.760945 10.509901 2.234352 32 1 0 4.070347 12.227336 4.902231 33 1 0 0.090703 12.798654 3.829358 34 1 0 1.032281 7.882794 5.316702 35 1 0 -2.099169 8.953714 4.149172 36 1 0 -2.714832 7.264418 9.016370 37 1 0 -1.179102 6.595643 10.492200 38 1 0 0.396906 5.487937 12.016531 39 1 0 3.148574 4.907459 8.758165 40 1 0 1.552449 6.009481 7.223282 41 1 0 1.997058 8.581104 2.381973 42 1 0 0.521069 10.960455 -0.869284 43 1 0 -1.421842 11.678355 0.572187 44 1 0 -0.907441 10.855144 5.170801 45 1 0 0.181782 9.945578 6.231837 46 1 0 -0.407543 6.442085 3.701685 47 1 0 -2.179267 6.492771 3.644794 48 1 0 -1.228695 7.381412 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390531 3.511872 5.527331 3.005355 0.000000 6 N 6.195253 4.786569 5.642125 3.102068 1.358620 7 N 7.521481 4.639829 5.517699 4.776115 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655766 13.353240 9.107036 10.522619 10 C 7.371357 5.257154 5.601359 4.200873 2.081944 11 C 6.333110 3.419195 5.444916 4.108494 1.349967 12 C 3.972753 2.954428 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883449 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442615 3.834663 15 C 3.767844 3.929562 5.584691 2.916127 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316164 17 C 1.712778 6.225654 9.545144 5.027332 5.968515 18 C 2.547732 6.283743 8.836650 4.141416 5.495395 19 C 8.185857 11.530425 12.433128 8.066908 9.504882 20 C 3.980545 7.573194 9.575706 4.831142 6.284405 21 C 4.689027 8.672845 10.953685 6.185118 7.344653 22 C 6.064040 9.901532 11.777621 7.072150 8.287486 23 C 6.766773 10.173404 11.375288 6.857110 8.319872 24 C 6.303004 9.258989 10.055496 5.665710 7.401316 25 C 4.991267 7.934450 9.086665 4.519700 6.333489 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550393 4.080994 1.347045 4.027777 4.537798 29 C 7.772226 3.622122 2.354021 4.941210 4.900574 30 C 6.839014 2.350311 3.611551 4.792171 4.388054 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287191 6.308308 5.978225 4.876679 3.123476 33 H 6.261984 2.781400 5.684706 4.652532 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421776 35 H 2.827727 2.316083 6.167299 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089029 6.869034 37 H 4.402769 8.686780 11.475997 6.703904 7.605725 38 H 6.756448 10.767654 12.835865 8.107758 9.165111 39 H 7.133432 9.701814 9.904215 5.828866 7.706015 40 H 4.942602 7.310853 8.057561 3.620668 5.761752 41 H 6.559473 4.515544 2.591270 2.246993 3.837711 42 H 8.803280 4.510668 2.595920 5.984756 5.857771 43 H 7.264571 2.562312 4.511242 5.760903 5.065350 44 H 3.722409 2.353767 6.364870 3.362122 2.057698 45 H 3.608893 3.924612 6.695733 2.604274 2.064520 46 H 4.261738 4.762674 5.517310 2.577103 5.221341 47 H 3.561549 4.510445 6.540254 3.914635 5.947737 48 H 4.657979 3.647272 4.821306 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880382 12.119893 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952663 0.000000 11 C 2.215242 1.322381 5.802419 11.828404 2.082995 12 C 2.447473 3.601515 3.330016 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695356 6.873499 3.149658 10.342602 6.713840 16 C 4.969038 6.487229 1.306935 8.894886 6.191882 17 C 6.459076 8.140167 2.311142 7.761823 7.728999 18 C 5.744221 7.660535 1.378913 6.863048 7.061680 19 C 8.941314 11.189117 6.481600 1.169066 10.067376 20 C 6.237571 8.344116 2.458080 5.399326 7.546450 21 C 7.286040 9.360428 3.740119 4.834658 8.561282 22 C 8.038985 10.194136 4.881402 3.513952 9.270704 23 C 7.881967 10.123269 5.089519 2.593180 9.077236 24 C 6.922372 9.191459 4.239566 3.515749 8.125019 25 C 6.039189 8.263498 2.856004 4.837379 7.312742 26 C 3.643246 4.128040 4.446671 11.409489 4.248031 27 C 3.952120 4.385782 5.226629 11.642114 4.357478 28 C 4.918928 4.777875 6.574989 12.974513 5.004461 29 C 5.552610 4.951068 7.235638 14.029524 5.518919 30 C 5.332184 4.711063 6.699509 13.846436 5.424420 31 C 4.435199 4.291557 5.366327 12.599317 4.814526 32 H 2.100168 2.148738 6.885949 10.973612 1.081388 33 H 3.241929 2.153459 6.144768 12.585957 3.145405 34 H 3.443891 5.363327 2.010191 8.228216 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347317 9.004024 3.354551 7.716394 8.599030 37 H 7.700594 9.645746 4.088898 5.638207 8.961926 38 H 8.930876 11.043918 5.844187 3.493941 10.136590 39 H 7.083649 9.357092 4.875633 3.497670 8.213508 40 H 5.453522 7.657764 2.495828 5.652341 6.713959 41 H 3.856478 4.717922 4.988228 10.872141 4.372494 42 H 6.461342 5.622915 8.310417 15.045033 6.277033 43 H 6.113334 5.232333 7.451140 14.734225 6.123193 44 H 3.296974 3.924174 3.825354 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047694 2.957848 9.607867 6.689420 47 H 6.661498 7.842824 3.453825 10.519046 7.715660 48 H 5.895608 6.772262 4.157422 11.301404 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790985 3.907863 4.701208 18 C 6.752525 4.300294 4.268137 3.664742 4.344841 19 C 10.824858 8.918110 8.954649 8.915428 9.236510 20 C 7.604729 5.292655 5.291704 4.925258 5.461590 21 C 8.635641 6.386920 6.566385 6.147953 6.742717 22 C 9.596795 7.465776 7.634573 7.344875 7.855236 23 C 9.653681 7.627993 7.656015 7.542655 7.914031 24 C 8.744909 6.740535 6.597702 6.588671 6.859728 25 C 7.683107 5.526185 5.331795 5.225053 5.556330 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883236 3.605630 2.533142 3.606132 3.647278 28 C 4.445685 4.741535 3.805401 4.755037 4.661643 29 C 4.505434 5.089123 4.347359 5.119208 5.140531 30 C 3.956285 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970107 5.605942 5.843113 4.944191 5.711595 37 H 8.835376 6.575814 6.874485 6.320231 7.015886 38 H 10.448270 8.352274 8.609773 8.280079 8.829040 39 H 9.027947 7.177380 6.926028 7.062038 7.208184 40 H 7.096721 4.991543 4.581049 4.591885 4.798156 41 H 4.367043 3.856999 2.731054 3.843269 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107952 43 H 4.457037 5.054903 4.690578 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170815 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806148 24 C 5.537403 4.951561 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638898 7.431944 28 C 6.124172 8.520644 7.937114 11.989096 8.813137 29 C 6.565298 8.951098 8.559979 13.004778 9.582454 30 C 5.851571 8.152258 7.944985 12.773382 9.095205 31 C 4.507566 6.787435 6.584072 11.507729 7.753432 32 H 7.057045 8.507906 7.740649 10.170741 8.059786 33 H 5.518748 7.246700 7.083314 11.545644 8.085256 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695620 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833330 2.705002 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912354 7.000303 42 H 7.629593 10.017275 9.638269 14.034360 10.657042 43 H 6.491891 8.693152 8.630864 13.643547 9.852467 44 H 3.087393 4.704213 4.657571 9.628751 5.810781 45 H 2.635486 3.934287 3.485103 7.940276 4.364390 46 H 2.767035 4.827865 4.182985 8.539179 5.062358 47 H 2.709160 4.544882 4.408954 9.405561 5.572301 48 H 3.437284 5.731460 5.399260 10.211815 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076065 9.126251 9.080036 7.953350 6.729250 27 C 8.786544 9.710289 9.469292 8.228961 7.124394 28 C 10.167529 11.096465 10.839082 9.581546 8.497250 29 C 10.895243 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391080 9.145836 31 C 8.975846 10.115790 10.201885 9.148841 7.875293 32 H 9.038098 9.613049 9.299427 8.348141 7.687469 33 H 9.095380 10.151500 10.316425 9.440592 8.298576 34 H 5.222339 6.105611 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376252 9.187214 8.812777 7.516662 6.511048 42 H 11.975129 12.993441 12.840455 11.623784 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800200 7.975523 8.298643 7.513061 6.253808 45 H 5.387976 6.442661 6.650919 5.853925 4.671860 46 H 6.405686 7.389110 7.279688 6.133615 4.911918 47 H 6.747354 7.898612 8.070648 7.123012 5.823593 48 H 7.807942 8.906282 8.912277 7.802882 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137271 5.033451 5.599909 6.218225 6.294826 33 H 3.331189 4.159326 4.558572 4.299044 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385500 9.232231 10.594553 11.206644 10.528680 38 H 10.114413 10.744326 12.131003 12.924276 12.415009 39 H 8.172408 8.265988 9.571938 10.681426 10.616889 40 H 5.888070 6.165052 7.521652 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162338 5.134611 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367960 3.681515 4.792439 5.532290 5.331660 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901838 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429247 5.317582 5.221536 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768308 9.359239 8.087267 5.301962 5.188678 37 H 9.148132 9.514222 9.191475 5.773452 6.829424 38 H 11.056752 10.465511 10.980443 7.143301 8.951946 39 H 9.446260 8.324572 9.793604 5.017468 8.071791 40 H 7.105983 7.098507 7.729701 2.723035 5.608295 41 H 3.368773 4.893387 4.849416 3.167186 4.476707 42 H 3.388084 6.892949 5.063736 6.928185 6.006459 43 H 2.136554 7.015327 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411618 3.244076 46 H 4.338789 7.413632 6.377344 2.599426 3.061066 47 H 4.487574 8.574617 6.704550 3.878335 2.513375 48 H 3.170201 7.589855 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448321 5.499927 42 H 11.038926 12.289242 14.000288 11.671774 9.542825 43 H 9.615555 11.148970 13.137813 11.564773 9.231446 44 H 5.563127 6.821615 8.796149 8.043345 5.808974 45 H 4.830385 5.587911 7.306128 6.369209 4.284220 46 H 5.851982 6.835933 8.407984 6.369383 4.053438 47 H 5.453081 6.920829 8.816594 7.552858 5.192769 48 H 6.739348 8.086655 9.892515 8.071559 5.697265 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469728 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493977 6.183937 4.677958 4.361586 47 H 4.837101 6.901371 6.074939 4.793385 4.918254 48 H 3.442178 5.181587 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850132586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2546. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3127 1622. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 935. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2497 545. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000759 -0.000000485 0.000001607 2 9 -0.000001338 0.000000060 0.000001240 3 9 -0.000002734 0.000000750 -0.000000923 4 8 -0.000000484 0.000000177 -0.000000440 5 7 -0.000000345 0.000000054 -0.000000039 6 7 -0.000000354 0.000000276 -0.000000823 7 7 -0.000000998 0.000000335 -0.000000463 8 7 0.000000849 -0.000000181 0.000000058 9 7 0.000003578 -0.000000481 -0.000002059 10 6 -0.000000521 0.000000154 -0.000000797 11 6 -0.000001033 0.000000187 0.000000041 12 6 -0.000000260 0.000000078 0.000000407 13 6 -0.000000690 0.000000104 0.000000209 14 6 -0.000000424 0.000000018 0.000000729 15 6 -0.000000877 0.000000071 0.000000582 16 6 0.000000050 -0.000000112 0.000000761 17 6 0.000001328 -0.000000404 0.000000994 18 6 0.000000948 -0.000000340 0.000000658 19 6 0.000003045 -0.000000374 -0.000001728 20 6 0.000001806 -0.000000394 -0.000000172 21 6 0.000002368 -0.000000549 0.000000137 22 6 0.000002985 -0.000000631 -0.000000465 23 6 0.000002768 -0.000000481 -0.000001100 24 6 0.000002026 -0.000000282 -0.000001138 25 6 0.000001664 -0.000000261 -0.000000767 26 6 -0.000001285 0.000000296 0.000000131 27 6 -0.000001837 0.000000497 -0.000000323 28 6 -0.000002347 0.000000562 -0.000000281 29 6 -0.000002683 0.000000576 0.000000141 30 6 -0.000002470 0.000000468 0.000000798 31 6 -0.000001737 0.000000234 0.000000862 32 1 -0.000000560 0.000000370 -0.000001395 33 1 -0.000001078 0.000000162 0.000000616 34 1 -0.000000004 0.000000078 -0.000000395 35 1 -0.000000655 -0.000000056 0.000001241 36 1 0.000001866 -0.000000627 0.000001301 37 1 0.000002598 -0.000000668 0.000000507 38 1 0.000003399 -0.000000700 -0.000000389 39 1 0.000001834 -0.000000128 -0.000001770 40 1 0.000001038 -0.000000087 -0.000000899 41 1 -0.000001505 0.000000467 -0.000000809 42 1 -0.000003253 0.000000721 0.000000145 43 1 -0.000002610 0.000000405 0.000001180 44 1 -0.000000310 -0.000000086 0.000000863 45 1 0.000000248 -0.000000110 0.000000188 46 1 -0.000000687 0.000000128 0.000000130 47 1 -0.000000707 0.000000009 0.000000990 48 1 -0.000001371 0.000000199 0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003578 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000034 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 Trust test= 0.00D+00 RLast= 9.21D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-9.38334782D-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= 1.66728371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000324 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 3.29416 -0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 -0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.925316D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119139 6.732518 2 9 0 -1.803776 10.940491 2.996050 3 9 0 2.389831 9.349993 -0.061223 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092980 11.284484 4.951489 6 7 0 2.380358 11.051876 5.318095 7 7 0 2.220249 12.969414 4.100025 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539811 3.964047 12.103398 10 6 0 3.003848 12.093692 4.783393 11 6 0 1.024064 12.419381 4.223704 12 6 0 0.045828 10.324108 5.215890 13 6 0 0.056652 9.131727 4.223250 14 6 0 -1.257235 8.303653 4.407637 15 6 0 -1.270194 7.079251 3.493595 16 6 0 -1.411893 7.883538 5.839437 17 6 0 -2.157584 7.392682 8.099642 18 6 0 -0.862688 7.023908 7.818929 19 6 0 2.790180 4.486665 11.374262 20 6 0 0.071712 6.376194 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645796 5.601360 10.966849 23 6 0 1.875802 5.122804 10.486940 24 6 0 2.198796 5.276640 9.130308 25 6 0 1.304630 5.896006 8.273028 26 6 0 0.169395 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988599 28 6 0 1.342942 9.736415 0.693252 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070345 12.227337 4.902236 33 1 0 0.090704 12.798654 3.829353 34 1 0 1.032282 7.882798 5.316704 35 1 0 -2.099170 8.953713 4.149172 36 1 0 -2.714831 7.264421 9.016372 37 1 0 -1.179098 6.595648 10.492202 38 1 0 0.396909 5.487939 12.016531 39 1 0 3.148570 4.907452 8.758162 40 1 0 1.552446 6.009478 7.223280 41 1 0 1.997060 8.581107 2.381976 42 1 0 0.521072 10.960454 -0.869284 43 1 0 -1.421843 11.678350 0.572183 44 1 0 -0.907443 10.855146 5.170799 45 1 0 0.181778 9.945581 6.231837 46 1 0 -0.407542 6.442085 3.701687 47 1 0 -2.179266 6.492770 3.644796 48 1 0 -1.228694 7.381410 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390530 3.511875 5.527329 3.005354 0.000000 6 N 6.195250 4.786572 5.642124 3.102067 1.358620 7 N 7.521480 4.639835 5.517695 4.776113 2.198799 8 N 2.566949 5.242648 7.467059 2.832992 4.553548 9 N 9.351854 12.655768 13.353235 9.107034 10.522622 10 C 7.371355 5.257158 5.601357 4.200871 2.081944 11 C 6.333111 3.419200 5.444911 4.108492 1.349967 12 C 3.972752 2.954429 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883449 1.409422 2.497733 14 C 2.847094 3.040427 5.862306 2.442615 3.834663 15 C 3.767845 3.929559 5.584693 2.916127 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316164 17 C 1.712777 6.225654 9.545143 5.027331 5.968513 18 C 2.547732 6.283743 8.836649 4.141416 5.495395 19 C 8.185856 11.530426 12.433124 8.066907 9.504885 20 C 3.980545 7.573195 9.575704 4.831141 6.284406 21 C 4.689027 8.672846 10.953683 6.185116 7.344653 22 C 6.064041 9.901533 11.777618 7.072149 8.287487 23 C 6.766773 10.173406 11.375284 6.857109 8.319875 24 C 6.303004 9.258990 10.055493 5.665710 7.401320 25 C 4.991266 7.934451 9.086663 4.519700 6.333492 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537796 29 C 7.772226 3.622122 2.354022 4.941210 4.900573 30 C 6.839014 2.350311 3.611551 4.792170 4.388054 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287188 6.308313 5.978224 4.876677 3.123476 33 H 6.261986 2.781405 5.684701 4.652531 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421774 35 H 2.827727 2.316081 6.167300 3.358816 4.033116 36 H 2.444855 7.112509 10.621201 6.089027 6.869032 37 H 4.402770 8.686782 11.475995 6.703902 7.605723 38 H 6.756449 10.767656 12.835862 8.107757 9.165111 39 H 7.133431 9.701815 9.904212 5.828866 7.706020 40 H 4.942601 7.310854 8.057559 3.620669 5.761756 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803281 4.510668 2.595920 5.984756 5.857770 43 H 7.264572 2.562312 4.511242 5.760903 5.065351 44 H 3.722409 2.353768 6.364869 3.362122 2.057698 45 H 3.608891 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762672 5.517311 2.577103 5.221341 47 H 3.561550 4.510442 6.540256 3.914635 5.947737 48 H 4.657980 3.647269 4.821308 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856032 6.720893 0.000000 9 N 9.880383 12.119895 7.633395 0.000000 10 C 1.326660 1.359378 6.163302 10.952664 0.000000 11 C 2.215242 1.322381 5.802420 11.828408 2.082996 12 C 2.447473 3.601515 3.330018 10.004801 3.473956 13 C 3.207065 4.407287 2.986696 10.046593 4.215799 14 C 4.649058 5.827250 2.475156 10.053286 5.715104 15 C 5.695356 6.873498 3.149658 10.342598 6.713839 16 C 4.969037 6.487229 1.306935 8.894885 6.191881 17 C 6.459072 8.140165 2.311142 7.761824 7.728996 18 C 5.744218 7.660535 1.378913 6.863047 7.061678 19 C 8.941315 11.189119 6.481599 1.169066 10.067377 20 C 6.237570 8.344116 2.458080 5.399325 7.546448 21 C 7.286038 9.360427 3.740119 4.834658 8.561279 22 C 8.038983 10.194136 4.881402 3.513952 9.270702 23 C 7.881968 10.123271 5.089519 2.593180 9.077236 24 C 6.922375 9.191462 4.239566 3.515748 8.125021 25 C 6.039190 8.263500 2.856004 4.837378 7.312743 26 C 3.643247 4.128039 4.446671 11.409488 4.248031 27 C 3.952119 4.385779 5.226628 11.642111 4.357476 28 C 4.918927 4.777872 6.574988 12.974509 5.004460 29 C 5.552611 4.951066 7.235638 14.029522 5.518920 30 C 5.332186 4.711064 6.699509 13.846435 5.424423 31 C 4.435201 4.291559 5.366327 12.599317 4.814529 32 H 2.100168 2.148739 6.885947 10.973612 1.081388 33 H 3.241929 2.153459 6.144770 12.585962 3.145405 34 H 3.443889 5.363324 2.010191 8.228214 4.680078 35 H 5.082798 5.897936 3.324712 10.952834 6.025155 36 H 7.347314 9.004023 3.354551 7.716395 8.599027 37 H 7.700589 9.645744 4.088899 5.638207 8.961921 38 H 8.930874 11.043917 5.844187 3.493941 10.136587 39 H 7.083654 9.357096 4.875632 3.497669 8.213512 40 H 5.453526 7.657767 2.495828 5.652340 6.713961 41 H 3.856476 4.717918 4.988227 10.872137 4.372491 42 H 6.461343 5.622913 8.310417 15.045031 6.277034 43 H 6.113336 5.232336 7.451141 14.734225 6.123196 44 H 3.296974 3.924174 3.825357 10.739006 4.120956 45 H 2.625370 4.224163 2.732719 9.029416 3.830986 46 H 5.624529 7.047693 2.957847 9.607862 6.689419 47 H 6.661497 7.842824 3.453825 10.519041 7.715660 48 H 5.895608 6.772262 4.157421 11.301400 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100245 4.665222 4.790984 3.907863 4.701209 18 C 6.752526 4.300294 4.268137 3.664742 4.344841 19 C 10.824862 8.918114 8.954649 8.915427 9.236506 20 C 7.604731 5.292657 5.291704 4.925257 5.461589 21 C 8.635642 6.386921 6.566385 6.147953 6.742717 22 C 9.596797 7.465778 7.634573 7.344875 7.855234 23 C 9.653684 7.627996 7.656015 7.542655 7.914028 24 C 8.744913 6.740539 6.597703 6.588670 6.859725 25 C 7.683110 5.526189 5.331796 5.225052 5.556327 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883232 3.605629 2.533141 3.606132 3.647279 28 C 4.445681 4.741534 3.805401 4.755037 4.661644 29 C 4.505432 5.089122 4.347359 5.119209 5.140532 30 C 3.956285 4.385210 3.843009 4.429215 4.714280 31 C 3.284800 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550393 33 H 1.081907 2.836878 3.688179 4.728253 5.888663 34 H 4.666402 2.635005 1.925440 2.499082 3.044801 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970108 5.605941 5.843112 4.944191 5.711596 37 H 8.835375 6.575813 6.874484 6.320231 7.015887 38 H 10.448271 8.352275 8.609773 8.280079 8.829040 39 H 9.027952 7.177385 6.926029 7.062037 7.208179 40 H 7.096725 4.991547 4.581050 4.591883 4.798152 41 H 4.367039 3.856997 2.731054 3.843269 3.763804 42 H 5.321653 6.136786 5.430822 6.169834 6.107952 43 H 4.457038 5.054903 4.690579 5.111397 5.450630 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778791 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010714 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269872 1.424114 2.806148 24 C 5.537402 4.951561 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343487 6.781644 27 C 4.873577 7.236565 6.587199 10.638895 7.431943 28 C 6.124172 8.520644 7.937114 11.989093 8.813136 29 C 6.565299 8.951098 8.559979 13.004777 9.582454 30 C 5.851571 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787435 6.584072 11.507729 7.753432 32 H 7.057044 8.507902 7.740646 10.170740 8.059783 33 H 5.518750 7.246702 7.083316 11.545648 8.085259 34 H 2.499448 4.261478 3.254187 7.163653 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601570 2.937630 37 H 4.833330 2.705004 2.725786 4.580503 2.163291 38 H 6.867835 5.049307 4.643883 2.672602 3.409496 39 H 6.178500 5.896210 4.631602 2.673853 3.409480 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912351 7.000301 42 H 7.629593 10.017275 9.638269 14.034358 10.657041 43 H 6.491892 8.693152 8.630864 13.643547 9.852467 44 H 3.087394 4.704214 4.657573 9.628756 5.810784 45 H 2.635486 3.934285 3.485103 7.940281 4.364392 46 H 2.767035 4.827866 4.182985 8.539175 5.062356 47 H 2.709160 4.544884 4.408954 9.405557 5.572300 48 H 3.437284 5.731460 5.399260 10.211811 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080035 7.953350 6.729250 27 C 8.786543 9.710288 9.469290 8.228960 7.124393 28 C 10.167528 11.096463 10.839080 9.581544 8.497248 29 C 10.895242 11.921836 11.793652 10.595612 9.433059 30 C 10.339414 11.460216 11.492284 10.391080 9.145835 31 C 8.975846 10.115791 10.201885 9.148841 7.875294 32 H 9.038094 9.613046 9.299426 8.348142 7.687469 33 H 9.095382 10.151504 10.316429 9.440596 8.298579 34 H 5.222337 6.105609 5.921184 4.764072 3.572306 35 H 6.809047 8.077985 8.404973 7.536915 6.159677 36 H 2.898211 4.226577 5.274752 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146581 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187211 8.812774 7.516660 6.511046 42 H 11.975128 12.993440 12.840454 11.623782 10.480671 43 H 11.045305 12.216956 12.334992 11.284166 10.008605 44 H 6.800203 7.975527 8.298648 7.513066 6.253813 45 H 5.387977 6.442663 6.650924 5.853930 4.671864 46 H 6.405685 7.389108 7.279685 6.133611 4.911914 47 H 6.747354 7.898611 8.070645 7.123008 5.823590 48 H 7.807942 8.906281 8.912274 7.802879 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386708 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395059 2.379525 2.720222 2.393701 1.385020 32 H 5.137272 5.033451 5.599909 6.218227 6.294830 33 H 3.331187 4.159322 4.558568 4.299040 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940054 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385500 9.232230 10.594552 11.206643 10.528680 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172408 8.265986 9.571935 10.681425 10.616889 40 H 5.888070 6.165051 7.521650 8.513249 8.321520 41 H 2.148822 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134610 5.198932 4.239023 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367960 3.681516 4.792440 5.532290 5.331659 47 H 4.013161 4.697801 5.624837 5.984403 5.466740 48 H 2.673780 3.133153 3.901840 4.280966 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780016 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317578 5.221535 0.000000 35 H 2.806973 7.024716 4.436372 3.509413 0.000000 36 H 7.768308 9.359234 8.087269 5.301960 5.188678 37 H 9.148132 9.514215 9.191476 5.773450 6.829424 38 H 11.056752 10.465506 10.980446 7.143299 8.951946 39 H 9.446261 8.324575 9.793609 5.017468 8.071790 40 H 7.105983 7.098509 7.729705 2.723037 5.608294 41 H 3.368772 4.893385 4.849412 3.167185 4.476708 42 H 3.388084 6.892951 5.063732 6.928185 6.006461 43 H 2.136554 7.015331 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244074 46 H 4.338788 7.413631 6.377344 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878336 2.513375 48 H 3.170200 7.589856 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232445 0.000000 38 H 4.673304 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933409 10.244648 7.448319 5.499926 42 H 11.038927 12.289242 14.000287 11.671773 9.542823 43 H 9.615556 11.148971 13.137813 11.564773 9.231446 44 H 5.563128 6.821617 8.796153 8.043351 5.808979 45 H 4.830383 5.587910 7.306130 6.369216 4.284226 46 H 5.851982 6.835933 8.407982 6.369377 4.053433 47 H 5.453082 6.920831 8.816593 7.552853 5.192764 48 H 6.739348 8.086655 9.892514 8.071554 5.697261 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207603 4.699951 0.000000 45 H 4.469728 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493978 6.183937 4.677959 4.361587 47 H 4.837102 6.901372 6.074939 4.793386 4.918253 48 H 3.442179 5.181588 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850805313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1275 225. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 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 0.000000619 -0.000000339 0.000001467 2 9 -0.000001419 0.000000147 0.000001345 3 9 -0.000002746 0.000000782 -0.000000893 4 8 -0.000000456 0.000000185 -0.000000444 5 7 -0.000000480 0.000000087 -0.000000034 6 7 -0.000000222 0.000000134 -0.000000648 7 7 -0.000000966 0.000000292 -0.000000406 8 7 0.000000520 -0.000000184 0.000000329 9 7 0.000003544 -0.000000471 -0.000002064 10 6 -0.000000686 0.000000331 -0.000000959 11 6 -0.000000829 0.000000218 0.000000116 12 6 -0.000000262 -0.000000039 0.000000275 13 6 -0.000000600 0.000000126 0.000000176 14 6 -0.000000551 -0.000000048 0.000000780 15 6 -0.000000812 0.000000105 0.000000636 16 6 0.000000279 -0.000000198 0.000000811 17 6 0.000001430 -0.000000528 0.000001050 18 6 0.000001342 -0.000000359 0.000000402 19 6 0.000003403 -0.000000610 -0.000001421 20 6 0.000001755 -0.000000369 -0.000000107 21 6 0.000002433 -0.000000536 -0.000000070 22 6 0.000002760 -0.000000515 -0.000000447 23 6 0.000002603 -0.000000359 -0.000001209 24 6 0.000002020 -0.000000221 -0.000001419 25 6 0.000001508 -0.000000219 -0.000000763 26 6 -0.000001341 0.000000225 0.000000205 27 6 -0.000001724 0.000000439 -0.000000350 28 6 -0.000002424 0.000000594 -0.000000376 29 6 -0.000002734 0.000000593 0.000000184 30 6 -0.000002355 0.000000399 0.000000748 31 6 -0.000001707 0.000000289 0.000000685 32 1 -0.000000562 0.000000343 -0.000001418 33 1 -0.000001167 0.000000166 0.000000555 34 1 -0.000000036 0.000000061 -0.000000409 35 1 -0.000000686 -0.000000034 0.000001210 36 1 0.000001806 -0.000000629 0.000001365 37 1 0.000002575 -0.000000672 0.000000529 38 1 0.000003410 -0.000000729 -0.000000314 39 1 0.000001925 -0.000000162 -0.000001754 40 1 0.000001045 -0.000000106 -0.000000827 41 1 -0.000001487 0.000000472 -0.000000804 42 1 -0.000003255 0.000000703 0.000000198 43 1 -0.000002612 0.000000403 0.000001198 44 1 -0.000000326 -0.000000043 0.000000854 45 1 0.000000275 -0.000000087 0.000000271 46 1 -0.000000696 0.000000146 0.000000136 47 1 -0.000000734 0.000000002 0.000000999 48 1 -0.000001373 0.000000217 0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003544 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000031 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 Trust test= 0.00D+00 RLast= 8.91D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-7.53211657D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000353 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 -0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 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-0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 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 0.000004 0.000004 YES Predicted change in Energy=-6.793428D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119137 6.732516 2 9 0 -1.803772 10.940495 2.996054 3 9 0 2.389827 9.349992 -0.061227 4 8 0 1.184742 8.320880 4.460772 5 7 0 1.092982 11.284482 4.951490 6 7 0 2.380361 11.051873 5.318093 7 7 0 2.220250 12.969414 4.100027 8 7 0 -0.463668 7.306939 6.529713 9 7 0 3.539812 3.964054 12.103403 10 6 0 3.003850 12.093690 4.783391 11 6 0 1.024065 12.419380 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303654 4.407636 15 6 0 -1.270196 7.079251 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157585 7.392679 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790180 4.486670 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219872 10.101287 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875802 5.122808 10.486941 24 6 0 2.198798 5.276645 9.130310 25 6 0 1.304632 5.896009 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988597 28 6 0 1.342939 9.736414 0.693250 29 6 0 0.407535 10.602376 0.147272 30 6 0 -0.664470 10.996175 0.941097 31 6 0 -0.760945 10.509901 2.234352 32 1 0 4.070348 12.227335 4.902232 33 1 0 0.090704 12.798654 3.829358 34 1 0 1.032281 7.882794 5.316702 35 1 0 -2.099169 8.953715 4.149172 36 1 0 -2.714833 7.264417 9.016370 37 1 0 -1.179102 6.595642 10.492200 38 1 0 0.396905 5.487937 12.016530 39 1 0 3.148574 4.907460 8.758165 40 1 0 1.552449 6.009483 7.223282 41 1 0 1.997058 8.581104 2.381972 42 1 0 0.521069 10.960455 -0.869283 43 1 0 -1.421842 11.678355 0.572187 44 1 0 -0.907440 10.855145 5.170801 45 1 0 0.181782 9.945577 6.231837 46 1 0 -0.407544 6.442085 3.701685 47 1 0 -2.179268 6.492771 3.644794 48 1 0 -1.228695 7.381412 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390531 3.511872 5.527331 3.005355 0.000000 6 N 6.195254 4.786569 5.642124 3.102068 1.358620 7 N 7.521481 4.639830 5.517699 4.776115 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655766 13.353239 9.107035 10.522618 10 C 7.371357 5.257154 5.601359 4.200873 2.081944 11 C 6.333111 3.419195 5.444916 4.108494 1.349967 12 C 3.972753 2.954428 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883449 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767843 3.929562 5.584691 2.916127 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316164 17 C 1.712777 6.225654 9.545144 5.027332 5.968515 18 C 2.547732 6.283743 8.836650 4.141416 5.495395 19 C 8.185857 11.530424 12.433128 8.066908 9.504882 20 C 3.980545 7.573194 9.575706 4.831142 6.284405 21 C 4.689027 8.672845 10.953685 6.185118 7.344653 22 C 6.064040 9.901531 11.777621 7.072150 8.287485 23 C 6.766773 10.173404 11.375287 6.857110 8.319872 24 C 6.303004 9.258988 10.055496 5.665709 7.401315 25 C 4.991267 7.934450 9.086665 4.519700 6.333488 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027776 4.537797 29 C 7.772226 3.622122 2.354021 4.941210 4.900574 30 C 6.839014 2.350311 3.611551 4.792171 4.388054 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287191 6.308308 5.978225 4.876679 3.123476 33 H 6.261985 2.781400 5.684706 4.652532 2.134586 34 H 4.176943 4.772645 5.737396 0.973540 3.421776 35 H 2.827727 2.316082 6.167299 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089029 6.869034 37 H 4.402769 8.686780 11.475997 6.703904 7.605725 38 H 6.756448 10.767654 12.835865 8.107758 9.165111 39 H 7.133432 9.701813 9.904215 5.828865 7.706013 40 H 4.942602 7.310852 8.057560 3.620667 5.761751 41 H 6.559473 4.515544 2.591270 2.246993 3.837711 42 H 8.803280 4.510668 2.595920 5.984756 5.857771 43 H 7.264571 2.562312 4.511242 5.760903 5.065350 44 H 3.722410 2.353767 6.364870 3.362122 2.057698 45 H 3.608894 3.924612 6.695733 2.604274 2.064520 46 H 4.261737 4.762674 5.517310 2.577103 5.221341 47 H 3.561548 4.510444 6.540254 3.914635 5.947737 48 H 4.657979 3.647272 4.821306 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720893 0.000000 9 N 9.880381 12.119892 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952662 0.000000 11 C 2.215242 1.322381 5.802419 11.828403 2.082995 12 C 2.447473 3.601515 3.330016 10.004797 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695356 6.873499 3.149659 10.342603 6.713840 16 C 4.969038 6.487229 1.306935 8.894886 6.191882 17 C 6.459076 8.140167 2.311142 7.761824 7.728999 18 C 5.744221 7.660535 1.378913 6.863048 7.061680 19 C 8.941313 11.189116 6.481600 1.169066 10.067375 20 C 6.237571 8.344115 2.458080 5.399326 7.546449 21 C 7.286040 9.360428 3.740119 4.834659 8.561282 22 C 8.038985 10.194135 4.881402 3.513952 9.270704 23 C 7.881966 10.123268 5.089519 2.593180 9.077235 24 C 6.922371 9.191458 4.239566 3.515749 8.125018 25 C 6.039187 8.263497 2.856004 4.837379 7.312741 26 C 3.643246 4.128040 4.446671 11.409489 4.248031 27 C 3.952120 4.385782 5.226629 11.642114 4.357478 28 C 4.918928 4.777875 6.574989 12.974512 5.004461 29 C 5.552610 4.951068 7.235638 14.029524 5.518919 30 C 5.332185 4.711063 6.699509 13.846436 5.424420 31 C 4.435199 4.291557 5.366327 12.599316 4.814527 32 H 2.100168 2.148738 6.885948 10.973611 1.081388 33 H 3.241929 2.153459 6.144768 12.585956 3.145405 34 H 3.443891 5.363327 2.010191 8.228216 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347318 9.004024 3.354551 7.716394 8.599030 37 H 7.700594 9.645747 4.088898 5.638207 8.961926 38 H 8.930876 11.043918 5.844187 3.493941 10.136590 39 H 7.083647 9.357090 4.875632 3.497670 8.213506 40 H 5.453521 7.657763 2.495828 5.652341 6.713957 41 H 3.856478 4.717922 4.988228 10.872141 4.372494 42 H 6.461343 5.622915 8.310417 15.045033 6.277033 43 H 6.113334 5.232334 7.451140 14.734225 6.123193 44 H 3.296974 3.924174 3.825354 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029411 3.830986 46 H 5.624529 7.047694 2.957848 9.607867 6.689420 47 H 6.661498 7.842824 3.453825 10.519046 7.715660 48 H 5.895608 6.772262 4.157422 11.301404 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910350 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790985 3.907863 4.701208 18 C 6.752525 4.300294 4.268138 3.664742 4.344841 19 C 10.824858 8.918110 8.954649 8.915428 9.236510 20 C 7.604729 5.292655 5.291704 4.925258 5.461590 21 C 8.635641 6.386920 6.566385 6.147953 6.742717 22 C 9.596795 7.465776 7.634573 7.344875 7.855236 23 C 9.653680 7.627992 7.656015 7.542655 7.914031 24 C 8.744908 6.740534 6.597702 6.588671 6.859729 25 C 7.683106 5.526185 5.331795 5.225053 5.556330 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883236 3.605629 2.533141 3.606132 3.647278 28 C 4.445685 4.741535 3.805401 4.755037 4.661643 29 C 4.505434 5.089123 4.347359 5.119208 5.140531 30 C 3.956285 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970108 5.605942 5.843113 4.944191 5.711595 37 H 8.835376 6.575814 6.874485 6.320231 7.015886 38 H 10.448270 8.352274 8.609773 8.280079 8.829041 39 H 9.027945 7.177379 6.926027 7.062038 7.208184 40 H 7.096720 4.991542 4.581048 4.591885 4.798156 41 H 4.367043 3.856999 2.731054 3.843269 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107952 43 H 4.457037 5.054903 4.690578 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735016 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424115 2.806148 24 C 5.537403 4.951561 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873577 7.236566 6.587199 10.638897 7.431944 28 C 6.124172 8.520644 7.937114 11.989096 8.813137 29 C 6.565298 8.951098 8.559979 13.004778 9.582454 30 C 5.851571 8.152258 7.944985 12.773382 9.095205 31 C 4.507566 6.787435 6.584072 11.507729 7.753432 32 H 7.057046 8.507906 7.740649 10.170740 8.059785 33 H 5.518748 7.246701 7.083314 11.545643 8.085256 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833329 2.705002 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409497 39 H 6.178501 5.896210 4.631603 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591471 2.151778 41 H 4.905262 7.166947 6.337468 9.912354 7.000303 42 H 7.629593 10.017275 9.638269 14.034360 10.657042 43 H 6.491891 8.693152 8.630864 13.643547 9.852466 44 H 3.087393 4.704213 4.657571 9.628750 5.810781 45 H 2.635486 3.934287 3.485102 7.940276 4.364389 46 H 2.767035 4.827865 4.182985 8.539179 5.062358 47 H 2.709160 4.544882 4.408954 9.405561 5.572301 48 H 3.437284 5.731459 5.399260 10.211815 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126251 9.080035 7.953350 6.729250 27 C 8.786544 9.710289 9.469291 8.228961 7.124394 28 C 10.167529 11.096465 10.839082 9.581545 8.497249 29 C 10.895243 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391080 9.145835 31 C 8.975846 10.115790 10.201884 9.148840 7.875293 32 H 9.038098 9.613049 9.299426 8.348139 7.687468 33 H 9.095380 10.151500 10.316424 9.440591 8.298575 34 H 5.222339 6.105611 5.921185 4.764072 3.572305 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376252 9.187214 8.812777 7.516662 6.511048 42 H 11.975129 12.993441 12.840455 11.623783 10.480672 43 H 11.045304 12.216956 12.334991 11.284165 10.008605 44 H 6.800200 7.975523 8.298643 7.513061 6.253808 45 H 5.387976 6.442661 6.650919 5.853924 4.671859 46 H 6.405686 7.389110 7.279689 6.133615 4.911918 47 H 6.747354 7.898612 8.070649 7.123012 5.823594 48 H 7.807942 8.906282 8.912277 7.802882 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386708 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385020 32 H 5.137271 5.033451 5.599909 6.218225 6.294826 33 H 3.331189 4.159326 4.558572 4.299044 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385500 9.232231 10.594553 11.206644 10.528680 38 H 10.114414 10.744326 12.131002 12.924276 12.415009 39 H 8.172407 8.265987 9.571937 10.681426 10.616888 40 H 5.888069 6.165051 7.521651 8.513250 8.321519 41 H 2.148822 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162338 5.134611 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367960 3.681515 4.792439 5.532290 5.331660 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901838 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429247 5.317581 5.221536 0.000000 35 H 2.806973 7.024716 4.436370 3.509413 0.000000 36 H 7.768308 9.359239 8.087268 5.301962 5.188678 37 H 9.148132 9.514222 9.191475 5.773453 6.829424 38 H 11.056752 10.465511 10.980443 7.143301 8.951946 39 H 9.446260 8.324570 9.793602 5.017467 8.071791 40 H 7.105982 7.098505 7.729700 2.723035 5.608295 41 H 3.368773 4.893387 4.849416 3.167186 4.476707 42 H 3.388084 6.892949 5.063736 6.928185 6.006459 43 H 2.136554 7.015327 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244076 46 H 4.338789 7.413632 6.377344 2.599426 3.061066 47 H 4.487574 8.574617 6.704550 3.878335 2.513375 48 H 3.170201 7.589856 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448321 5.499926 42 H 11.038926 12.289242 14.000288 11.671774 9.542824 43 H 9.615555 11.148970 13.137813 11.564772 9.231446 44 H 5.563127 6.821616 8.796149 8.043344 5.808974 45 H 4.830385 5.587912 7.306128 6.369208 4.284219 46 H 5.851981 6.835932 8.407984 6.369383 4.053438 47 H 5.453081 6.920829 8.816594 7.552859 5.192769 48 H 6.739347 8.086655 9.892515 8.071559 5.697265 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469728 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493977 6.183937 4.677958 4.361586 47 H 4.837101 6.901371 6.074939 4.793385 4.918254 48 H 3.442178 5.181587 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850210476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2649 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1104 591. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 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 0.000000588 -0.000000391 0.000001517 2 9 -0.000001346 0.000000063 0.000001259 3 9 -0.000002740 0.000000747 -0.000000904 4 8 -0.000000474 0.000000152 -0.000000413 5 7 -0.000000487 0.000000120 -0.000000093 6 7 -0.000000261 0.000000203 -0.000000758 7 7 -0.000001067 0.000000238 -0.000000413 8 7 0.000000617 -0.000000160 0.000000232 9 7 0.000003597 -0.000000496 -0.000002036 10 6 -0.000000523 0.000000275 -0.000000876 11 6 -0.000000915 0.000000242 0.000000028 12 6 -0.000000266 0.000000032 0.000000405 13 6 -0.000000693 0.000000082 0.000000251 14 6 -0.000000458 0.000000029 0.000000726 15 6 -0.000000868 0.000000073 0.000000603 16 6 0.000000300 -0.000000208 0.000000793 17 6 0.000001362 -0.000000459 0.000001122 18 6 0.000001293 -0.000000372 0.000000381 19 6 0.000003012 -0.000000349 -0.000001774 20 6 0.000001751 -0.000000384 -0.000000140 21 6 0.000002425 -0.000000554 0.000000039 22 6 0.000002946 -0.000000613 -0.000000460 23 6 0.000002765 -0.000000487 -0.000001057 24 6 0.000002035 -0.000000275 -0.000001192 25 6 0.000001544 -0.000000212 -0.000000742 26 6 -0.000001414 0.000000336 0.000000226 27 6 -0.000001725 0.000000448 -0.000000387 28 6 -0.000002390 0.000000637 -0.000000388 29 6 -0.000002739 0.000000575 0.000000228 30 6 -0.000002375 0.000000424 0.000000750 31 6 -0.000001753 0.000000291 0.000000763 32 1 -0.000000565 0.000000350 -0.000001385 33 1 -0.000001070 0.000000142 0.000000626 34 1 -0.000000004 0.000000085 -0.000000418 35 1 -0.000000656 -0.000000047 0.000001232 36 1 0.000001807 -0.000000626 0.000001349 37 1 0.000002601 -0.000000672 0.000000522 38 1 0.000003413 -0.000000706 -0.000000391 39 1 0.000001848 -0.000000136 -0.000001756 40 1 0.000001054 -0.000000102 -0.000000866 41 1 -0.000001489 0.000000448 -0.000000785 42 1 -0.000003253 0.000000709 0.000000173 43 1 -0.000002598 0.000000390 0.000001198 44 1 -0.000000314 -0.000000081 0.000000859 45 1 0.000000252 -0.000000104 0.000000191 46 1 -0.000000688 0.000000128 0.000000127 47 1 -0.000000707 0.000000011 0.000000989 48 1 -0.000001371 0.000000204 0.000000644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003597 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000022 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 Trust test= 0.00D+00 RLast= 9.18D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-4.53622767D-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= 1.66728371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000335 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 -0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 -0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 -0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A43 2.10245 0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 -0.00000 0.00000 0.00000 0.00000 2.11139 A52 2.09653 0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 -0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12065 A78 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 -0.00000 0.00000 -0.00000 -0.00000 2.12053 A80 2.08295 -0.00000 0.00000 0.00000 0.00000 2.08295 A81 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A82 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 A83 2.15122 -0.00000 0.00000 -0.00000 -0.00000 2.15122 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D3 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D4 -3.12078 0.00000 0.00000 0.00000 0.00000 -3.12077 D5 1.21597 0.00000 0.00000 -0.00000 -0.00000 1.21597 D6 -0.88239 -0.00000 0.00000 -0.00000 -0.00000 -0.88240 D7 -2.97685 -0.00000 0.00000 -0.00000 -0.00000 -2.97685 D8 0.01038 0.00000 0.00000 0.00000 0.00000 0.01038 D9 3.04117 0.00000 0.00000 0.00000 0.00000 3.04117 D10 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 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-1.02049 -0.00000 0.00000 -0.00000 -0.00000 -1.02049 D48 0.01566 -0.00000 0.00000 -0.00000 -0.00000 0.01566 D49 -3.09956 -0.00000 0.00000 -0.00000 -0.00000 -3.09956 D50 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 D51 -1.01524 -0.00000 0.00000 -0.00000 -0.00000 -1.01524 D52 -2.07864 -0.00000 0.00000 -0.00000 -0.00000 -2.07864 D53 1.08932 -0.00000 0.00000 -0.00000 -0.00000 1.08932 D54 1.02079 -0.00000 0.00000 0.00000 0.00000 1.02079 D55 3.11785 -0.00000 0.00000 0.00000 0.00000 3.11785 D56 -1.07039 -0.00000 0.00000 0.00000 0.00000 -1.07039 D57 -1.11987 0.00000 0.00000 0.00000 0.00000 -1.11987 D58 0.97719 0.00000 0.00000 0.00000 0.00000 0.97719 D59 3.07214 0.00000 0.00000 0.00000 0.00000 3.07214 D60 3.09148 -0.00000 0.00000 0.00000 0.00000 3.09148 D61 -1.09465 -0.00000 0.00000 0.00000 0.00000 -1.09465 D62 1.00030 -0.00000 0.00000 0.00000 0.00000 1.00030 D63 2.27946 -0.00000 0.00000 -0.00000 -0.00000 2.27946 D64 -0.86686 -0.00000 0.00000 -0.00000 -0.00000 -0.86686 D65 -1.85464 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0.00000 0.00000 0.00000 0.00313 D84 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D85 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D86 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D87 -3.12735 -0.00000 0.00000 0.00000 0.00000 -3.12735 D88 0.00890 -0.00000 0.00000 -0.00000 -0.00000 0.00890 D89 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00416 0.00000 0.00000 0.00000 0.00000 0.00416 D92 -3.13587 0.00000 0.00000 0.00000 0.00000 -3.13587 D93 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D94 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D95 -0.00182 -0.00000 0.00000 -0.00000 -0.00000 -0.00182 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D100 0.00433 0.00000 0.00000 0.00000 0.00000 0.00433 D101 -3.12288 0.00000 0.00000 0.00000 0.00000 -3.12288 D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 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 0.000003 0.000004 YES Predicted change in Energy=-5.115655D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732517 2 9 0 -1.803776 10.940491 2.996051 3 9 0 2.389831 9.349993 -0.061224 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092980 11.284485 4.951489 6 7 0 2.380358 11.051876 5.318094 7 7 0 2.220249 12.969415 4.100024 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539811 3.964047 12.103398 10 6 0 3.003848 12.093692 4.783392 11 6 0 1.024064 12.419381 4.223703 12 6 0 0.045828 10.324108 5.215890 13 6 0 0.056652 9.131727 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270194 7.079251 3.493595 16 6 0 -1.411893 7.883538 5.839437 17 6 0 -2.157584 7.392682 8.099642 18 6 0 -0.862688 7.023908 7.818929 19 6 0 2.790179 4.486665 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645796 5.601359 10.966849 23 6 0 1.875802 5.122804 10.486940 24 6 0 2.198796 5.276640 9.130308 25 6 0 1.304630 5.896006 8.273029 26 6 0 0.169395 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988599 28 6 0 1.342941 9.736415 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070345 12.227338 4.902235 33 1 0 0.090703 12.798654 3.829353 34 1 0 1.032282 7.882798 5.316704 35 1 0 -2.099170 8.953714 4.149172 36 1 0 -2.714831 7.264420 9.016372 37 1 0 -1.179098 6.595648 10.492202 38 1 0 0.396909 5.487939 12.016531 39 1 0 3.148571 4.907452 8.758162 40 1 0 1.552447 6.009478 7.223281 41 1 0 1.997060 8.581107 2.381976 42 1 0 0.521072 10.960454 -0.869284 43 1 0 -1.421842 11.678351 0.572183 44 1 0 -0.907443 10.855146 5.170799 45 1 0 0.181779 9.945581 6.231837 46 1 0 -0.407542 6.442085 3.701687 47 1 0 -2.179266 6.492770 3.644796 48 1 0 -1.228694 7.381411 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390530 3.511875 5.527329 3.005354 0.000000 6 N 6.195251 4.786572 5.642123 3.102067 1.358620 7 N 7.521481 4.639834 5.517695 4.776113 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553548 9 N 9.351854 12.655768 13.353236 9.107035 10.522623 10 C 7.371356 5.257158 5.601357 4.200871 2.081944 11 C 6.333111 3.419199 5.444912 4.108492 1.349967 12 C 3.972752 2.954429 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193254 7.170871 2.972288 4.316165 17 C 1.712778 6.225655 9.545144 5.027331 5.968514 18 C 2.547732 6.283743 8.836649 4.141416 5.495395 19 C 8.185856 11.530427 12.433125 8.066907 9.504886 20 C 3.980545 7.573195 9.575704 4.831141 6.284406 21 C 4.689027 8.672846 10.953683 6.185116 7.344653 22 C 6.064040 9.901533 11.777619 7.072149 8.287487 23 C 6.766773 10.173406 11.375285 6.857110 8.319876 24 C 6.303004 9.258991 10.055494 5.665710 7.401321 25 C 4.991266 7.934451 9.086663 4.519700 6.333492 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772227 3.622122 2.354022 4.941210 4.900572 30 C 6.839014 2.350311 3.611551 4.792171 4.388054 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287189 6.308313 5.978224 4.876677 3.123476 33 H 6.261987 2.781405 5.684702 4.652531 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316081 6.167301 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089027 6.869033 37 H 4.402770 8.686781 11.475995 6.703902 7.605723 38 H 6.756449 10.767656 12.835862 8.107757 9.165112 39 H 7.133431 9.701816 9.904213 5.828866 7.706021 40 H 4.942601 7.310854 8.057559 3.620669 5.761757 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803281 4.510668 2.595920 5.984756 5.857770 43 H 7.264572 2.562312 4.511242 5.760903 5.065351 44 H 3.722410 2.353769 6.364869 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762672 5.517310 2.577103 5.221341 47 H 3.561550 4.510442 6.540256 3.914635 5.947737 48 H 4.657980 3.647269 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856032 6.720894 0.000000 9 N 9.880385 12.119896 7.633395 0.000000 10 C 1.326660 1.359378 6.163303 10.952666 0.000000 11 C 2.215242 1.322381 5.802420 11.828409 2.082996 12 C 2.447473 3.601515 3.330018 10.004802 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342599 6.713839 16 C 4.969037 6.487230 1.306935 8.894885 6.191882 17 C 6.459073 8.140166 2.311142 7.761824 7.728997 18 C 5.744219 7.660536 1.378913 6.863047 7.061679 19 C 8.941316 11.189121 6.481599 1.169066 10.067379 20 C 6.237571 8.344116 2.458080 5.399325 7.546449 21 C 7.286039 9.360428 3.740119 4.834659 8.561280 22 C 8.038985 10.194137 4.881402 3.513952 9.270704 23 C 7.881969 10.123272 5.089519 2.593180 9.077237 24 C 6.922376 9.191463 4.239566 3.515748 8.125022 25 C 6.039191 8.263500 2.856004 4.837378 7.312744 26 C 3.643247 4.128039 4.446671 11.409489 4.248031 27 C 3.952119 4.385779 5.226629 11.642112 4.357476 28 C 4.918927 4.777872 6.574988 12.974510 5.004460 29 C 5.552610 4.951066 7.235638 14.029523 5.518919 30 C 5.332186 4.711063 6.699509 13.846436 5.424422 31 C 4.435201 4.291558 5.366327 12.599317 4.814529 32 H 2.100168 2.148739 6.885947 10.973614 1.081388 33 H 3.241929 2.153459 6.144770 12.585962 3.145405 34 H 3.443889 5.363324 2.010191 8.228215 4.680078 35 H 5.082798 5.897936 3.324712 10.952835 6.025155 36 H 7.347315 9.004024 3.354551 7.716394 8.599028 37 H 7.700590 9.645745 4.088898 5.638207 8.961922 38 H 8.930875 11.043918 5.844187 3.493941 10.136588 39 H 7.083655 9.357097 4.875632 3.497669 8.213513 40 H 5.453526 7.657768 2.495828 5.652341 6.713962 41 H 3.856476 4.717918 4.988227 10.872138 4.372491 42 H 6.461342 5.622913 8.310417 15.045031 6.277033 43 H 6.113335 5.232335 7.451141 14.734226 6.123195 44 H 3.296974 3.924174 3.825357 10.739006 4.120956 45 H 2.625370 4.224163 2.732719 9.029416 3.830986 46 H 5.624529 7.047693 2.957848 9.607863 6.689419 47 H 6.661498 7.842824 3.453825 10.519042 7.715660 48 H 5.895608 6.772261 4.157421 11.301401 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790984 3.907863 4.701209 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824863 8.918114 8.954650 8.915427 9.236507 20 C 7.604731 5.292657 5.291704 4.925257 5.461589 21 C 8.635642 6.386922 6.566385 6.147953 6.742717 22 C 9.596798 7.465778 7.634573 7.344875 7.855235 23 C 9.653685 7.627996 7.656016 7.542655 7.914029 24 C 8.744914 6.740539 6.597703 6.588671 6.859726 25 C 7.683110 5.526189 5.331796 5.225052 5.556328 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883232 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661644 29 C 4.505431 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385210 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550393 33 H 1.081907 2.836878 3.688179 4.728253 5.888663 34 H 4.666402 2.635005 1.925440 2.499082 3.044801 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970108 5.605942 5.843113 4.944191 5.711596 37 H 8.835376 6.575813 6.874484 6.320231 7.015887 38 H 10.448272 8.352275 8.609773 8.280079 8.829040 39 H 9.027952 7.177385 6.926029 7.062037 7.208180 40 H 7.096725 4.991547 4.581050 4.591884 4.798153 41 H 4.367039 3.856998 2.731054 3.843269 3.763804 42 H 5.321653 6.136785 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778791 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873577 7.236566 6.587199 10.638896 7.431943 28 C 6.124172 8.520644 7.937114 11.989094 8.813136 29 C 6.565299 8.951098 8.559979 13.004777 9.582454 30 C 5.851572 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507730 7.753432 32 H 7.057044 8.507903 7.740647 10.170742 8.059784 33 H 5.518750 7.246702 7.083316 11.545649 8.085259 34 H 2.499448 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672602 3.409497 39 H 6.178501 5.896209 4.631602 2.673853 3.409480 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912352 7.000301 42 H 7.629593 10.017276 9.638269 14.034359 10.657041 43 H 6.491892 8.693152 8.630864 13.643548 9.852467 44 H 3.087394 4.704214 4.657573 9.628756 5.810784 45 H 2.635486 3.934286 3.485103 7.940281 4.364392 46 H 2.767035 4.827866 4.182985 8.539176 5.062357 47 H 2.709160 4.544883 4.408954 9.405558 5.572300 48 H 3.437284 5.731460 5.399260 10.211812 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953350 6.729250 27 C 8.786543 9.710288 9.469290 8.228960 7.124393 28 C 10.167528 11.096464 10.839081 9.581545 8.497248 29 C 10.895242 11.921836 11.793653 10.595612 9.433060 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975846 10.115791 10.201885 9.148842 7.875294 32 H 9.038095 9.613047 9.299428 8.348143 7.687470 33 H 9.095382 10.151504 10.316429 9.440597 8.298580 34 H 5.222337 6.105610 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187212 8.812775 7.516660 6.511047 42 H 11.975128 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800203 7.975527 8.298648 7.513066 6.253813 45 H 5.387977 6.442664 6.650924 5.853930 4.671864 46 H 6.405685 7.389109 7.279686 6.133612 4.911915 47 H 6.747354 7.898611 8.070646 7.123009 5.823590 48 H 7.807942 8.906281 8.912275 7.802879 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385020 32 H 5.137272 5.033450 5.599908 6.218226 6.294829 33 H 3.331188 4.159322 4.558568 4.299040 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385500 9.232230 10.594552 11.206643 10.528680 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172408 8.265987 9.571936 10.681425 10.616889 40 H 5.888070 6.165051 7.521651 8.513250 8.321520 41 H 2.148822 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134610 5.198932 4.239023 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367960 3.681516 4.792440 5.532290 5.331659 47 H 4.013161 4.697800 5.624837 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280966 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780015 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317579 5.221535 0.000000 35 H 2.806974 7.024716 4.436372 3.509413 0.000000 36 H 7.768308 9.359236 8.087270 5.301960 5.188678 37 H 9.148132 9.514217 9.191476 5.773450 6.829424 38 H 11.056752 10.465508 10.980446 7.143299 8.951946 39 H 9.446261 8.324576 9.793609 5.017469 8.071790 40 H 7.105983 7.098510 7.729705 2.723037 5.608294 41 H 3.368773 4.893385 4.849412 3.167185 4.476708 42 H 3.388084 6.892950 5.063732 6.928185 6.006461 43 H 2.136554 7.015330 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244074 46 H 4.338788 7.413632 6.377344 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170200 7.589856 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933409 10.244649 7.448320 5.499926 42 H 11.038927 12.289242 14.000288 11.671773 9.542824 43 H 9.615556 11.148971 13.137814 11.564774 9.231446 44 H 5.563128 6.821617 8.796153 8.043351 5.808979 45 H 4.830384 5.587911 7.306130 6.369216 4.284226 46 H 5.851982 6.835933 8.407983 6.369378 4.053434 47 H 5.453082 6.920830 8.816593 7.552854 5.192765 48 H 6.739348 8.086655 9.892514 8.071555 5.697262 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207603 4.699951 0.000000 45 H 4.469728 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901372 6.074939 4.793386 4.918254 48 H 3.442180 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850391643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3492 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1275 225. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000790 -0.000000435 0.000001580 2 9 -0.000001421 0.000000153 0.000001336 3 9 -0.000002743 0.000000788 -0.000000910 4 8 -0.000000481 0.000000210 -0.000000452 5 7 -0.000000366 0.000000032 0.000000030 6 7 -0.000000224 0.000000217 -0.000000709 7 7 -0.000000891 0.000000371 -0.000000443 8 7 0.000000674 -0.000000180 0.000000145 9 7 0.000003608 -0.000000513 -0.000002001 10 6 -0.000000742 0.000000193 -0.000000877 11 6 -0.000000913 0.000000198 0.000000117 12 6 -0.000000283 -0.000000051 0.000000263 13 6 -0.000000595 0.000000168 0.000000092 14 6 -0.000000507 -0.000000035 0.000000763 15 6 -0.000000809 0.000000113 0.000000627 16 6 0.000000111 -0.000000116 0.000000707 17 6 0.000001315 -0.000000489 0.000001043 18 6 0.000001014 -0.000000284 0.000000548 19 6 0.000002868 -0.000000243 -0.000001931 20 6 0.000001821 -0.000000393 -0.000000122 21 6 0.000002407 -0.000000582 0.000000174 22 6 0.000003152 -0.000000685 -0.000000537 23 6 0.000002841 -0.000000497 -0.000001091 24 6 0.000001936 -0.000000276 -0.000000998 25 6 0.000001771 -0.000000355 -0.000000709 26 6 -0.000001226 0.000000180 0.000000104 27 6 -0.000001835 0.000000499 -0.000000303 28 6 -0.000002362 0.000000476 -0.000000198 29 6 -0.000002652 0.000000586 0.000000073 30 6 -0.000002472 0.000000469 0.000000763 31 6 -0.000001647 0.000000173 0.000000865 32 1 -0.000000557 0.000000354 -0.000001425 33 1 -0.000001201 0.000000189 0.000000534 34 1 -0.000000031 0.000000054 -0.000000394 35 1 -0.000000673 -0.000000050 0.000001227 36 1 0.000001867 -0.000000621 0.000001281 37 1 0.000002542 -0.000000650 0.000000519 38 1 0.000003376 -0.000000693 -0.000000402 39 1 0.000001808 -0.000000103 -0.000001764 40 1 0.000001024 -0.000000079 -0.000000899 41 1 -0.000001536 0.000000519 -0.000000840 42 1 -0.000003256 0.000000724 0.000000145 43 1 -0.000002648 0.000000436 0.000001176 44 1 -0.000000327 -0.000000042 0.000000856 45 1 0.000000278 -0.000000080 0.000000271 46 1 -0.000000695 0.000000143 0.000000134 47 1 -0.000000738 -0.000000004 0.000001001 48 1 -0.000001374 0.000000210 0.000000634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003608 RMS 0.000001158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000049 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 Trust test= 0.00D+00 RLast= 8.61D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.59685724D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000384 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 -0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76613 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 -0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 0.00000 0.00000 -0.00000 -0.00000 1.92616 A23 1.86419 -0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 -0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 -0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 -0.00000 0.00000 -0.00000 -0.00000 1.98707 A40 2.13953 0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 0.00000 0.00000 0.00000 0.00000 2.15658 A42 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A43 2.10245 0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 -0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 0.00000 0.00000 0.00000 0.00000 2.09263 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 -0.00000 0.00000 -0.00000 -0.00000 2.09630 A58 2.09860 -0.00000 0.00000 0.00000 0.00000 2.09860 A59 2.08829 0.00000 0.00000 0.00000 0.00000 2.08829 A60 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 -0.00000 0.00000 -0.00000 -0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A68 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A77 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A78 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A79 2.12053 0.00000 0.00000 0.00000 0.00000 2.12053 A80 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A81 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A82 2.05418 -0.00000 0.00000 -0.00000 -0.00000 2.05418 A83 2.15122 -0.00000 0.00000 0.00000 0.00000 2.15122 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12077 -0.00000 0.00000 -0.00000 -0.00000 -3.12078 D5 1.21597 -0.00000 0.00000 0.00000 0.00000 1.21597 D6 -0.88240 0.00000 0.00000 0.00000 0.00000 -0.88239 D7 -2.97685 0.00000 0.00000 0.00000 0.00000 -2.97685 D8 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D9 3.04117 -0.00000 0.00000 -0.00000 -0.00000 3.04117 D10 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D11 -3.13763 -0.00000 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-0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.200420D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119136 6.732516 2 9 0 -1.803772 10.940495 2.996054 3 9 0 2.389827 9.349992 -0.061227 4 8 0 1.184742 8.320880 4.460772 5 7 0 1.092983 11.284482 4.951491 6 7 0 2.380361 11.051872 5.318094 7 7 0 2.220251 12.969413 4.100028 8 7 0 -0.463668 7.306939 6.529713 9 7 0 3.539812 3.964057 12.103401 10 6 0 3.003851 12.093689 4.783392 11 6 0 1.024066 12.419380 4.223708 12 6 0 0.045830 10.324105 5.215891 13 6 0 0.056653 9.131726 4.223249 14 6 0 -1.257235 8.303653 4.407636 15 6 0 -1.270196 7.079251 3.493594 16 6 0 -1.411894 7.883537 5.839436 17 6 0 -2.157586 7.392679 8.099640 18 6 0 -0.862690 7.023906 7.818928 19 6 0 2.790181 4.486672 11.374265 20 6 0 0.071711 6.376193 8.740875 21 6 0 -0.238646 6.219872 10.101287 22 6 0 0.645795 5.601359 10.966849 23 6 0 1.875803 5.122809 10.486941 24 6 0 2.198799 5.276647 9.130310 25 6 0 1.304632 5.896010 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988597 28 6 0 1.342939 9.736414 0.693250 29 6 0 0.407535 10.602377 0.147272 30 6 0 -0.664470 10.996176 0.941097 31 6 0 -0.760945 10.509901 2.234352 32 1 0 4.070348 12.227333 4.902233 33 1 0 0.090705 12.798654 3.829358 34 1 0 1.032281 7.882794 5.316702 35 1 0 -2.099170 8.953714 4.149172 36 1 0 -2.714833 7.264417 9.016369 37 1 0 -1.179102 6.595641 10.492200 38 1 0 0.396906 5.487936 12.016530 39 1 0 3.148575 4.907463 8.758165 40 1 0 1.552449 6.009484 7.223282 41 1 0 1.997057 8.581104 2.381972 42 1 0 0.521069 10.960456 -0.869283 43 1 0 -1.421842 11.678355 0.572187 44 1 0 -0.907440 10.855145 5.170801 45 1 0 0.181781 9.945577 6.231837 46 1 0 -0.407544 6.442085 3.701685 47 1 0 -2.179268 6.492771 3.644794 48 1 0 -1.228696 7.381411 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390531 3.511873 5.527331 3.005355 0.000000 6 N 6.195253 4.786569 5.642125 3.102068 1.358620 7 N 7.521481 4.639831 5.517699 4.776115 2.198799 8 N 2.566949 5.242647 7.467060 2.832993 4.553547 9 N 9.351853 12.655764 13.353237 9.107034 10.522615 10 C 7.371357 5.257155 5.601360 4.200872 2.081944 11 C 6.333111 3.419196 5.444916 4.108493 1.349967 12 C 3.972753 2.954428 5.855868 2.424919 1.445254 13 C 4.000769 2.870338 4.883449 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442615 3.834663 15 C 3.767843 3.929562 5.584691 2.916127 5.039250 16 C 1.743192 4.193254 7.170870 2.972288 4.316164 17 C 1.712777 6.225654 9.545144 5.027332 5.968514 18 C 2.547731 6.283742 8.836650 4.141417 5.495394 19 C 8.185856 11.530423 12.433126 8.066906 9.504879 20 C 3.980545 7.573194 9.575706 4.831142 6.284404 21 C 4.689027 8.672845 10.953685 6.185118 7.344652 22 C 6.064041 9.901531 11.777621 7.072149 8.287484 23 C 6.766773 10.173403 11.375286 6.857109 8.319870 24 C 6.303004 9.258987 10.055495 5.665709 7.401313 25 C 4.991267 7.934449 9.086664 4.519699 6.333486 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027776 4.537798 29 C 7.772226 3.622122 2.354021 4.941210 4.900574 30 C 6.839014 2.350311 3.611551 4.792171 4.388054 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287191 6.308309 5.978226 4.876678 3.123476 33 H 6.261986 2.781401 5.684706 4.652532 2.134586 34 H 4.176943 4.772645 5.737396 0.973540 3.421775 35 H 2.827727 2.316082 6.167299 3.358816 4.033117 36 H 2.444854 7.112509 10.621202 6.089029 6.869034 37 H 4.402770 8.686781 11.475997 6.703904 7.605725 38 H 6.756449 10.767654 12.835864 8.107758 9.165110 39 H 7.133432 9.701812 9.904213 5.828864 7.706011 40 H 4.942601 7.310852 8.057559 3.620666 5.761748 41 H 6.559473 4.515543 2.591270 2.246994 3.837711 42 H 8.803280 4.510668 2.595920 5.984756 5.857772 43 H 7.264571 2.562312 4.511242 5.760903 5.065351 44 H 3.722410 2.353767 6.364870 3.362122 2.057698 45 H 3.608894 3.924612 6.695733 2.604274 2.064520 46 H 4.261737 4.762674 5.517310 2.577102 5.221341 47 H 3.561548 4.510445 6.540254 3.914634 5.947737 48 H 4.657979 3.647272 4.821306 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856032 6.720893 0.000000 9 N 9.880377 12.119888 7.633395 0.000000 10 C 1.326660 1.359378 6.163302 10.952657 0.000000 11 C 2.215242 1.322381 5.802418 11.828400 2.082995 12 C 2.447473 3.601515 3.330016 10.004795 3.473956 13 C 3.207065 4.407288 2.986696 10.046591 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873499 3.149659 10.342602 6.713839 16 C 4.969038 6.487229 1.306935 8.894885 6.191882 17 C 6.459075 8.140167 2.311142 7.761823 7.728998 18 C 5.744220 7.660535 1.378913 6.863047 7.061679 19 C 8.941309 11.189112 6.481599 1.169066 10.067371 20 C 6.237569 8.344114 2.458080 5.399325 7.546448 21 C 7.286039 9.360427 3.740119 4.834658 8.561280 22 C 8.038983 10.194134 4.881402 3.513951 9.270702 23 C 7.881964 10.123265 5.089519 2.593179 9.077231 24 C 6.922368 9.191455 4.239566 3.515748 8.125015 25 C 6.039185 8.263494 2.856004 4.837378 7.312738 26 C 3.643247 4.128040 4.446671 11.409487 4.248031 27 C 3.952120 4.385782 5.226629 11.642112 4.357478 28 C 4.918928 4.777876 6.574989 12.974510 5.004462 29 C 5.552611 4.951068 7.235638 14.029522 5.518920 30 C 5.332185 4.711064 6.699509 13.846434 5.424421 31 C 4.435200 4.291558 5.366327 12.599315 4.814527 32 H 2.100168 2.148738 6.885947 10.973606 1.081388 33 H 3.241929 2.153459 6.144768 12.585954 3.145405 34 H 3.443890 5.363326 2.010191 8.228214 4.680080 35 H 5.082799 5.897936 3.324712 10.952834 6.025155 36 H 7.347317 9.004024 3.354551 7.716394 8.599030 37 H 7.700594 9.645747 4.088899 5.638206 8.961925 38 H 8.930875 11.043916 5.844187 3.493940 10.136587 39 H 7.083644 9.357087 4.875632 3.497669 8.213502 40 H 5.453518 7.657760 2.495828 5.652340 6.713954 41 H 3.856478 4.717922 4.988228 10.872139 4.372494 42 H 6.461343 5.622916 8.310417 15.045031 6.277035 43 H 6.113335 5.232335 7.451140 14.734223 6.123194 44 H 3.296974 3.924174 3.825354 10.738999 4.120956 45 H 2.625370 4.224163 2.732717 9.029409 3.830986 46 H 5.624529 7.047694 2.957848 9.607866 6.689419 47 H 6.661498 7.842824 3.453825 10.519046 7.715660 48 H 5.895608 6.772263 4.157422 11.301403 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910350 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790985 3.907863 4.701208 18 C 6.752525 4.300293 4.268138 3.664742 4.344841 19 C 10.824855 8.918108 8.954648 8.915427 9.236509 20 C 7.604728 5.292655 5.291704 4.925258 5.461590 21 C 8.635640 6.386920 6.566386 6.147953 6.742718 22 C 9.596794 7.465775 7.634573 7.344875 7.855236 23 C 9.653678 7.627991 7.656014 7.542655 7.914031 24 C 8.744906 6.740533 6.597701 6.588671 6.859729 25 C 7.683104 5.526184 5.331794 5.225053 5.556330 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883236 3.605629 2.533141 3.606132 3.647278 28 C 4.445685 4.741535 3.805401 4.755036 4.661643 29 C 4.505434 5.089123 4.347359 5.119208 5.140532 30 C 3.956286 4.385211 3.843009 4.429215 4.714281 31 C 3.284799 3.094347 2.554123 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666403 2.635005 1.925440 2.499081 3.044799 35 H 4.665940 2.759871 2.164427 1.094640 2.151881 36 H 7.970108 5.605942 5.843114 4.944191 5.711595 37 H 8.835376 6.575814 6.874486 6.320231 7.015887 38 H 10.448269 8.352273 8.609773 8.280079 8.829040 39 H 9.027942 7.177377 6.926026 7.062038 7.208184 40 H 7.096718 4.991540 4.581047 4.591884 4.798156 41 H 4.367043 3.856998 2.731054 3.843268 3.763802 42 H 5.321656 6.136786 5.430822 6.169834 6.107952 43 H 4.457038 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170815 2.845064 4.221616 46 H 6.168474 4.191473 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693982 0.000000 20 C 3.590477 2.532625 1.463770 4.230261 0.000000 21 C 4.723100 3.010714 2.499012 3.714599 1.404094 22 C 5.977690 4.391885 3.769426 2.450899 2.425881 23 C 6.326917 5.207662 4.269872 1.424114 2.806147 24 C 5.537403 4.951561 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485084 3.716281 1.403406 26 C 3.852337 6.212165 5.755862 10.343486 6.781644 27 C 4.873576 7.236566 6.587200 10.638896 7.431944 28 C 6.124172 8.520644 7.937114 11.989094 8.813137 29 C 6.565298 8.951098 8.559979 13.004776 9.582454 30 C 5.851571 8.152258 7.944985 12.773380 9.095205 31 C 4.507566 6.787435 6.584072 11.507727 7.753432 32 H 7.057045 8.507905 7.740647 10.170735 8.059783 33 H 5.518748 7.246701 7.083314 11.545641 8.085256 34 H 2.499448 4.261479 3.254188 7.163653 3.862318 35 H 2.115330 4.248110 4.326680 9.801132 5.695620 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580502 2.163292 38 H 6.867835 5.049307 4.643883 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409480 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912353 7.000302 42 H 7.629593 10.017275 9.638269 14.034358 10.657042 43 H 6.491891 8.693152 8.630864 13.643545 9.852466 44 H 3.087393 4.704214 4.657571 9.628749 5.810781 45 H 2.635486 3.934287 3.485102 7.940274 4.364389 46 H 2.767035 4.827865 4.182985 8.539178 5.062358 47 H 2.709160 4.544882 4.408954 9.405561 5.572301 48 H 3.437284 5.731459 5.399260 10.211814 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384945 0.000000 26 C 8.076065 9.126251 9.080035 7.953349 6.729249 27 C 8.786544 9.710289 9.469290 8.228960 7.124393 28 C 10.167529 11.096464 10.839081 9.581545 8.497249 29 C 10.895243 11.921837 11.793652 10.595612 9.433060 30 C 10.339414 11.460216 11.492283 10.391079 9.145835 31 C 8.975846 10.115790 10.201883 9.148840 7.875292 32 H 9.038096 9.613046 9.299422 8.348135 7.687465 33 H 9.095380 10.151500 10.316423 9.440589 8.298574 34 H 5.222339 6.105610 5.921184 4.764071 3.572305 35 H 6.809047 8.077985 8.404973 7.536915 6.159678 36 H 2.898210 4.226577 5.274752 5.301697 4.310591 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146581 1.084731 2.158726 3.409065 3.873536 39 H 3.872940 3.409352 2.157542 1.084833 2.147721 40 H 3.396351 3.873355 3.397384 2.142796 1.084555 41 H 8.376253 9.187214 8.812776 7.516661 6.511048 42 H 11.975129 12.993441 12.840454 11.623783 10.480671 43 H 11.045304 12.216955 12.334991 11.284165 10.008604 44 H 6.800201 7.975523 8.298642 7.513060 6.253807 45 H 5.387975 6.442660 6.650918 5.853922 4.671858 46 H 6.405686 7.389110 7.279688 6.133615 4.911918 47 H 6.747354 7.898612 8.070649 7.123013 5.823594 48 H 7.807942 8.906282 8.912276 7.802882 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386708 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390839 0.000000 31 C 1.395060 2.379525 2.720221 2.393701 1.385020 32 H 5.137271 5.033451 5.599909 6.218227 6.294828 33 H 3.331189 4.159325 4.558572 4.299044 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385501 9.232232 10.594553 11.206645 10.528681 38 H 10.114413 10.744326 12.131002 12.924276 12.415009 39 H 8.172406 8.265986 9.571935 10.681424 10.616887 40 H 5.888069 6.165050 7.521650 8.513249 8.321519 41 H 2.148822 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162338 5.134611 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124075 5.460021 46 H 3.367960 3.681515 4.792439 5.532290 5.331660 47 H 4.013162 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133152 3.901838 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780013 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429247 5.317580 5.221536 0.000000 35 H 2.806973 7.024716 4.436371 3.509413 0.000000 36 H 7.768308 9.359238 8.087268 5.301962 5.188678 37 H 9.148133 9.514221 9.191476 5.773453 6.829425 38 H 11.056751 10.465508 10.980443 7.143300 8.951946 39 H 9.446258 8.324565 9.793600 5.017466 8.071790 40 H 7.105981 7.098502 7.729698 2.723034 5.608295 41 H 3.368772 4.893387 4.849416 3.167186 4.476707 42 H 3.388084 6.892950 5.063736 6.928185 6.006459 43 H 2.136554 7.015328 3.761919 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338789 7.413631 6.377344 2.599426 3.061066 47 H 4.487574 8.574617 6.704550 3.878335 2.513375 48 H 3.170202 7.589856 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673304 2.456501 0.000000 39 H 6.324670 4.958388 4.304134 0.000000 40 H 4.795802 4.300091 4.958076 2.473446 0.000000 41 H 8.243228 8.933412 10.244651 7.448320 5.499926 42 H 11.038927 12.289243 14.000288 11.671773 9.542823 43 H 9.615555 11.148971 13.137812 11.564771 9.231445 44 H 5.563128 6.821617 8.796150 8.043343 5.808973 45 H 4.830384 5.587912 7.306128 6.369206 4.284218 46 H 5.851981 6.835933 8.407984 6.369383 4.053438 47 H 5.453081 6.920829 8.816594 7.552859 5.192769 48 H 6.739347 8.086655 9.892515 8.071558 5.697265 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523514 0.000000 44 H 4.624385 6.207604 4.699951 0.000000 45 H 4.469729 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493978 6.183938 4.677958 4.361586 47 H 4.837101 6.901371 6.074940 4.793386 4.918253 48 H 3.442178 5.181587 4.690904 4.427829 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420620 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5851042796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2556 2505. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3131 1610. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 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 0.000000550 -0.000000384 0.000001522 2 9 -0.000001362 0.000000072 0.000001265 3 9 -0.000002746 0.000000754 -0.000000901 4 8 -0.000000462 0.000000157 -0.000000437 5 7 -0.000000483 0.000000103 -0.000000092 6 7 -0.000000257 0.000000209 -0.000000761 7 7 -0.000001043 0.000000231 -0.000000411 8 7 0.000000647 -0.000000189 0.000000281 9 7 0.000003507 -0.000000431 -0.000002130 10 6 -0.000000544 0.000000282 -0.000000880 11 6 -0.000000922 0.000000264 0.000000017 12 6 -0.000000267 0.000000039 0.000000425 13 6 -0.000000704 0.000000079 0.000000269 14 6 -0.000000447 0.000000019 0.000000723 15 6 -0.000000870 0.000000073 0.000000597 16 6 0.000000291 -0.000000214 0.000000843 17 6 0.000001446 -0.000000470 0.000001065 18 6 0.000001289 -0.000000383 0.000000423 19 6 0.000003594 -0.000000760 -0.000001193 20 6 0.000001744 -0.000000369 -0.000000178 21 6 0.000002347 -0.000000481 -0.000000121 22 6 0.000002616 -0.000000478 -0.000000347 23 6 0.000002584 -0.000000364 -0.000001230 24 6 0.000002097 -0.000000220 -0.000001567 25 6 0.000001398 -0.000000126 -0.000000812 26 6 -0.000001386 0.000000320 0.000000221 27 6 -0.000001752 0.000000466 -0.000000382 28 6 -0.000002388 0.000000635 -0.000000398 29 6 -0.000002713 0.000000567 0.000000215 30 6 -0.000002392 0.000000430 0.000000766 31 6 -0.000001745 0.000000287 0.000000748 32 1 -0.000000564 0.000000353 -0.000001386 33 1 -0.000001067 0.000000137 0.000000632 34 1 -0.000000010 0.000000083 -0.000000411 35 1 -0.000000671 -0.000000041 0.000001228 36 1 0.000001805 -0.000000624 0.000001354 37 1 0.000002623 -0.000000685 0.000000524 38 1 0.000003420 -0.000000732 -0.000000292 39 1 0.000001944 -0.000000184 -0.000001761 40 1 0.000001057 -0.000000112 -0.000000831 41 1 -0.000001475 0.000000436 -0.000000783 42 1 -0.000003257 0.000000707 0.000000181 43 1 -0.000002594 0.000000385 0.000001198 44 1 -0.000000319 -0.000000074 0.000000858 45 1 0.000000250 -0.000000112 0.000000186 46 1 -0.000000690 0.000000128 0.000000128 47 1 -0.000000710 0.000000009 0.000000990 48 1 -0.000001370 0.000000205 0.000000641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003594 RMS 0.000001158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000566 RMS 0.000000052 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 2.41D-11 DEPred=-1.20D-12 R=-2.01D+01 Trust test=-2.01D+01 RLast= 9.27D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.72551403D-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= 1.66728371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000346 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 -0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 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-0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.240768D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732517 2 9 0 -1.803776 10.940491 2.996051 3 9 0 2.389831 9.349994 -0.061223 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092981 11.284484 4.951489 6 7 0 2.380359 11.051875 5.318095 7 7 0 2.220250 12.969414 4.100025 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539812 3.964048 12.103398 10 6 0 3.003849 12.093691 4.783392 11 6 0 1.024065 12.419381 4.223704 12 6 0 0.045828 10.324108 5.215891 13 6 0 0.056652 9.131727 4.223250 14 6 0 -1.257235 8.303653 4.407637 15 6 0 -1.270195 7.079251 3.493595 16 6 0 -1.411893 7.883538 5.839437 17 6 0 -2.157584 7.392682 8.099641 18 6 0 -0.862688 7.023908 7.818929 19 6 0 2.790180 4.486665 11.374263 20 6 0 0.071712 6.376194 8.740876 21 6 0 -0.238644 6.219874 10.101288 22 6 0 0.645796 5.601359 10.966849 23 6 0 1.875802 5.122805 10.486940 24 6 0 2.198797 5.276642 9.130308 25 6 0 1.304630 5.896007 8.273029 26 6 0 0.169395 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988599 28 6 0 1.342942 9.736415 0.693252 29 6 0 0.407537 10.602376 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509899 2.234351 32 1 0 4.070346 12.227336 4.902235 33 1 0 0.090704 12.798654 3.829353 34 1 0 1.032282 7.882797 5.316704 35 1 0 -2.099170 8.953714 4.149172 36 1 0 -2.714831 7.264420 9.016372 37 1 0 -1.179098 6.595647 10.492202 38 1 0 0.396908 5.487939 12.016531 39 1 0 3.148571 4.907454 8.758162 40 1 0 1.552447 6.009480 7.223281 41 1 0 1.997060 8.581107 2.381976 42 1 0 0.521072 10.960454 -0.869283 43 1 0 -1.421843 11.678351 0.572184 44 1 0 -0.907443 10.855146 5.170799 45 1 0 0.181778 9.945580 6.231837 46 1 0 -0.407542 6.442085 3.701686 47 1 0 -2.179267 6.492770 3.644795 48 1 0 -1.228695 7.381411 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791635 0.000000 5 N 5.390530 3.511875 5.527328 3.005354 0.000000 6 N 6.195251 4.786572 5.642123 3.102067 1.358620 7 N 7.521481 4.639835 5.517694 4.776113 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553548 9 N 9.351854 12.655768 13.353235 9.107034 10.522622 10 C 7.371356 5.257158 5.601356 4.200871 2.081944 11 C 6.333112 3.419200 5.444911 4.108492 1.349967 12 C 3.972752 2.954429 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883449 1.409422 2.497733 14 C 2.847094 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584693 2.916127 5.039250 16 C 1.743193 4.193254 7.170871 2.972288 4.316164 17 C 1.712777 6.225654 9.545143 5.027331 5.968514 18 C 2.547732 6.283743 8.836649 4.141416 5.495394 19 C 8.185857 11.530426 12.433125 8.066907 9.504885 20 C 3.980545 7.573195 9.575704 4.831141 6.284405 21 C 4.689027 8.672846 10.953683 6.185116 7.344653 22 C 6.064040 9.901533 11.777619 7.072149 8.287486 23 C 6.766773 10.173406 11.375285 6.857109 8.319875 24 C 6.303004 9.258990 10.055493 5.665709 7.401319 25 C 4.991266 7.934451 9.086663 4.519700 6.333491 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772227 3.622122 2.354021 4.941210 4.900572 30 C 6.839014 2.350311 3.611551 4.792170 4.388054 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287189 6.308313 5.978223 4.876677 3.123476 33 H 6.261987 2.781405 5.684700 4.652531 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421774 35 H 2.827727 2.316081 6.167301 3.358816 4.033117 36 H 2.444854 7.112509 10.621201 6.089027 6.869033 37 H 4.402770 8.686781 11.475995 6.703902 7.605723 38 H 6.756449 10.767655 12.835862 8.107757 9.165111 39 H 7.133431 9.701814 9.904211 5.828865 7.706019 40 H 4.942601 7.310853 8.057558 3.620668 5.761754 41 H 6.559473 4.515543 2.591270 2.246993 3.837708 42 H 8.803281 4.510668 2.595920 5.984756 5.857770 43 H 7.264572 2.562312 4.511242 5.760903 5.065351 44 H 3.722410 2.353768 6.364869 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762672 5.517311 2.577103 5.221341 47 H 3.561550 4.510442 6.540256 3.914635 5.947737 48 H 4.657980 3.647269 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856031 6.720893 0.000000 9 N 9.880383 12.119894 7.633396 0.000000 10 C 1.326660 1.359378 6.163302 10.952664 0.000000 11 C 2.215242 1.322381 5.802420 11.828407 2.082996 12 C 2.447473 3.601515 3.330017 10.004801 3.473956 13 C 3.207065 4.407287 2.986696 10.046593 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342600 6.713839 16 C 4.969037 6.487229 1.306935 8.894886 6.191881 17 C 6.459073 8.140166 2.311142 7.761824 7.728996 18 C 5.744219 7.660535 1.378913 6.863048 7.061678 19 C 8.941315 11.189119 6.481599 1.169066 10.067377 20 C 6.237570 8.344115 2.458080 5.399326 7.546448 21 C 7.286038 9.360427 3.740119 4.834659 8.561279 22 C 8.038984 10.194136 4.881402 3.513952 9.270702 23 C 7.881968 10.123270 5.089519 2.593180 9.077235 24 C 6.922374 9.191461 4.239566 3.515749 8.125020 25 C 6.039189 8.263498 2.856004 4.837379 7.312742 26 C 3.643247 4.128039 4.446670 11.409488 4.248031 27 C 3.952118 4.385778 5.226628 11.642112 4.357476 28 C 4.918927 4.777871 6.574988 12.974510 5.004459 29 C 5.552610 4.951066 7.235638 14.029522 5.518919 30 C 5.332186 4.711064 6.699509 13.846435 5.424422 31 C 4.435201 4.291559 5.366327 12.599317 4.814529 32 H 2.100168 2.148738 6.885946 10.973611 1.081388 33 H 3.241929 2.153459 6.144769 12.585961 3.145405 34 H 3.443889 5.363324 2.010191 8.228215 4.680078 35 H 5.082798 5.897936 3.324712 10.952835 6.025155 36 H 7.347314 9.004023 3.354551 7.716395 8.599027 37 H 7.700590 9.645745 4.088898 5.638207 8.961922 38 H 8.930874 11.043917 5.844187 3.493942 10.136587 39 H 7.083652 9.357095 4.875631 3.497669 8.213510 40 H 5.453524 7.657765 2.495827 5.652341 6.713960 41 H 3.856476 4.717917 4.988227 10.872137 4.372491 42 H 6.461343 5.622913 8.310417 15.045031 6.277033 43 H 6.113336 5.232336 7.451141 14.734225 6.123196 44 H 3.296974 3.924174 3.825357 10.739006 4.120956 45 H 2.625370 4.224163 2.732719 9.029416 3.830986 46 H 5.624529 7.047693 2.957848 9.607863 6.689419 47 H 6.661498 7.842824 3.453825 10.519042 7.715660 48 H 5.895608 6.772262 4.157421 11.301401 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790984 3.907863 4.701209 18 C 6.752526 4.300294 4.268137 3.664742 4.344841 19 C 10.824862 8.918114 8.954650 8.915427 9.236507 20 C 7.604730 5.292657 5.291704 4.925257 5.461589 21 C 8.635642 6.386921 6.566385 6.147953 6.742717 22 C 9.596797 7.465778 7.634573 7.344875 7.855235 23 C 9.653683 7.627996 7.656015 7.542655 7.914029 24 C 8.744912 6.740538 6.597703 6.588670 6.859726 25 C 7.683109 5.526188 5.331795 5.225052 5.556328 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883232 3.605628 2.533141 3.606132 3.647279 28 C 4.445681 4.741534 3.805401 4.755037 4.661644 29 C 4.505431 5.089122 4.347359 5.119209 5.140532 30 C 3.956285 4.385210 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550393 33 H 1.081907 2.836878 3.688179 4.728253 5.888663 34 H 4.666402 2.635005 1.925440 2.499082 3.044801 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970108 5.605942 5.843113 4.944191 5.711596 37 H 8.835376 6.575813 6.874484 6.320231 7.015887 38 H 10.448271 8.352275 8.609773 8.280079 8.829040 39 H 9.027950 7.177384 6.926028 7.062037 7.208180 40 H 7.096723 4.991546 4.581049 4.591883 4.798153 41 H 4.367039 3.856997 2.731054 3.843269 3.763804 42 H 5.321652 6.136785 5.430822 6.169834 6.107952 43 H 4.457038 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778791 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269872 1.424115 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873577 7.236565 6.587199 10.638896 7.431943 28 C 6.124172 8.520644 7.937114 11.989094 8.813136 29 C 6.565299 8.951098 8.559979 13.004777 9.582454 30 C 5.851571 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787435 6.584072 11.507729 7.753432 32 H 7.057044 8.507902 7.740646 10.170740 8.059783 33 H 5.518750 7.246702 7.083316 11.545648 8.085259 34 H 2.499448 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601570 2.937630 37 H 4.833330 2.705003 2.725786 4.580503 2.163292 38 H 6.867834 5.049307 4.643883 2.672603 3.409497 39 H 6.178500 5.896210 4.631602 2.673853 3.409480 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912352 7.000301 42 H 7.629593 10.017276 9.638269 14.034358 10.657041 43 H 6.491892 8.693152 8.630864 13.643548 9.852467 44 H 3.087394 4.704214 4.657573 9.628755 5.810784 45 H 2.635486 3.934285 3.485103 7.940280 4.364391 46 H 2.767035 4.827866 4.182985 8.539176 5.062357 47 H 2.709160 4.544883 4.408955 9.405558 5.572300 48 H 3.437284 5.731460 5.399260 10.211813 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080035 7.953350 6.729250 27 C 8.786543 9.710288 9.469290 8.228959 7.124393 28 C 10.167527 11.096463 10.839080 9.581544 8.497248 29 C 10.895242 11.921836 11.793652 10.595612 9.433059 30 C 10.339414 11.460216 11.492284 10.391080 9.145835 31 C 8.975846 10.115790 10.201885 9.148841 7.875293 32 H 9.038094 9.613046 9.299425 8.348140 7.687468 33 H 9.095382 10.151503 10.316428 9.440595 8.298578 34 H 5.222337 6.105609 5.921184 4.764072 3.572305 35 H 6.809046 8.077985 8.404973 7.536915 6.159677 36 H 2.898210 4.226577 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187211 8.812775 7.516660 6.511046 42 H 11.975128 12.993440 12.840454 11.623782 10.480671 43 H 11.045305 12.216956 12.334992 11.284166 10.008605 44 H 6.800203 7.975527 8.298648 7.513066 6.253812 45 H 5.387976 6.442663 6.650923 5.853929 4.671863 46 H 6.405685 7.389109 7.279686 6.133612 4.911915 47 H 6.747354 7.898611 8.070646 7.123009 5.823591 48 H 7.807942 8.906281 8.912275 7.802879 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386708 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390839 0.000000 31 C 1.395060 2.379525 2.720222 2.393701 1.385020 32 H 5.137272 5.033450 5.599908 6.218227 6.294829 33 H 3.331187 4.159321 4.558567 4.299040 3.487299 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385500 9.232230 10.594552 11.206643 10.528680 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172407 8.265986 9.571935 10.681424 10.616888 40 H 5.888069 6.165050 7.521650 8.513249 8.321519 41 H 2.148822 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134610 5.198932 4.239023 45 H 3.452433 4.428800 5.662859 6.124074 5.460021 46 H 3.367960 3.681516 4.792440 5.532290 5.331659 47 H 4.013162 4.697801 5.624837 5.984403 5.466739 48 H 2.673780 3.133153 3.901840 4.280966 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780016 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429247 5.317578 5.221535 0.000000 35 H 2.806973 7.024716 4.436372 3.509413 0.000000 36 H 7.768308 9.359235 8.087270 5.301960 5.188678 37 H 9.148132 9.514216 9.191476 5.773451 6.829424 38 H 11.056752 10.465506 10.980446 7.143299 8.951946 39 H 9.446260 8.324573 9.793607 5.017468 8.071790 40 H 7.105982 7.098507 7.729704 2.723036 5.608294 41 H 3.368772 4.893385 4.849411 3.167185 4.476708 42 H 3.388084 6.892950 5.063731 6.928185 6.006461 43 H 2.136554 7.015331 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244074 46 H 4.338788 7.413631 6.377343 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170200 7.589856 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673304 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795801 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933409 10.244648 7.448319 5.499925 42 H 11.038927 12.289242 14.000288 11.671772 9.542823 43 H 9.615556 11.148971 13.137814 11.564773 9.231446 44 H 5.563128 6.821617 8.796153 8.043350 5.808978 45 H 4.830383 5.587911 7.306130 6.369215 4.284225 46 H 5.851982 6.835933 8.407983 6.369379 4.053434 47 H 5.453082 6.920830 8.816593 7.552854 5.192765 48 H 6.739348 8.086655 9.892514 8.071555 5.697262 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207603 4.699950 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478385 6.493978 6.183936 4.677959 4.361587 47 H 4.837103 6.901372 6.074939 4.793386 4.918253 48 H 3.442180 5.181588 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850768753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2610 502. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2248 271. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000611 -0.000000324 0.000001439 2 9 -0.000001391 0.000000131 0.000001331 3 9 -0.000002729 0.000000769 -0.000000898 4 8 -0.000000462 0.000000171 -0.000000408 5 7 -0.000000523 0.000000145 -0.000000069 6 7 -0.000000256 0.000000111 -0.000000640 7 7 -0.000001019 0.000000304 -0.000000416 8 7 0.000000443 -0.000000150 0.000000324 9 7 0.000003597 -0.000000508 -0.000002005 10 6 -0.000000624 0.000000347 -0.000000964 11 6 -0.000000811 0.000000153 0.000000152 12 6 -0.000000254 -0.000000033 0.000000264 13 6 -0.000000607 0.000000121 0.000000185 14 6 -0.000000568 -0.000000034 0.000000786 15 6 -0.000000815 0.000000105 0.000000650 16 6 0.000000333 -0.000000210 0.000000764 17 6 0.000001354 -0.000000522 0.000001125 18 6 0.000001451 -0.000000369 0.000000297 19 6 0.000003016 -0.000000337 -0.000001817 20 6 0.000001727 -0.000000379 -0.000000041 21 6 0.000002522 -0.000000603 0.000000038 22 6 0.000002959 -0.000000593 -0.000000541 23 6 0.000002700 -0.000000436 -0.000001067 24 6 0.000001995 -0.000000263 -0.000001175 25 6 0.000001582 -0.000000265 -0.000000719 26 6 -0.000001449 0.000000273 0.000000250 27 6 -0.000001654 0.000000404 -0.000000378 28 6 -0.000002449 0.000000637 -0.000000418 29 6 -0.000002803 0.000000611 0.000000239 30 6 -0.000002297 0.000000369 0.000000726 31 6 -0.000001720 0.000000320 0.000000650 32 1 -0.000000550 0.000000340 -0.000001414 33 1 -0.000001149 0.000000164 0.000000561 34 1 -0.000000026 0.000000063 -0.000000420 35 1 -0.000000666 -0.000000043 0.000001213 36 1 0.000001787 -0.000000630 0.000001379 37 1 0.000002570 -0.000000665 0.000000529 38 1 0.000003415 -0.000000713 -0.000000390 39 1 0.000001870 -0.000000137 -0.000001750 40 1 0.000001051 -0.000000103 -0.000000855 41 1 -0.000001481 0.000000464 -0.000000794 42 1 -0.000003251 0.000000698 0.000000206 43 1 -0.000002601 0.000000391 0.000001209 44 1 -0.000000310 -0.000000058 0.000000854 45 1 0.000000277 -0.000000081 0.000000267 46 1 -0.000000694 0.000000145 0.000000134 47 1 -0.000000727 0.000000006 0.000000997 48 1 -0.000001374 0.000000217 0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003597 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000030 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= -2.73D-12 DEPred=-1.24D-12 R= 2.20D+00 Trust test= 2.20D+00 RLast= 8.94D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-6.69572455D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000292 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 -0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 0.00000 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0.01381 D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.802972D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119136 6.732516 2 9 0 -1.803773 10.940495 2.996054 3 9 0 2.389827 9.349992 -0.061227 4 8 0 1.184742 8.320881 4.460772 5 7 0 1.092982 11.284482 4.951490 6 7 0 2.380361 11.051873 5.318093 7 7 0 2.220250 12.969414 4.100026 8 7 0 -0.463668 7.306940 6.529713 9 7 0 3.539811 3.964054 12.103402 10 6 0 3.003850 12.093690 4.783391 11 6 0 1.024065 12.419381 4.223707 12 6 0 0.045830 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270196 7.079251 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157585 7.392679 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790180 4.486670 11.374265 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219872 10.101287 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875802 5.122807 10.486941 24 6 0 2.198798 5.276645 9.130310 25 6 0 1.304632 5.896008 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988597 28 6 0 1.342939 9.736414 0.693250 29 6 0 0.407536 10.602376 0.147272 30 6 0 -0.664470 10.996175 0.941097 31 6 0 -0.760945 10.509901 2.234352 32 1 0 4.070348 12.227335 4.902232 33 1 0 0.090704 12.798654 3.829358 34 1 0 1.032281 7.882794 5.316702 35 1 0 -2.099169 8.953715 4.149172 36 1 0 -2.714833 7.264417 9.016370 37 1 0 -1.179102 6.595642 10.492200 38 1 0 0.396906 5.487937 12.016530 39 1 0 3.148574 4.907460 8.758165 40 1 0 1.552449 6.009482 7.223282 41 1 0 1.997058 8.581104 2.381973 42 1 0 0.521070 10.960455 -0.869284 43 1 0 -1.421842 11.678355 0.572187 44 1 0 -0.907441 10.855145 5.170801 45 1 0 0.181782 9.945578 6.231837 46 1 0 -0.407544 6.442085 3.701685 47 1 0 -2.179268 6.492771 3.644794 48 1 0 -1.228695 7.381412 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390531 3.511872 5.527331 3.005355 0.000000 6 N 6.195254 4.786569 5.642124 3.102068 1.358620 7 N 7.521481 4.639830 5.517699 4.776115 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655766 13.353239 9.107035 10.522618 10 C 7.371357 5.257154 5.601359 4.200873 2.081944 11 C 6.333112 3.419196 5.444916 4.108493 1.349967 12 C 3.972754 2.954428 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883449 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767843 3.929561 5.584691 2.916127 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316165 17 C 1.712778 6.225654 9.545144 5.027332 5.968515 18 C 2.547732 6.283743 8.836650 4.141416 5.495395 19 C 8.185857 11.530424 12.433128 8.066907 9.504882 20 C 3.980545 7.573194 9.575706 4.831142 6.284405 21 C 4.689027 8.672845 10.953685 6.185118 7.344653 22 C 6.064040 9.901532 11.777621 7.072150 8.287486 23 C 6.766773 10.173404 11.375287 6.857110 8.319872 24 C 6.303004 9.258988 10.055496 5.665710 7.401316 25 C 4.991267 7.934450 9.086665 4.519700 6.333488 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027776 4.537797 29 C 7.772226 3.622122 2.354021 4.941210 4.900573 30 C 6.839014 2.350311 3.611551 4.792171 4.388054 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287191 6.308309 5.978225 4.876678 3.123476 33 H 6.261985 2.781401 5.684706 4.652532 2.134586 34 H 4.176943 4.772645 5.737396 0.973540 3.421776 35 H 2.827727 2.316082 6.167299 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089029 6.869034 37 H 4.402769 8.686781 11.475997 6.703904 7.605725 38 H 6.756448 10.767654 12.835865 8.107758 9.165111 39 H 7.133432 9.701813 9.904214 5.828865 7.706014 40 H 4.942602 7.310853 8.057560 3.620667 5.761751 41 H 6.559473 4.515544 2.591270 2.246994 3.837711 42 H 8.803280 4.510668 2.595920 5.984756 5.857771 43 H 7.264571 2.562312 4.511242 5.760903 5.065350 44 H 3.722410 2.353767 6.364870 3.362122 2.057698 45 H 3.608894 3.924612 6.695733 2.604274 2.064520 46 H 4.261737 4.762674 5.517310 2.577103 5.221341 47 H 3.561548 4.510444 6.540255 3.914635 5.947737 48 H 4.657979 3.647272 4.821306 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856032 6.720893 0.000000 9 N 9.880381 12.119892 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952662 0.000000 11 C 2.215242 1.322381 5.802419 11.828403 2.082995 12 C 2.447473 3.601515 3.330016 10.004797 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873499 3.149659 10.342602 6.713840 16 C 4.969038 6.487230 1.306935 8.894886 6.191882 17 C 6.459076 8.140167 2.311142 7.761823 7.728999 18 C 5.744221 7.660536 1.378913 6.863047 7.061680 19 C 8.941313 11.189116 6.481599 1.169066 10.067375 20 C 6.237571 8.344115 2.458080 5.399325 7.546449 21 C 7.286040 9.360428 3.740119 4.834658 8.561282 22 C 8.038985 10.194136 4.881402 3.513951 9.270704 23 C 7.881967 10.123268 5.089519 2.593180 9.077235 24 C 6.922371 9.191458 4.239566 3.515749 8.125018 25 C 6.039188 8.263497 2.856004 4.837378 7.312741 26 C 3.643246 4.128040 4.446671 11.409488 4.248031 27 C 3.952119 4.385782 5.226629 11.642114 4.357478 28 C 4.918928 4.777875 6.574989 12.974512 5.004461 29 C 5.552610 4.951068 7.235638 14.029524 5.518919 30 C 5.332185 4.711063 6.699509 13.846435 5.424420 31 C 4.435199 4.291557 5.366327 12.599316 4.814527 32 H 2.100168 2.148738 6.885948 10.973611 1.081388 33 H 3.241929 2.153459 6.144768 12.585957 3.145405 34 H 3.443891 5.363326 2.010191 8.228215 4.680080 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347318 9.004025 3.354551 7.716394 8.599031 37 H 7.700594 9.645747 4.088898 5.638206 8.961926 38 H 8.930876 11.043918 5.844187 3.493941 10.136590 39 H 7.083648 9.357091 4.875632 3.497669 8.213506 40 H 5.453521 7.657763 2.495828 5.652341 6.713957 41 H 3.856478 4.717922 4.988228 10.872140 4.372494 42 H 6.461343 5.622915 8.310417 15.045033 6.277033 43 H 6.113334 5.232334 7.451140 14.734224 6.123193 44 H 3.296974 3.924174 3.825355 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029411 3.830986 46 H 5.624529 7.047694 2.957848 9.607867 6.689420 47 H 6.661498 7.842824 3.453826 10.519046 7.715660 48 H 5.895608 6.772262 4.157422 11.301404 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910350 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790985 3.907863 4.701208 18 C 6.752526 4.300294 4.268138 3.664742 4.344841 19 C 10.824858 8.918110 8.954649 8.915427 9.236510 20 C 7.604729 5.292655 5.291704 4.925258 5.461590 21 C 8.635641 6.386921 6.566386 6.147953 6.742717 22 C 9.596795 7.465776 7.634573 7.344875 7.855236 23 C 9.653680 7.627993 7.656015 7.542655 7.914031 24 C 8.744908 6.740534 6.597702 6.588671 6.859729 25 C 7.683106 5.526185 5.331795 5.225053 5.556330 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883236 3.605629 2.533142 3.606132 3.647278 28 C 4.445685 4.741535 3.805401 4.755037 4.661643 29 C 4.505434 5.089123 4.347359 5.119209 5.140532 30 C 3.956285 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044800 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970108 5.605943 5.843114 4.944191 5.711595 37 H 8.835376 6.575814 6.874485 6.320231 7.015886 38 H 10.448270 8.352274 8.609773 8.280079 8.829041 39 H 9.027946 7.177379 6.926028 7.062038 7.208184 40 H 7.096720 4.991542 4.581048 4.591885 4.798156 41 H 4.367043 3.856999 2.731054 3.843269 3.763803 42 H 5.321655 6.136786 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170815 2.845064 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806148 24 C 5.537403 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343487 6.781645 27 C 4.873577 7.236566 6.587200 10.638897 7.431944 28 C 6.124172 8.520644 7.937114 11.989095 8.813137 29 C 6.565298 8.951098 8.559979 13.004778 9.582454 30 C 5.851571 8.152259 7.944985 12.773381 9.095205 31 C 4.507566 6.787436 6.584072 11.507729 7.753432 32 H 7.057045 8.507906 7.740648 10.170739 8.059785 33 H 5.518748 7.246701 7.083314 11.545643 8.085256 34 H 2.499448 4.261479 3.254188 7.163654 3.862319 35 H 2.115330 4.248110 4.326679 9.801132 5.695620 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580502 2.163292 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409480 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912354 7.000303 42 H 7.629593 10.017275 9.638269 14.034359 10.657042 43 H 6.491892 8.693152 8.630864 13.643547 9.852467 44 H 3.087393 4.704214 4.657571 9.628751 5.810781 45 H 2.635486 3.934287 3.485103 7.940276 4.364390 46 H 2.767035 4.827865 4.182985 8.539179 5.062358 47 H 2.709160 4.544882 4.408954 9.405561 5.572301 48 H 3.437284 5.731459 5.399260 10.211815 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076065 9.126251 9.080035 7.953350 6.729250 27 C 8.786544 9.710289 9.469291 8.228961 7.124394 28 C 10.167529 11.096465 10.839082 9.581546 8.497249 29 C 10.895243 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391080 9.145835 31 C 8.975846 10.115790 10.201884 9.148841 7.875293 32 H 9.038098 9.613049 9.299426 8.348139 7.687468 33 H 9.095380 10.151501 10.316424 9.440592 8.298575 34 H 5.222339 6.105611 5.921185 4.764072 3.572305 35 H 6.809047 8.077985 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142796 1.084555 41 H 8.376252 9.187214 8.812777 7.516662 6.511048 42 H 11.975129 12.993441 12.840455 11.623783 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800201 7.975524 8.298643 7.513061 6.253808 45 H 5.387976 6.442661 6.650919 5.853924 4.671859 46 H 6.405686 7.389110 7.279689 6.133615 4.911918 47 H 6.747354 7.898612 8.070649 7.123012 5.823594 48 H 7.807942 8.906282 8.912277 7.802882 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386708 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385020 32 H 5.137271 5.033451 5.599908 6.218225 6.294827 33 H 3.331189 4.159326 4.558572 4.299044 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385501 9.232232 10.594553 11.206644 10.528680 38 H 10.114414 10.744326 12.131002 12.924276 12.415009 39 H 8.172407 8.265987 9.571937 10.681426 10.616889 40 H 5.888070 6.165051 7.521651 8.513250 8.321520 41 H 2.148822 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162338 5.134611 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367960 3.681515 4.792439 5.532290 5.331660 47 H 4.013161 4.697800 5.624835 5.984402 5.466740 48 H 2.673780 3.133152 3.901838 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780013 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429247 5.317581 5.221536 0.000000 35 H 2.806973 7.024716 4.436371 3.509413 0.000000 36 H 7.768308 9.359239 8.087268 5.301962 5.188678 37 H 9.148133 9.514222 9.191475 5.773452 6.829424 38 H 11.056752 10.465510 10.980444 7.143301 8.951946 39 H 9.446260 8.324570 9.793603 5.017467 8.071791 40 H 7.105982 7.098505 7.729701 2.723035 5.608295 41 H 3.368773 4.893387 4.849416 3.167186 4.476708 42 H 3.388084 6.892949 5.063736 6.928185 6.006460 43 H 2.136554 7.015327 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338788 7.413632 6.377344 2.599426 3.061066 47 H 4.487574 8.574617 6.704550 3.878336 2.513375 48 H 3.170201 7.589856 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448321 5.499927 42 H 11.038927 12.289242 14.000288 11.671774 9.542824 43 H 9.615555 11.148971 13.137813 11.564773 9.231446 44 H 5.563128 6.821616 8.796150 8.043345 5.808974 45 H 4.830385 5.587912 7.306129 6.369209 4.284220 46 H 5.851981 6.835933 8.407984 6.369383 4.053438 47 H 5.453081 6.920829 8.816594 7.552859 5.192769 48 H 6.739347 8.086655 9.892515 8.071559 5.697265 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207604 4.699951 0.000000 45 H 4.469729 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493977 6.183937 4.677958 4.361586 47 H 4.837101 6.901371 6.074940 4.793385 4.918254 48 H 3.442178 5.181587 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850177763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 629. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2521 1963. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 629. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3126 1498. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000592 -0.000000393 0.000001522 2 9 -0.000001353 0.000000072 0.000001275 3 9 -0.000002736 0.000000751 -0.000000904 4 8 -0.000000467 0.000000161 -0.000000437 5 7 -0.000000483 0.000000157 -0.000000113 6 7 -0.000000262 0.000000168 -0.000000740 7 7 -0.000001051 0.000000253 -0.000000423 8 7 0.000000617 -0.000000180 0.000000268 9 7 0.000003551 -0.000000461 -0.000002080 10 6 -0.000000543 0.000000290 -0.000000882 11 6 -0.000000924 0.000000200 0.000000060 12 6 -0.000000243 0.000000031 0.000000397 13 6 -0.000000686 0.000000090 0.000000255 14 6 -0.000000450 0.000000023 0.000000723 15 6 -0.000000860 0.000000079 0.000000605 16 6 0.000000287 -0.000000201 0.000000802 17 6 0.000001374 -0.000000468 0.000001122 18 6 0.000001307 -0.000000363 0.000000358 19 6 0.000003300 -0.000000554 -0.000001494 20 6 0.000001732 -0.000000376 -0.000000117 21 6 0.000002395 -0.000000525 -0.000000032 22 6 0.000002796 -0.000000547 -0.000000423 23 6 0.000002670 -0.000000423 -0.000001134 24 6 0.000002075 -0.000000257 -0.000001356 25 6 0.000001480 -0.000000175 -0.000000786 26 6 -0.000001428 0.000000327 0.000000232 27 6 -0.000001715 0.000000443 -0.000000382 28 6 -0.000002399 0.000000636 -0.000000392 29 6 -0.000002742 0.000000582 0.000000228 30 6 -0.000002363 0.000000412 0.000000757 31 6 -0.000001745 0.000000285 0.000000746 32 1 -0.000000557 0.000000349 -0.000001387 33 1 -0.000001078 0.000000146 0.000000617 34 1 -0.000000013 0.000000082 -0.000000413 35 1 -0.000000664 -0.000000041 0.000001231 36 1 0.000001810 -0.000000623 0.000001337 37 1 0.000002602 -0.000000674 0.000000521 38 1 0.000003419 -0.000000719 -0.000000347 39 1 0.000001892 -0.000000157 -0.000001757 40 1 0.000001057 -0.000000104 -0.000000864 41 1 -0.000001490 0.000000448 -0.000000781 42 1 -0.000003250 0.000000705 0.000000173 43 1 -0.000002603 0.000000392 0.000001200 44 1 -0.000000330 -0.000000072 0.000000857 45 1 0.000000253 -0.000000108 0.000000195 46 1 -0.000000687 0.000000126 0.000000127 47 1 -0.000000716 0.000000005 0.000000991 48 1 -0.000001370 0.000000207 0.000000642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003551 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000022 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 Trust test= 0.00D+00 RLast= 7.95D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.93813789D-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= 1.66728371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000270 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 -0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 -0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 -0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 -0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 -0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A43 2.10245 -0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 -0.00000 0.00000 -0.00000 -0.00000 2.20323 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A51 2.11139 0.00000 0.00000 0.00000 0.00000 2.11139 A52 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A54 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A55 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A56 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A57 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A59 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08829 A60 2.09317 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A61 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A62 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A63 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A64 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A67 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 -0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 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0.00000 -3.12288 D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.931397D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732517 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389830 9.349993 -0.061224 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092981 11.284484 4.951489 6 7 0 2.380359 11.051876 5.318094 7 7 0 2.220249 12.969414 4.100024 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539811 3.964048 12.103399 10 6 0 3.003849 12.093692 4.783391 11 6 0 1.024064 12.419381 4.223704 12 6 0 0.045828 10.324108 5.215891 13 6 0 0.056652 9.131727 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270195 7.079251 3.493595 16 6 0 -1.411893 7.883538 5.839437 17 6 0 -2.157584 7.392681 8.099641 18 6 0 -0.862688 7.023908 7.818929 19 6 0 2.790180 4.486665 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219874 10.101288 22 6 0 0.645796 5.601359 10.966849 23 6 0 1.875802 5.122805 10.486940 24 6 0 2.198797 5.276641 9.130308 25 6 0 1.304631 5.896007 8.273029 26 6 0 0.169395 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988598 28 6 0 1.342941 9.736415 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509899 2.234351 32 1 0 4.070346 12.227337 4.902234 33 1 0 0.090704 12.798654 3.829353 34 1 0 1.032282 7.882797 5.316704 35 1 0 -2.099170 8.953714 4.149173 36 1 0 -2.714831 7.264419 9.016371 37 1 0 -1.179099 6.595647 10.492202 38 1 0 0.396908 5.487938 12.016531 39 1 0 3.148571 4.907454 8.758163 40 1 0 1.552447 6.009479 7.223281 41 1 0 1.997060 8.581106 2.381976 42 1 0 0.521072 10.960454 -0.869283 43 1 0 -1.421842 11.678351 0.572184 44 1 0 -0.907443 10.855146 5.170799 45 1 0 0.181779 9.945581 6.231837 46 1 0 -0.407542 6.442086 3.701686 47 1 0 -2.179267 6.492771 3.644795 48 1 0 -1.228695 7.381411 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791635 0.000000 5 N 5.390531 3.511875 5.527329 3.005354 0.000000 6 N 6.195252 4.786572 5.642123 3.102067 1.358620 7 N 7.521481 4.639834 5.517694 4.776113 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553548 9 N 9.351854 12.655768 13.353236 9.107035 10.522622 10 C 7.371356 5.257158 5.601357 4.200871 2.081944 11 C 6.333112 3.419199 5.444911 4.108492 1.349967 12 C 3.972753 2.954429 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883449 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584693 2.916127 5.039250 16 C 1.743193 4.193254 7.170871 2.972288 4.316165 17 C 1.712778 6.225655 9.545144 5.027331 5.968514 18 C 2.547732 6.283743 8.836649 4.141416 5.495395 19 C 8.185857 11.530427 12.433125 8.066907 9.504886 20 C 3.980545 7.573195 9.575704 4.831141 6.284406 21 C 4.689027 8.672846 10.953683 6.185117 7.344653 22 C 6.064040 9.901533 11.777619 7.072149 8.287487 23 C 6.766773 10.173406 11.375285 6.857110 8.319875 24 C 6.303004 9.258990 10.055494 5.665710 7.401320 25 C 4.991266 7.934451 9.086663 4.519700 6.333492 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772227 3.622122 2.354021 4.941210 4.900572 30 C 6.839015 2.350311 3.611551 4.792170 4.388054 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287189 6.308312 5.978223 4.876677 3.123476 33 H 6.261987 2.781404 5.684701 4.652531 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316081 6.167301 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089028 6.869034 37 H 4.402770 8.686781 11.475995 6.703902 7.605724 38 H 6.756448 10.767656 12.835863 8.107757 9.165112 39 H 7.133431 9.701815 9.904212 5.828866 7.706019 40 H 4.942601 7.310854 8.057559 3.620668 5.761755 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803281 4.510668 2.595920 5.984756 5.857770 43 H 7.264572 2.562312 4.511242 5.760903 5.065351 44 H 3.722411 2.353768 6.364869 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261738 4.762672 5.517310 2.577103 5.221341 47 H 3.561549 4.510442 6.540256 3.914635 5.947737 48 H 4.657980 3.647269 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856032 6.720893 0.000000 9 N 9.880384 12.119896 7.633396 0.000000 10 C 1.326660 1.359378 6.163302 10.952665 0.000000 11 C 2.215242 1.322381 5.802420 11.828408 2.082996 12 C 2.447473 3.601515 3.330018 10.004801 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342600 6.713839 16 C 4.969037 6.487230 1.306935 8.894886 6.191882 17 C 6.459074 8.140167 2.311142 7.761824 7.728997 18 C 5.744219 7.660535 1.378913 6.863048 7.061679 19 C 8.941316 11.189120 6.481599 1.169066 10.067378 20 C 6.237571 8.344116 2.458080 5.399326 7.546449 21 C 7.286039 9.360428 3.740119 4.834659 8.561280 22 C 8.038985 10.194137 4.881402 3.513952 9.270704 23 C 7.881969 10.123271 5.089519 2.593180 9.077237 24 C 6.922375 9.191462 4.239566 3.515749 8.125021 25 C 6.039190 8.263499 2.856004 4.837378 7.312743 26 C 3.643247 4.128039 4.446671 11.409489 4.248031 27 C 3.952118 4.385779 5.226629 11.642112 4.357476 28 C 4.918927 4.777872 6.574988 12.974510 5.004459 29 C 5.552610 4.951065 7.235638 14.029523 5.518919 30 C 5.332186 4.711063 6.699509 13.846436 5.424422 31 C 4.435201 4.291558 5.366327 12.599317 4.814528 32 H 2.100168 2.148739 6.885947 10.973613 1.081388 33 H 3.241929 2.153459 6.144769 12.585962 3.145405 34 H 3.443889 5.363325 2.010191 8.228215 4.680078 35 H 5.082798 5.897936 3.324712 10.952835 6.025155 36 H 7.347315 9.004024 3.354551 7.716394 8.599029 37 H 7.700591 9.645745 4.088898 5.638207 8.961923 38 H 8.930875 11.043918 5.844187 3.493942 10.136589 39 H 7.083653 9.357096 4.875632 3.497669 8.213511 40 H 5.453525 7.657766 2.495828 5.652341 6.713961 41 H 3.856476 4.717918 4.988227 10.872138 4.372491 42 H 6.461342 5.622912 8.310417 15.045032 6.277033 43 H 6.113335 5.232335 7.451141 14.734226 6.123195 44 H 3.296974 3.924174 3.825357 10.739006 4.120956 45 H 2.625370 4.224163 2.732719 9.029416 3.830986 46 H 5.624530 7.047693 2.957848 9.607864 6.689419 47 H 6.661498 7.842824 3.453825 10.519043 7.715660 48 H 5.895608 6.772261 4.157422 11.301402 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100246 4.665223 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824862 8.918114 8.954650 8.915427 9.236508 20 C 7.604731 5.292657 5.291704 4.925257 5.461590 21 C 8.635642 6.386921 6.566385 6.147953 6.742717 22 C 9.596797 7.465778 7.634573 7.344875 7.855235 23 C 9.653684 7.627996 7.656016 7.542655 7.914029 24 C 8.744913 6.740538 6.597703 6.588671 6.859726 25 C 7.683109 5.526188 5.331795 5.225052 5.556328 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883232 3.605629 2.533141 3.606132 3.647279 28 C 4.445681 4.741535 3.805401 4.755037 4.661644 29 C 4.505431 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385210 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688179 4.728253 5.888662 34 H 4.666402 2.635005 1.925440 2.499082 3.044801 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605942 5.843113 4.944191 5.711595 37 H 8.835376 6.575813 6.874484 6.320231 7.015887 38 H 10.448272 8.352275 8.609773 8.280079 8.829040 39 H 9.027951 7.177384 6.926029 7.062038 7.208181 40 H 7.096724 4.991546 4.581050 4.591884 4.798154 41 H 4.367039 3.856997 2.731054 3.843269 3.763804 42 H 5.321653 6.136785 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778791 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269872 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873577 7.236566 6.587199 10.638896 7.431943 28 C 6.124172 8.520644 7.937114 11.989094 8.813136 29 C 6.565299 8.951099 8.559979 13.004777 9.582454 30 C 5.851572 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507730 7.753432 32 H 7.057045 8.507903 7.740647 10.170742 8.059784 33 H 5.518750 7.246703 7.083316 11.545648 8.085259 34 H 2.499448 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672602 3.409497 39 H 6.178501 5.896209 4.631602 2.673853 3.409480 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912352 7.000301 42 H 7.629593 10.017276 9.638269 14.034359 10.657041 43 H 6.491892 8.693153 8.630864 13.643548 9.852467 44 H 3.087394 4.704215 4.657573 9.628755 5.810784 45 H 2.635486 3.934286 3.485103 7.940281 4.364392 46 H 2.767035 4.827866 4.182985 8.539177 5.062357 47 H 2.709160 4.544883 4.408954 9.405558 5.572300 48 H 3.437284 5.731460 5.399260 10.211813 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953350 6.729250 27 C 8.786543 9.710288 9.469290 8.228960 7.124393 28 C 10.167528 11.096464 10.839081 9.581544 8.497248 29 C 10.895242 11.921837 11.793653 10.595612 9.433060 30 C 10.339414 11.460216 11.492284 10.391080 9.145836 31 C 8.975846 10.115791 10.201885 9.148841 7.875294 32 H 9.038095 9.613047 9.299427 8.348142 7.687469 33 H 9.095382 10.151504 10.316429 9.440596 8.298579 34 H 5.222337 6.105610 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187212 8.812775 7.516660 6.511047 42 H 11.975128 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284166 10.008605 44 H 6.800203 7.975527 8.298647 7.513066 6.253812 45 H 5.387977 6.442663 6.650924 5.853929 4.671864 46 H 6.405686 7.389109 7.279687 6.133613 4.911915 47 H 6.747354 7.898611 8.070646 7.123009 5.823591 48 H 7.807942 8.906281 8.912275 7.802880 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386708 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393701 1.385020 32 H 5.137272 5.033450 5.599908 6.218226 6.294828 33 H 3.331188 4.159322 4.558568 4.299040 3.487299 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385500 9.232230 10.594552 11.206643 10.528680 38 H 10.114413 10.744325 12.131001 12.924275 12.415009 39 H 8.172408 8.265987 9.571936 10.681425 10.616889 40 H 5.888070 6.165051 7.521650 8.513250 8.321520 41 H 2.148822 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134610 5.198932 4.239023 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367960 3.681516 4.792439 5.532290 5.331659 47 H 4.013161 4.697801 5.624837 5.984403 5.466739 48 H 2.673780 3.133153 3.901840 4.280966 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780015 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317579 5.221535 0.000000 35 H 2.806974 7.024716 4.436372 3.509413 0.000000 36 H 7.768308 9.359236 8.087270 5.301960 5.188678 37 H 9.148132 9.514217 9.191476 5.773451 6.829424 38 H 11.056752 10.465508 10.980446 7.143300 8.951946 39 H 9.446261 8.324575 9.793608 5.017468 8.071790 40 H 7.105983 7.098509 7.729704 2.723036 5.608294 41 H 3.368773 4.893385 4.849412 3.167185 4.476708 42 H 3.388084 6.892950 5.063732 6.928185 6.006461 43 H 2.136554 7.015330 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244074 46 H 4.338788 7.413632 6.377343 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170200 7.589856 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933409 10.244649 7.448320 5.499926 42 H 11.038927 12.289242 14.000288 11.671773 9.542824 43 H 9.615556 11.148971 13.137814 11.564773 9.231446 44 H 5.563129 6.821617 8.796153 8.043350 5.808978 45 H 4.830384 5.587911 7.306130 6.369215 4.284225 46 H 5.851982 6.835933 8.407983 6.369380 4.053435 47 H 5.453082 6.920830 8.816593 7.552855 5.192766 48 H 6.739348 8.086655 9.892514 8.071556 5.697263 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207603 4.699951 0.000000 45 H 4.469728 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837103 6.901372 6.074939 4.793386 4.918254 48 H 3.442180 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850395806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 909 681. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3565 3367. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000649 -0.000000378 0.000001547 2 9 -0.000001432 0.000000151 0.000001332 3 9 -0.000002761 0.000000790 -0.000000898 4 8 -0.000000493 0.000000198 -0.000000415 5 7 -0.000000424 0.000000007 0.000000044 6 7 -0.000000150 0.000000214 -0.000000698 7 7 -0.000000906 0.000000308 -0.000000404 8 7 0.000000509 -0.000000158 0.000000271 9 7 0.000003539 -0.000000463 -0.000002074 10 6 -0.000000751 0.000000238 -0.000000910 11 6 -0.000000855 0.000000290 0.000000058 12 6 -0.000000313 -0.000000094 0.000000282 13 6 -0.000000605 0.000000140 0.000000099 14 6 -0.000000525 -0.000000022 0.000000766 15 6 -0.000000807 0.000000110 0.000000630 16 6 0.000000324 -0.000000205 0.000000757 17 6 0.000001417 -0.000000538 0.000001107 18 6 0.000001200 -0.000000312 0.000000406 19 6 0.000003477 -0.000000669 -0.000001333 20 6 0.000001796 -0.000000382 -0.000000161 21 6 0.000002362 -0.000000500 -0.000000086 22 6 0.000002690 -0.000000509 -0.000000345 23 6 0.000002653 -0.000000359 -0.000001319 24 6 0.000002017 -0.000000190 -0.000001536 25 6 0.000001543 -0.000000248 -0.000000702 26 6 -0.000001219 0.000000189 0.000000116 27 6 -0.000001819 0.000000501 -0.000000335 28 6 -0.000002350 0.000000478 -0.000000202 29 6 -0.000002641 0.000000573 0.000000080 30 6 -0.000002472 0.000000483 0.000000735 31 6 -0.000001652 0.000000179 0.000000878 32 1 -0.000000577 0.000000345 -0.000001420 33 1 -0.000001205 0.000000182 0.000000542 34 1 -0.000000022 0.000000065 -0.000000416 35 1 -0.000000676 -0.000000046 0.000001221 36 1 0.000001840 -0.000000617 0.000001293 37 1 0.000002579 -0.000000674 0.000000550 38 1 0.000003417 -0.000000738 -0.000000280 39 1 0.000001906 -0.000000162 -0.000001720 40 1 0.000001045 -0.000000106 -0.000000824 41 1 -0.000001539 0.000000518 -0.000000838 42 1 -0.000003258 0.000000726 0.000000146 43 1 -0.000002651 0.000000439 0.000001176 44 1 -0.000000327 -0.000000039 0.000000855 45 1 0.000000281 -0.000000072 0.000000263 46 1 -0.000000704 0.000000149 0.000000131 47 1 -0.000000733 0.000000000 0.000000998 48 1 -0.000001376 0.000000207 0.000000631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003539 RMS 0.000001157 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 0.000000046 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 Trust test= 0.00D+00 RLast= 7.05D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.38912688D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000411 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 3.29416 0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.027111D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890279 8.119134 6.732515 2 9 0 -1.803773 10.940495 2.996055 3 9 0 2.389827 9.349993 -0.061226 4 8 0 1.184741 8.320880 4.460771 5 7 0 1.092983 11.284481 4.951490 6 7 0 2.380362 11.051871 5.318093 7 7 0 2.220252 12.969412 4.100027 8 7 0 -0.463668 7.306940 6.529713 9 7 0 3.539813 3.964058 12.103404 10 6 0 3.003852 12.093687 4.783391 11 6 0 1.024067 12.419379 4.223707 12 6 0 0.045831 10.324105 5.215891 13 6 0 0.056653 9.131725 4.223249 14 6 0 -1.257236 8.303654 4.407636 15 6 0 -1.270197 7.079252 3.493593 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157586 7.392677 8.099639 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790182 4.486673 11.374266 20 6 0 0.071711 6.376193 8.740875 21 6 0 -0.238647 6.219871 10.101286 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875803 5.122809 10.486942 24 6 0 2.198799 5.276648 9.130310 25 6 0 1.304632 5.896011 8.273030 26 6 0 0.169395 9.633572 2.793553 27 6 0 1.243578 9.251477 1.988597 28 6 0 1.342939 9.736415 0.693250 29 6 0 0.407536 10.602378 0.147272 30 6 0 -0.664470 10.996176 0.941097 31 6 0 -0.760945 10.509902 2.234352 32 1 0 4.070349 12.227331 4.902232 33 1 0 0.090706 12.798653 3.829358 34 1 0 1.032281 7.882793 5.316701 35 1 0 -2.099170 8.953715 4.149172 36 1 0 -2.714834 7.264414 9.016369 37 1 0 -1.179103 6.595640 10.492199 38 1 0 0.396905 5.487936 12.016530 39 1 0 3.148576 4.907464 8.758166 40 1 0 1.552450 6.009485 7.223283 41 1 0 1.997057 8.581104 2.381972 42 1 0 0.521070 10.960457 -0.869283 43 1 0 -1.421842 11.678356 0.572187 44 1 0 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6.225655 9.545144 5.027332 5.968516 18 C 2.547732 6.283742 8.836650 4.141416 5.495394 19 C 8.185857 11.530424 12.433128 8.066908 9.504879 20 C 3.980545 7.573193 9.575706 4.831142 6.284403 21 C 4.689026 8.672844 10.953685 6.185118 7.344652 22 C 6.064040 9.901531 11.777621 7.072150 8.287484 23 C 6.766773 10.173403 11.375287 6.857109 8.319869 24 C 6.303004 9.258987 10.055495 5.665709 7.401312 25 C 4.991267 7.934449 9.086665 4.519699 6.333485 26 C 5.212538 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596460 28 C 7.550394 4.080994 1.347045 4.027776 4.537797 29 C 7.772227 3.622122 2.354021 4.941210 4.900573 30 C 6.839015 2.350311 3.611551 4.792171 4.388054 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287193 6.308309 5.978223 4.876678 3.123476 33 H 6.261988 2.781402 5.684704 4.652532 2.134586 34 H 4.176944 4.772645 5.737396 0.973540 3.421775 35 H 2.827727 2.316082 6.167300 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089029 6.869035 37 H 4.402769 8.686781 11.475997 6.703904 7.605725 38 H 6.756448 10.767654 12.835865 8.107759 9.165110 39 H 7.133432 9.701812 9.904214 5.828864 7.706009 40 H 4.942602 7.310851 8.057559 3.620666 5.761747 41 H 6.559474 4.515543 2.591270 2.246993 3.837710 42 H 8.803281 4.510668 2.595920 5.984756 5.857771 43 H 7.264572 2.562312 4.511242 5.760903 5.065351 44 H 3.722412 2.353767 6.364869 3.362122 2.057698 45 H 3.608895 3.924612 6.695732 2.604274 2.064520 46 H 4.261737 4.762673 5.517310 2.577103 5.221341 47 H 3.561546 4.510444 6.540255 3.914635 5.947737 48 H 4.657978 3.647271 4.821307 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856031 6.720892 0.000000 9 N 9.880378 12.119888 7.633397 0.000000 10 C 1.326660 1.359378 6.163302 10.952658 0.000000 11 C 2.215242 1.322381 5.802418 11.828401 2.082995 12 C 2.447473 3.601515 3.330015 10.004796 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695356 6.873499 3.149659 10.342605 6.713839 16 C 4.969038 6.487230 1.306935 8.894887 6.191882 17 C 6.459077 8.140168 2.311142 7.761824 7.729000 18 C 5.744220 7.660535 1.378913 6.863048 7.061679 19 C 8.941309 11.189113 6.481600 1.169066 10.067371 20 C 6.237569 8.344114 2.458080 5.399326 7.546447 21 C 7.286039 9.360427 3.740119 4.834659 8.561281 22 C 8.038983 10.194134 4.881402 3.513952 9.270702 23 C 7.881963 10.123265 5.089519 2.593181 9.077231 24 C 6.922367 9.191454 4.239566 3.515750 8.125013 25 C 6.039184 8.263493 2.856004 4.837379 7.312737 26 C 3.643246 4.128040 4.446670 11.409488 4.248031 27 C 3.952119 4.385781 5.226629 11.642114 4.357477 28 C 4.918927 4.777874 6.574989 12.974512 5.004460 29 C 5.552610 4.951067 7.235638 14.029524 5.518919 30 C 5.332185 4.711063 6.699509 13.846435 5.424420 31 C 4.435200 4.291558 5.366327 12.599316 4.814527 32 H 2.100168 2.148738 6.885947 10.973606 1.081388 33 H 3.241929 2.153459 6.144767 12.585954 3.145405 34 H 3.443890 5.363326 2.010191 8.228216 4.680079 35 H 5.082799 5.897935 3.324712 10.952836 6.025155 36 H 7.347319 9.004026 3.354551 7.716395 8.599032 37 H 7.700595 9.645747 4.088898 5.638207 8.961926 38 H 8.930875 11.043917 5.844187 3.493941 10.136589 39 H 7.083642 9.357085 4.875632 3.497670 8.213500 40 H 5.453516 7.657758 2.495828 5.652342 6.713952 41 H 3.856477 4.717920 4.988228 10.872141 4.372492 42 H 6.461342 5.622914 8.310417 15.045033 6.277033 43 H 6.113334 5.232334 7.451140 14.734224 6.123194 44 H 3.296974 3.924174 3.825354 10.739000 4.120956 45 H 2.625371 4.224163 2.732717 9.029409 3.830986 46 H 5.624529 7.047694 2.957849 9.607870 6.689419 47 H 6.661498 7.842824 3.453826 10.519049 7.715660 48 H 5.895608 6.772262 4.157423 11.301406 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910350 2.515285 1.500156 2.483934 17 C 7.100247 4.665224 4.790985 3.907863 4.701208 18 C 6.752525 4.300293 4.268137 3.664742 4.344841 19 C 10.824855 8.918109 8.954649 8.915429 9.236512 20 C 7.604728 5.292654 5.291704 4.925258 5.461591 21 C 8.635640 6.386920 6.566385 6.147953 6.742718 22 C 9.596794 7.465775 7.634573 7.344875 7.855237 23 C 9.653678 7.627991 7.656014 7.542656 7.914032 24 C 8.744905 6.740532 6.597701 6.588671 6.859730 25 C 7.683103 5.526183 5.331794 5.225053 5.556332 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883235 3.605629 2.533141 3.606132 3.647278 28 C 4.445684 4.741535 3.805401 4.755037 4.661643 29 C 4.505433 5.089122 4.347359 5.119209 5.140532 30 C 3.956285 4.385210 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554123 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666403 2.635005 1.925440 2.499081 3.044800 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970110 5.605944 5.843114 4.944191 5.711594 37 H 8.835377 6.575814 6.874485 6.320231 7.015886 38 H 10.448269 8.352274 8.609774 8.280079 8.829042 39 H 9.027941 7.177377 6.926026 7.062038 7.208186 40 H 7.096716 4.991539 4.581047 4.591885 4.798158 41 H 4.367042 3.856998 2.731054 3.843269 3.763803 42 H 5.321655 6.136786 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170815 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735016 6.606697 5.693984 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010713 2.499012 3.714601 1.404093 22 C 5.977690 4.391884 3.769425 2.450901 2.425881 23 C 6.326917 5.207661 4.269872 1.424115 2.806148 24 C 5.537402 4.951560 3.761030 2.451354 2.425935 25 C 4.153571 3.775848 2.485083 3.716283 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873577 7.236566 6.587199 10.638897 7.431944 28 C 6.124172 8.520644 7.937114 11.989096 8.813137 29 C 6.565299 8.951099 8.559979 13.004778 9.582454 30 C 5.851571 8.152259 7.944985 12.773382 9.095204 31 C 4.507566 6.787436 6.584072 11.507729 7.753431 32 H 7.057045 8.507906 7.740647 10.170735 8.059783 33 H 5.518749 7.246703 7.083314 11.545641 8.085255 34 H 2.499448 4.261479 3.254188 7.163655 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218591 6.601570 2.937630 37 H 4.833330 2.705002 2.725786 4.580504 2.163292 38 H 6.867835 5.049307 4.643883 2.672603 3.409497 39 H 6.178501 5.896210 4.631603 2.673854 3.409481 40 H 3.770204 4.055316 2.686399 4.591471 2.151778 41 H 4.905262 7.166947 6.337468 9.912354 7.000302 42 H 7.629593 10.017276 9.638269 14.034360 10.657042 43 H 6.491892 8.693152 8.630864 13.643547 9.852466 44 H 3.087393 4.704215 4.657571 9.628750 5.810781 45 H 2.635486 3.934288 3.485102 7.940274 4.364388 46 H 2.767035 4.827865 4.182986 8.539182 5.062359 47 H 2.709160 4.544881 4.408955 9.405564 5.572302 48 H 3.437284 5.731459 5.399260 10.211817 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426961 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080035 7.953349 6.729249 27 C 8.786544 9.710289 9.469291 8.228960 7.124393 28 C 10.167529 11.096465 10.839082 9.581545 8.497249 29 C 10.895243 11.921837 11.793653 10.595612 9.433060 30 C 10.339414 11.460216 11.492283 10.391079 9.145835 31 C 8.975846 10.115790 10.201884 9.148839 7.875292 32 H 9.038097 9.613047 9.299422 8.348134 7.687463 33 H 9.095380 10.151500 10.316422 9.440588 8.298573 34 H 5.222339 6.105611 5.921184 4.764071 3.572304 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898209 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142795 1.084555 41 H 8.376253 9.187214 8.812777 7.516661 6.511048 42 H 11.975129 12.993441 12.840454 11.623783 10.480671 43 H 11.045304 12.216956 12.334991 11.284165 10.008604 44 H 6.800201 7.975523 8.298642 7.513059 6.253807 45 H 5.387975 6.442660 6.650918 5.853921 4.671857 46 H 6.405687 7.389112 7.279691 6.133618 4.911920 47 H 6.747354 7.898613 8.070650 7.123014 5.823596 48 H 7.807943 8.906283 8.912278 7.802884 6.527035 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386708 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390839 0.000000 31 C 1.395060 2.379525 2.720222 2.393701 1.385020 32 H 5.137271 5.033450 5.599907 6.218225 6.294827 33 H 3.331189 4.159324 4.558571 4.299042 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940054 5.001687 4.064697 36 H 7.256385 8.307046 9.583872 9.977578 9.129077 37 H 8.385501 9.232232 10.594553 11.206644 10.528680 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172406 8.265986 9.571936 10.681425 10.616887 40 H 5.888068 6.165050 7.521650 8.513249 8.321519 41 H 2.148822 1.082532 2.148114 3.406759 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239023 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367959 3.681515 4.792439 5.532290 5.331659 47 H 4.013161 4.697800 5.624836 5.984403 5.466740 48 H 2.673780 3.133152 3.901839 4.280966 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780013 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429247 5.317580 5.221536 0.000000 35 H 2.806973 7.024716 4.436371 3.509413 0.000000 36 H 7.768308 9.359240 8.087270 5.301962 5.188678 37 H 9.148132 9.514222 9.191476 5.773453 6.829423 38 H 11.056752 10.465509 10.980443 7.143301 8.951946 39 H 9.446259 8.324563 9.793599 5.017466 8.071791 40 H 7.105981 7.098500 7.729697 2.723033 5.608295 41 H 3.368772 4.893386 4.849415 3.167186 4.476708 42 H 3.388084 6.892949 5.063734 6.928185 6.006460 43 H 2.136554 7.015328 3.761918 6.552818 4.547226 44 H 2.960301 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338788 7.413631 6.377344 2.599427 3.061066 47 H 4.487574 8.574617 6.704550 3.878336 2.513375 48 H 3.170201 7.589856 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958389 4.304135 0.000000 40 H 4.795802 4.300090 4.958077 2.473446 0.000000 41 H 8.243228 8.933411 10.244652 7.448320 5.499926 42 H 11.038927 12.289243 14.000289 11.671773 9.542824 43 H 9.615556 11.148971 13.137813 11.564772 9.231445 44 H 5.563129 6.821617 8.796150 8.043342 5.808972 45 H 4.830386 5.587912 7.306128 6.369205 4.284216 46 H 5.851981 6.835933 8.407985 6.369386 4.053441 47 H 5.453080 6.920829 8.816595 7.552861 5.192772 48 H 6.739347 8.086655 9.892516 8.071561 5.697267 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523514 0.000000 44 H 4.624384 6.207604 4.699950 0.000000 45 H 4.469728 7.181296 6.132354 1.771868 0.000000 46 H 3.478384 6.493977 6.183937 4.677958 4.361586 47 H 4.837102 6.901372 6.074940 4.793386 4.918253 48 H 3.442179 5.181587 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420620 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850343456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000002 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1726 1606. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2637 48. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000607 -0.000000401 0.000001534 2 9 -0.000001334 0.000000061 0.000001244 3 9 -0.000002728 0.000000746 -0.000000915 4 8 -0.000000465 0.000000151 -0.000000417 5 7 -0.000000463 0.000000095 -0.000000079 6 7 -0.000000313 0.000000237 -0.000000783 7 7 -0.000001059 0.000000269 -0.000000430 8 7 0.000000673 -0.000000163 0.000000190 9 7 0.000003637 -0.000000524 -0.000002000 10 6 -0.000000500 0.000000247 -0.000000856 11 6 -0.000000935 0.000000224 0.000000036 12 6 -0.000000277 0.000000056 0.000000405 13 6 -0.000000703 0.000000082 0.000000260 14 6 -0.000000455 0.000000032 0.000000732 15 6 -0.000000875 0.000000069 0.000000606 16 6 0.000000244 -0.000000192 0.000000777 17 6 0.000001334 -0.000000435 0.000001078 18 6 0.000001240 -0.000000370 0.000000428 19 6 0.000002706 -0.000000137 -0.000002066 20 6 0.000001772 -0.000000392 -0.000000135 21 6 0.000002457 -0.000000593 0.000000148 22 6 0.000003143 -0.000000690 -0.000000535 23 6 0.000002857 -0.000000553 -0.000000950 24 6 0.000001993 -0.000000307 -0.000000971 25 6 0.000001638 -0.000000262 -0.000000722 26 6 -0.000001419 0.000000343 0.000000218 27 6 -0.000001738 0.000000460 -0.000000386 28 6 -0.000002397 0.000000635 -0.000000380 29 6 -0.000002748 0.000000579 0.000000224 30 6 -0.000002379 0.000000428 0.000000748 31 6 -0.000001754 0.000000286 0.000000777 32 1 -0.000000560 0.000000356 -0.000001389 33 1 -0.000001060 0.000000137 0.000000633 34 1 -0.000000005 0.000000086 -0.000000420 35 1 -0.000000653 -0.000000054 0.000001235 36 1 0.000001808 -0.000000628 0.000001357 37 1 0.000002589 -0.000000664 0.000000513 38 1 0.000003402 -0.000000688 -0.000000454 39 1 0.000001804 -0.000000115 -0.000001767 40 1 0.000001045 -0.000000092 -0.000000895 41 1 -0.000001475 0.000000438 -0.000000785 42 1 -0.000003256 0.000000709 0.000000182 43 1 -0.000002588 0.000000382 0.000001201 44 1 -0.000000299 -0.000000086 0.000000861 45 1 0.000000254 -0.000000108 0.000000188 46 1 -0.000000688 0.000000127 0.000000128 47 1 -0.000000704 0.000000012 0.000000988 48 1 -0.000001371 0.000000204 0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000621 RMS 0.000000051 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= 1.32D-11 DEPred=-1.03D-12 R=-1.28D+01 Trust test=-1.28D+01 RLast= 9.23D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.72259933D-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= 1.66728372D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000471 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 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-0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.316918D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732518 2 9 0 -1.803776 10.940491 2.996050 3 9 0 2.389831 9.349994 -0.061223 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092980 11.284484 4.951489 6 7 0 2.380358 11.051876 5.318094 7 7 0 2.220249 12.969414 4.100024 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539811 3.964047 12.103398 10 6 0 3.003849 12.093692 4.783392 11 6 0 1.024064 12.419381 4.223703 12 6 0 0.045828 10.324108 5.215890 13 6 0 0.056652 9.131727 4.223250 14 6 0 -1.257235 8.303653 4.407637 15 6 0 -1.270195 7.079251 3.493595 16 6 0 -1.411893 7.883538 5.839437 17 6 0 -2.157584 7.392681 8.099642 18 6 0 -0.862688 7.023908 7.818929 19 6 0 2.790179 4.486665 11.374263 20 6 0 0.071712 6.376194 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645796 5.601360 10.966849 23 6 0 1.875802 5.122804 10.486940 24 6 0 2.198796 5.276640 9.130308 25 6 0 1.304630 5.896006 8.273029 26 6 0 0.169395 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988599 28 6 0 1.342942 9.736415 0.693252 29 6 0 0.407538 10.602376 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070345 12.227337 4.902235 33 1 0 0.090704 12.798654 3.829352 34 1 0 1.032282 7.882798 5.316705 35 1 0 -2.099170 8.953713 4.149173 36 1 0 -2.714831 7.264420 9.016372 37 1 0 -1.179098 6.595648 10.492202 38 1 0 0.396909 5.487939 12.016531 39 1 0 3.148570 4.907452 8.758162 40 1 0 1.552446 6.009478 7.223281 41 1 0 1.997060 8.581107 2.381976 42 1 0 0.521072 10.960454 -0.869283 43 1 0 -1.421843 11.678351 0.572183 44 1 0 -0.907443 10.855147 5.170798 45 1 0 0.181778 9.945581 6.231837 46 1 0 -0.407542 6.442085 3.701686 47 1 0 -2.179266 6.492770 3.644796 48 1 0 -1.228695 7.381411 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390530 3.511876 5.527328 3.005354 0.000000 6 N 6.195251 4.786573 5.642122 3.102067 1.358620 7 N 7.521481 4.639835 5.517693 4.776113 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553548 9 N 9.351854 12.655768 13.353235 9.107034 10.522622 10 C 7.371356 5.257159 5.601356 4.200871 2.081944 11 C 6.333112 3.419200 5.444910 4.108492 1.349968 12 C 3.972752 2.954429 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883449 1.409422 2.497733 14 C 2.847094 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584693 2.916127 5.039250 16 C 1.743193 4.193254 7.170871 2.972287 4.316165 17 C 1.712778 6.225655 9.545144 5.027331 5.968514 18 C 2.547732 6.283743 8.836649 4.141415 5.495395 19 C 8.185856 11.530427 12.433124 8.066907 9.504886 20 C 3.980545 7.573195 9.575704 4.831141 6.284406 21 C 4.689027 8.672846 10.953683 6.185116 7.344653 22 C 6.064040 9.901533 11.777619 7.072149 8.287487 23 C 6.766773 10.173406 11.375285 6.857109 8.319875 24 C 6.303004 9.258990 10.055493 5.665710 7.401321 25 C 4.991266 7.934452 9.086663 4.519700 6.333492 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596458 28 C 7.550395 4.080994 1.347045 4.027776 4.537795 29 C 7.772227 3.622122 2.354021 4.941210 4.900572 30 C 6.839015 2.350311 3.611551 4.792171 4.388054 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287189 6.308314 5.978223 4.876677 3.123476 33 H 6.261987 2.781406 5.684700 4.652531 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421774 35 H 2.827727 2.316081 6.167301 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089027 6.869033 37 H 4.402770 8.686782 11.475995 6.703902 7.605723 38 H 6.756449 10.767656 12.835862 8.107757 9.165112 39 H 7.133431 9.701816 9.904212 5.828866 7.706021 40 H 4.942601 7.310854 8.057559 3.620669 5.761756 41 H 6.559473 4.515543 2.591270 2.246993 3.837708 42 H 8.803281 4.510668 2.595920 5.984756 5.857770 43 H 7.264573 2.562312 4.511242 5.760903 5.065351 44 H 3.722411 2.353769 6.364869 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762672 5.517311 2.577104 5.221341 47 H 3.561550 4.510441 6.540257 3.914635 5.947737 48 H 4.657980 3.647268 4.821309 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856032 6.720893 0.000000 9 N 9.880384 12.119895 7.633395 0.000000 10 C 1.326660 1.359378 6.163302 10.952665 0.000000 11 C 2.215242 1.322381 5.802420 11.828408 2.082996 12 C 2.447473 3.601515 3.330018 10.004802 3.473956 13 C 3.207065 4.407287 2.986696 10.046593 4.215799 14 C 4.649058 5.827250 2.475156 10.053286 5.715104 15 C 5.695356 6.873498 3.149658 10.342599 6.713839 16 C 4.969037 6.487230 1.306935 8.894885 6.191881 17 C 6.459073 8.140166 2.311142 7.761823 7.728997 18 C 5.744219 7.660535 1.378913 6.863047 7.061678 19 C 8.941315 11.189120 6.481599 1.169066 10.067377 20 C 6.237570 8.344116 2.458080 5.399325 7.546449 21 C 7.286038 9.360428 3.740119 4.834659 8.561279 22 C 8.038984 10.194136 4.881402 3.513952 9.270703 23 C 7.881969 10.123271 5.089519 2.593180 9.077236 24 C 6.922375 9.191462 4.239566 3.515748 8.125022 25 C 6.039191 8.263500 2.856004 4.837378 7.312744 26 C 3.643247 4.128039 4.446671 11.409488 4.248031 27 C 3.952118 4.385778 5.226629 11.642112 4.357475 28 C 4.918926 4.777871 6.574988 12.974509 5.004459 29 C 5.552610 4.951065 7.235638 14.029522 5.518919 30 C 5.332186 4.711064 6.699509 13.846436 5.424422 31 C 4.435201 4.291559 5.366327 12.599317 4.814529 32 H 2.100168 2.148738 6.885946 10.973612 1.081388 33 H 3.241929 2.153459 6.144770 12.585962 3.145405 34 H 3.443888 5.363324 2.010191 8.228215 4.680077 35 H 5.082798 5.897936 3.324712 10.952834 6.025155 36 H 7.347315 9.004024 3.354551 7.716394 8.599028 37 H 7.700590 9.645745 4.088898 5.638207 8.961921 38 H 8.930874 11.043918 5.844187 3.493941 10.136587 39 H 7.083654 9.357097 4.875632 3.497668 8.213512 40 H 5.453526 7.657767 2.495828 5.652340 6.713962 41 H 3.856476 4.717917 4.988227 10.872137 4.372490 42 H 6.461342 5.622912 8.310417 15.045031 6.277033 43 H 6.113336 5.232336 7.451141 14.734225 6.123196 44 H 3.296974 3.924174 3.825357 10.739007 4.120956 45 H 2.625370 4.224163 2.732719 9.029416 3.830986 46 H 5.624529 7.047693 2.957848 9.607863 6.689419 47 H 6.661498 7.842824 3.453825 10.519042 7.715660 48 H 5.895608 6.772261 4.157422 11.301401 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709286 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396143 2.910351 2.515285 1.500156 2.483934 17 C 7.100246 4.665223 4.790984 3.907863 4.701209 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824863 8.918114 8.954650 8.915427 9.236507 20 C 7.604731 5.292657 5.291704 4.925257 5.461590 21 C 8.635642 6.386922 6.566385 6.147953 6.742717 22 C 9.596798 7.465778 7.634574 7.344875 7.855235 23 C 9.653685 7.627996 7.656016 7.542655 7.914029 24 C 8.744913 6.740539 6.597703 6.588671 6.859726 25 C 7.683110 5.526189 5.331796 5.225052 5.556328 26 C 3.246000 2.521869 1.519405 2.531645 3.014471 27 C 3.883231 3.605628 2.533141 3.606133 3.647280 28 C 4.445680 4.741534 3.805401 4.755038 4.661644 29 C 4.505431 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385210 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666402 2.635005 1.925440 2.499082 3.044801 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605942 5.843113 4.944191 5.711596 37 H 8.835376 6.575813 6.874484 6.320231 7.015887 38 H 10.448272 8.352275 8.609773 8.280079 8.829040 39 H 9.027952 7.177386 6.926029 7.062037 7.208180 40 H 7.096725 4.991548 4.581050 4.591884 4.798153 41 H 4.367038 3.856997 2.731054 3.843269 3.763804 42 H 5.321652 6.136785 5.430822 6.169835 6.107953 43 H 4.457038 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295715 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778791 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873577 7.236566 6.587199 10.638896 7.431943 28 C 6.124172 8.520644 7.937114 11.989094 8.813136 29 C 6.565299 8.951099 8.559979 13.004777 9.582454 30 C 5.851572 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507729 7.753432 32 H 7.057044 8.507902 7.740646 10.170741 8.059783 33 H 5.518750 7.246703 7.083316 11.545649 8.085259 34 H 2.499448 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580503 2.163292 38 H 6.867834 5.049307 4.643883 2.672602 3.409497 39 H 6.178500 5.896209 4.631602 2.673853 3.409480 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912351 7.000301 42 H 7.629594 10.017276 9.638269 14.034358 10.657041 43 H 6.491892 8.693153 8.630864 13.643548 9.852467 44 H 3.087395 4.704215 4.657574 9.628756 5.810785 45 H 2.635486 3.934286 3.485103 7.940281 4.364392 46 H 2.767035 4.827866 4.182985 8.539176 5.062357 47 H 2.709160 4.544883 4.408954 9.405557 5.572300 48 H 3.437284 5.731460 5.399260 10.211812 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953350 6.729250 27 C 8.786543 9.710288 9.469290 8.228960 7.124393 28 C 10.167528 11.096463 10.839081 9.581544 8.497248 29 C 10.895242 11.921837 11.793652 10.595612 9.433060 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975846 10.115791 10.201885 9.148841 7.875294 32 H 9.038094 9.613046 9.299426 8.348142 7.687469 33 H 9.095383 10.151504 10.316429 9.440597 8.298580 34 H 5.222337 6.105610 5.921184 4.764072 3.572306 35 H 6.809046 8.077984 8.404972 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142795 1.084555 41 H 8.376250 9.187212 8.812775 7.516660 6.511047 42 H 11.975129 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800204 7.975528 8.298648 7.513067 6.253813 45 H 5.387977 6.442664 6.650924 5.853931 4.671865 46 H 6.405686 7.389109 7.279686 6.133612 4.911915 47 H 6.747354 7.898611 8.070646 7.123009 5.823590 48 H 7.807942 8.906281 8.912275 7.802880 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386708 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390839 0.000000 31 C 1.395060 2.379525 2.720222 2.393701 1.385020 32 H 5.137272 5.033450 5.599907 6.218226 6.294829 33 H 3.331187 4.159321 4.558567 4.299039 3.487299 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991331 4.940055 5.001688 4.064698 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385500 9.232230 10.594552 11.206644 10.528680 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172408 8.265987 9.571936 10.681425 10.616889 40 H 5.888070 6.165051 7.521651 8.513250 8.321520 41 H 2.148822 1.082532 2.148115 3.406759 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881513 4.162337 5.134610 5.198931 4.239023 45 H 3.452433 4.428800 5.662859 6.124074 5.460021 46 H 3.367960 3.681516 4.792440 5.532290 5.331659 47 H 4.013162 4.697801 5.624837 5.984404 5.466740 48 H 2.673780 3.133154 3.901840 4.280966 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780015 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317578 5.221535 0.000000 35 H 2.806974 7.024716 4.436372 3.509413 0.000000 36 H 7.768308 9.359235 8.087270 5.301960 5.188678 37 H 9.148132 9.514216 9.191477 5.773450 6.829424 38 H 11.056752 10.465506 10.980447 7.143299 8.951946 39 H 9.446261 8.324575 9.793609 5.017469 8.071790 40 H 7.105983 7.098509 7.729706 2.723037 5.608294 41 H 3.368772 4.893384 4.849411 3.167185 4.476708 42 H 3.388084 6.892950 5.063731 6.928185 6.006462 43 H 2.136554 7.015331 3.761918 6.552819 4.547227 44 H 2.960301 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244074 46 H 4.338787 7.413631 6.377343 2.599429 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170200 7.589856 5.745140 3.689991 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673304 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795801 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933409 10.244648 7.448320 5.499926 42 H 11.038927 12.289242 14.000288 11.671773 9.542824 43 H 9.615556 11.148971 13.137814 11.564774 9.231447 44 H 5.563129 6.821617 8.796153 8.043351 5.808980 45 H 4.830383 5.587911 7.306130 6.369217 4.284227 46 H 5.851982 6.835934 8.407983 6.369379 4.053435 47 H 5.453082 6.920831 8.816594 7.552854 5.192765 48 H 6.739348 8.086656 9.892514 8.071555 5.697263 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624383 6.207603 4.699950 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478385 6.493978 6.183936 4.677959 4.361587 47 H 4.837103 6.901372 6.074939 4.793386 4.918254 48 H 3.442181 5.181588 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850529354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3496 3417. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1470. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1104 591. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000688 -0.000000350 0.000001441 2 9 -0.000001384 0.000000134 0.000001353 3 9 -0.000002703 0.000000762 -0.000000904 4 8 -0.000000430 0.000000185 -0.000000473 5 7 -0.000000512 0.000000267 -0.000000159 6 7 -0.000000364 0.000000029 -0.000000609 7 7 -0.000001043 0.000000358 -0.000000462 8 7 0.000000598 -0.000000229 0.000000364 9 7 0.000003527 -0.000000458 -0.000002066 10 6 -0.000000585 0.000000378 -0.000000965 11 6 -0.000000852 -0.000000015 0.000000263 12 6 -0.000000169 0.000000036 0.000000253 13 6 -0.000000590 0.000000140 0.000000224 14 6 -0.000000543 -0.000000053 0.000000755 15 6 -0.000000818 0.000000112 0.000000646 16 6 0.000000115 -0.000000123 0.000000757 17 6 0.000001325 -0.000000495 0.000001046 18 6 0.000001431 -0.000000375 0.000000376 19 6 0.000003323 -0.000000553 -0.000001533 20 6 0.000001669 -0.000000365 0.000000054 21 6 0.000002526 -0.000000603 0.000000024 22 6 0.000002853 -0.000000527 -0.000000596 23 6 0.000002538 -0.000000360 -0.000001057 24 6 0.000002067 -0.000000283 -0.000001237 25 6 0.000001521 -0.000000209 -0.000000850 26 6 -0.000001567 0.000000291 0.000000307 27 6 -0.000001601 0.000000362 -0.000000367 28 6 -0.000002508 0.000000712 -0.000000522 29 6 -0.000002870 0.000000638 0.000000304 30 6 -0.000002218 0.000000299 0.000000763 31 6 -0.000001727 0.000000369 0.000000511 32 1 -0.000000509 0.000000348 -0.000001414 33 1 -0.000001121 0.000000163 0.000000561 34 1 -0.000000046 0.000000043 -0.000000386 35 1 -0.000000680 -0.000000033 0.000001212 36 1 0.000001795 -0.000000633 0.000001383 37 1 0.000002577 -0.000000665 0.000000500 38 1 0.000003411 -0.000000716 -0.000000372 39 1 0.000001938 -0.000000160 -0.000001790 40 1 0.000001054 -0.000000096 -0.000000890 41 1 -0.000001448 0.000000433 -0.000000770 42 1 -0.000003244 0.000000678 0.000000233 43 1 -0.000002580 0.000000368 0.000001224 44 1 -0.000000330 -0.000000058 0.000000851 45 1 0.000000270 -0.000000104 0.000000275 46 1 -0.000000677 0.000000133 0.000000140 47 1 -0.000000741 -0.000000001 0.000001004 48 1 -0.000001370 0.000000227 0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003527 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000040 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -3.14D-11 DEPred=-1.32D-12 R= 2.38D+01 Trust test= 2.38D+01 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.11773961D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000346 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 -0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 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1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 -0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 -0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 -0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 -0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 -0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 -0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 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2.09860 A59 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08829 A60 2.09317 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A63 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 -0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 -0.00000 0.00000 0.00000 0.00000 2.12065 A78 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 -0.00000 0.00000 0.00000 0.00000 2.12053 A80 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A81 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A82 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 A83 2.15122 0.00000 0.00000 0.00000 0.00000 2.15122 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14226 0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12077 -0.00000 0.00000 -0.00000 -0.00000 -3.12078 D5 1.21597 0.00000 0.00000 0.00000 0.00000 1.21597 D6 -0.88240 0.00000 0.00000 0.00000 0.00000 -0.88239 D7 -2.97685 0.00000 0.00000 0.00000 0.00000 -2.97685 D8 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D9 3.04117 -0.00000 0.00000 -0.00000 -0.00000 3.04117 D10 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D11 -3.13763 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0.00000 -3.14094 D30 1.21866 0.00000 0.00000 0.00000 0.00000 1.21866 D31 -2.95185 0.00000 0.00000 0.00000 0.00000 -2.95184 D32 -0.83302 -0.00000 0.00000 0.00000 0.00000 -0.83302 D33 -2.95927 0.00000 0.00000 0.00000 0.00000 -2.95926 D34 -0.84659 0.00000 0.00000 0.00000 0.00000 -0.84658 D35 1.27224 -0.00000 0.00000 0.00000 0.00000 1.27224 D36 -0.87873 0.00000 0.00000 0.00000 0.00000 -0.87873 D37 1.23395 0.00000 0.00000 0.00000 0.00000 1.23395 D38 -2.93042 -0.00000 0.00000 0.00000 0.00000 -2.93041 D39 -0.99108 0.00000 0.00000 0.00000 0.00000 -0.99108 D40 1.14849 0.00000 0.00000 0.00000 0.00000 1.14850 D41 -3.07706 0.00000 0.00000 0.00000 0.00000 -3.07705 D42 -3.09853 0.00000 0.00000 0.00000 0.00000 -3.09853 D43 -0.95895 0.00000 0.00000 0.00000 0.00000 -0.95895 D44 1.09869 0.00000 0.00000 0.00000 0.00000 1.09869 D45 1.06548 0.00000 0.00000 0.00000 0.00000 1.06549 D46 -3.07812 0.00000 0.00000 0.00000 0.00000 -3.07812 D47 -1.02049 0.00000 0.00000 0.00000 0.00000 -1.02049 D48 0.01566 -0.00000 0.00000 0.00000 0.00000 0.01566 D49 -3.09956 0.00000 0.00000 0.00000 0.00000 -3.09956 D50 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 D51 -1.01524 0.00000 0.00000 0.00000 0.00000 -1.01524 D52 -2.07864 0.00000 0.00000 0.00000 0.00000 -2.07864 D53 1.08932 0.00000 0.00000 0.00000 0.00000 1.08932 D54 1.02079 0.00000 0.00000 -0.00000 -0.00000 1.02079 D55 3.11785 0.00000 0.00000 -0.00000 -0.00000 3.11785 D56 -1.07039 0.00000 0.00000 -0.00000 -0.00000 -1.07039 D57 -1.11987 -0.00000 0.00000 -0.00000 -0.00000 -1.11987 D58 0.97719 -0.00000 0.00000 -0.00000 -0.00000 0.97719 D59 3.07214 -0.00000 0.00000 -0.00000 -0.00000 3.07214 D60 3.09148 -0.00000 0.00000 -0.00000 -0.00000 3.09148 D61 -1.09465 -0.00000 0.00000 -0.00000 -0.00000 -1.09465 D62 1.00030 -0.00000 0.00000 -0.00000 -0.00000 1.00030 D63 2.27946 0.00000 0.00000 0.00000 0.00000 2.27946 D64 -0.86686 0.00000 0.00000 0.00000 0.00000 -0.86686 D65 -1.85464 -0.00000 0.00000 0.00000 0.00000 -1.85464 D66 1.28222 -0.00000 0.00000 0.00000 0.00000 1.28222 D67 0.22732 0.00000 0.00000 0.00000 0.00000 0.22732 D68 -2.91900 0.00000 0.00000 0.00000 0.00000 -2.91900 D69 -0.00815 -0.00000 0.00000 -0.00000 -0.00000 -0.00815 D70 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D71 3.11546 -0.00000 0.00000 0.00000 0.00000 3.11546 D72 -0.01796 -0.00000 0.00000 -0.00000 -0.00000 -0.01796 D73 3.00469 0.00000 0.00000 0.00000 0.00000 3.00469 D74 -0.13759 0.00000 0.00000 0.00000 0.00000 -0.13759 D75 -0.14549 0.00000 0.00000 0.00000 0.00000 -0.14549 D76 2.99541 0.00000 0.00000 0.00000 0.00000 2.99541 D77 3.13635 0.00000 0.00000 0.00000 0.00000 3.13635 D78 -0.01680 0.00000 0.00000 0.00000 0.00000 -0.01680 D79 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D80 3.12547 0.00000 0.00000 0.00000 0.00000 3.12547 D81 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D82 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D83 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D84 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D85 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D86 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D87 -3.12735 0.00000 0.00000 -0.00000 -0.00000 -3.12735 D88 0.00890 0.00000 0.00000 0.00000 0.00000 0.00890 D89 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D90 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D91 0.00416 0.00000 0.00000 -0.00000 -0.00000 0.00416 D92 -3.13587 -0.00000 0.00000 -0.00000 -0.00000 -3.13587 D93 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D98 -3.13541 -0.00000 0.00000 -0.00000 -0.00000 -3.13541 D99 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D100 0.00433 -0.00000 0.00000 -0.00000 -0.00000 0.00433 D101 -3.12288 -0.00000 0.00000 -0.00000 -0.00000 -3.12288 D102 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.603993D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119137 6.732516 2 9 0 -1.803772 10.940495 2.996054 3 9 0 2.389827 9.349992 -0.061227 4 8 0 1.184742 8.320881 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051874 5.318092 7 7 0 2.220249 12.969415 4.100026 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539811 3.964054 12.103403 10 6 0 3.003850 12.093691 4.783390 11 6 0 1.024065 12.419381 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270196 7.079252 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157585 7.392679 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790180 4.486670 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219872 10.101287 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875802 5.122807 10.486941 24 6 0 2.198798 5.276645 9.130310 25 6 0 1.304632 5.896008 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988596 28 6 0 1.342939 9.736414 0.693250 29 6 0 0.407535 10.602376 0.147272 30 6 0 -0.664470 10.996175 0.941097 31 6 0 -0.760945 10.509901 2.234352 32 1 0 4.070347 12.227336 4.902231 33 1 0 0.090703 12.798654 3.829358 34 1 0 1.032281 7.882794 5.316702 35 1 0 -2.099169 8.953715 4.149172 36 1 0 -2.714833 7.264417 9.016370 37 1 0 -1.179102 6.595642 10.492200 38 1 0 0.396905 5.487937 12.016530 39 1 0 3.148574 4.907460 8.758166 40 1 0 1.552449 6.009482 7.223282 41 1 0 1.997058 8.581104 2.381972 42 1 0 0.521069 10.960455 -0.869284 43 1 0 -1.421842 11.678355 0.572187 44 1 0 -0.907440 10.855145 5.170801 45 1 0 0.181782 9.945578 6.231837 46 1 0 -0.407543 6.442085 3.701685 47 1 0 -2.179268 6.492771 3.644794 48 1 0 -1.228695 7.381412 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390531 3.511872 5.527331 3.005355 0.000000 6 N 6.195254 4.786569 5.642125 3.102068 1.358620 7 N 7.521481 4.639829 5.517699 4.776116 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655766 13.353240 9.107036 10.522619 10 C 7.371357 5.257154 5.601360 4.200873 2.081944 11 C 6.333111 3.419195 5.444916 4.108494 1.349967 12 C 3.972753 2.954428 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767843 3.929562 5.584691 2.916127 5.039250 16 C 1.743192 4.193255 7.170871 2.972288 4.316165 17 C 1.712778 6.225654 9.545144 5.027332 5.968515 18 C 2.547732 6.283743 8.836650 4.141416 5.495395 19 C 8.185857 11.530425 12.433129 8.066908 9.504882 20 C 3.980545 7.573194 9.575706 4.831142 6.284405 21 C 4.689027 8.672845 10.953685 6.185118 7.344653 22 C 6.064040 9.901532 11.777621 7.072150 8.287486 23 C 6.766773 10.173404 11.375288 6.857110 8.319872 24 C 6.303005 9.258989 10.055496 5.665710 7.401316 25 C 4.991267 7.934450 9.086665 4.519700 6.333489 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027777 4.537798 29 C 7.772226 3.622122 2.354021 4.941210 4.900574 30 C 6.839014 2.350311 3.611551 4.792171 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287191 6.308308 5.978225 4.876679 3.123476 33 H 6.261985 2.781400 5.684707 4.652532 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421776 35 H 2.827727 2.316083 6.167299 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089029 6.869034 37 H 4.402769 8.686781 11.475997 6.703904 7.605725 38 H 6.756448 10.767654 12.835865 8.107758 9.165111 39 H 7.133432 9.701814 9.904215 5.828866 7.706015 40 H 4.942602 7.310853 8.057561 3.620668 5.761751 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803280 4.510668 2.595920 5.984756 5.857771 43 H 7.264571 2.562312 4.511242 5.760903 5.065350 44 H 3.722410 2.353767 6.364870 3.362122 2.057698 45 H 3.608894 3.924612 6.695733 2.604274 2.064520 46 H 4.261738 4.762674 5.517310 2.577103 5.221341 47 H 3.561548 4.510445 6.540254 3.914635 5.947737 48 H 4.657979 3.647272 4.821306 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880382 12.119893 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952663 0.000000 11 C 2.215242 1.322381 5.802419 11.828404 2.082995 12 C 2.447473 3.601515 3.330016 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695357 6.873499 3.149659 10.342603 6.713840 16 C 4.969039 6.487230 1.306935 8.894886 6.191883 17 C 6.459076 8.140167 2.311142 7.761823 7.729000 18 C 5.744221 7.660536 1.378913 6.863048 7.061680 19 C 8.941314 11.189117 6.481600 1.169066 10.067376 20 C 6.237572 8.344116 2.458080 5.399326 7.546450 21 C 7.286041 9.360429 3.740119 4.834658 8.561282 22 C 8.038986 10.194136 4.881402 3.513952 9.270705 23 C 7.881967 10.123269 5.089519 2.593180 9.077236 24 C 6.922372 9.191459 4.239566 3.515749 8.125019 25 C 6.039188 8.263497 2.856004 4.837379 7.312742 26 C 3.643246 4.128040 4.446671 11.409489 4.248031 27 C 3.952120 4.385782 5.226629 11.642114 4.357478 28 C 4.918928 4.777876 6.574989 12.974513 5.004461 29 C 5.552610 4.951068 7.235638 14.029524 5.518919 30 C 5.332184 4.711063 6.699509 13.846436 5.424420 31 C 4.435199 4.291557 5.366327 12.599317 4.814526 32 H 2.100168 2.148738 6.885949 10.973613 1.081388 33 H 3.241929 2.153459 6.144768 12.585957 3.145405 34 H 3.443891 5.363327 2.010191 8.228216 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347318 9.004025 3.354551 7.716394 8.599031 37 H 7.700595 9.645747 4.088898 5.638206 8.961927 38 H 8.930877 11.043918 5.844187 3.493941 10.136590 39 H 7.083649 9.357092 4.875633 3.497670 8.213507 40 H 5.453522 7.657764 2.495828 5.652341 6.713958 41 H 3.856478 4.717923 4.988228 10.872141 4.372494 42 H 6.461342 5.622915 8.310417 15.045033 6.277033 43 H 6.113333 5.232333 7.451140 14.734225 6.123193 44 H 3.296974 3.924174 3.825355 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047694 2.957848 9.607867 6.689420 47 H 6.661498 7.842824 3.453825 10.519046 7.715660 48 H 5.895608 6.772262 4.157422 11.301404 6.752254 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910350 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790985 3.907863 4.701208 18 C 6.752526 4.300294 4.268138 3.664742 4.344841 19 C 10.824859 8.918110 8.954649 8.915428 9.236510 20 C 7.604730 5.292655 5.291704 4.925258 5.461590 21 C 8.635641 6.386921 6.566385 6.147953 6.742717 22 C 9.596796 7.465776 7.634574 7.344875 7.855235 23 C 9.653681 7.627993 7.656015 7.542655 7.914031 24 C 8.744909 6.740534 6.597702 6.588671 6.859729 25 C 7.683106 5.526185 5.331795 5.225053 5.556330 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883236 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741535 3.805401 4.755037 4.661642 29 C 4.505434 5.089123 4.347359 5.119208 5.140531 30 C 3.956285 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970108 5.605943 5.843114 4.944191 5.711595 37 H 8.835376 6.575814 6.874485 6.320231 7.015886 38 H 10.448270 8.352274 8.609773 8.280079 8.829040 39 H 9.027946 7.177380 6.926028 7.062039 7.208184 40 H 7.096721 4.991542 4.581049 4.591885 4.798156 41 H 4.367044 3.856999 2.731054 3.843269 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107951 43 H 4.457037 5.054903 4.690578 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147528 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806148 24 C 5.537403 4.951561 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587200 10.638898 7.431944 28 C 6.124172 8.520644 7.937114 11.989096 8.813137 29 C 6.565298 8.951098 8.559979 13.004778 9.582454 30 C 5.851571 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507729 7.753432 32 H 7.057046 8.507906 7.740649 10.170741 8.059786 33 H 5.518748 7.246701 7.083314 11.545644 8.085256 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695620 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705002 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631603 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912355 7.000303 42 H 7.629593 10.017275 9.638269 14.034360 10.657042 43 H 6.491891 8.693152 8.630864 13.643547 9.852467 44 H 3.087393 4.704214 4.657571 9.628751 5.810781 45 H 2.635486 3.934287 3.485103 7.940276 4.364390 46 H 2.767035 4.827865 4.182985 8.539179 5.062358 47 H 2.709160 4.544882 4.408954 9.405561 5.572301 48 H 3.437284 5.731459 5.399260 10.211815 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126251 9.080036 7.953350 6.729250 27 C 8.786544 9.710290 9.469292 8.228961 7.124394 28 C 10.167529 11.096465 10.839083 9.581546 8.497250 29 C 10.895243 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391080 9.145836 31 C 8.975846 10.115790 10.201885 9.148841 7.875293 32 H 9.038099 9.613050 9.299427 8.348141 7.687469 33 H 9.095380 10.151500 10.316425 9.440592 8.298576 34 H 5.222339 6.105611 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376253 9.187214 8.812777 7.516662 6.511048 42 H 11.975129 12.993441 12.840455 11.623784 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800201 7.975524 8.298643 7.513061 6.253808 45 H 5.387976 6.442661 6.650919 5.853924 4.671859 46 H 6.405686 7.389110 7.279689 6.133615 4.911918 47 H 6.747354 7.898612 8.070649 7.123012 5.823594 48 H 7.807942 8.906282 8.912277 7.802882 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137271 5.033451 5.599909 6.218225 6.294826 33 H 3.331189 4.159326 4.558573 4.299044 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385500 9.232232 10.594553 11.206644 10.528680 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172408 8.265988 9.571938 10.681426 10.616889 40 H 5.888070 6.165052 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162338 5.134611 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367960 3.681515 4.792439 5.532290 5.331660 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901838 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429247 5.317582 5.221536 0.000000 35 H 2.806973 7.024716 4.436370 3.509413 0.000000 36 H 7.768308 9.359240 8.087268 5.301962 5.188678 37 H 9.148132 9.514223 9.191475 5.773453 6.829424 38 H 11.056752 10.465512 10.980443 7.143301 8.951946 39 H 9.446260 8.324571 9.793603 5.017468 8.071791 40 H 7.105983 7.098506 7.729701 2.723035 5.608295 41 H 3.368773 4.893388 4.849417 3.167186 4.476708 42 H 3.388084 6.892949 5.063736 6.928185 6.006459 43 H 2.136554 7.015326 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411618 3.244076 46 H 4.338789 7.413632 6.377344 2.599426 3.061066 47 H 4.487574 8.574617 6.704550 3.878335 2.513375 48 H 3.170201 7.589856 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448321 5.499927 42 H 11.038927 12.289242 14.000288 11.671774 9.542824 43 H 9.615555 11.148971 13.137813 11.564773 9.231446 44 H 5.563128 6.821616 8.796150 8.043345 5.808974 45 H 4.830385 5.587912 7.306129 6.369209 4.284220 46 H 5.851981 6.835932 8.407984 6.369383 4.053438 47 H 5.453081 6.920829 8.816594 7.552859 5.192769 48 H 6.739347 8.086655 9.892514 8.071559 5.697265 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469729 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493977 6.183937 4.677958 4.361586 47 H 4.837101 6.901371 6.074939 4.793385 4.918254 48 H 3.442178 5.181587 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849869141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3029 1690. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3565 3367. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000638 -0.000000403 0.000001478 2 9 -0.000001309 0.000000039 0.000001255 3 9 -0.000002715 0.000000732 -0.000000907 4 8 -0.000000463 0.000000152 -0.000000424 5 7 -0.000000491 0.000000217 -0.000000162 6 7 -0.000000326 0.000000121 -0.000000723 7 7 -0.000001103 0.000000265 -0.000000435 8 7 0.000000589 -0.000000134 0.000000185 9 7 0.000003585 -0.000000488 -0.000002042 10 6 -0.000000469 0.000000322 -0.000000894 11 6 -0.000000936 0.000000127 0.000000091 12 6 -0.000000213 0.000000068 0.000000407 13 6 -0.000000706 0.000000064 0.000000312 14 6 -0.000000476 0.000000008 0.000000779 15 6 -0.000000874 0.000000070 0.000000606 16 6 0.000000286 -0.000000197 0.000000813 17 6 0.000001338 -0.000000447 0.000001134 18 6 0.000001338 -0.000000392 0.000000371 19 6 0.000003133 -0.000000427 -0.000001681 20 6 0.000001693 -0.000000378 -0.000000042 21 6 0.000002454 -0.000000564 0.000000023 22 6 0.000002858 -0.000000561 -0.000000501 23 6 0.000002680 -0.000000453 -0.000001039 24 6 0.000002091 -0.000000291 -0.000001233 25 6 0.000001512 -0.000000180 -0.000000809 26 6 -0.000001517 0.000000381 0.000000287 27 6 -0.000001620 0.000000381 -0.000000398 28 6 -0.000002435 0.000000714 -0.000000496 29 6 -0.000002833 0.000000609 0.000000304 30 6 -0.000002289 0.000000357 0.000000774 31 6 -0.000001823 0.000000388 0.000000636 32 1 -0.000000549 0.000000351 -0.000001382 33 1 -0.000001045 0.000000147 0.000000627 34 1 -0.000000006 0.000000079 -0.000000409 35 1 -0.000000648 -0.000000043 0.000001226 36 1 0.000001803 -0.000000630 0.000001363 37 1 0.000002611 -0.000000674 0.000000507 38 1 0.000003421 -0.000000713 -0.000000377 39 1 0.000001872 -0.000000146 -0.000001772 40 1 0.000001063 -0.000000105 -0.000000875 41 1 -0.000001473 0.000000427 -0.000000759 42 1 -0.000003239 0.000000692 0.000000189 43 1 -0.000002578 0.000000369 0.000001212 44 1 -0.000000319 -0.000000091 0.000000856 45 1 0.000000246 -0.000000110 0.000000183 46 1 -0.000000687 0.000000128 0.000000126 47 1 -0.000000702 0.000000013 0.000000985 48 1 -0.000001369 0.000000207 0.000000630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003585 RMS 0.000001156 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 0.000000029 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 Trust test= 0.00D+00 RLast= 9.94D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-7.00088219D-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= 1.66728371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000340 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 -0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 -0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 -0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A43 2.10245 0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 -0.00000 0.00000 -0.00000 -0.00000 2.20323 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A51 2.11139 0.00000 0.00000 0.00000 0.00000 2.11139 A52 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A55 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A56 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A57 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A59 2.08829 0.00000 0.00000 -0.00000 -0.00000 2.08829 A60 2.09317 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A67 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 -0.00000 0.00000 -0.00000 -0.00000 2.12065 A78 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 -0.00000 0.00000 -0.00000 -0.00000 2.12053 A80 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A81 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A82 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 A83 2.15122 -0.00000 0.00000 -0.00000 -0.00000 2.15122 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D3 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D4 -3.12078 0.00000 0.00000 0.00000 0.00000 -3.12077 D5 1.21597 0.00000 0.00000 -0.00000 -0.00000 1.21597 D6 -0.88239 -0.00000 0.00000 -0.00000 -0.00000 -0.88240 D7 -2.97685 -0.00000 0.00000 -0.00000 -0.00000 -2.97685 D8 0.01038 0.00000 0.00000 0.00000 0.00000 0.01038 D9 3.04117 0.00000 0.00000 0.00000 0.00000 3.04117 D10 -0.01290 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.829348D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732518 2 9 0 -1.803776 10.940492 2.996050 3 9 0 2.389831 9.349993 -0.061223 4 8 0 1.184742 8.320884 4.460774 5 7 0 1.092980 11.284485 4.951489 6 7 0 2.380358 11.051877 5.318094 7 7 0 2.220248 12.969415 4.100023 8 7 0 -0.463667 7.306941 6.529714 9 7 0 3.539810 3.964046 12.103399 10 6 0 3.003848 12.093693 4.783391 11 6 0 1.024064 12.419382 4.223703 12 6 0 0.045828 10.324109 5.215891 13 6 0 0.056652 9.131727 4.223251 14 6 0 -1.257235 8.303654 4.407638 15 6 0 -1.270195 7.079252 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392681 8.099642 18 6 0 -0.862688 7.023908 7.818930 19 6 0 2.790179 4.486664 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219874 10.101288 22 6 0 0.645796 5.601359 10.966849 23 6 0 1.875802 5.122804 10.486940 24 6 0 2.198797 5.276640 9.130308 25 6 0 1.304631 5.896006 8.273029 26 6 0 0.169395 9.633573 2.793554 27 6 0 1.243580 9.251477 1.988599 28 6 0 1.342942 9.736414 0.693252 29 6 0 0.407538 10.602375 0.147272 30 6 0 -0.664470 10.996172 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070345 12.227339 4.902234 33 1 0 0.090703 12.798654 3.829352 34 1 0 1.032282 7.882798 5.316705 35 1 0 -2.099170 8.953714 4.149173 36 1 0 -2.714831 7.264419 9.016372 37 1 0 -1.179098 6.595647 10.492202 38 1 0 0.396908 5.487938 12.016531 39 1 0 3.148571 4.907452 8.758162 40 1 0 1.552447 6.009478 7.223281 41 1 0 1.997060 8.581106 2.381977 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421842 11.678350 0.572183 44 1 0 -0.907443 10.855147 5.170799 45 1 0 0.181779 9.945582 6.231837 46 1 0 -0.407542 6.442086 3.701687 47 1 0 -2.179266 6.492771 3.644796 48 1 0 -1.228695 7.381412 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235446 4.791635 0.000000 5 N 5.390531 3.511875 5.527329 3.005354 0.000000 6 N 6.195252 4.786572 5.642123 3.102067 1.358620 7 N 7.521482 4.639833 5.517694 4.776114 2.198799 8 N 2.566950 5.242649 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353236 9.107035 10.522624 10 C 7.371356 5.257158 5.601357 4.200871 2.081944 11 C 6.333112 3.419199 5.444911 4.108492 1.349967 12 C 3.972753 2.954429 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972287 4.316165 17 C 1.712778 6.225656 9.545144 5.027331 5.968515 18 C 2.547732 6.283744 8.836649 4.141415 5.495396 19 C 8.185856 11.530428 12.433125 8.066907 9.504888 20 C 3.980545 7.573196 9.575704 4.831141 6.284407 21 C 4.689027 8.672847 10.953683 6.185116 7.344654 22 C 6.064040 9.901534 11.777619 7.072149 8.287488 23 C 6.766773 10.173407 11.375285 6.857110 8.319877 24 C 6.303004 9.258991 10.055494 5.665710 7.401322 25 C 4.991266 7.934452 9.086663 4.519700 6.333493 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550395 4.080994 1.347045 4.027776 4.537795 29 C 7.772227 3.622122 2.354022 4.941210 4.900572 30 C 6.839015 2.350311 3.611551 4.792170 4.388053 31 C 5.521169 1.361283 4.067239 3.678920 3.379329 32 H 8.287190 6.308312 5.978223 4.876678 3.123476 33 H 6.261987 2.781404 5.684702 4.652531 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316082 6.167301 3.358816 4.033116 36 H 2.444855 7.112510 10.621202 6.089027 6.869034 37 H 4.402770 8.686782 11.475995 6.703901 7.605724 38 H 6.756448 10.767656 12.835862 8.107757 9.165113 39 H 7.133432 9.701816 9.904212 5.828866 7.706022 40 H 4.942601 7.310855 8.057559 3.620669 5.761757 41 H 6.559473 4.515544 2.591270 2.246993 3.837709 42 H 8.803281 4.510667 2.595920 5.984756 5.857769 43 H 7.264573 2.562311 4.511242 5.760903 5.065351 44 H 3.722411 2.353769 6.364869 3.362122 2.057698 45 H 3.608893 3.924613 6.695732 2.604274 2.064520 46 H 4.261738 4.762672 5.517310 2.577104 5.221341 47 H 3.561549 4.510442 6.540256 3.914635 5.947736 48 H 4.657980 3.647268 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856032 6.720894 0.000000 9 N 9.880387 12.119898 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952668 0.000000 11 C 2.215242 1.322381 5.802420 11.828410 2.082996 12 C 2.447473 3.601515 3.330018 10.004803 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342600 6.713839 16 C 4.969038 6.487230 1.306935 8.894886 6.191882 17 C 6.459074 8.140167 2.311142 7.761823 7.728998 18 C 5.744220 7.660536 1.378913 6.863047 7.061680 19 C 8.941318 11.189122 6.481599 1.169066 10.067380 20 C 6.237572 8.344117 2.458080 5.399325 7.546450 21 C 7.286040 9.360429 3.740119 4.834659 8.561281 22 C 8.038986 10.194138 4.881402 3.513952 9.270705 23 C 7.881971 10.123273 5.089519 2.593180 9.077239 24 C 6.922377 9.191464 4.239566 3.515748 8.125024 25 C 6.039192 8.263501 2.856004 4.837378 7.312745 26 C 3.643246 4.128039 4.446670 11.409489 4.248031 27 C 3.952118 4.385779 5.226628 11.642112 4.357476 28 C 4.918927 4.777871 6.574988 12.974510 5.004459 29 C 5.552610 4.951065 7.235638 14.029523 5.518918 30 C 5.332185 4.711063 6.699509 13.846436 5.424421 31 C 4.435201 4.291558 5.366328 12.599318 4.814528 32 H 2.100168 2.148739 6.885948 10.973616 1.081388 33 H 3.241929 2.153459 6.144770 12.585964 3.145405 34 H 3.443890 5.363325 2.010190 8.228215 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347316 9.004025 3.354551 7.716394 8.599030 37 H 7.700591 9.645746 4.088898 5.638207 8.961923 38 H 8.930876 11.043920 5.844187 3.493941 10.136590 39 H 7.083656 9.357099 4.875632 3.497669 8.213514 40 H 5.453527 7.657768 2.495828 5.652341 6.713963 41 H 3.856476 4.717918 4.988226 10.872137 4.372491 42 H 6.461342 5.622912 8.310417 15.045031 6.277033 43 H 6.113335 5.232335 7.451141 14.734226 6.123195 44 H 3.296974 3.924174 3.825357 10.739007 4.120956 45 H 2.625370 4.224163 2.732720 9.029417 3.830986 46 H 5.624530 7.047693 2.957848 9.607863 6.689419 47 H 6.661498 7.842824 3.453825 10.519042 7.715660 48 H 5.895608 6.772261 4.157421 11.301401 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396143 2.910351 2.515285 1.500156 2.483934 17 C 7.100246 4.665224 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664741 4.344841 19 C 10.824864 8.918115 8.954650 8.915427 9.236507 20 C 7.604732 5.292658 5.291704 4.925257 5.461589 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596799 7.465779 7.634573 7.344874 7.855234 23 C 9.653686 7.627997 7.656016 7.542655 7.914029 24 C 8.744915 6.740540 6.597704 6.588671 6.859726 25 C 7.683111 5.526190 5.331796 5.225052 5.556328 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883232 3.605629 2.533142 3.606133 3.647279 28 C 4.445681 4.741535 3.805402 4.755038 4.661643 29 C 4.505431 5.089122 4.347359 5.119209 5.140531 30 C 3.956284 4.385211 3.843009 4.429215 4.714279 31 C 3.284799 3.094347 2.554124 3.136399 3.689766 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688179 4.728253 5.888662 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970110 5.605943 5.843113 4.944191 5.711595 37 H 8.835377 6.575814 6.874484 6.320230 7.015886 38 H 10.448273 8.352276 8.609773 8.280079 8.829040 39 H 9.027953 7.177386 6.926030 7.062038 7.208181 40 H 7.096726 4.991548 4.581050 4.591884 4.798153 41 H 4.367039 3.856998 2.731054 3.843269 3.763803 42 H 5.321652 6.136785 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798579 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873577 7.236566 6.587199 10.638896 7.431943 28 C 6.124172 8.520644 7.937114 11.989094 8.813136 29 C 6.565299 8.951099 8.559978 13.004777 9.582454 30 C 5.851572 8.152259 7.944985 12.773382 9.095205 31 C 4.507567 6.787436 6.584073 11.507730 7.753433 32 H 7.057045 8.507904 7.740647 10.170744 8.059785 33 H 5.518750 7.246703 7.083317 11.545650 8.085260 34 H 2.499447 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705003 2.725785 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912352 7.000300 42 H 7.629593 10.017276 9.638269 14.034359 10.657041 43 H 6.491892 8.693153 8.630865 13.643548 9.852467 44 H 3.087395 4.704215 4.657574 9.628757 5.810785 45 H 2.635487 3.934287 3.485104 7.940282 4.364393 46 H 2.767035 4.827866 4.182985 8.539176 5.062357 47 H 2.709160 4.544883 4.408954 9.405558 5.572300 48 H 3.437284 5.731460 5.399260 10.211813 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729250 27 C 8.786543 9.710288 9.469290 8.228960 7.124393 28 C 10.167528 11.096464 10.839081 9.581545 8.497248 29 C 10.895242 11.921836 11.793653 10.595612 9.433060 30 C 10.339415 11.460216 11.492284 10.391081 9.145836 31 C 8.975847 10.115791 10.201886 9.148842 7.875294 32 H 9.038096 9.613049 9.299429 8.348145 7.687471 33 H 9.095383 10.151505 10.316430 9.440598 8.298580 34 H 5.222337 6.105609 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187211 8.812775 7.516660 6.511046 42 H 11.975128 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800204 7.975528 8.298649 7.513067 6.253813 45 H 5.387978 6.442664 6.650925 5.853931 4.671865 46 H 6.405685 7.389109 7.279686 6.133612 4.911915 47 H 6.747353 7.898611 8.070646 7.123009 5.823591 48 H 7.807942 8.906281 8.912275 7.802880 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446142 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137272 5.033450 5.599908 6.218226 6.294828 33 H 3.331187 4.159322 4.558568 4.299040 3.487299 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991331 4.940055 5.001687 4.064698 36 H 7.256384 8.307046 9.583872 9.977578 9.129078 37 H 8.385500 9.232230 10.594552 11.206643 10.528680 38 H 10.114413 10.744324 12.131001 12.924275 12.415009 39 H 8.172408 8.265987 9.571936 10.681425 10.616889 40 H 5.888070 6.165051 7.521650 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164463 1.084009 44 H 2.881513 4.162337 5.134610 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367959 3.681515 4.792439 5.532289 5.331658 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780015 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317579 5.221535 0.000000 35 H 2.806974 7.024716 4.436371 3.509413 0.000000 36 H 7.768309 9.359237 8.087271 5.301960 5.188678 37 H 9.148133 9.514218 9.191477 5.773450 6.829423 38 H 11.056753 10.465509 10.980447 7.143299 8.951946 39 H 9.446262 8.324578 9.793610 5.017469 8.071791 40 H 7.105984 7.098511 7.729706 2.723037 5.608295 41 H 3.368773 4.893385 4.849412 3.167185 4.476708 42 H 3.388084 6.892949 5.063732 6.928185 6.006461 43 H 2.136554 7.015329 3.761918 6.552818 4.547227 44 H 2.960302 5.170437 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411618 3.244074 46 H 4.338787 7.413632 6.377343 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170199 7.589856 5.745139 3.689991 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244648 7.448319 5.499925 42 H 11.038927 12.289241 14.000287 11.671773 9.542823 43 H 9.615557 11.148971 13.137814 11.564774 9.231446 44 H 5.563129 6.821617 8.796153 8.043351 5.808980 45 H 4.830385 5.587911 7.306131 6.369217 4.284227 46 H 5.851982 6.835933 8.407983 6.369379 4.053435 47 H 5.453082 6.920830 8.816593 7.552854 5.192765 48 H 6.739348 8.086655 9.892514 8.071556 5.697263 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207603 4.699951 0.000000 45 H 4.469728 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493976 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793386 4.918254 48 H 3.442180 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850019028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2634 41. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2837 863. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 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 0.000000689 -0.000000386 0.000001547 2 9 -0.000001438 0.000000159 0.000001356 3 9 -0.000002755 0.000000790 -0.000000898 4 8 -0.000000477 0.000000206 -0.000000454 5 7 -0.000000436 0.000000082 -0.000000014 6 7 -0.000000232 0.000000154 -0.000000667 7 7 -0.000000918 0.000000325 -0.000000417 8 7 0.000000648 -0.000000245 0.000000354 9 7 0.000003548 -0.000000473 -0.000002058 10 6 -0.000000710 0.000000297 -0.000000940 11 6 -0.000000869 0.000000167 0.000000143 12 6 -0.000000260 -0.000000040 0.000000252 13 6 -0.000000564 0.000000162 0.000000097 14 6 -0.000000508 -0.000000029 0.000000711 15 6 -0.000000807 0.000000110 0.000000620 16 6 0.000000138 -0.000000132 0.000000747 17 6 0.000001373 -0.000000515 0.000001054 18 6 0.000001195 -0.000000305 0.000000419 19 6 0.000003290 -0.000000531 -0.000001535 20 6 0.000001778 -0.000000378 -0.000000113 21 6 0.000002409 -0.000000542 0.000000002 22 6 0.000002872 -0.000000570 -0.000000451 23 6 0.000002656 -0.000000384 -0.000001204 24 6 0.000002002 -0.000000235 -0.000001317 25 6 0.000001595 -0.000000268 -0.000000734 26 6 -0.000001269 0.000000198 0.000000119 27 6 -0.000001806 0.000000487 -0.000000316 28 6 -0.000002381 0.000000509 -0.000000243 29 6 -0.000002664 0.000000579 0.000000106 30 6 -0.000002437 0.000000453 0.000000748 31 6 -0.000001623 0.000000170 0.000000823 32 1 -0.000000562 0.000000343 -0.000001420 33 1 -0.000001189 0.000000185 0.000000538 34 1 -0.000000042 0.000000055 -0.000000393 35 1 -0.000000687 -0.000000039 0.000001223 36 1 0.000001844 -0.000000618 0.000001295 37 1 0.000002565 -0.000000664 0.000000533 38 1 0.000003405 -0.000000722 -0.000000332 39 1 0.000001886 -0.000000144 -0.000001748 40 1 0.000001043 -0.000000099 -0.000000852 41 1 -0.000001534 0.000000514 -0.000000831 42 1 -0.000003251 0.000000718 0.000000154 43 1 -0.000002651 0.000000437 0.000001178 44 1 -0.000000331 -0.000000047 0.000000857 45 1 0.000000277 -0.000000086 0.000000287 46 1 -0.000000691 0.000000144 0.000000138 47 1 -0.000000745 -0.000000005 0.000001004 48 1 -0.000001375 0.000000213 0.000000634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003548 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000028 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 Trust test= 0.00D+00 RLast= 8.84D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-6.98005920D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000348 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 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1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.091145D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119137 6.732516 2 9 0 -1.803772 10.940496 2.996054 3 9 0 2.389826 9.349992 -0.061227 4 8 0 1.184742 8.320880 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051874 5.318092 7 7 0 2.220249 12.969415 4.100026 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539811 3.964054 12.103403 10 6 0 3.003850 12.093691 4.783390 11 6 0 1.024064 12.419381 4.223707 12 6 0 0.045831 10.324105 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257234 8.303654 4.407636 15 6 0 -1.270195 7.079251 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157585 7.392679 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790180 4.486670 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219872 10.101287 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875802 5.122807 10.486942 24 6 0 2.198798 5.276645 9.130310 25 6 0 1.304631 5.896008 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988596 28 6 0 1.342939 9.736414 0.693249 29 6 0 0.407535 10.602376 0.147272 30 6 0 -0.664470 10.996176 0.941097 31 6 0 -0.760944 10.509902 2.234352 32 1 0 4.070347 12.227336 4.902230 33 1 0 0.090703 12.798654 3.829359 34 1 0 1.032282 7.882793 5.316701 35 1 0 -2.099169 8.953715 4.149172 36 1 0 -2.714833 7.264417 9.016370 37 1 0 -1.179102 6.595643 10.492200 38 1 0 0.396905 5.487937 12.016531 39 1 0 3.148574 4.907460 8.758166 40 1 0 1.552449 6.009482 7.223282 41 1 0 1.997058 8.581104 2.381972 42 1 0 0.521069 10.960455 -0.869283 43 1 0 -1.421842 11.678355 0.572187 44 1 0 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6.225654 9.545144 5.027332 5.968515 18 C 2.547732 6.283743 8.836650 4.141417 5.495395 19 C 8.185857 11.530425 12.433129 8.066908 9.504883 20 C 3.980545 7.573194 9.575706 4.831142 6.284405 21 C 4.689027 8.672845 10.953685 6.185118 7.344653 22 C 6.064040 9.901531 11.777622 7.072150 8.287486 23 C 6.766773 10.173404 11.375288 6.857110 8.319872 24 C 6.303004 9.258988 10.055497 5.665710 7.401316 25 C 4.991267 7.934450 9.086666 4.519700 6.333489 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550393 4.080994 1.347045 4.027777 4.537798 29 C 7.772225 3.622122 2.354021 4.941210 4.900573 30 C 6.839013 2.350311 3.611551 4.792171 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287191 6.308308 5.978225 4.876679 3.123476 33 H 6.261984 2.781400 5.684707 4.652533 2.134586 34 H 4.176943 4.772645 5.737396 0.973540 3.421776 35 H 2.827727 2.316082 6.167299 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089029 6.869034 37 H 4.402769 8.686780 11.475997 6.703904 7.605725 38 H 6.756448 10.767654 12.835865 8.107759 9.165111 39 H 7.133432 9.701813 9.904216 5.828866 7.706015 40 H 4.942602 7.310853 8.057561 3.620668 5.761752 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803279 4.510668 2.595920 5.984756 5.857771 43 H 7.264571 2.562312 4.511242 5.760903 5.065350 44 H 3.722409 2.353767 6.364871 3.362122 2.057698 45 H 3.608894 3.924612 6.695733 2.604274 2.064520 46 H 4.261738 4.762674 5.517310 2.577103 5.221341 47 H 3.561548 4.510445 6.540254 3.914635 5.947737 48 H 4.657979 3.647272 4.821306 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880383 12.119893 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952664 0.000000 11 C 2.215242 1.322381 5.802419 11.828404 2.082995 12 C 2.447473 3.601515 3.330016 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695356 6.873499 3.149659 10.342603 6.713840 16 C 4.969039 6.487229 1.306935 8.894886 6.191883 17 C 6.459076 8.140167 2.311142 7.761824 7.729000 18 C 5.744221 7.660536 1.378913 6.863048 7.061681 19 C 8.941314 11.189117 6.481600 1.169066 10.067377 20 C 6.237572 8.344116 2.458080 5.399326 7.546450 21 C 7.286041 9.360429 3.740119 4.834659 8.561283 22 C 8.038986 10.194136 4.881402 3.513952 9.270705 23 C 7.881968 10.123269 5.089519 2.593180 9.077236 24 C 6.922372 9.191459 4.239566 3.515749 8.125020 25 C 6.039189 8.263498 2.856004 4.837379 7.312742 26 C 3.643246 4.128040 4.446671 11.409489 4.248030 27 C 3.952119 4.385783 5.226629 11.642115 4.357478 28 C 4.918928 4.777876 6.574989 12.974513 5.004461 29 C 5.552610 4.951067 7.235638 14.029525 5.518919 30 C 5.332184 4.711062 6.699509 13.846436 5.424419 31 C 4.435199 4.291557 5.366327 12.599317 4.814526 32 H 2.100168 2.148738 6.885949 10.973613 1.081388 33 H 3.241929 2.153459 6.144768 12.585957 3.145405 34 H 3.443892 5.363327 2.010191 8.228216 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347318 9.004024 3.354551 7.716394 8.599031 37 H 7.700595 9.645747 4.088898 5.638207 8.961927 38 H 8.930877 11.043919 5.844187 3.493941 10.136591 39 H 7.083649 9.357092 4.875632 3.497670 8.213508 40 H 5.453522 7.657764 2.495828 5.652341 6.713958 41 H 3.856478 4.717923 4.988228 10.872141 4.372494 42 H 6.461342 5.622915 8.310417 15.045034 6.277033 43 H 6.113333 5.232333 7.451140 14.734225 6.123192 44 H 3.296974 3.924174 3.825354 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047695 2.957848 9.607867 6.689420 47 H 6.661498 7.842824 3.453825 10.519046 7.715660 48 H 5.895607 6.772262 4.157422 11.301404 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790985 3.907863 4.701208 18 C 6.752525 4.300294 4.268138 3.664742 4.344841 19 C 10.824859 8.918110 8.954650 8.915428 9.236510 20 C 7.604729 5.292655 5.291704 4.925258 5.461590 21 C 8.635641 6.386920 6.566386 6.147953 6.742717 22 C 9.596795 7.465776 7.634574 7.344875 7.855236 23 C 9.653681 7.627993 7.656015 7.542655 7.914031 24 C 8.744909 6.740534 6.597702 6.588671 6.859729 25 C 7.683106 5.526185 5.331795 5.225053 5.556330 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883236 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741535 3.805401 4.755037 4.661643 29 C 4.505434 5.089123 4.347359 5.119208 5.140531 30 C 3.956285 4.385211 3.843009 4.429215 4.714280 31 C 3.284798 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970108 5.605942 5.843113 4.944191 5.711595 37 H 8.835376 6.575814 6.874485 6.320231 7.015886 38 H 10.448270 8.352274 8.609773 8.280079 8.829040 39 H 9.027947 7.177380 6.926028 7.062038 7.208184 40 H 7.096721 4.991542 4.581049 4.591885 4.798156 41 H 4.367044 3.856999 2.731054 3.843269 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107952 43 H 4.457036 5.054903 4.690578 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170815 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735016 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424115 2.806148 24 C 5.537403 4.951561 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587200 10.638898 7.431945 28 C 6.124172 8.520644 7.937115 11.989097 8.813137 29 C 6.565298 8.951098 8.559979 13.004779 9.582454 30 C 5.851571 8.152258 7.944985 12.773382 9.095205 31 C 4.507566 6.787435 6.584072 11.507729 7.753432 32 H 7.057046 8.507906 7.740649 10.170742 8.059787 33 H 5.518748 7.246700 7.083314 11.545644 8.085256 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695620 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705002 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631603 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912355 7.000303 42 H 7.629593 10.017275 9.638269 14.034360 10.657042 43 H 6.491891 8.693151 8.630864 13.643547 9.852467 44 H 3.087392 4.704213 4.657571 9.628750 5.810781 45 H 2.635486 3.934287 3.485103 7.940276 4.364389 46 H 2.767035 4.827865 4.182985 8.539179 5.062358 47 H 2.709160 4.544882 4.408954 9.405561 5.572301 48 H 3.437284 5.731459 5.399260 10.211815 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729250 27 C 8.786545 9.710290 9.469292 8.228961 7.124395 28 C 10.167529 11.096465 10.839083 9.581546 8.497250 29 C 10.895243 11.921837 11.793653 10.595613 9.433061 30 C 10.339414 11.460216 11.492284 10.391080 9.145836 31 C 8.975846 10.115790 10.201885 9.148841 7.875293 32 H 9.038099 9.613051 9.299428 8.348141 7.687469 33 H 9.095380 10.151500 10.316424 9.440592 8.298575 34 H 5.222339 6.105611 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376253 9.187214 8.812778 7.516662 6.511049 42 H 11.975129 12.993441 12.840455 11.623784 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800200 7.975523 8.298643 7.513061 6.253808 45 H 5.387976 6.442661 6.650919 5.853924 4.671859 46 H 6.405686 7.389110 7.279689 6.133615 4.911918 47 H 6.747354 7.898612 8.070649 7.123012 5.823594 48 H 7.807942 8.906282 8.912277 7.802882 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720221 2.393700 1.385019 32 H 5.137271 5.033451 5.599908 6.218225 6.294826 33 H 3.331190 4.159327 4.558573 4.299044 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256384 8.307046 9.583872 9.977577 9.129076 37 H 8.385501 9.232232 10.594553 11.206644 10.528680 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172408 8.265988 9.571938 10.681426 10.616889 40 H 5.888070 6.165052 7.521652 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367960 3.681515 4.792439 5.532290 5.331660 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901838 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317582 5.221536 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768308 9.359240 8.087267 5.301962 5.188678 37 H 9.148132 9.514223 9.191475 5.773453 6.829424 38 H 11.056752 10.465512 10.980443 7.143301 8.951946 39 H 9.446260 8.324572 9.793603 5.017468 8.071791 40 H 7.105983 7.098507 7.729701 2.723035 5.608295 41 H 3.368773 4.893387 4.849417 3.167186 4.476707 42 H 3.388084 6.892948 5.063736 6.928185 6.006459 43 H 2.136554 7.015326 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244076 46 H 4.338789 7.413632 6.377344 2.599426 3.061066 47 H 4.487574 8.574617 6.704550 3.878335 2.513375 48 H 3.170201 7.589855 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244652 7.448322 5.499927 42 H 11.038926 12.289242 14.000289 11.671775 9.542825 43 H 9.615555 11.148970 13.137813 11.564773 9.231446 44 H 5.563127 6.821615 8.796149 8.043344 5.808974 45 H 4.830385 5.587912 7.306129 6.369208 4.284219 46 H 5.851981 6.835932 8.407984 6.369383 4.053438 47 H 5.453081 6.920829 8.816594 7.552859 5.192769 48 H 6.739347 8.086655 9.892515 8.071559 5.697265 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469728 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493977 6.183937 4.677958 4.361586 47 H 4.837101 6.901371 6.074940 4.793385 4.918254 48 H 3.442177 5.181587 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849988471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3118 784. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3085 756. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000653 -0.000000452 0.000001616 2 9 -0.000001316 0.000000052 0.000001230 3 9 -0.000002708 0.000000738 -0.000000933 4 8 -0.000000463 0.000000167 -0.000000451 5 7 -0.000000430 0.000000134 -0.000000104 6 7 -0.000000327 0.000000203 -0.000000772 7 7 -0.000001069 0.000000292 -0.000000448 8 7 0.000000795 -0.000000231 0.000000269 9 7 0.000003543 -0.000000456 -0.000002091 10 6 -0.000000513 0.000000235 -0.000000847 11 6 -0.000000965 0.000000185 0.000000051 12 6 -0.000000250 0.000000072 0.000000411 13 6 -0.000000684 0.000000099 0.000000254 14 6 -0.000000411 0.000000026 0.000000656 15 6 -0.000000878 0.000000070 0.000000591 16 6 0.000000131 -0.000000142 0.000000775 17 6 0.000001424 -0.000000450 0.000001036 18 6 0.000001089 -0.000000355 0.000000540 19 6 0.000003543 -0.000000722 -0.000001259 20 6 0.000001705 -0.000000368 -0.000000103 21 6 0.000002389 -0.000000499 -0.000000112 22 6 0.000002537 -0.000000438 -0.000000362 23 6 0.000002579 -0.000000367 -0.000001199 24 6 0.000002149 -0.000000239 -0.000001589 25 6 0.000001417 -0.000000140 -0.000000791 26 6 -0.000001387 0.000000337 0.000000185 27 6 -0.000001760 0.000000458 -0.000000356 28 6 -0.000002382 0.000000611 -0.000000342 29 6 -0.000002744 0.000000594 0.000000195 30 6 -0.000002417 0.000000434 0.000000793 31 6 -0.000001783 0.000000293 0.000000793 32 1 -0.000000545 0.000000360 -0.000001386 33 1 -0.000001049 0.000000144 0.000000631 34 1 -0.000000016 0.000000071 -0.000000392 35 1 -0.000000672 -0.000000039 0.000001239 36 1 0.000001858 -0.000000616 0.000001275 37 1 0.000002653 -0.000000698 0.000000519 38 1 0.000003445 -0.000000741 -0.000000306 39 1 0.000001940 -0.000000185 -0.000001743 40 1 0.000001073 -0.000000109 -0.000000870 41 1 -0.000001482 0.000000443 -0.000000788 42 1 -0.000003250 0.000000711 0.000000162 43 1 -0.000002589 0.000000384 0.000001195 44 1 -0.000000319 -0.000000087 0.000000861 45 1 0.000000247 -0.000000120 0.000000195 46 1 -0.000000677 0.000000124 0.000000135 47 1 -0.000000714 0.000000009 0.000000994 48 1 -0.000001369 0.000000207 0.000000642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003543 RMS 0.000001157 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 0.000000052 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 Trust test= 0.00D+00 RLast= 9.41D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.78525247D-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= 1.66728371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 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2.09860 A59 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A60 2.09317 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A61 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A62 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A63 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A64 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A67 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 -0.00000 0.00000 0.00000 0.00000 2.10015 A77 2.12065 -0.00000 0.00000 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0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.311788D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119140 6.732518 2 9 0 -1.803776 10.940491 2.996050 3 9 0 2.389831 9.349993 -0.061224 4 8 0 1.184743 8.320884 4.460774 5 7 0 1.092980 11.284485 4.951488 6 7 0 2.380358 11.051878 5.318093 7 7 0 2.220247 12.969416 4.100024 8 7 0 -0.463666 7.306940 6.529714 9 7 0 3.539810 3.964043 12.103399 10 6 0 3.003847 12.093694 4.783391 11 6 0 1.024062 12.419382 4.223703 12 6 0 0.045828 10.324108 5.215890 13 6 0 0.056653 9.131727 4.223250 14 6 0 -1.257234 8.303653 4.407637 15 6 0 -1.270193 7.079251 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392683 8.099642 18 6 0 -0.862688 7.023909 7.818930 19 6 0 2.790179 4.486662 11.374264 20 6 0 0.071712 6.376194 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645795 5.601359 10.966850 23 6 0 1.875801 5.122802 10.486940 24 6 0 2.198796 5.276638 9.130308 25 6 0 1.304630 5.896005 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988598 28 6 0 1.342942 9.736415 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996172 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070344 12.227340 4.902233 33 1 0 0.090701 12.798654 3.829353 34 1 0 1.032282 7.882798 5.316704 35 1 0 -2.099169 8.953713 4.149172 36 1 0 -2.714830 7.264423 9.016372 37 1 0 -1.179097 6.595650 10.492202 38 1 0 0.396908 5.487939 12.016532 39 1 0 3.148569 4.907449 8.758162 40 1 0 1.552446 6.009477 7.223281 41 1 0 1.997060 8.581107 2.381976 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421843 11.678350 0.572183 44 1 0 -0.907443 10.855146 5.170799 45 1 0 0.181779 9.945581 6.231837 46 1 0 -0.407541 6.442085 3.701687 47 1 0 -2.179265 6.492770 3.644796 48 1 0 -1.228693 7.381410 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806422 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390529 3.511874 5.527329 3.005355 0.000000 6 N 6.195250 4.786571 5.642123 3.102067 1.358620 7 N 7.521479 4.639833 5.517695 4.776114 2.198799 8 N 2.566950 5.242649 7.467060 2.832993 4.553549 9 N 9.351855 12.655770 13.353238 9.107037 10.522627 10 C 7.371354 5.257157 5.601357 4.200872 2.081944 11 C 6.333109 3.419198 5.444912 4.108492 1.349967 12 C 3.972751 2.954429 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883450 1.409422 2.497733 14 C 2.847094 3.040427 5.862306 2.442615 3.834663 15 C 3.767845 3.929560 5.584692 2.916127 5.039250 16 C 1.743193 4.193254 7.170871 2.972288 4.316164 17 C 1.712777 6.225654 9.545143 5.027331 5.968513 18 C 2.547732 6.283743 8.836649 4.141416 5.495395 19 C 8.185857 11.530429 12.433127 8.066909 9.504890 20 C 3.980545 7.573195 9.575705 4.831142 6.284407 21 C 4.689027 8.672846 10.953683 6.185117 7.344654 22 C 6.064040 9.901533 11.777620 7.072149 8.287488 23 C 6.766773 10.173407 11.375286 6.857111 8.319878 24 C 6.303004 9.258991 10.055495 5.665711 7.401323 25 C 4.991266 7.934452 9.086664 4.519701 6.333494 26 C 5.212536 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537796 29 C 7.772226 3.622122 2.354022 4.941210 4.900572 30 C 6.839014 2.350311 3.611551 4.792170 4.388053 31 C 5.521167 1.361283 4.067239 3.678920 3.379329 32 H 8.287188 6.308312 5.978224 4.876678 3.123476 33 H 6.261984 2.781404 5.684703 4.652531 2.134586 34 H 4.176942 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316081 6.167300 3.358816 4.033116 36 H 2.444854 7.112508 10.621201 6.089027 6.869032 37 H 4.402770 8.686781 11.475995 6.703902 7.605723 38 H 6.756449 10.767656 12.835863 8.107758 9.165113 39 H 7.133432 9.701817 9.904214 5.828868 7.706024 40 H 4.942601 7.310855 8.057560 3.620670 5.761759 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803280 4.510667 2.595920 5.984756 5.857770 43 H 7.264571 2.562312 4.511242 5.760903 5.065350 44 H 3.722408 2.353769 6.364870 3.362122 2.057698 45 H 3.608891 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762673 5.517311 2.577103 5.221341 47 H 3.561551 4.510442 6.540256 3.914635 5.947736 48 H 4.657981 3.647269 4.821308 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720895 0.000000 9 N 9.880390 12.119901 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952671 0.000000 11 C 2.215242 1.322381 5.802421 11.828412 2.082996 12 C 2.447473 3.601515 3.330018 10.004804 3.473956 13 C 3.207065 4.407287 2.986696 10.046595 4.215799 14 C 4.649058 5.827250 2.475156 10.053288 5.715104 15 C 5.695356 6.873498 3.149658 10.342599 6.713839 16 C 4.969038 6.487229 1.306935 8.894886 6.191882 17 C 6.459073 8.140165 2.311142 7.761825 7.728996 18 C 5.744220 7.660536 1.378913 6.863048 7.061680 19 C 8.941321 11.189125 6.481600 1.169066 10.067383 20 C 6.237573 8.344118 2.458080 5.399327 7.546451 21 C 7.286040 9.360429 3.740119 4.834660 8.561281 22 C 8.038987 10.194138 4.881402 3.513953 9.270706 23 C 7.881973 10.123275 5.089519 2.593181 9.077241 24 C 6.922379 9.191466 4.239566 3.515750 8.125026 25 C 6.039194 8.263503 2.856003 4.837379 7.312747 26 C 3.643246 4.128039 4.446671 11.409490 4.248031 27 C 3.952118 4.385779 5.226629 11.642114 4.357476 28 C 4.918927 4.777872 6.574989 12.974512 5.004460 29 C 5.552609 4.951065 7.235638 14.029525 5.518918 30 C 5.332185 4.711063 6.699509 13.846438 5.424421 31 C 4.435200 4.291558 5.366328 12.599319 4.814528 32 H 2.100168 2.148739 6.885949 10.973620 1.081388 33 H 3.241929 2.153459 6.144770 12.585966 3.145405 34 H 3.443890 5.363326 2.010191 8.228217 4.680079 35 H 5.082798 5.897935 3.324712 10.952836 6.025155 36 H 7.347314 9.004022 3.354551 7.716395 8.599027 37 H 7.700590 9.645744 4.088898 5.638208 8.961922 38 H 8.930877 11.043920 5.844187 3.493942 10.136590 39 H 7.083659 9.357102 4.875632 3.497670 8.213518 40 H 5.453530 7.657771 2.495827 5.652342 6.713966 41 H 3.856476 4.717919 4.988227 10.872139 4.372492 42 H 6.461342 5.622912 8.310417 15.045033 6.277033 43 H 6.113335 5.232334 7.451141 14.734227 6.123194 44 H 3.296974 3.924174 3.825357 10.739008 4.120956 45 H 2.625370 4.224163 2.732720 9.029419 3.830986 46 H 5.624530 7.047694 2.957847 9.607863 6.689420 47 H 6.661498 7.842824 3.453825 10.519042 7.715660 48 H 5.895607 6.772261 4.157421 11.301401 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483935 17 C 7.100244 4.665222 4.790984 3.907863 4.701209 18 C 6.752526 4.300294 4.268137 3.664742 4.344841 19 C 10.824866 8.918116 8.954652 8.915428 9.236507 20 C 7.604732 5.292658 5.291704 4.925257 5.461589 21 C 8.635642 6.386921 6.566385 6.147953 6.742716 22 C 9.596799 7.465779 7.634574 7.344875 7.855234 23 C 9.653687 7.627998 7.656016 7.542655 7.914028 24 C 8.744916 6.740540 6.597704 6.588670 6.859725 25 C 7.683112 5.526190 5.331796 5.225052 5.556327 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661644 29 C 4.505432 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385210 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666403 2.635005 1.925440 2.499081 3.044800 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970106 5.605941 5.843112 4.944191 5.711596 37 H 8.835375 6.575813 6.874484 6.320231 7.015887 38 H 10.448272 8.352276 8.609773 8.280079 8.829040 39 H 9.027956 7.177387 6.926031 7.062038 7.208179 40 H 7.096728 4.991549 4.581051 4.591884 4.798152 41 H 4.367040 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136786 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450630 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168474 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735016 6.606697 5.693984 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010713 2.499012 3.714601 1.404093 22 C 5.977690 4.391884 3.769425 2.450901 2.425881 23 C 6.326916 5.207661 4.269872 1.424115 2.806148 24 C 5.537402 4.951560 3.761030 2.451354 2.425935 25 C 4.153570 3.775847 2.485083 3.716283 1.403406 26 C 3.852337 6.212164 5.755862 10.343490 6.781645 27 C 4.873577 7.236565 6.587199 10.638898 7.431944 28 C 6.124172 8.520644 7.937114 11.989096 8.813136 29 C 6.565299 8.951098 8.559979 13.004779 9.582454 30 C 5.851571 8.152258 7.944985 12.773384 9.095205 31 C 4.507566 6.787435 6.584072 11.507732 7.753433 32 H 7.057045 8.507902 7.740648 10.170748 8.059786 33 H 5.518749 7.246701 7.083316 11.545652 8.085259 34 H 2.499448 4.261478 3.254187 7.163656 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218591 6.601570 2.937629 37 H 4.833329 2.705003 2.725785 4.580504 2.163291 38 H 6.867834 5.049307 4.643883 2.672603 3.409497 39 H 6.178501 5.896210 4.631603 2.673854 3.409481 40 H 3.770203 4.055315 2.686399 4.591471 2.151778 41 H 4.905262 7.166946 6.337467 9.912354 7.000301 42 H 7.629593 10.017275 9.638269 14.034361 10.657041 43 H 6.491892 8.693152 8.630864 13.643550 9.852467 44 H 3.087393 4.704213 4.657572 9.628758 5.810784 45 H 2.635486 3.934285 3.485103 7.940283 4.364392 46 H 2.767035 4.827866 4.182985 8.539175 5.062356 47 H 2.709160 4.544884 4.408954 9.405557 5.572299 48 H 3.437284 5.731460 5.399260 10.211812 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788120 2.426961 1.403012 0.000000 25 C 2.414357 2.788826 2.413604 1.384946 0.000000 26 C 8.076064 9.126252 9.080037 7.953351 6.729251 27 C 8.786543 9.710289 9.469291 8.228961 7.124394 28 C 10.167528 11.096464 10.839082 9.581545 8.497249 29 C 10.895242 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492285 10.391081 9.145836 31 C 8.975846 10.115791 10.201886 9.148842 7.875294 32 H 9.038097 9.613050 9.299432 8.348148 7.687474 33 H 9.095382 10.151504 10.316431 9.440599 8.298581 34 H 5.222337 6.105610 5.921185 4.764073 3.572307 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409354 2.157543 1.084834 2.147722 40 H 3.396351 3.873356 3.397385 2.142796 1.084555 41 H 8.376250 9.187212 8.812776 7.516661 6.511047 42 H 11.975128 12.993441 12.840455 11.623783 10.480672 43 H 11.045304 12.216957 12.334993 11.284167 10.008606 44 H 6.800202 7.975527 8.298649 7.513067 6.253813 45 H 5.387977 6.442664 6.650925 5.853932 4.671865 46 H 6.405685 7.389108 7.279685 6.133610 4.911913 47 H 6.747353 7.898611 8.070645 7.123007 5.823589 48 H 7.807941 8.906281 8.912274 7.802878 6.527030 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137272 5.033450 5.599908 6.218226 6.294828 33 H 3.331188 4.159323 4.558569 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001687 4.064697 36 H 7.256383 8.307045 9.583872 9.977577 9.129076 37 H 8.385499 9.232230 10.594552 11.206643 10.528679 38 H 10.114414 10.744325 12.131002 12.924276 12.415009 39 H 8.172410 8.265988 9.571937 10.681427 10.616890 40 H 5.888071 6.165052 7.521651 8.513251 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367960 3.681516 4.792440 5.532290 5.331660 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280966 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317580 5.221536 0.000000 35 H 2.806973 7.024716 4.436371 3.509413 0.000000 36 H 7.768308 9.359235 8.087267 5.301960 5.188678 37 H 9.148132 9.514217 9.191475 5.773450 6.829424 38 H 11.056753 10.465510 10.980447 7.143300 8.951946 39 H 9.446263 8.324582 9.793612 5.017470 8.071791 40 H 7.105984 7.098514 7.729707 2.723038 5.608294 41 H 3.368773 4.893386 4.849413 3.167185 4.476708 42 H 3.388084 6.892949 5.063733 6.928185 6.006460 43 H 2.136554 7.015329 3.761918 6.552818 4.547226 44 H 2.960302 5.170437 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338788 7.413632 6.377344 2.599427 3.061066 47 H 4.487573 8.574617 6.704550 3.878336 2.513375 48 H 3.170200 7.589856 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673304 2.456501 0.000000 39 H 6.324670 4.958389 4.304135 0.000000 40 H 4.795801 4.300090 4.958077 2.473446 0.000000 41 H 8.243226 8.933409 10.244649 7.448321 5.499927 42 H 11.038926 12.289241 14.000288 11.671774 9.542825 43 H 9.615555 11.148970 13.137814 11.564775 9.231447 44 H 5.563126 6.821615 8.796152 8.043352 5.808980 45 H 4.830382 5.587910 7.306131 6.369218 4.284228 46 H 5.851983 6.835933 8.407983 6.369377 4.053433 47 H 5.453083 6.920831 8.816593 7.552852 5.192763 48 H 6.739348 8.086655 9.892514 8.071554 5.697261 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493978 6.183937 4.677959 4.361587 47 H 4.837102 6.901371 6.074939 4.793385 4.918254 48 H 3.442179 5.181587 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849692366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 633. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 524 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1515. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3126 1498. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000706 -0.000000372 0.000001485 2 9 -0.000001394 0.000000136 0.000001328 3 9 -0.000002736 0.000000777 -0.000000904 4 8 -0.000000474 0.000000187 -0.000000418 5 7 -0.000000464 0.000000095 -0.000000024 6 7 -0.000000265 0.000000142 -0.000000662 7 7 -0.000000969 0.000000344 -0.000000431 8 7 0.000000548 -0.000000150 0.000000219 9 7 0.000003642 -0.000000542 -0.000001961 10 6 -0.000000661 0.000000293 -0.000000937 11 6 -0.000000849 0.000000153 0.000000148 12 6 -0.000000252 -0.000000040 0.000000251 13 6 -0.000000586 0.000000147 0.000000142 14 6 -0.000000554 -0.000000051 0.000000784 15 6 -0.000000813 0.000000107 0.000000643 16 6 0.000000208 -0.000000164 0.000000744 17 6 0.000001326 -0.000000492 0.000001054 18 6 0.000001262 -0.000000342 0.000000426 19 6 0.000002718 -0.000000126 -0.000002102 20 6 0.000001781 -0.000000390 -0.000000060 21 6 0.000002525 -0.000000629 0.000000146 22 6 0.000003173 -0.000000680 -0.000000601 23 6 0.000002810 -0.000000505 -0.000000992 24 6 0.000001937 -0.000000287 -0.000000952 25 6 0.000001720 -0.000000338 -0.000000693 26 6 -0.000001339 0.000000235 0.000000181 27 6 -0.000001734 0.000000436 -0.000000331 28 6 -0.000002415 0.000000576 -0.000000338 29 6 -0.000002748 0.000000605 0.000000168 30 6 -0.000002362 0.000000401 0.000000748 31 6 -0.000001704 0.000000271 0.000000735 32 1 -0.000000556 0.000000347 -0.000001420 33 1 -0.000001167 0.000000177 0.000000547 34 1 -0.000000023 0.000000061 -0.000000414 35 1 -0.000000670 -0.000000050 0.000001224 36 1 0.000001813 -0.000000634 0.000001365 37 1 0.000002538 -0.000000650 0.000000523 38 1 0.000003399 -0.000000697 -0.000000434 39 1 0.000001808 -0.000000105 -0.000001756 40 1 0.000001035 -0.000000090 -0.000000880 41 1 -0.000001501 0.000000487 -0.000000811 42 1 -0.000003251 0.000000706 0.000000185 43 1 -0.000002618 0.000000410 0.000001193 44 1 -0.000000314 -0.000000051 0.000000859 45 1 0.000000275 -0.000000077 0.000000272 46 1 -0.000000698 0.000000151 0.000000136 47 1 -0.000000729 0.000000003 0.000000997 48 1 -0.000001373 0.000000212 0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003642 RMS 0.000001158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000604 RMS 0.000000055 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= 4.18D-11 DEPred=-1.31D-12 R=-3.19D+01 Trust test=-3.19D+01 RLast= 1.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.83595857D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000345 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 -0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 0.00000 0.00000 -0.00000 -0.00000 1.92616 A23 1.86419 0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 -0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 -0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 -0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 -0.00000 0.00000 -0.00000 -0.00000 1.98707 A40 2.13953 -0.00000 0.00000 -0.00000 -0.00000 2.13953 A41 2.15658 0.00000 0.00000 0.00000 0.00000 2.15658 A42 1.93218 -0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20323 -0.00000 0.00000 -0.00000 -0.00000 2.20323 A48 2.11579 0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 -0.00000 0.00000 -0.00000 -0.00000 2.09630 A58 2.09860 -0.00000 0.00000 0.00000 0.00000 2.09860 A59 2.08828 0.00000 0.00000 0.00000 0.00000 2.08829 A60 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 0.00000 0.00000 -0.00000 -0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A68 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A78 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A79 2.12053 0.00000 0.00000 0.00000 0.00000 2.12053 A80 2.08295 0.00000 0.00000 -0.00000 -0.00000 2.08295 A81 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A82 2.05418 -0.00000 0.00000 -0.00000 -0.00000 2.05418 A83 2.15122 0.00000 0.00000 0.00000 0.00000 2.15122 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12077 -0.00000 0.00000 -0.00000 -0.00000 -3.12078 D5 1.21597 -0.00000 0.00000 0.00000 0.00000 1.21597 D6 -0.88239 0.00000 0.00000 0.00000 0.00000 -0.88239 D7 -2.97685 0.00000 0.00000 0.00000 0.00000 -2.97685 D8 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D9 3.04117 -0.00000 0.00000 -0.00000 -0.00000 3.04117 D10 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D11 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D12 -3.03408 0.00000 0.00000 0.00000 0.00000 -3.03408 D13 0.12438 -0.00000 0.00000 -0.00000 -0.00000 0.12438 D14 -1.35391 -0.00000 0.00000 0.00000 0.00000 -1.35391 D15 2.79310 -0.00000 0.00000 0.00000 0.00000 2.79310 D16 0.75410 0.00000 0.00000 0.00000 0.00000 0.75411 D17 1.65460 -0.00000 0.00000 0.00000 0.00000 1.65460 D18 -0.48158 -0.00000 0.00000 0.00000 0.00000 -0.48157 D19 -2.52057 0.00000 0.00000 0.00000 0.00000 -2.52057 D20 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D21 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D22 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D23 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D24 0.00897 0.00000 0.00000 0.00000 0.00000 0.00897 D25 3.13274 0.00000 0.00000 0.00000 0.00000 3.13275 D26 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D27 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D28 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D29 -3.14095 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.284985D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119138 6.732516 2 9 0 -1.803772 10.940495 2.996054 3 9 0 2.389826 9.349991 -0.061228 4 8 0 1.184743 8.320881 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051875 5.318092 7 7 0 2.220247 12.969416 4.100026 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539810 3.964052 12.103403 10 6 0 3.003849 12.093692 4.783390 11 6 0 1.024063 12.419382 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056654 9.131726 4.223250 14 6 0 -1.257234 8.303653 4.407636 15 6 0 -1.270194 7.079251 3.493594 16 6 0 -1.411892 7.883538 5.839436 17 6 0 -2.157584 7.392680 8.099640 18 6 0 -0.862688 7.023907 7.818929 19 6 0 2.790179 4.486668 11.374266 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238646 6.219873 10.101287 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875801 5.122806 10.486942 24 6 0 2.198797 5.276643 9.130310 25 6 0 1.304631 5.896007 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243579 9.251476 1.988596 28 6 0 1.342939 9.736414 0.693249 29 6 0 0.407535 10.602376 0.147271 30 6 0 -0.664470 10.996175 0.941097 31 6 0 -0.760944 10.509901 2.234352 32 1 0 4.070346 12.227338 4.902230 33 1 0 0.090702 12.798655 3.829359 34 1 0 1.032282 7.882794 5.316702 35 1 0 -2.099169 8.953714 4.149172 36 1 0 -2.714832 7.264419 9.016370 37 1 0 -1.179101 6.595644 10.492200 38 1 0 0.396906 5.487938 12.016531 39 1 0 3.148573 4.907457 8.758165 40 1 0 1.552448 6.009480 7.223282 41 1 0 1.997058 8.581104 2.381972 42 1 0 0.521069 10.960455 -0.869284 43 1 0 -1.421842 11.678355 0.572187 44 1 0 -0.907441 10.855144 5.170802 45 1 0 0.181783 9.945578 6.231837 46 1 0 -0.407542 6.442085 3.701686 47 1 0 -2.179266 6.492771 3.644795 48 1 0 -1.228694 7.381411 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390530 3.511871 5.527332 3.005356 0.000000 6 N 6.195253 4.786568 5.642125 3.102068 1.358620 7 N 7.521480 4.639828 5.517701 4.776116 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655767 13.353241 9.107036 10.522621 10 C 7.371356 5.257152 5.601360 4.200873 2.081944 11 C 6.333109 3.419194 5.444918 4.108494 1.349967 12 C 3.972752 2.954428 5.855869 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442615 3.834663 15 C 3.767844 3.929562 5.584691 2.916127 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316164 17 C 1.712777 6.225654 9.545144 5.027332 5.968514 18 C 2.547732 6.283743 8.836650 4.141417 5.495395 19 C 8.185857 11.530425 12.433129 8.066908 9.504884 20 C 3.980545 7.573194 9.575707 4.831143 6.284406 21 C 4.689027 8.672845 10.953685 6.185118 7.344653 22 C 6.064040 9.901531 11.777622 7.072150 8.287486 23 C 6.766773 10.173405 11.375289 6.857111 8.319874 24 C 6.303004 9.258989 10.055497 5.665711 7.401318 25 C 4.991267 7.934450 9.086666 4.519701 6.333490 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596462 28 C 7.550393 4.080994 1.347045 4.027777 4.537798 29 C 7.772225 3.622122 2.354022 4.941210 4.900574 30 C 6.839013 2.350311 3.611551 4.792171 4.388053 31 C 5.521167 1.361283 4.067239 3.678920 3.379328 32 H 8.287190 6.308307 5.978226 4.876679 3.123476 33 H 6.261983 2.781399 5.684709 4.652533 2.134586 34 H 4.176943 4.772645 5.737397 0.973540 3.421777 35 H 2.827727 2.316083 6.167299 3.358816 4.033116 36 H 2.444854 7.112508 10.621202 6.089029 6.869033 37 H 4.402769 8.686780 11.475997 6.703904 7.605724 38 H 6.756448 10.767654 12.835866 8.107759 9.165112 39 H 7.133432 9.701814 9.904217 5.828867 7.706017 40 H 4.942602 7.310854 8.057562 3.620669 5.761754 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803279 4.510668 2.595920 5.984756 5.857771 43 H 7.264570 2.562312 4.511242 5.760903 5.065350 44 H 3.722408 2.353767 6.364871 3.362122 2.057698 45 H 3.608893 3.924612 6.695733 2.604273 2.064520 46 H 4.261738 4.762675 5.517310 2.577102 5.221341 47 H 3.561549 4.510445 6.540254 3.914635 5.947737 48 H 4.657980 3.647273 4.821305 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856034 6.720894 0.000000 9 N 9.880385 12.119895 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952667 0.000000 11 C 2.215242 1.322381 5.802420 11.828406 2.082995 12 C 2.447473 3.601515 3.330017 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046594 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695356 6.873499 3.149658 10.342602 6.713840 16 C 4.969039 6.487229 1.306935 8.894886 6.191883 17 C 6.459076 8.140166 2.311142 7.761824 7.728999 18 C 5.744222 7.660536 1.378913 6.863047 7.061681 19 C 8.941316 11.189119 6.481599 1.169066 10.067379 20 C 6.237573 8.344117 2.458080 5.399326 7.546451 21 C 7.286042 9.360429 3.740119 4.834658 8.561283 22 C 8.038987 10.194137 4.881402 3.513952 9.270706 23 C 7.881970 10.123271 5.089519 2.593180 9.077238 24 C 6.922375 9.191462 4.239566 3.515749 8.125022 25 C 6.039191 8.263500 2.856004 4.837379 7.312745 26 C 3.643246 4.128040 4.446671 11.409490 4.248030 27 C 3.952119 4.385783 5.226629 11.642115 4.357478 28 C 4.918928 4.777877 6.574989 12.974514 5.004462 29 C 5.552610 4.951068 7.235638 14.029525 5.518919 30 C 5.332184 4.711063 6.699509 13.846437 5.424419 31 C 4.435198 4.291556 5.366327 12.599317 4.814526 32 H 2.100168 2.148739 6.885950 10.973616 1.081388 33 H 3.241929 2.153459 6.144768 12.585958 3.145405 34 H 3.443892 5.363328 2.010191 8.228217 4.680082 35 H 5.082798 5.897935 3.324712 10.952835 6.025154 36 H 7.347318 9.004023 3.354551 7.716394 8.599030 37 H 7.700595 9.645746 4.088898 5.638206 8.961926 38 H 8.930878 11.043919 5.844187 3.493941 10.136591 39 H 7.083652 9.357096 4.875632 3.497669 8.213512 40 H 5.453525 7.657767 2.495828 5.652341 6.713962 41 H 3.856479 4.717924 4.988228 10.872142 4.372495 42 H 6.461342 5.622915 8.310417 15.045034 6.277033 43 H 6.113333 5.232333 7.451140 14.734225 6.123192 44 H 3.296974 3.924174 3.825354 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029412 3.830986 46 H 5.624529 7.047695 2.957848 9.607866 6.689420 47 H 6.661498 7.842824 3.453825 10.519045 7.715660 48 H 5.895607 6.772262 4.157422 11.301403 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100244 4.665222 4.790984 3.907863 4.701208 18 C 6.752525 4.300294 4.268138 3.664742 4.344841 19 C 10.824860 8.918111 8.954650 8.915428 9.236509 20 C 7.604730 5.292656 5.291704 4.925258 5.461590 21 C 8.635641 6.386920 6.566386 6.147953 6.742717 22 C 9.596796 7.465776 7.634574 7.344875 7.855235 23 C 9.653682 7.627993 7.656015 7.542655 7.914030 24 C 8.744911 6.740536 6.597703 6.588671 6.859728 25 C 7.683108 5.526186 5.331796 5.225053 5.556329 26 C 3.246002 2.521869 1.519405 2.531644 3.014471 27 C 3.883237 3.605630 2.533142 3.606132 3.647278 28 C 4.445687 4.741536 3.805401 4.755036 4.661642 29 C 4.505435 5.089123 4.347359 5.119208 5.140531 30 C 3.956285 4.385211 3.843009 4.429214 4.714280 31 C 3.284798 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666405 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970106 5.605942 5.843113 4.944191 5.711595 37 H 8.835375 6.575813 6.874485 6.320231 7.015886 38 H 10.448270 8.352274 8.609773 8.280079 8.829040 39 H 9.027949 7.177381 6.926029 7.062039 7.208183 40 H 7.096723 4.991544 4.581050 4.591885 4.798155 41 H 4.367045 3.856999 2.731054 3.843268 3.763802 42 H 5.321657 6.136786 5.430822 6.169833 6.107951 43 H 4.457036 5.054903 4.690578 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191473 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269871 1.424114 2.806147 24 C 5.537403 4.951561 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343489 6.781645 27 C 4.873577 7.236566 6.587200 10.638898 7.431945 28 C 6.124172 8.520644 7.937115 11.989097 8.813138 29 C 6.565298 8.951098 8.559979 13.004779 9.582455 30 C 5.851571 8.152258 7.944985 12.773382 9.095205 31 C 4.507566 6.787435 6.584072 11.507730 7.753432 32 H 7.057046 8.507906 7.740650 10.170745 8.059788 33 H 5.518747 7.246699 7.083314 11.545645 8.085256 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326680 9.801133 5.695620 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580502 2.163291 38 H 6.867834 5.049307 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631603 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337469 9.912355 7.000303 42 H 7.629592 10.017275 9.638269 14.034361 10.657042 43 H 6.491891 8.693151 8.630864 13.643547 9.852467 44 H 3.087392 4.704212 4.657570 9.628751 5.810781 45 H 2.635486 3.934287 3.485103 7.940277 4.364390 46 H 2.767035 4.827865 4.182985 8.539178 5.062357 47 H 2.709160 4.544882 4.408954 9.405560 5.572301 48 H 3.437284 5.731460 5.399260 10.211814 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953351 6.729251 27 C 8.786545 9.710290 9.469292 8.228962 7.124395 28 C 10.167529 11.096465 10.839083 9.581547 8.497250 29 C 10.895243 11.921837 11.793654 10.595614 9.433061 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975846 10.115790 10.201885 9.148841 7.875294 32 H 9.038100 9.613052 9.299430 8.348144 7.687472 33 H 9.095379 10.151500 10.316425 9.440593 8.298577 34 H 5.222339 6.105611 5.921186 4.764073 3.572306 35 H 6.809047 8.077985 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142796 1.084555 41 H 8.376253 9.187215 8.812778 7.516663 6.511049 42 H 11.975129 12.993441 12.840456 11.623784 10.480673 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800200 7.975523 8.298643 7.513062 6.253809 45 H 5.387976 6.442661 6.650920 5.853925 4.671860 46 H 6.405685 7.389110 7.279688 6.133614 4.911917 47 H 6.747354 7.898612 8.070648 7.123011 5.823592 48 H 7.807942 8.906282 8.912276 7.802881 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137271 5.033451 5.599909 6.218225 6.294825 33 H 3.331190 4.159328 4.558575 4.299046 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001685 4.064696 36 H 7.256384 8.307046 9.583872 9.977577 9.129076 37 H 8.385500 9.232232 10.594553 11.206644 10.528680 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172409 8.265989 9.571939 10.681427 10.616890 40 H 5.888071 6.165053 7.521652 8.513251 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662861 6.124075 5.460022 46 H 3.367960 3.681515 4.792439 5.532290 5.331660 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901837 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780011 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317582 5.221537 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768307 9.359239 8.087266 5.301962 5.188678 37 H 9.148132 9.514223 9.191473 5.773453 6.829424 38 H 11.056752 10.465513 10.980443 7.143301 8.951946 39 H 9.446261 8.324576 9.793606 5.017469 8.071791 40 H 7.105983 7.098510 7.729703 2.723036 5.608295 41 H 3.368773 4.893388 4.849418 3.167186 4.476707 42 H 3.388084 6.892948 5.063738 6.928185 6.006459 43 H 2.136554 7.015325 3.761919 6.552818 4.547225 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730984 2.411617 3.244076 46 H 4.338789 7.413632 6.377344 2.599425 3.061066 47 H 4.487574 8.574617 6.704550 3.878335 2.513375 48 H 3.170202 7.589855 5.745141 3.689988 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244652 7.448323 5.499928 42 H 11.038926 12.289242 14.000289 11.671776 9.542825 43 H 9.615554 11.148970 13.137813 11.564774 9.231447 44 H 5.563126 6.821614 8.796149 8.043346 5.808975 45 H 4.830384 5.587911 7.306128 6.369210 4.284221 46 H 5.851982 6.835932 8.407983 6.369382 4.053437 47 H 5.453081 6.920829 8.816594 7.552857 5.192768 48 H 6.739348 8.086655 9.892514 8.071558 5.697264 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624386 6.207605 4.699951 0.000000 45 H 4.469729 7.181296 6.132355 1.771868 0.000000 46 H 3.478383 6.493978 6.183938 4.677958 4.361586 47 H 4.837101 6.901370 6.074940 4.793385 4.918254 48 H 3.442177 5.181586 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849778169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3031 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2927 2754. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000570 -0.000000371 0.000001469 2 9 -0.000001380 0.000000082 0.000001285 3 9 -0.000002758 0.000000761 -0.000000891 4 8 -0.000000475 0.000000159 -0.000000428 5 7 -0.000000487 0.000000118 -0.000000091 6 7 -0.000000210 0.000000191 -0.000000746 7 7 -0.000001015 0.000000219 -0.000000400 8 7 0.000000553 -0.000000138 0.000000214 9 7 0.000003541 -0.000000453 -0.000002095 10 6 -0.000000579 0.000000299 -0.000000890 11 6 -0.000000922 0.000000266 0.000000022 12 6 -0.000000267 0.000000007 0.000000422 13 6 -0.000000700 0.000000083 0.000000251 14 6 -0.000000474 0.000000013 0.000000770 15 6 -0.000000858 0.000000082 0.000000605 16 6 0.000000356 -0.000000235 0.000000842 17 6 0.000001362 -0.000000462 0.000001127 18 6 0.000001374 -0.000000377 0.000000330 19 6 0.000003220 -0.000000501 -0.000001555 20 6 0.000001784 -0.000000385 -0.000000189 21 6 0.000002353 -0.000000516 0.000000015 22 6 0.000002935 -0.000000614 -0.000000424 23 6 0.000002723 -0.000000451 -0.000001132 24 6 0.000002015 -0.000000251 -0.000001255 25 6 0.000001526 -0.000000195 -0.000000787 26 6 -0.000001370 0.000000300 0.000000223 27 6 -0.000001752 0.000000467 -0.000000384 28 6 -0.000002384 0.000000622 -0.000000381 29 6 -0.000002690 0.000000558 0.000000207 30 6 -0.000002393 0.000000435 0.000000753 31 6 -0.000001721 0.000000262 0.000000765 32 1 -0.000000573 0.000000347 -0.000001386 33 1 -0.000001088 0.000000144 0.000000618 34 1 -0.000000004 0.000000089 -0.000000426 35 1 -0.000000660 -0.000000045 0.000001227 36 1 0.000001782 -0.000000632 0.000001393 37 1 0.000002573 -0.000000660 0.000000520 38 1 0.000003393 -0.000000705 -0.000000355 39 1 0.000001866 -0.000000142 -0.000001769 40 1 0.000001038 -0.000000099 -0.000000847 41 1 -0.000001492 0.000000451 -0.000000787 42 1 -0.000003255 0.000000707 0.000000174 43 1 -0.000002608 0.000000396 0.000001195 44 1 -0.000000328 -0.000000063 0.000000858 45 1 0.000000252 -0.000000102 0.000000180 46 1 -0.000000696 0.000000128 0.000000121 47 1 -0.000000708 0.000000008 0.000000987 48 1 -0.000001369 0.000000203 0.000000646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003541 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000022 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -3.91D-11 DEPred=-1.28D-12 R= 3.04D+01 Trust test= 3.04D+01 RLast= 9.06D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-4.17500966D-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= 1.66728371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000260 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 -0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 -0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.490762D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732517 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389830 9.349993 -0.061224 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092980 11.284485 4.951489 6 7 0 2.380359 11.051877 5.318093 7 7 0 2.220248 12.969415 4.100024 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539810 3.964046 12.103399 10 6 0 3.003848 12.093693 4.783391 11 6 0 1.024063 12.419382 4.223704 12 6 0 0.045829 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223250 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270194 7.079251 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392681 8.099641 18 6 0 -0.862688 7.023908 7.818929 19 6 0 2.790179 4.486664 11.374264 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219874 10.101288 22 6 0 0.645795 5.601359 10.966849 23 6 0 1.875801 5.122804 10.486940 24 6 0 2.198796 5.276640 9.130308 25 6 0 1.304630 5.896006 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251477 1.988598 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760945 10.509900 2.234351 32 1 0 4.070345 12.227339 4.902233 33 1 0 0.090702 12.798654 3.829354 34 1 0 1.032282 7.882797 5.316704 35 1 0 -2.099169 8.953714 4.149173 36 1 0 -2.714831 7.264420 9.016372 37 1 0 -1.179098 6.595648 10.492202 38 1 0 0.396908 5.487939 12.016531 39 1 0 3.148571 4.907452 8.758163 40 1 0 1.552447 6.009478 7.223281 41 1 0 1.997060 8.581106 2.381976 42 1 0 0.521071 10.960453 -0.869284 43 1 0 -1.421842 11.678351 0.572184 44 1 0 -0.907443 10.855146 5.170800 45 1 0 0.181780 9.945581 6.231837 46 1 0 -0.407542 6.442086 3.701686 47 1 0 -2.179266 6.492770 3.644795 48 1 0 -1.228694 7.381411 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791635 0.000000 5 N 5.390530 3.511874 5.527329 3.005355 0.000000 6 N 6.195252 4.786571 5.642123 3.102067 1.358620 7 N 7.521481 4.639833 5.517696 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353237 9.107035 10.522624 10 C 7.371356 5.257157 5.601357 4.200872 2.081944 11 C 6.333111 3.419198 5.444913 4.108493 1.349967 12 C 3.972752 2.954429 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193254 7.170871 2.972288 4.316165 17 C 1.712778 6.225654 9.545143 5.027331 5.968514 18 C 2.547732 6.283743 8.836649 4.141416 5.495395 19 C 8.185857 11.530427 12.433126 8.066908 9.504887 20 C 3.980545 7.573195 9.575705 4.831141 6.284407 21 C 4.689027 8.672846 10.953683 6.185117 7.344653 22 C 6.064040 9.901533 11.777619 7.072149 8.287488 23 C 6.766773 10.173406 11.375286 6.857110 8.319877 24 C 6.303004 9.258991 10.055494 5.665710 7.401322 25 C 4.991266 7.934452 9.086664 4.519701 6.333493 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537796 29 C 7.772226 3.622122 2.354022 4.941210 4.900572 30 C 6.839014 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287189 6.308311 5.978224 4.876678 3.123476 33 H 6.261986 2.781404 5.684703 4.652531 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316082 6.167300 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089028 6.869033 37 H 4.402769 8.686781 11.475995 6.703902 7.605723 38 H 6.756448 10.767655 12.835863 8.107757 9.165112 39 H 7.133431 9.701816 9.904214 5.828867 7.706022 40 H 4.942601 7.310855 8.057559 3.620669 5.761757 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803280 4.510668 2.595920 5.984756 5.857770 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722409 2.353769 6.364870 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261738 4.762672 5.517310 2.577103 5.221341 47 H 3.561550 4.510442 6.540255 3.914635 5.947737 48 H 4.657980 3.647269 4.821307 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880387 12.119898 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952668 0.000000 11 C 2.215242 1.322381 5.802420 11.828410 2.082996 12 C 2.447473 3.601515 3.330018 10.004802 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342600 6.713839 16 C 4.969038 6.487230 1.306935 8.894886 6.191882 17 C 6.459074 8.140166 2.311142 7.761824 7.728998 18 C 5.744220 7.660536 1.378913 6.863047 7.061680 19 C 8.941318 11.189122 6.481599 1.169066 10.067381 20 C 6.237572 8.344117 2.458080 5.399326 7.546450 21 C 7.286040 9.360429 3.740119 4.834659 8.561281 22 C 8.038986 10.194138 4.881402 3.513952 9.270705 23 C 7.881971 10.123273 5.089519 2.593180 9.077239 24 C 6.922377 9.191464 4.239566 3.515749 8.125024 25 C 6.039192 8.263501 2.856004 4.837378 7.312746 26 C 3.643246 4.128039 4.446671 11.409489 4.248030 27 C 3.952118 4.385779 5.226629 11.642113 4.357476 28 C 4.918927 4.777872 6.574988 12.974511 5.004460 29 C 5.552609 4.951066 7.235638 14.029523 5.518918 30 C 5.332185 4.711063 6.699509 13.846436 5.424421 31 C 4.435200 4.291558 5.366327 12.599318 4.814528 32 H 2.100168 2.148739 6.885948 10.973617 1.081388 33 H 3.241929 2.153459 6.144769 12.585963 3.145405 34 H 3.443890 5.363325 2.010191 8.228216 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347316 9.004024 3.354551 7.716394 8.599029 37 H 7.700591 9.645745 4.088898 5.638207 8.961923 38 H 8.930876 11.043919 5.844187 3.493941 10.136590 39 H 7.083656 9.357099 4.875632 3.497669 8.213515 40 H 5.453527 7.657769 2.495828 5.652341 6.713963 41 H 3.856476 4.717919 4.988227 10.872138 4.372492 42 H 6.461342 5.622913 8.310417 15.045032 6.277033 43 H 6.113334 5.232334 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825356 10.739006 4.120956 45 H 2.625370 4.224163 2.732719 9.029416 3.830986 46 H 5.624530 7.047694 2.957848 9.607863 6.689419 47 H 6.661498 7.842824 3.453825 10.519042 7.715660 48 H 5.895607 6.772261 4.157421 11.301401 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824864 8.918114 8.954650 8.915427 9.236508 20 C 7.604731 5.292657 5.291704 4.925257 5.461589 21 C 8.635642 6.386921 6.566385 6.147953 6.742717 22 C 9.596798 7.465778 7.634573 7.344874 7.855235 23 C 9.653685 7.627996 7.656016 7.542655 7.914029 24 C 8.744914 6.740539 6.597704 6.588671 6.859726 25 C 7.683111 5.526189 5.331796 5.225052 5.556328 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661643 29 C 4.505432 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550393 33 H 1.081907 2.836878 3.688180 4.728253 5.888662 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970108 5.605942 5.843113 4.944191 5.711595 37 H 8.835375 6.575813 6.874484 6.320230 7.015887 38 H 10.448272 8.352275 8.609773 8.280079 8.829040 39 H 9.027953 7.177386 6.926030 7.062038 7.208181 40 H 7.096726 4.991547 4.581050 4.591884 4.798153 41 H 4.367040 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136786 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236565 6.587199 10.638897 7.431943 28 C 6.124172 8.520644 7.937114 11.989095 8.813136 29 C 6.565298 8.951098 8.559978 13.004778 9.582454 30 C 5.851571 8.152259 7.944985 12.773383 9.095205 31 C 4.507566 6.787436 6.584072 11.507730 7.753433 32 H 7.057045 8.507904 7.740648 10.170745 8.059786 33 H 5.518749 7.246702 7.083316 11.545649 8.085259 34 H 2.499448 4.261478 3.254187 7.163655 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833329 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672602 3.409497 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912353 7.000301 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693152 8.630864 13.643548 9.852467 44 H 3.087394 4.704214 4.657572 9.628756 5.810784 45 H 2.635486 3.934286 3.485103 7.940281 4.364392 46 H 2.767035 4.827866 4.182985 8.539176 5.062357 47 H 2.709160 4.544883 4.408954 9.405558 5.572300 48 H 3.437284 5.731460 5.399260 10.211813 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469291 8.228961 7.124394 28 C 10.167528 11.096464 10.839082 9.581545 8.497249 29 C 10.895242 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975846 10.115791 10.201886 9.148842 7.875294 32 H 9.038097 9.613049 9.299430 8.348145 7.687472 33 H 9.095382 10.151504 10.316429 9.440597 8.298580 34 H 5.222337 6.105610 5.921185 4.764073 3.572306 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187212 8.812775 7.516661 6.511047 42 H 11.975128 12.993440 12.840454 11.623783 10.480671 43 H 11.045304 12.216956 12.334993 11.284167 10.008606 44 H 6.800202 7.975526 8.298647 7.513066 6.253812 45 H 5.387977 6.442663 6.650924 5.853930 4.671864 46 H 6.405685 7.389109 7.279686 6.133612 4.911915 47 H 6.747354 7.898611 8.070646 7.123009 5.823591 48 H 7.807942 8.906281 8.912275 7.802880 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137271 5.033450 5.599908 6.218225 6.294828 33 H 3.331188 4.159323 4.558569 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940054 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385499 9.232230 10.594552 11.206643 10.528680 38 H 10.114413 10.744325 12.131001 12.924275 12.415009 39 H 8.172409 8.265988 9.571937 10.681426 10.616890 40 H 5.888071 6.165052 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367960 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673780 3.133152 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317580 5.221536 0.000000 35 H 2.806974 7.024716 4.436371 3.509413 0.000000 36 H 7.768308 9.359237 8.087269 5.301961 5.188678 37 H 9.148132 9.514218 9.191475 5.773450 6.829423 38 H 11.056752 10.465510 10.980446 7.143300 8.951946 39 H 9.446262 8.324579 9.793610 5.017469 8.071791 40 H 7.105984 7.098512 7.729706 2.723037 5.608295 41 H 3.368773 4.893385 4.849414 3.167185 4.476708 42 H 3.388084 6.892949 5.063733 6.928185 6.006461 43 H 2.136554 7.015329 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338788 7.413632 6.377344 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170200 7.589856 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933408 10.244649 7.448320 5.499926 42 H 11.038927 12.289241 14.000288 11.671774 9.542824 43 H 9.615556 11.148971 13.137813 11.564774 9.231447 44 H 5.563128 6.821616 8.796152 8.043351 5.808979 45 H 4.830384 5.587910 7.306130 6.369216 4.284226 46 H 5.851982 6.835933 8.407983 6.369379 4.053435 47 H 5.453082 6.920830 8.816593 7.552854 5.192765 48 H 6.739348 8.086655 9.892514 8.071555 5.697263 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469728 7.181295 6.132355 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793385 4.918254 48 H 3.442179 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850231298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1104 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2927 2754. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000616 -0.000000342 0.000001480 2 9 -0.000001342 0.000000112 0.000001293 3 9 -0.000002689 0.000000757 -0.000000933 4 8 -0.000000462 0.000000178 -0.000000419 5 7 -0.000000470 0.000000159 -0.000000079 6 7 -0.000000289 0.000000122 -0.000000654 7 7 -0.000001025 0.000000329 -0.000000437 8 7 0.000000452 -0.000000156 0.000000316 9 7 0.000003547 -0.000000471 -0.000002057 10 6 -0.000000628 0.000000316 -0.000000940 11 6 -0.000000845 0.000000134 0.000000161 12 6 -0.000000272 -0.000000017 0.000000290 13 6 -0.000000626 0.000000136 0.000000167 14 6 -0.000000561 -0.000000024 0.000000789 15 6 -0.000000818 0.000000106 0.000000641 16 6 0.000000352 -0.000000221 0.000000777 17 6 0.000001402 -0.000000545 0.000001133 18 6 0.000001381 -0.000000356 0.000000345 19 6 0.000003513 -0.000000688 -0.000001325 20 6 0.000001694 -0.000000372 -0.000000012 21 6 0.000002450 -0.000000534 -0.000000115 22 6 0.000002589 -0.000000442 -0.000000426 23 6 0.000002561 -0.000000336 -0.000001219 24 6 0.000002093 -0.000000223 -0.000001549 25 6 0.000001447 -0.000000186 -0.000000772 26 6 -0.000001423 0.000000277 0.000000185 27 6 -0.000001713 0.000000428 -0.000000330 28 6 -0.000002425 0.000000586 -0.000000338 29 6 -0.000002791 0.000000630 0.000000177 30 6 -0.000002369 0.000000392 0.000000788 31 6 -0.000001729 0.000000291 0.000000733 32 1 -0.000000530 0.000000346 -0.000001413 33 1 -0.000001134 0.000000161 0.000000569 34 1 -0.000000025 0.000000057 -0.000000410 35 1 -0.000000660 -0.000000047 0.000001211 36 1 0.000001816 -0.000000619 0.000001323 37 1 0.000002618 -0.000000688 0.000000528 38 1 0.000003430 -0.000000740 -0.000000299 39 1 0.000001954 -0.000000179 -0.000001744 40 1 0.000001064 -0.000000110 -0.000000843 41 1 -0.000001488 0.000000472 -0.000000811 42 1 -0.000003246 0.000000705 0.000000177 43 1 -0.000002603 0.000000396 0.000001197 44 1 -0.000000297 -0.000000068 0.000000851 45 1 0.000000276 -0.000000083 0.000000252 46 1 -0.000000694 0.000000139 0.000000131 47 1 -0.000000727 0.000000004 0.000000996 48 1 -0.000001374 0.000000213 0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003547 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000490 RMS 0.000000044 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 Trust test= 0.00D+00 RLast= 7.94D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.29227835D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000380 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 3.29416 0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 -0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 -0.00000 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D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-9.807142D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119135 6.732515 2 9 0 -1.803771 10.940496 2.996055 3 9 0 2.389826 9.349991 -0.061228 4 8 0 1.184743 8.320880 4.460771 5 7 0 1.092983 11.284483 4.951490 6 7 0 2.380362 11.051874 5.318090 7 7 0 2.220248 12.969415 4.100026 8 7 0 -0.463667 7.306940 6.529713 9 7 0 3.539811 3.964054 12.103405 10 6 0 3.003850 12.093691 4.783388 11 6 0 1.024064 12.419381 4.223707 12 6 0 0.045832 10.324105 5.215891 13 6 0 0.056654 9.131726 4.223250 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270196 7.079252 3.493594 16 6 0 -1.411892 7.883537 5.839436 17 6 0 -2.157585 7.392677 8.099639 18 6 0 -0.862688 7.023906 7.818928 19 6 0 2.790180 4.486670 11.374267 20 6 0 0.071712 6.376192 8.740875 21 6 0 -0.238647 6.219872 10.101287 22 6 0 0.645793 5.601359 10.966849 23 6 0 1.875802 5.122807 10.486942 24 6 0 2.198798 5.276645 9.130311 25 6 0 1.304632 5.896008 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988596 28 6 0 1.342938 9.736413 0.693249 29 6 0 0.407535 10.602376 0.147272 30 6 0 -0.664470 10.996176 0.941097 31 6 0 -0.760944 10.509902 2.234353 32 1 0 4.070348 12.227336 4.902228 33 1 0 0.090702 12.798655 3.829360 34 1 0 1.032282 7.882793 5.316701 35 1 0 -2.099169 8.953715 4.149172 36 1 0 -2.714833 7.264415 9.016369 37 1 0 -1.179103 6.595642 10.492199 38 1 0 0.396904 5.487937 12.016531 39 1 0 3.148575 4.907460 8.758167 40 1 0 1.552450 6.009482 7.223283 41 1 0 1.997057 8.581103 2.381972 42 1 0 0.521068 10.960455 -0.869284 43 1 0 -1.421841 11.678356 0.572188 44 1 0 -0.907440 10.855144 5.170802 45 1 0 0.181784 9.945577 6.231837 46 1 0 -0.407544 6.442085 3.701684 47 1 0 -2.179268 6.492772 3.644794 48 1 0 -1.228696 7.381413 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669830 4.235445 4.791636 0.000000 5 N 5.390533 3.511871 5.527332 3.005356 0.000000 6 N 6.195256 4.786567 5.642124 3.102068 1.358620 7 N 7.521482 4.639827 5.517701 4.776117 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351855 12.655767 13.353242 9.107037 10.522620 10 C 7.371359 5.257152 5.601360 4.200874 2.081944 11 C 6.333112 3.419194 5.444918 4.108495 1.349967 12 C 3.972755 2.954428 5.855869 2.424920 1.445254 13 C 4.000770 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767842 3.929562 5.584691 2.916127 5.039250 16 C 1.743192 4.193254 7.170870 2.972288 4.316165 17 C 1.712778 6.225655 9.545144 5.027332 5.968516 18 C 2.547732 6.283743 8.836650 4.141417 5.495395 19 C 8.185857 11.530425 12.433131 8.066909 9.504884 20 C 3.980545 7.573194 9.575707 4.831143 6.284406 21 C 4.689026 8.672844 10.953685 6.185118 7.344653 22 C 6.064040 9.901531 11.777622 7.072151 8.287486 23 C 6.766773 10.173404 11.375289 6.857111 8.319873 24 C 6.303004 9.258988 10.055497 5.665710 7.401316 25 C 4.991267 7.934450 9.086666 4.519701 6.333489 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550393 4.080994 1.347045 4.027777 4.537798 29 C 7.772226 3.622122 2.354022 4.941210 4.900573 30 C 6.839014 2.350311 3.611551 4.792171 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287193 6.308306 5.978225 4.876679 3.123476 33 H 6.261985 2.781399 5.684710 4.652533 2.134586 34 H 4.176944 4.772645 5.737396 0.973540 3.421777 35 H 2.827727 2.316083 6.167299 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089029 6.869036 37 H 4.402769 8.686780 11.475997 6.703904 7.605725 38 H 6.756448 10.767653 12.835866 8.107759 9.165112 39 H 7.133432 9.701814 9.904217 5.828866 7.706015 40 H 4.942602 7.310853 8.057561 3.620668 5.761752 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803279 4.510668 2.595920 5.984756 5.857771 43 H 7.264571 2.562312 4.511242 5.760903 5.065349 44 H 3.722410 2.353767 6.364871 3.362122 2.057698 45 H 3.608896 3.924612 6.695733 2.604273 2.064520 46 H 4.261737 4.762674 5.517309 2.577103 5.221341 47 H 3.561547 4.510445 6.540254 3.914635 5.947737 48 H 4.657978 3.647272 4.821305 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856034 6.720894 0.000000 9 N 9.880385 12.119895 7.633397 0.000000 10 C 1.326660 1.359378 6.163304 10.952666 0.000000 11 C 2.215242 1.322381 5.802419 11.828405 2.082995 12 C 2.447473 3.601515 3.330016 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046594 4.215799 14 C 4.649059 5.827250 2.475156 10.053289 5.715104 15 C 5.695356 6.873499 3.149659 10.342604 6.713840 16 C 4.969039 6.487230 1.306935 8.894887 6.191883 17 C 6.459078 8.140168 2.311142 7.761824 7.729002 18 C 5.744222 7.660536 1.378913 6.863048 7.061682 19 C 8.941316 11.189119 6.481600 1.169066 10.067379 20 C 6.237573 8.344117 2.458080 5.399326 7.546452 21 C 7.286043 9.360429 3.740119 4.834659 8.561284 22 C 8.038988 10.194137 4.881402 3.513953 9.270707 23 C 7.881969 10.123270 5.089519 2.593181 9.077238 24 C 6.922373 9.191460 4.239566 3.515750 8.125021 25 C 6.039190 8.263498 2.856004 4.837380 7.312743 26 C 3.643245 4.128040 4.446671 11.409490 4.248030 27 C 3.952119 4.385783 5.226629 11.642116 4.357478 28 C 4.918927 4.777876 6.574989 12.974515 5.004461 29 C 5.552609 4.951068 7.235638 14.029526 5.518918 30 C 5.332183 4.711062 6.699509 13.846437 5.424418 31 C 4.435198 4.291556 5.366327 12.599318 4.814525 32 H 2.100168 2.148739 6.885950 10.973616 1.081388 33 H 3.241929 2.153459 6.144767 12.585958 3.145405 34 H 3.443892 5.363328 2.010191 8.228217 4.680082 35 H 5.082798 5.897934 3.324712 10.952836 6.025154 36 H 7.347321 9.004026 3.354551 7.716394 8.599033 37 H 7.700597 9.645748 4.088898 5.638207 8.961928 38 H 8.930879 11.043920 5.844187 3.493941 10.136593 39 H 7.083650 9.357093 4.875633 3.497670 8.213509 40 H 5.453522 7.657764 2.495829 5.652342 6.713959 41 H 3.856478 4.717924 4.988228 10.872143 4.372495 42 H 6.461341 5.622915 8.310417 15.045035 6.277032 43 H 6.113332 5.232332 7.451140 14.734226 6.123191 44 H 3.296974 3.924173 3.825353 10.739000 4.120956 45 H 2.625371 4.224163 2.732717 9.029411 3.830986 46 H 5.624530 7.047695 2.957849 9.607869 6.689420 47 H 6.661498 7.842824 3.453826 10.519048 7.715660 48 H 5.895607 6.772262 4.157422 11.301406 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910350 2.515285 1.500156 2.483934 17 C 7.100246 4.665224 4.790985 3.907863 4.701207 18 C 6.752526 4.300294 4.268138 3.664742 4.344841 19 C 10.824860 8.918111 8.954650 8.915429 9.236512 20 C 7.604730 5.292655 5.291704 4.925258 5.461591 21 C 8.635641 6.386920 6.566385 6.147952 6.742717 22 C 9.596796 7.465776 7.634574 7.344875 7.855236 23 C 9.653681 7.627993 7.656015 7.542656 7.914032 24 C 8.744909 6.740534 6.597702 6.588672 6.859730 25 C 7.683107 5.526185 5.331795 5.225053 5.556331 26 C 3.246002 2.521869 1.519405 2.531644 3.014471 27 C 3.883238 3.605630 2.533142 3.606132 3.647277 28 C 4.445687 4.741536 3.805401 4.755036 4.661642 29 C 4.505435 5.089123 4.347359 5.119208 5.140531 30 C 3.956285 4.385211 3.843009 4.429214 4.714280 31 C 3.284798 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666405 2.635005 1.925440 2.499081 3.044800 35 H 4.665938 2.759871 2.164427 1.094640 2.151881 36 H 7.970109 5.605944 5.843114 4.944191 5.711594 37 H 8.835376 6.575813 6.874485 6.320230 7.015886 38 H 10.448270 8.352274 8.609774 8.280079 8.829041 39 H 9.027947 7.177379 6.926028 7.062039 7.208186 40 H 7.096721 4.991542 4.581049 4.591885 4.798158 41 H 4.367046 3.856999 2.731054 3.843268 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107951 43 H 4.457036 5.054903 4.690578 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735016 6.606697 5.693984 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723098 3.010712 2.499012 3.714601 1.404093 22 C 5.977690 4.391884 3.769425 2.450901 2.425881 23 C 6.326917 5.207661 4.269872 1.424115 2.806148 24 C 5.537403 4.951560 3.761030 2.451354 2.425935 25 C 4.153571 3.775848 2.485083 3.716283 1.403406 26 C 3.852337 6.212165 5.755862 10.343489 6.781645 27 C 4.873576 7.236566 6.587200 10.638899 7.431945 28 C 6.124172 8.520644 7.937115 11.989098 8.813137 29 C 6.565298 8.951098 8.559979 13.004780 9.582454 30 C 5.851571 8.152258 7.944984 12.773383 9.095205 31 C 4.507566 6.787436 6.584072 11.507730 7.753432 32 H 7.057047 8.507909 7.740651 10.170745 8.059788 33 H 5.518747 7.246700 7.083313 11.545644 8.085256 34 H 2.499448 4.261480 3.254188 7.163656 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937629 37 H 4.833329 2.705002 2.725785 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672603 3.409497 39 H 6.178502 5.896210 4.631603 2.673854 3.409481 40 H 3.770204 4.055316 2.686399 4.591471 2.151778 41 H 4.905262 7.166947 6.337468 9.912357 7.000303 42 H 7.629592 10.017275 9.638269 14.034362 10.657042 43 H 6.491891 8.693152 8.630863 13.643548 9.852466 44 H 3.087392 4.704213 4.657570 9.628750 5.810780 45 H 2.635487 3.934289 3.485103 7.940276 4.364389 46 H 2.767035 4.827865 4.182986 8.539181 5.062359 47 H 2.709160 4.544881 4.408954 9.405563 5.572301 48 H 3.437284 5.731459 5.399260 10.211817 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426961 1.403012 0.000000 25 C 2.414357 2.788826 2.413604 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953351 6.729251 27 C 8.786544 9.710290 9.469292 8.228962 7.124395 28 C 10.167529 11.096466 10.839084 9.581547 8.497250 29 C 10.895243 11.921838 11.793654 10.595614 9.433061 30 C 10.339414 11.460216 11.492284 10.391080 9.145836 31 C 8.975846 10.115790 10.201885 9.148841 7.875293 32 H 9.038101 9.613053 9.299430 8.348143 7.687471 33 H 9.095379 10.151500 10.316424 9.440592 8.298575 34 H 5.222339 6.105612 5.921186 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226575 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873356 3.397385 2.142795 1.084555 41 H 8.376253 9.187215 8.812778 7.516663 6.511049 42 H 11.975129 12.993441 12.840456 11.623784 10.480672 43 H 11.045303 12.216955 12.334992 11.284166 10.008605 44 H 6.800199 7.975522 8.298642 7.513060 6.253807 45 H 5.387976 6.442661 6.650919 5.853923 4.671858 46 H 6.405686 7.389111 7.279690 6.133617 4.911919 47 H 6.747354 7.898613 8.070650 7.123013 5.823594 48 H 7.807942 8.906283 8.912278 7.802883 6.527035 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137270 5.033451 5.599908 6.218224 6.294824 33 H 3.331191 4.159328 4.558575 4.299046 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001685 4.064696 36 H 7.256385 8.307046 9.583872 9.977578 9.129077 37 H 8.385500 9.232231 10.594553 11.206644 10.528679 38 H 10.114414 10.744327 12.131003 12.924276 12.415009 39 H 8.172408 8.265989 9.571939 10.681427 10.616890 40 H 5.888070 6.165052 7.521652 8.513251 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198934 4.239025 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367960 3.681514 4.792438 5.532289 5.331659 47 H 4.013161 4.697799 5.624835 5.984401 5.466739 48 H 2.673780 3.133151 3.901837 4.280964 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780011 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317583 5.221537 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768308 9.359243 8.087268 5.301962 5.188678 37 H 9.148132 9.514225 9.191474 5.773453 6.829423 38 H 11.056752 10.465515 10.980443 7.143302 8.951945 39 H 9.446261 8.324573 9.793603 5.017468 8.071792 40 H 7.105983 7.098508 7.729701 2.723035 5.608295 41 H 3.368773 4.893388 4.849419 3.167186 4.476707 42 H 3.388084 6.892947 5.063738 6.928185 6.006459 43 H 2.136554 7.015324 3.761919 6.552818 4.547226 44 H 2.960303 5.170436 2.563784 3.552277 2.465640 45 H 4.145731 4.700555 3.730984 2.411617 3.244076 46 H 4.338788 7.413632 6.377344 2.599426 3.061066 47 H 4.487574 8.574618 6.704550 3.878336 2.513375 48 H 3.170201 7.589855 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232442 0.000000 38 H 4.673302 2.456501 0.000000 39 H 6.324670 4.958389 4.304135 0.000000 40 H 4.795802 4.300090 4.958077 2.473446 0.000000 41 H 8.243228 8.933411 10.244652 7.448323 5.499927 42 H 11.038926 12.289242 14.000289 11.671775 9.542825 43 H 9.615555 11.148970 13.137812 11.564774 9.231446 44 H 5.563128 6.821614 8.796148 8.043344 5.808973 45 H 4.830387 5.587912 7.306129 6.369208 4.284219 46 H 5.851981 6.835933 8.407985 6.369385 4.053440 47 H 5.453080 6.920828 8.816594 7.552860 5.192771 48 H 6.739347 8.086654 9.892515 8.071561 5.697267 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624386 6.207605 4.699952 0.000000 45 H 4.469728 7.181296 6.132354 1.771868 0.000000 46 H 3.478382 6.493977 6.183937 4.677958 4.361586 47 H 4.837100 6.901370 6.074939 4.793385 4.918254 48 H 3.442177 5.181586 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849307440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000001 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1009. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1009. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2780 2665. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000621 -0.000000407 0.000001526 2 9 -0.000001341 0.000000063 0.000001256 3 9 -0.000002744 0.000000752 -0.000000904 4 8 -0.000000475 0.000000155 -0.000000415 5 7 -0.000000468 0.000000111 -0.000000081 6 7 -0.000000275 0.000000196 -0.000000760 7 7 -0.000001065 0.000000261 -0.000000424 8 7 0.000000642 -0.000000156 0.000000192 9 7 0.000003638 -0.000000524 -0.000001995 10 6 -0.000000519 0.000000262 -0.000000866 11 6 -0.000000923 0.000000222 0.000000036 12 6 -0.000000257 0.000000039 0.000000390 13 6 -0.000000687 0.000000081 0.000000246 14 6 -0.000000456 0.000000028 0.000000740 15 6 -0.000000866 0.000000075 0.000000604 16 6 0.000000260 -0.000000188 0.000000773 17 6 0.000001333 -0.000000441 0.000001110 18 6 0.000001238 -0.000000361 0.000000397 19 6 0.000002740 -0.000000159 -0.000002041 20 6 0.000001765 -0.000000392 -0.000000111 21 6 0.000002460 -0.000000592 0.000000128 22 6 0.000003119 -0.000000677 -0.000000533 23 6 0.000002847 -0.000000543 -0.000000973 24 6 0.000001998 -0.000000303 -0.000000992 25 6 0.000001638 -0.000000262 -0.000000724 26 6 -0.000001389 0.000000332 0.000000205 27 6 -0.000001730 0.000000448 -0.000000377 28 6 -0.000002382 0.000000618 -0.000000366 29 6 -0.000002744 0.000000587 0.000000212 30 6 -0.000002376 0.000000422 0.000000750 31 6 -0.000001764 0.000000283 0.000000786 32 1 -0.000000567 0.000000352 -0.000001388 33 1 -0.000001079 0.000000151 0.000000617 34 1 -0.000000008 0.000000090 -0.000000425 35 1 -0.000000657 -0.000000050 0.000001234 36 1 0.000001813 -0.000000626 0.000001342 37 1 0.000002581 -0.000000662 0.000000519 38 1 0.000003407 -0.000000694 -0.000000438 39 1 0.000001801 -0.000000113 -0.000001761 40 1 0.000001048 -0.000000095 -0.000000889 41 1 -0.000001493 0.000000453 -0.000000786 42 1 -0.000003250 0.000000709 0.000000172 43 1 -0.000002602 0.000000394 0.000001194 44 1 -0.000000321 -0.000000077 0.000000861 45 1 0.000000255 -0.000000105 0.000000198 46 1 -0.000000689 0.000000131 0.000000129 47 1 -0.000000709 0.000000009 0.000000988 48 1 -0.000001370 0.000000203 0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003638 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000568 RMS 0.000000047 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 Trust test= 0.00D+00 RLast= 9.80D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.41693835D-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= 1.66728372D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000397 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 -0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 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A40 2.13953 0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 -0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A43 2.10245 0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 -0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13763 D12 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D13 0.12438 0.00000 0.00000 0.00000 0.00000 0.12438 D14 -1.35391 0.00000 0.00000 -0.00000 -0.00000 -1.35391 D15 2.79310 0.00000 0.00000 -0.00000 -0.00000 2.79310 D16 0.75411 -0.00000 0.00000 -0.00000 -0.00000 0.75410 D17 1.65460 0.00000 0.00000 -0.00000 -0.00000 1.65460 D18 -0.48157 0.00000 0.00000 -0.00000 -0.00000 -0.48158 D19 -2.52057 -0.00000 0.00000 -0.00000 -0.00000 -2.52057 D20 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D21 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D22 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D23 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D24 0.00897 0.00000 0.00000 0.00000 0.00000 0.00897 D25 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D26 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D27 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D28 0.00824 -0.00000 0.00000 -0.00000 -0.00000 0.00824 D29 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D30 1.21866 -0.00000 0.00000 -0.00000 -0.00000 1.21866 D31 -2.95184 -0.00000 0.00000 -0.00000 -0.00000 -2.95184 D32 -0.83302 0.00000 0.00000 -0.00000 -0.00000 -0.83302 D33 -2.95926 -0.00000 0.00000 -0.00000 -0.00000 -2.95926 D34 -0.84658 -0.00000 0.00000 -0.00000 -0.00000 -0.84658 D35 1.27224 0.00000 0.00000 -0.00000 -0.00000 1.27224 D36 -0.87873 -0.00000 0.00000 -0.00000 -0.00000 -0.87873 D37 1.23395 -0.00000 0.00000 -0.00000 -0.00000 1.23395 D38 -2.93041 0.00000 0.00000 -0.00000 -0.00000 -2.93041 D39 -0.99108 -0.00000 0.00000 -0.00000 -0.00000 -0.99108 D40 1.14850 -0.00000 0.00000 -0.00000 -0.00000 1.14849 D41 -3.07705 -0.00000 0.00000 -0.00000 -0.00000 -3.07705 D42 -3.09853 -0.00000 0.00000 -0.00000 -0.00000 -3.09853 D43 -0.95895 -0.00000 0.00000 -0.00000 -0.00000 -0.95895 D44 1.09869 -0.00000 0.00000 -0.00000 -0.00000 1.09869 D45 1.06549 -0.00000 0.00000 -0.00000 -0.00000 1.06548 D46 -3.07812 -0.00000 0.00000 -0.00000 -0.00000 -3.07812 D47 -1.02049 -0.00000 0.00000 -0.00000 -0.00000 -1.02049 D48 0.01566 -0.00000 0.00000 -0.00000 -0.00000 0.01566 D49 -3.09956 -0.00000 0.00000 -0.00000 -0.00000 -3.09956 D50 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 D51 -1.01524 -0.00000 0.00000 -0.00000 -0.00000 -1.01524 D52 -2.07864 -0.00000 0.00000 -0.00000 -0.00000 -2.07864 D53 1.08932 -0.00000 0.00000 -0.00000 -0.00000 1.08932 D54 1.02079 -0.00000 0.00000 0.00000 0.00000 1.02079 D55 3.11785 -0.00000 0.00000 0.00000 0.00000 3.11785 D56 -1.07039 -0.00000 0.00000 0.00000 0.00000 -1.07039 D57 -1.11987 0.00000 0.00000 0.00000 0.00000 -1.11987 D58 0.97719 0.00000 0.00000 0.00000 0.00000 0.97719 D59 3.07214 0.00000 0.00000 0.00000 0.00000 3.07214 D60 3.09148 -0.00000 0.00000 0.00000 0.00000 3.09148 D61 -1.09465 0.00000 0.00000 0.00000 0.00000 -1.09465 D62 1.00030 0.00000 0.00000 0.00000 0.00000 1.00030 D63 2.27947 -0.00000 0.00000 -0.00000 -0.00000 2.27946 D64 -0.86686 -0.00000 0.00000 -0.00000 -0.00000 -0.86686 D65 -1.85464 0.00000 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0.00000 0.00000 0.00000 0.00313 D84 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D85 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D86 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D87 -3.12735 -0.00000 0.00000 -0.00000 -0.00000 -3.12735 D88 0.00890 -0.00000 0.00000 -0.00000 -0.00000 0.00890 D89 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00416 -0.00000 0.00000 0.00000 0.00000 0.00416 D92 -3.13587 0.00000 0.00000 0.00000 0.00000 -3.13587 D93 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D94 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D95 -0.00182 -0.00000 0.00000 -0.00000 -0.00000 -0.00182 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D100 0.00433 0.00000 0.00000 0.00000 0.00000 0.00433 D101 -3.12288 0.00000 0.00000 0.00000 0.00000 -3.12288 D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.076854D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119138 6.732517 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389830 9.349992 -0.061224 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092980 11.284485 4.951488 6 7 0 2.380359 11.051877 5.318092 7 7 0 2.220247 12.969416 4.100023 8 7 0 -0.463666 7.306940 6.529714 9 7 0 3.539809 3.964045 12.103399 10 6 0 3.003848 12.093694 4.783390 11 6 0 1.024063 12.419382 4.223704 12 6 0 0.045829 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223251 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270194 7.079251 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392681 8.099642 18 6 0 -0.862687 7.023908 7.818929 19 6 0 2.790178 4.486663 11.374264 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645795 5.601359 10.966850 23 6 0 1.875801 5.122803 10.486941 24 6 0 2.198796 5.276639 9.130309 25 6 0 1.304630 5.896005 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251477 1.988598 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760945 10.509900 2.234351 32 1 0 4.070345 12.227340 4.902232 33 1 0 0.090702 12.798655 3.829354 34 1 0 1.032283 7.882798 5.316704 35 1 0 -2.099169 8.953714 4.149173 36 1 0 -2.714831 7.264420 9.016372 37 1 0 -1.179098 6.595649 10.492202 38 1 0 0.396908 5.487939 12.016531 39 1 0 3.148570 4.907450 8.758163 40 1 0 1.552447 6.009477 7.223281 41 1 0 1.997060 8.581106 2.381976 42 1 0 0.521071 10.960453 -0.869284 43 1 0 -1.421842 11.678351 0.572184 44 1 0 -0.907443 10.855146 5.170800 45 1 0 0.181780 9.945581 6.231837 46 1 0 -0.407541 6.442086 3.701686 47 1 0 -2.179266 6.492770 3.644796 48 1 0 -1.228694 7.381411 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791635 0.000000 5 N 5.390531 3.511874 5.527330 3.005355 0.000000 6 N 6.195252 4.786570 5.642123 3.102067 1.358620 7 N 7.521481 4.639832 5.517696 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353237 9.107036 10.522625 10 C 7.371356 5.257156 5.601357 4.200872 2.081944 11 C 6.333111 3.419198 5.444913 4.108493 1.349967 12 C 3.972753 2.954429 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193254 7.170871 2.972288 4.316165 17 C 1.712778 6.225655 9.545144 5.027331 5.968515 18 C 2.547732 6.283744 8.836649 4.141416 5.495396 19 C 8.185856 11.530427 12.433127 8.066908 9.504889 20 C 3.980545 7.573195 9.575705 4.831142 6.284408 21 C 4.689027 8.672846 10.953683 6.185117 7.344654 22 C 6.064040 9.901533 11.777620 7.072149 8.287489 23 C 6.766772 10.173407 11.375286 6.857110 8.319878 24 C 6.303004 9.258991 10.055495 5.665711 7.401323 25 C 4.991266 7.934452 9.086665 4.519701 6.333494 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537796 29 C 7.772226 3.622122 2.354022 4.941210 4.900572 30 C 6.839014 2.350310 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287190 6.308311 5.978224 4.876678 3.123476 33 H 6.261986 2.781403 5.684704 4.652532 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827726 2.316082 6.167300 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089028 6.869034 37 H 4.402769 8.686781 11.475995 6.703902 7.605724 38 H 6.756448 10.767656 12.835863 8.107757 9.165113 39 H 7.133432 9.701817 9.904214 5.828868 7.706023 40 H 4.942601 7.310855 8.057560 3.620670 5.761759 41 H 6.559473 4.515543 2.591270 2.246993 3.837710 42 H 8.803280 4.510667 2.595920 5.984756 5.857770 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722409 2.353769 6.364870 3.362122 2.057698 45 H 3.608893 3.924613 6.695732 2.604274 2.064520 46 H 4.261738 4.762672 5.517310 2.577103 5.221341 47 H 3.561549 4.510442 6.540255 3.914635 5.947736 48 H 4.657980 3.647269 4.821307 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880388 12.119900 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952670 0.000000 11 C 2.215242 1.322381 5.802421 11.828411 2.082996 12 C 2.447473 3.601515 3.330018 10.004803 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342600 6.713839 16 C 4.969038 6.487230 1.306935 8.894886 6.191882 17 C 6.459075 8.140167 2.311142 7.761823 7.728998 18 C 5.744221 7.660536 1.378913 6.863047 7.061680 19 C 8.941320 11.189124 6.481599 1.169066 10.067382 20 C 6.237573 8.344118 2.458080 5.399325 7.546452 21 C 7.286041 9.360429 3.740119 4.834659 8.561282 22 C 8.038987 10.194139 4.881402 3.513952 9.270707 23 C 7.881972 10.123275 5.089519 2.593180 9.077241 24 C 6.922379 9.191466 4.239566 3.515748 8.125026 25 C 6.039194 8.263503 2.856004 4.837378 7.312747 26 C 3.643246 4.128039 4.446671 11.409490 4.248030 27 C 3.952118 4.385780 5.226629 11.642113 4.357476 28 C 4.918926 4.777873 6.574989 12.974512 5.004459 29 C 5.552609 4.951066 7.235638 14.029524 5.518918 30 C 5.332184 4.711062 6.699509 13.846437 5.424420 31 C 4.435199 4.291557 5.366327 12.599318 4.814527 32 H 2.100168 2.148739 6.885949 10.973619 1.081388 33 H 3.241929 2.153459 6.144770 12.585964 3.145405 34 H 3.443890 5.363326 2.010191 8.228216 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347317 9.004025 3.354551 7.716394 8.599030 37 H 7.700592 9.645745 4.088898 5.638207 8.961924 38 H 8.930878 11.043920 5.844187 3.493941 10.136591 39 H 7.083659 9.357101 4.875632 3.497669 8.213517 40 H 5.453529 7.657770 2.495828 5.652341 6.713965 41 H 3.856476 4.717920 4.988227 10.872139 4.372492 42 H 6.461341 5.622913 8.310417 15.045033 6.277032 43 H 6.113334 5.232334 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825356 10.739006 4.120956 45 H 2.625370 4.224163 2.732720 9.029417 3.830986 46 H 5.624530 7.047694 2.957848 9.607863 6.689420 47 H 6.661498 7.842824 3.453825 10.519042 7.715660 48 H 5.895607 6.772261 4.157422 11.301401 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100246 4.665223 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824865 8.918115 8.954651 8.915427 9.236507 20 C 7.604732 5.292658 5.291704 4.925257 5.461590 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596799 7.465778 7.634574 7.344874 7.855235 23 C 9.653686 7.627997 7.656016 7.542655 7.914029 24 C 8.744916 6.740540 6.597704 6.588671 6.859726 25 C 7.683112 5.526190 5.331796 5.225053 5.556328 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883234 3.605629 2.533142 3.606132 3.647279 28 C 4.445683 4.741535 3.805401 4.755037 4.661643 29 C 4.505432 5.089122 4.347359 5.119209 5.140531 30 C 3.956284 4.385210 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605942 5.843113 4.944191 5.711595 37 H 8.835375 6.575813 6.874484 6.320230 7.015887 38 H 10.448272 8.352275 8.609773 8.280079 8.829040 39 H 9.027955 7.177387 6.926031 7.062038 7.208181 40 H 7.096727 4.991548 4.581051 4.591884 4.798153 41 H 4.367041 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136786 5.430822 6.169834 6.107951 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806147 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775847 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343489 6.781645 27 C 4.873576 7.236566 6.587199 10.638897 7.431944 28 C 6.124172 8.520644 7.937114 11.989095 8.813136 29 C 6.565298 8.951098 8.559978 13.004778 9.582454 30 C 5.851571 8.152259 7.944985 12.773383 9.095205 31 C 4.507566 6.787436 6.584073 11.507731 7.753433 32 H 7.057045 8.507904 7.740648 10.170747 8.059787 33 H 5.518749 7.246702 7.083316 11.545650 8.085259 34 H 2.499448 4.261478 3.254187 7.163655 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937629 37 H 4.833329 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896209 4.631602 2.673853 3.409481 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912353 7.000301 42 H 7.629593 10.017275 9.638269 14.034360 10.657042 43 H 6.491892 8.693152 8.630864 13.643548 9.852467 44 H 3.087394 4.704214 4.657573 9.628756 5.810784 45 H 2.635487 3.934287 3.485104 7.940282 4.364392 46 H 2.767035 4.827866 4.182985 8.539176 5.062357 47 H 2.709160 4.544883 4.408954 9.405558 5.572300 48 H 3.437284 5.731460 5.399260 10.211813 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126252 9.080036 7.953351 6.729251 27 C 8.786543 9.710289 9.469291 8.228961 7.124394 28 C 10.167528 11.096464 10.839082 9.581546 8.497249 29 C 10.895242 11.921837 11.793653 10.595613 9.433061 30 C 10.339414 11.460216 11.492285 10.391081 9.145836 31 C 8.975846 10.115791 10.201886 9.148843 7.875295 32 H 9.038098 9.613051 9.299432 8.348148 7.687474 33 H 9.095382 10.151504 10.316430 9.440598 8.298581 34 H 5.222338 6.105610 5.921185 4.764073 3.572307 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376251 9.187212 8.812776 7.516661 6.511047 42 H 11.975128 12.993440 12.840455 11.623784 10.480672 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800202 7.975526 8.298648 7.513067 6.253813 45 H 5.387977 6.442664 6.650925 5.853931 4.671865 46 H 6.405685 7.389109 7.279686 6.133612 4.911915 47 H 6.747354 7.898611 8.070646 7.123009 5.823590 48 H 7.807942 8.906281 8.912275 7.802880 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446142 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137271 5.033450 5.599907 6.218225 6.294827 33 H 3.331189 4.159324 4.558570 4.299042 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940054 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385499 9.232230 10.594552 11.206643 10.528680 38 H 10.114413 10.744325 12.131002 12.924276 12.415009 39 H 8.172410 8.265989 9.571938 10.681427 10.616891 40 H 5.888071 6.165052 7.521652 8.513251 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367960 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673780 3.133152 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317580 5.221536 0.000000 35 H 2.806974 7.024716 4.436371 3.509413 0.000000 36 H 7.768308 9.359238 8.087269 5.301961 5.188678 37 H 9.148132 9.514219 9.191475 5.773450 6.829423 38 H 11.056752 10.465511 10.980446 7.143300 8.951946 39 H 9.446263 8.324581 9.793611 5.017470 8.071791 40 H 7.105984 7.098514 7.729707 2.723038 5.608295 41 H 3.368773 4.893386 4.849414 3.167185 4.476708 42 H 3.388084 6.892948 5.063734 6.928185 6.006461 43 H 2.136554 7.015328 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563785 3.552278 2.465639 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338788 7.413632 6.377344 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170200 7.589856 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933409 10.244649 7.448321 5.499927 42 H 11.038927 12.289241 14.000288 11.671775 9.542825 43 H 9.615556 11.148971 13.137814 11.564775 9.231447 44 H 5.563128 6.821615 8.796152 8.043351 5.808980 45 H 4.830385 5.587911 7.306131 6.369217 4.284227 46 H 5.851982 6.835933 8.407983 6.369379 4.053435 47 H 5.453082 6.920830 8.816593 7.552854 5.192765 48 H 6.739348 8.086655 9.892514 8.071556 5.697263 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469728 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793385 4.918254 48 H 3.442179 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849911975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 0.000001 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2911 2740. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2384 73. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000714 -0.000000387 0.000001522 2 9 -0.000001467 0.000000170 0.000001378 3 9 -0.000002774 0.000000796 -0.000000874 4 8 -0.000000459 0.000000202 -0.000000466 5 7 -0.000000454 0.000000073 -0.000000014 6 7 -0.000000198 0.000000166 -0.000000670 7 7 -0.000000899 0.000000318 -0.000000414 8 7 0.000000641 -0.000000218 0.000000279 9 7 0.000003511 -0.000000445 -0.000002095 10 6 -0.000000730 0.000000292 -0.000000936 11 6 -0.000000862 0.000000196 0.000000127 12 6 -0.000000257 -0.000000049 0.000000266 13 6 -0.000000589 0.000000141 0.000000155 14 6 -0.000000516 -0.000000049 0.000000753 15 6 -0.000000808 0.000000112 0.000000635 16 6 0.000000134 -0.000000127 0.000000746 17 6 0.000001337 -0.000000498 0.000001042 18 6 0.000001210 -0.000000313 0.000000439 19 6 0.000003314 -0.000000553 -0.000001502 20 6 0.000001794 -0.000000379 -0.000000135 21 6 0.000002386 -0.000000546 0.000000063 22 6 0.000002950 -0.000000602 -0.000000472 23 6 0.000002655 -0.000000385 -0.000001197 24 6 0.000001984 -0.000000242 -0.000001246 25 6 0.000001633 -0.000000278 -0.000000769 26 6 -0.000001326 0.000000193 0.000000205 27 6 -0.000001732 0.000000463 -0.000000381 28 6 -0.000002416 0.000000572 -0.000000335 29 6 -0.000002683 0.000000566 0.000000175 30 6 -0.000002363 0.000000423 0.000000702 31 6 -0.000001650 0.000000235 0.000000723 32 1 -0.000000564 0.000000344 -0.000001421 33 1 -0.000001196 0.000000179 0.000000539 34 1 -0.000000038 0.000000050 -0.000000388 35 1 -0.000000687 -0.000000036 0.000001218 36 1 0.000001827 -0.000000626 0.000001334 37 1 0.000002545 -0.000000653 0.000000524 38 1 0.000003388 -0.000000711 -0.000000343 39 1 0.000001885 -0.000000140 -0.000001765 40 1 0.000001031 -0.000000090 -0.000000867 41 1 -0.000001508 0.000000487 -0.000000809 42 1 -0.000003258 0.000000706 0.000000190 43 1 -0.000002634 0.000000416 0.000001195 44 1 -0.000000343 -0.000000036 0.000000852 45 1 0.000000277 -0.000000091 0.000000278 46 1 -0.000000690 0.000000139 0.000000135 47 1 -0.000000742 -0.000000004 0.000001003 48 1 -0.000001373 0.000000218 0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003511 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000023 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 2.55D-11 DEPred=-1.08D-12 R=-2.36D+01 Trust test=-2.36D+01 RLast= 9.79D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-5.19699735D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000320 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 -0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 -0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 -0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 0.00000 0.00000 -0.00000 -0.00000 1.92616 A23 1.86419 -0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 -0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 -0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 -0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 -0.00000 0.00000 -0.00000 -0.00000 1.98707 A40 2.13953 0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 0.00000 0.00000 -0.00000 -0.00000 2.10245 A44 2.24841 -0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 -0.00000 0.00000 0.00000 0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 -0.00000 0.00000 -0.00000 -0.00000 2.09630 A58 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A59 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08829 A60 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A64 2.08014 -0.00000 0.00000 -0.00000 -0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A68 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A77 2.12065 -0.00000 0.00000 0.00000 0.00000 2.12065 A78 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A79 2.12053 0.00000 0.00000 0.00000 0.00000 2.12053 A80 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A81 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A82 2.05418 -0.00000 0.00000 -0.00000 -0.00000 2.05418 A83 2.15122 -0.00000 0.00000 0.00000 0.00000 2.15122 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12077 -0.00000 0.00000 -0.00000 -0.00000 -3.12078 D5 1.21597 -0.00000 0.00000 0.00000 0.00000 1.21597 D6 -0.88240 0.00000 0.00000 0.00000 0.00000 -0.88239 D7 -2.97685 0.00000 0.00000 0.00000 0.00000 -2.97685 D8 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D9 3.04117 -0.00000 0.00000 -0.00000 -0.00000 3.04117 D10 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D11 -3.13763 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-0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.638968D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119137 6.732516 2 9 0 -1.803772 10.940496 2.996054 3 9 0 2.389827 9.349992 -0.061227 4 8 0 1.184742 8.320881 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051874 5.318092 7 7 0 2.220248 12.969415 4.100026 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539811 3.964053 12.103403 10 6 0 3.003850 12.093692 4.783390 11 6 0 1.024064 12.419381 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270195 7.079252 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157584 7.392679 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790180 4.486669 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219872 10.101287 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875802 5.122807 10.486942 24 6 0 2.198798 5.276644 9.130310 25 6 0 1.304631 5.896008 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251476 1.988597 28 6 0 1.342939 9.736414 0.693250 29 6 0 0.407535 10.602376 0.147272 30 6 0 -0.664470 10.996175 0.941097 31 6 0 -0.760944 10.509901 2.234352 32 1 0 4.070347 12.227337 4.902230 33 1 0 0.090702 12.798654 3.829359 34 1 0 1.032282 7.882794 5.316702 35 1 0 -2.099169 8.953715 4.149172 36 1 0 -2.714832 7.264417 9.016370 37 1 0 -1.179102 6.595643 10.492200 38 1 0 0.396905 5.487937 12.016531 39 1 0 3.148574 4.907459 8.758166 40 1 0 1.552449 6.009482 7.223282 41 1 0 1.997058 8.581104 2.381972 42 1 0 0.521069 10.960455 -0.869284 43 1 0 -1.421841 11.678355 0.572187 44 1 0 -0.907440 10.855144 5.170802 45 1 0 0.181783 9.945577 6.231837 46 1 0 -0.407543 6.442085 3.701685 47 1 0 -2.179267 6.492771 3.644794 48 1 0 -1.228695 7.381412 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390531 3.511871 5.527332 3.005356 0.000000 6 N 6.195254 4.786568 5.642124 3.102068 1.358620 7 N 7.521481 4.639828 5.517700 4.776116 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655766 13.353240 9.107036 10.522620 10 C 7.371357 5.257153 5.601359 4.200873 2.081944 11 C 6.333110 3.419194 5.444917 4.108494 1.349967 12 C 3.972753 2.954428 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767843 3.929562 5.584691 2.916127 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316165 17 C 1.712778 6.225654 9.545144 5.027332 5.968515 18 C 2.547732 6.283743 8.836650 4.141416 5.495395 19 C 8.185857 11.530425 12.433129 8.066908 9.504883 20 C 3.980545 7.573194 9.575706 4.831142 6.284405 21 C 4.689027 8.672845 10.953685 6.185118 7.344653 22 C 6.064040 9.901532 11.777621 7.072150 8.287486 23 C 6.766773 10.173404 11.375288 6.857110 8.319873 24 C 6.303004 9.258989 10.055496 5.665710 7.401317 25 C 4.991267 7.934450 9.086666 4.519700 6.333489 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550393 4.080994 1.347045 4.027777 4.537798 29 C 7.772225 3.622122 2.354021 4.941210 4.900573 30 C 6.839013 2.350311 3.611551 4.792171 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287191 6.308307 5.978225 4.876679 3.123476 33 H 6.261984 2.781399 5.684708 4.652533 2.134586 34 H 4.176943 4.772645 5.737396 0.973540 3.421777 35 H 2.827727 2.316083 6.167299 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089029 6.869034 37 H 4.402769 8.686780 11.475997 6.703904 7.605725 38 H 6.756448 10.767654 12.835865 8.107759 9.165112 39 H 7.133432 9.701814 9.904216 5.828866 7.706015 40 H 4.942602 7.310853 8.057561 3.620668 5.761752 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803279 4.510668 2.595920 5.984756 5.857771 43 H 7.264571 2.562312 4.511242 5.760903 5.065350 44 H 3.722409 2.353767 6.364871 3.362122 2.057698 45 H 3.608894 3.924612 6.695733 2.604273 2.064520 46 H 4.261738 4.762674 5.517310 2.577103 5.221341 47 H 3.561548 4.510445 6.540254 3.914635 5.947737 48 H 4.657979 3.647272 4.821306 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856034 6.720894 0.000000 9 N 9.880383 12.119894 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952665 0.000000 11 C 2.215242 1.322381 5.802419 11.828405 2.082995 12 C 2.447473 3.601515 3.330016 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695356 6.873499 3.149658 10.342603 6.713840 16 C 4.969039 6.487229 1.306935 8.894886 6.191883 17 C 6.459076 8.140167 2.311142 7.761824 7.729000 18 C 5.744221 7.660536 1.378913 6.863048 7.061681 19 C 8.941315 11.189118 6.481600 1.169066 10.067378 20 C 6.237572 8.344116 2.458080 5.399326 7.546451 21 C 7.286042 9.360429 3.740119 4.834659 8.561283 22 C 8.038986 10.194137 4.881402 3.513952 9.270706 23 C 7.881968 10.123270 5.089519 2.593180 9.077237 24 C 6.922373 9.191460 4.239566 3.515749 8.125020 25 C 6.039189 8.263498 2.856004 4.837379 7.312743 26 C 3.643246 4.128040 4.446671 11.409489 4.248030 27 C 3.952119 4.385783 5.226629 11.642115 4.357478 28 C 4.918927 4.777876 6.574989 12.974513 5.004461 29 C 5.552609 4.951067 7.235638 14.029524 5.518918 30 C 5.332184 4.711062 6.699509 13.846436 5.424419 31 C 4.435198 4.291556 5.366327 12.599317 4.814526 32 H 2.100168 2.148738 6.885949 10.973615 1.081388 33 H 3.241929 2.153459 6.144768 12.585958 3.145405 34 H 3.443892 5.363328 2.010191 8.228216 4.680082 35 H 5.082798 5.897935 3.324712 10.952835 6.025154 36 H 7.347318 9.004024 3.354551 7.716394 8.599031 37 H 7.700595 9.645747 4.088898 5.638207 8.961927 38 H 8.930878 11.043919 5.844187 3.493941 10.136591 39 H 7.083650 9.357093 4.875633 3.497670 8.213509 40 H 5.453523 7.657765 2.495828 5.652341 6.713959 41 H 3.856478 4.717923 4.988228 10.872141 4.372494 42 H 6.461342 5.622914 8.310417 15.045034 6.277033 43 H 6.113333 5.232332 7.451140 14.734225 6.123192 44 H 3.296974 3.924174 3.825354 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047695 2.957848 9.607867 6.689420 47 H 6.661498 7.842824 3.453825 10.519046 7.715660 48 H 5.895607 6.772262 4.157422 11.301404 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790985 3.907863 4.701208 18 C 6.752526 4.300294 4.268137 3.664742 4.344841 19 C 10.824859 8.918110 8.954650 8.915428 9.236510 20 C 7.604730 5.292655 5.291704 4.925258 5.461590 21 C 8.635641 6.386920 6.566385 6.147953 6.742717 22 C 9.596796 7.465776 7.634573 7.344875 7.855236 23 C 9.653681 7.627993 7.656015 7.542655 7.914031 24 C 8.744909 6.740535 6.597702 6.588671 6.859728 25 C 7.683107 5.526185 5.331795 5.225053 5.556330 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883237 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741536 3.805401 4.755037 4.661642 29 C 4.505434 5.089123 4.347359 5.119208 5.140531 30 C 3.956285 4.385211 3.843009 4.429215 4.714280 31 C 3.284798 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970108 5.605942 5.843113 4.944191 5.711595 37 H 8.835376 6.575814 6.874485 6.320231 7.015886 38 H 10.448270 8.352274 8.609773 8.280079 8.829040 39 H 9.027947 7.177380 6.926028 7.062039 7.208184 40 H 7.096721 4.991543 4.581049 4.591885 4.798156 41 H 4.367044 3.856999 2.731054 3.843268 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107951 43 H 4.457036 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735016 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424115 2.806148 24 C 5.537403 4.951561 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638898 7.431944 28 C 6.124172 8.520644 7.937114 11.989096 8.813137 29 C 6.565298 8.951098 8.559979 13.004779 9.582454 30 C 5.851571 8.152258 7.944985 12.773382 9.095205 31 C 4.507566 6.787435 6.584072 11.507729 7.753432 32 H 7.057046 8.507907 7.740650 10.170743 8.059787 33 H 5.518748 7.246700 7.083314 11.545644 8.085256 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695620 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705002 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631603 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912355 7.000303 42 H 7.629593 10.017275 9.638269 14.034360 10.657042 43 H 6.491891 8.693152 8.630864 13.643547 9.852467 44 H 3.087392 4.704213 4.657570 9.628751 5.810781 45 H 2.635486 3.934287 3.485103 7.940276 4.364390 46 H 2.767035 4.827865 4.182985 8.539179 5.062358 47 H 2.709160 4.544882 4.408954 9.405561 5.572301 48 H 3.437284 5.731459 5.399260 10.211815 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729250 27 C 8.786544 9.710290 9.469292 8.228961 7.124394 28 C 10.167529 11.096465 10.839083 9.581546 8.497250 29 C 10.895243 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391080 9.145836 31 C 8.975846 10.115790 10.201885 9.148841 7.875293 32 H 9.038100 9.613051 9.299429 8.348142 7.687470 33 H 9.095380 10.151500 10.316425 9.440592 8.298576 34 H 5.222339 6.105611 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084834 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376253 9.187214 8.812777 7.516662 6.511048 42 H 11.975129 12.993441 12.840455 11.623784 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800200 7.975523 8.298643 7.513061 6.253808 45 H 5.387976 6.442661 6.650919 5.853924 4.671859 46 H 6.405686 7.389110 7.279688 6.133615 4.911918 47 H 6.747354 7.898612 8.070649 7.123012 5.823593 48 H 7.807942 8.906282 8.912277 7.802882 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137270 5.033451 5.599908 6.218224 6.294825 33 H 3.331190 4.159327 4.558574 4.299045 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256384 8.307046 9.583872 9.977577 9.129077 37 H 8.385500 9.232231 10.594553 11.206644 10.528680 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172408 8.265988 9.571938 10.681426 10.616889 40 H 5.888070 6.165052 7.521652 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367960 3.681515 4.792439 5.532290 5.331660 47 H 4.013161 4.697799 5.624835 5.984402 5.466739 48 H 2.673780 3.133151 3.901837 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780011 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317582 5.221537 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768308 9.359240 8.087267 5.301962 5.188678 37 H 9.148132 9.514223 9.191474 5.773453 6.829424 38 H 11.056752 10.465513 10.980443 7.143301 8.951946 39 H 9.446261 8.324573 9.793604 5.017468 8.071791 40 H 7.105983 7.098508 7.729701 2.723035 5.608295 41 H 3.368773 4.893387 4.849417 3.167186 4.476707 42 H 3.388084 6.892948 5.063737 6.928185 6.006459 43 H 2.136554 7.015325 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244076 46 H 4.338789 7.413632 6.377344 2.599426 3.061066 47 H 4.487574 8.574617 6.704550 3.878335 2.513375 48 H 3.170201 7.589855 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448322 5.499927 42 H 11.038926 12.289242 14.000289 11.671774 9.542825 43 H 9.615555 11.148970 13.137813 11.564773 9.231446 44 H 5.563127 6.821615 8.796149 8.043345 5.808974 45 H 4.830385 5.587912 7.306129 6.369209 4.284220 46 H 5.851981 6.835932 8.407984 6.369383 4.053438 47 H 5.453081 6.920829 8.816594 7.552859 5.192769 48 H 6.739347 8.086655 9.892515 8.071559 5.697265 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469728 7.181296 6.132355 1.771868 0.000000 46 H 3.478383 6.493977 6.183937 4.677958 4.361586 47 H 4.837101 6.901370 6.074939 4.793385 4.918254 48 H 3.442177 5.181586 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849953628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2610 502. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2845 1496. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000624 -0.000000413 0.000001537 2 9 -0.000001359 0.000000069 0.000001263 3 9 -0.000002742 0.000000749 -0.000000904 4 8 -0.000000473 0.000000157 -0.000000426 5 7 -0.000000460 0.000000107 -0.000000083 6 7 -0.000000278 0.000000223 -0.000000774 7 7 -0.000001029 0.000000256 -0.000000419 8 7 0.000000691 -0.000000177 0.000000216 9 7 0.000003579 -0.000000481 -0.000002056 10 6 -0.000000532 0.000000255 -0.000000866 11 6 -0.000000955 0.000000226 0.000000032 12 6 -0.000000268 0.000000045 0.000000410 13 6 -0.000000701 0.000000086 0.000000247 14 6 -0.000000443 0.000000024 0.000000719 15 6 -0.000000870 0.000000071 0.000000600 16 6 0.000000221 -0.000000180 0.000000794 17 6 0.000001366 -0.000000444 0.000001079 18 6 0.000001217 -0.000000369 0.000000443 19 6 0.000003057 -0.000000382 -0.000001724 20 6 0.000001767 -0.000000382 -0.000000169 21 6 0.000002395 -0.000000545 0.000000065 22 6 0.000002963 -0.000000620 -0.000000461 23 6 0.000002755 -0.000000480 -0.000001069 24 6 0.000002026 -0.000000272 -0.000001186 25 6 0.000001569 -0.000000220 -0.000000760 26 6 -0.000001390 0.000000328 0.000000212 27 6 -0.000001753 0.000000466 -0.000000378 28 6 -0.000002381 0.000000625 -0.000000376 29 6 -0.000002715 0.000000564 0.000000214 30 6 -0.000002400 0.000000439 0.000000756 31 6 -0.000001725 0.000000266 0.000000774 32 1 -0.000000563 0.000000354 -0.000001387 33 1 -0.000001070 0.000000144 0.000000627 34 1 -0.000000006 0.000000084 -0.000000411 35 1 -0.000000658 -0.000000048 0.000001234 36 1 0.000001819 -0.000000627 0.000001345 37 1 0.000002599 -0.000000670 0.000000513 38 1 0.000003401 -0.000000702 -0.000000386 39 1 0.000001852 -0.000000136 -0.000001768 40 1 0.000001046 -0.000000099 -0.000000866 41 1 -0.000001490 0.000000448 -0.000000787 42 1 -0.000003256 0.000000713 0.000000169 43 1 -0.000002602 0.000000392 0.000001198 44 1 -0.000000309 -0.000000083 0.000000860 45 1 0.000000251 -0.000000106 0.000000187 46 1 -0.000000689 0.000000129 0.000000128 47 1 -0.000000706 0.000000011 0.000000989 48 1 -0.000001372 0.000000204 0.000000646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003579 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000019 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 Trust test= 0.00D+00 RLast= 8.49D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-4.15540975D-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= 1.66728371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000320 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.953863D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732518 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389830 9.349993 -0.061224 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092980 11.284485 4.951489 6 7 0 2.380359 11.051877 5.318093 7 7 0 2.220248 12.969416 4.100024 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539810 3.964046 12.103399 10 6 0 3.003848 12.093693 4.783390 11 6 0 1.024063 12.419382 4.223703 12 6 0 0.045828 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223251 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270194 7.079251 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392682 8.099642 18 6 0 -0.862688 7.023908 7.818929 19 6 0 2.790179 4.486664 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645796 5.601359 10.966849 23 6 0 1.875801 5.122804 10.486940 24 6 0 2.198796 5.276640 9.130308 25 6 0 1.304630 5.896005 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988598 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509899 2.234351 32 1 0 4.070345 12.227339 4.902233 33 1 0 0.090702 12.798654 3.829354 34 1 0 1.032282 7.882797 5.316704 35 1 0 -2.099169 8.953714 4.149173 36 1 0 -2.714831 7.264420 9.016372 37 1 0 -1.179098 6.595648 10.492202 38 1 0 0.396908 5.487939 12.016531 39 1 0 3.148570 4.907451 8.758163 40 1 0 1.552447 6.009478 7.223281 41 1 0 1.997060 8.581106 2.381976 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421842 11.678351 0.572184 44 1 0 -0.907443 10.855146 5.170799 45 1 0 0.181780 9.945581 6.231837 46 1 0 -0.407542 6.442086 3.701687 47 1 0 -2.179266 6.492770 3.644796 48 1 0 -1.228694 7.381411 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390530 3.511874 5.527329 3.005355 0.000000 6 N 6.195252 4.786571 5.642123 3.102067 1.358620 7 N 7.521480 4.639833 5.517695 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353236 9.107035 10.522624 10 C 7.371356 5.257157 5.601357 4.200872 2.081944 11 C 6.333111 3.419198 5.444912 4.108492 1.349967 12 C 3.972752 2.954429 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193254 7.170871 2.972288 4.316165 17 C 1.712778 6.225655 9.545144 5.027331 5.968514 18 C 2.547732 6.283743 8.836649 4.141416 5.495395 19 C 8.185856 11.530427 12.433126 8.066908 9.504888 20 C 3.980545 7.573195 9.575705 4.831141 6.284407 21 C 4.689027 8.672846 10.953683 6.185117 7.344654 22 C 6.064040 9.901533 11.777619 7.072149 8.287488 23 C 6.766773 10.173407 11.375286 6.857110 8.319877 24 C 6.303004 9.258991 10.055494 5.665711 7.401322 25 C 4.991266 7.934452 9.086664 4.519701 6.333493 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537796 29 C 7.772226 3.622122 2.354022 4.941210 4.900572 30 C 6.839014 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287189 6.308312 5.978223 4.876678 3.123476 33 H 6.261986 2.781404 5.684703 4.652531 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316082 6.167301 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089027 6.869033 37 H 4.402770 8.686781 11.475995 6.703902 7.605724 38 H 6.756448 10.767656 12.835863 8.107757 9.165113 39 H 7.133431 9.701816 9.904213 5.828867 7.706022 40 H 4.942601 7.310855 8.057559 3.620669 5.761758 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803281 4.510668 2.595920 5.984756 5.857770 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722409 2.353769 6.364870 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762672 5.517310 2.577103 5.221341 47 H 3.561550 4.510442 6.540255 3.914635 5.947737 48 H 4.657980 3.647269 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880387 12.119899 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952668 0.000000 11 C 2.215242 1.322381 5.802420 11.828410 2.082996 12 C 2.447473 3.601515 3.330018 10.004802 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342599 6.713839 16 C 4.969038 6.487230 1.306935 8.894886 6.191882 17 C 6.459074 8.140166 2.311142 7.761823 7.728998 18 C 5.744220 7.660536 1.378913 6.863047 7.061680 19 C 8.941318 11.189122 6.481599 1.169066 10.067381 20 C 6.237572 8.344117 2.458080 5.399325 7.546451 21 C 7.286040 9.360429 3.740119 4.834659 8.561281 22 C 8.038986 10.194138 4.881402 3.513952 9.270705 23 C 7.881971 10.123274 5.089519 2.593180 9.077239 24 C 6.922378 9.191465 4.239566 3.515748 8.125025 25 C 6.039193 8.263502 2.856004 4.837378 7.312746 26 C 3.643246 4.128039 4.446671 11.409489 4.248030 27 C 3.952118 4.385779 5.226629 11.642113 4.357476 28 C 4.918926 4.777872 6.574988 12.974511 5.004459 29 C 5.552609 4.951065 7.235638 14.029523 5.518918 30 C 5.332185 4.711063 6.699509 13.846436 5.424421 31 C 4.435200 4.291558 5.366327 12.599318 4.814528 32 H 2.100168 2.148739 6.885948 10.973617 1.081388 33 H 3.241929 2.153459 6.144770 12.585963 3.145405 34 H 3.443890 5.363325 2.010191 8.228215 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347316 9.004024 3.354551 7.716394 8.599029 37 H 7.700591 9.645745 4.088898 5.638207 8.961923 38 H 8.930877 11.043919 5.844187 3.493941 10.136590 39 H 7.083657 9.357100 4.875632 3.497669 8.213516 40 H 5.453528 7.657769 2.495828 5.652341 6.713964 41 H 3.856476 4.717919 4.988227 10.872138 4.372491 42 H 6.461342 5.622912 8.310417 15.045032 6.277032 43 H 6.113334 5.232334 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825356 10.739006 4.120956 45 H 2.625370 4.224163 2.732720 9.029417 3.830986 46 H 5.624530 7.047694 2.957848 9.607863 6.689419 47 H 6.661498 7.842824 3.453825 10.519042 7.715660 48 H 5.895607 6.772261 4.157421 11.301401 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790984 3.907863 4.701209 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824864 8.918115 8.954650 8.915427 9.236507 20 C 7.604732 5.292657 5.291704 4.925257 5.461589 21 C 8.635642 6.386922 6.566385 6.147953 6.742717 22 C 9.596798 7.465778 7.634574 7.344875 7.855235 23 C 9.653686 7.627997 7.656016 7.542655 7.914029 24 C 8.744915 6.740540 6.597704 6.588671 6.859726 25 C 7.683111 5.526190 5.331796 5.225052 5.556328 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661643 29 C 4.505432 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888662 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970108 5.605942 5.843113 4.944191 5.711596 37 H 8.835376 6.575813 6.874484 6.320231 7.015887 38 H 10.448272 8.352275 8.609773 8.280079 8.829040 39 H 9.027954 7.177386 6.926030 7.062038 7.208180 40 H 7.096726 4.991548 4.581051 4.591884 4.798153 41 H 4.367040 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136786 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638897 7.431943 28 C 6.124172 8.520644 7.937114 11.989095 8.813136 29 C 6.565299 8.951098 8.559978 13.004778 9.582454 30 C 5.851572 8.152259 7.944985 12.773383 9.095205 31 C 4.507566 6.787436 6.584072 11.507730 7.753433 32 H 7.057045 8.507904 7.740648 10.170745 8.059786 33 H 5.518749 7.246702 7.083316 11.545649 8.085259 34 H 2.499448 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833329 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912352 7.000301 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693152 8.630864 13.643548 9.852467 44 H 3.087394 4.704214 4.657573 9.628756 5.810784 45 H 2.635486 3.934286 3.485104 7.940281 4.364392 46 H 2.767035 4.827866 4.182985 8.539176 5.062357 47 H 2.709160 4.544883 4.408954 9.405558 5.572300 48 H 3.437284 5.731460 5.399260 10.211812 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469291 8.228961 7.124394 28 C 10.167528 11.096464 10.839081 9.581545 8.497249 29 C 10.895242 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492285 10.391081 9.145836 31 C 8.975846 10.115791 10.201886 9.148842 7.875294 32 H 9.038097 9.613049 9.299430 8.348146 7.687472 33 H 9.095382 10.151504 10.316430 9.440598 8.298580 34 H 5.222337 6.105610 5.921185 4.764073 3.572306 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187212 8.812775 7.516661 6.511047 42 H 11.975128 12.993440 12.840454 11.623783 10.480672 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800203 7.975527 8.298648 7.513066 6.253813 45 H 5.387977 6.442664 6.650924 5.853931 4.671865 46 H 6.405685 7.389109 7.279686 6.133612 4.911915 47 H 6.747354 7.898611 8.070646 7.123008 5.823590 48 H 7.807942 8.906281 8.912275 7.802879 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137271 5.033450 5.599907 6.218225 6.294827 33 H 3.331188 4.159323 4.558569 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385500 9.232230 10.594552 11.206643 10.528680 38 H 10.114413 10.744325 12.131001 12.924275 12.415009 39 H 8.172409 8.265988 9.571937 10.681426 10.616890 40 H 5.888071 6.165052 7.521651 8.513250 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367960 3.681516 4.792439 5.532290 5.331659 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317580 5.221536 0.000000 35 H 2.806974 7.024716 4.436371 3.509413 0.000000 36 H 7.768308 9.359237 8.087269 5.301960 5.188678 37 H 9.148132 9.514218 9.191476 5.773450 6.829423 38 H 11.056752 10.465510 10.980446 7.143300 8.951946 39 H 9.446262 8.324579 9.793610 5.017469 8.071791 40 H 7.105984 7.098512 7.729706 2.723037 5.608295 41 H 3.368773 4.893385 4.849413 3.167185 4.476708 42 H 3.388084 6.892949 5.063733 6.928185 6.006461 43 H 2.136554 7.015329 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338788 7.413632 6.377344 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170200 7.589856 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933408 10.244649 7.448320 5.499926 42 H 11.038927 12.289241 14.000288 11.671774 9.542824 43 H 9.615556 11.148971 13.137814 11.564774 9.231447 44 H 5.563128 6.821616 8.796152 8.043351 5.808979 45 H 4.830384 5.587911 7.306130 6.369217 4.284227 46 H 5.851982 6.835933 8.407983 6.369379 4.053434 47 H 5.453082 6.920830 8.816593 7.552854 5.192765 48 H 6.739348 8.086655 9.892514 8.071555 5.697262 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132355 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074939 4.793385 4.918254 48 H 3.442179 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850200274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3095. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3589 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3095. Iteration 1 A^-1*A deviation from orthogonality is 3.72D-15 for 1275 225. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 Conv=0.53D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000758 -0.000000404 0.000001524 2 9 -0.000001350 0.000000119 0.000001306 3 9 -0.000002703 0.000000766 -0.000000922 4 8 -0.000000442 0.000000187 -0.000000457 5 7 -0.000000464 0.000000152 -0.000000070 6 7 -0.000000249 0.000000095 -0.000000630 7 7 -0.000001033 0.000000330 -0.000000440 8 7 0.000000598 -0.000000161 0.000000167 9 7 0.000003616 -0.000000521 -0.000001987 10 6 -0.000000673 0.000000311 -0.000000943 11 6 -0.000000823 0.000000173 0.000000145 12 6 -0.000000265 -0.000000028 0.000000270 13 6 -0.000000617 0.000000135 0.000000193 14 6 -0.000000545 -0.000000050 0.000000800 15 6 -0.000000819 0.000000109 0.000000642 16 6 0.000000174 -0.000000143 0.000000741 17 6 0.000001322 -0.000000497 0.000001057 18 6 0.000001166 -0.000000321 0.000000496 19 6 0.000002991 -0.000000321 -0.000001837 20 6 0.000001728 -0.000000384 0.000000015 21 6 0.000002489 -0.000000603 0.000000105 22 6 0.000002972 -0.000000587 -0.000000582 23 6 0.000002728 -0.000000454 -0.000001041 24 6 0.000002020 -0.000000292 -0.000001106 25 6 0.000001659 -0.000000289 -0.000000766 26 6 -0.000001400 0.000000258 0.000000192 27 6 -0.000001689 0.000000414 -0.000000342 28 6 -0.000002429 0.000000590 -0.000000356 29 6 -0.000002782 0.000000627 0.000000179 30 6 -0.000002350 0.000000381 0.000000780 31 6 -0.000001768 0.000000323 0.000000709 32 1 -0.000000528 0.000000346 -0.000001415 33 1 -0.000001147 0.000000161 0.000000560 34 1 -0.000000037 0.000000048 -0.000000389 35 1 -0.000000666 -0.000000043 0.000001214 36 1 0.000001845 -0.000000624 0.000001312 37 1 0.000002581 -0.000000666 0.000000504 38 1 0.000003399 -0.000000705 -0.000000397 39 1 0.000001862 -0.000000127 -0.000001774 40 1 0.000001044 -0.000000087 -0.000000905 41 1 -0.000001489 0.000000473 -0.000000803 42 1 -0.000003247 0.000000701 0.000000187 43 1 -0.000002605 0.000000396 0.000001200 44 1 -0.000000315 -0.000000056 0.000000851 45 1 0.000000277 -0.000000089 0.000000271 46 1 -0.000000688 0.000000138 0.000000135 47 1 -0.000000730 0.000000002 0.000000998 48 1 -0.000001372 0.000000218 0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003616 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000029 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 Trust test= 0.00D+00 RLast= 8.52D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-6.25556065D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000301 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 -0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 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D85 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D86 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D87 -3.12735 0.00000 0.00000 0.00000 0.00000 -3.12735 D88 0.00890 0.00000 0.00000 0.00000 0.00000 0.00890 D89 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D90 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D91 0.00416 0.00000 0.00000 -0.00000 -0.00000 0.00416 D92 -3.13587 -0.00000 0.00000 -0.00000 -0.00000 -3.13587 D93 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D98 -3.13541 -0.00000 0.00000 -0.00000 -0.00000 -3.13541 D99 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D100 0.00433 -0.00000 0.00000 0.00000 0.00000 0.00433 D101 -3.12288 -0.00000 0.00000 -0.00000 -0.00000 -3.12288 D102 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.064211D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732516 2 9 0 -1.803772 10.940496 2.996054 3 9 0 2.389827 9.349991 -0.061227 4 8 0 1.184743 8.320881 4.460772 5 7 0 1.092982 11.284484 4.951490 6 7 0 2.380361 11.051875 5.318091 7 7 0 2.220247 12.969416 4.100025 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539810 3.964052 12.103402 10 6 0 3.003849 12.093693 4.783389 11 6 0 1.024063 12.419382 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056654 9.131726 4.223250 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270195 7.079252 3.493594 16 6 0 -1.411892 7.883538 5.839436 17 6 0 -2.157584 7.392679 8.099640 18 6 0 -0.862689 7.023906 7.818929 19 6 0 2.790179 4.486668 11.374265 20 6 0 0.071712 6.376192 8.740876 21 6 0 -0.238646 6.219872 10.101287 22 6 0 0.645794 5.601358 10.966849 23 6 0 1.875802 5.122806 10.486941 24 6 0 2.198798 5.276644 9.130310 25 6 0 1.304631 5.896007 8.273030 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243579 9.251476 1.988597 28 6 0 1.342939 9.736413 0.693250 29 6 0 0.407536 10.602376 0.147272 30 6 0 -0.664469 10.996175 0.941097 31 6 0 -0.760944 10.509902 2.234352 32 1 0 4.070347 12.227338 4.902229 33 1 0 0.090701 12.798654 3.829359 34 1 0 1.032282 7.882794 5.316702 35 1 0 -2.099169 8.953715 4.149172 36 1 0 -2.714832 7.264418 9.016370 37 1 0 -1.179101 6.595643 10.492200 38 1 0 0.396905 5.487936 12.016530 39 1 0 3.148573 4.907458 8.758165 40 1 0 1.552449 6.009481 7.223282 41 1 0 1.997058 8.581103 2.381973 42 1 0 0.521070 10.960454 -0.869284 43 1 0 -1.421841 11.678355 0.572187 44 1 0 -0.907441 10.855144 5.170802 45 1 0 0.181783 9.945578 6.231837 46 1 0 -0.407543 6.442085 3.701685 47 1 0 -2.179267 6.492771 3.644794 48 1 0 -1.228694 7.381412 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390531 3.511871 5.527332 3.005356 0.000000 6 N 6.195254 4.786567 5.642124 3.102068 1.358620 7 N 7.521480 4.639827 5.517701 4.776116 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655766 13.353240 9.107035 10.522620 10 C 7.371357 5.257152 5.601359 4.200873 2.081944 11 C 6.333110 3.419194 5.444918 4.108494 1.349967 12 C 3.972753 2.954428 5.855869 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767844 3.929562 5.584691 2.916127 5.039250 16 C 1.743192 4.193255 7.170870 2.972288 4.316165 17 C 1.712778 6.225654 9.545144 5.027332 5.968515 18 C 2.547732 6.283743 8.836650 4.141417 5.495395 19 C 8.185856 11.530425 12.433128 8.066907 9.504884 20 C 3.980545 7.573195 9.575706 4.831142 6.284406 21 C 4.689027 8.672845 10.953685 6.185118 7.344654 22 C 6.064040 9.901532 11.777621 7.072150 8.287487 23 C 6.766773 10.173405 11.375288 6.857110 8.319874 24 C 6.303004 9.258989 10.055496 5.665710 7.401318 25 C 4.991267 7.934450 9.086665 4.519700 6.333490 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550393 4.080994 1.347045 4.027777 4.537798 29 C 7.772225 3.622122 2.354022 4.941210 4.900573 30 C 6.839014 2.350311 3.611551 4.792171 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287191 6.308306 5.978224 4.876679 3.123476 33 H 6.261983 2.781399 5.684709 4.652533 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421777 35 H 2.827727 2.316083 6.167299 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089029 6.869034 37 H 4.402769 8.686781 11.475997 6.703904 7.605726 38 H 6.756448 10.767654 12.835865 8.107758 9.165112 39 H 7.133432 9.701814 9.904215 5.828866 7.706017 40 H 4.942602 7.310853 8.057561 3.620668 5.761753 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803279 4.510668 2.595920 5.984756 5.857771 43 H 7.264571 2.562312 4.511242 5.760903 5.065349 44 H 3.722409 2.353768 6.364871 3.362122 2.057698 45 H 3.608894 3.924612 6.695733 2.604273 2.064520 46 H 4.261738 4.762674 5.517309 2.577103 5.221341 47 H 3.561549 4.510445 6.540254 3.914635 5.947737 48 H 4.657979 3.647272 4.821305 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856034 6.720894 0.000000 9 N 9.880385 12.119895 7.633396 0.000000 10 C 1.326660 1.359378 6.163305 10.952667 0.000000 11 C 2.215242 1.322381 5.802420 11.828406 2.082995 12 C 2.447473 3.601515 3.330017 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873499 3.149658 10.342602 6.713839 16 C 4.969039 6.487230 1.306935 8.894886 6.191883 17 C 6.459077 8.140167 2.311142 7.761823 7.729000 18 C 5.744222 7.660536 1.378913 6.863047 7.061682 19 C 8.941316 11.189119 6.481599 1.169066 10.067379 20 C 6.237574 8.344117 2.458080 5.399325 7.546452 21 C 7.286043 9.360430 3.740119 4.834658 8.561284 22 C 8.038988 10.194138 4.881402 3.513951 9.270707 23 C 7.881970 10.123271 5.089519 2.593180 9.077239 24 C 6.922375 9.191462 4.239566 3.515749 8.125022 25 C 6.039191 8.263500 2.856004 4.837378 7.312745 26 C 3.643245 4.128039 4.446671 11.409489 4.248030 27 C 3.952119 4.385783 5.226629 11.642114 4.357478 28 C 4.918927 4.777876 6.574989 12.974513 5.004461 29 C 5.552609 4.951067 7.235638 14.029524 5.518918 30 C 5.332183 4.711061 6.699509 13.846436 5.424418 31 C 4.435198 4.291556 5.366327 12.599317 4.814525 32 H 2.100168 2.148739 6.885950 10.973617 1.081388 33 H 3.241929 2.153459 6.144768 12.585958 3.145405 34 H 3.443892 5.363328 2.010191 8.228216 4.680082 35 H 5.082798 5.897934 3.324712 10.952835 6.025154 36 H 7.347319 9.004025 3.354551 7.716394 8.599032 37 H 7.700596 9.645748 4.088898 5.638206 8.961928 38 H 8.930879 11.043920 5.844187 3.493940 10.136593 39 H 7.083652 9.357095 4.875632 3.497669 8.213511 40 H 5.453524 7.657766 2.495828 5.652341 6.713961 41 H 3.856478 4.717924 4.988228 10.872140 4.372495 42 H 6.461341 5.622914 8.310417 15.045033 6.277032 43 H 6.113332 5.232331 7.451140 14.734225 6.123190 44 H 3.296974 3.924173 3.825354 10.739001 4.120956 45 H 2.625371 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047695 2.957848 9.607866 6.689420 47 H 6.661498 7.842824 3.453825 10.519045 7.715660 48 H 5.895607 6.772262 4.157422 11.301403 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790985 3.907863 4.701208 18 C 6.752526 4.300294 4.268138 3.664742 4.344841 19 C 10.824860 8.918110 8.954649 8.915427 9.236509 20 C 7.604730 5.292656 5.291704 4.925258 5.461590 21 C 8.635642 6.386921 6.566386 6.147953 6.742717 22 C 9.596796 7.465776 7.634573 7.344875 7.855235 23 C 9.653682 7.627993 7.656015 7.542655 7.914030 24 C 8.744911 6.740535 6.597703 6.588671 6.859728 25 C 7.683108 5.526186 5.331795 5.225053 5.556330 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883237 3.605630 2.533142 3.606132 3.647278 28 C 4.445687 4.741536 3.805401 4.755037 4.661642 29 C 4.505435 5.089123 4.347359 5.119208 5.140531 30 C 3.956285 4.385211 3.843009 4.429215 4.714280 31 C 3.284798 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550392 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666405 2.635005 1.925440 2.499081 3.044799 35 H 4.665938 2.759871 2.164427 1.094640 2.151881 36 H 7.970107 5.605942 5.843113 4.944191 5.711595 37 H 8.835376 6.575814 6.874485 6.320231 7.015886 38 H 10.448271 8.352274 8.609773 8.280079 8.829040 39 H 9.027949 7.177381 6.926028 7.062038 7.208184 40 H 7.096722 4.991543 4.581049 4.591885 4.798156 41 H 4.367045 3.856999 2.731054 3.843268 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107951 43 H 4.457036 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714599 1.404093 22 C 5.977690 4.391885 3.769425 2.450899 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806147 24 C 5.537403 4.951561 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873576 7.236566 6.587200 10.638897 7.431944 28 C 6.124172 8.520644 7.937115 11.989096 8.813137 29 C 6.565298 8.951098 8.559979 13.004778 9.582454 30 C 5.851571 8.152258 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507729 7.753432 32 H 7.057046 8.507907 7.740651 10.170745 8.059789 33 H 5.518747 7.246700 7.083314 11.545644 8.085257 34 H 2.499448 4.261479 3.254188 7.163654 3.862319 35 H 2.115330 4.248110 4.326680 9.801132 5.695620 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631603 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912354 7.000303 42 H 7.629592 10.017275 9.638269 14.034360 10.657042 43 H 6.491891 8.693152 8.630864 13.643547 9.852467 44 H 3.087392 4.704213 4.657570 9.628750 5.810781 45 H 2.635487 3.934288 3.485103 7.940276 4.364390 46 H 2.767035 4.827865 4.182985 8.539178 5.062358 47 H 2.709160 4.544882 4.408954 9.405560 5.572301 48 H 3.437284 5.731460 5.399260 10.211814 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383470 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729250 27 C 8.786544 9.710289 9.469292 8.228961 7.124394 28 C 10.167529 11.096465 10.839083 9.581546 8.497250 29 C 10.895243 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391080 9.145836 31 C 8.975846 10.115790 10.201885 9.148841 7.875294 32 H 9.038101 9.613053 9.299431 8.348145 7.687472 33 H 9.095380 10.151501 10.316425 9.440593 8.298576 34 H 5.222339 6.105611 5.921185 4.764072 3.572306 35 H 6.809047 8.077984 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146581 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376252 9.187214 8.812777 7.516662 6.511048 42 H 11.975129 12.993441 12.840455 11.623784 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800200 7.975523 8.298643 7.513061 6.253808 45 H 5.387976 6.442661 6.650920 5.853925 4.671860 46 H 6.405686 7.389110 7.279688 6.133615 4.911917 47 H 6.747354 7.898612 8.070648 7.123012 5.823593 48 H 7.807942 8.906282 8.912276 7.802882 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137270 5.033450 5.599907 6.218223 6.294824 33 H 3.331190 4.159328 4.558575 4.299046 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001685 4.064696 36 H 7.256384 8.307046 9.583872 9.977577 9.129077 37 H 8.385501 9.232231 10.594553 11.206644 10.528680 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172408 8.265988 9.571938 10.681426 10.616889 40 H 5.888070 6.165052 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198934 4.239025 45 H 3.452433 4.428801 5.662860 6.124075 5.460022 46 H 3.367960 3.681515 4.792439 5.532289 5.331660 47 H 4.013161 4.697799 5.624835 5.984402 5.466739 48 H 2.673780 3.133151 3.901837 4.280964 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780011 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317583 5.221537 0.000000 35 H 2.806973 7.024715 4.436369 3.509413 0.000000 36 H 7.768308 9.359241 8.087266 5.301962 5.188678 37 H 9.148133 9.514225 9.191474 5.773452 6.829424 38 H 11.056752 10.465514 10.980443 7.143301 8.951946 39 H 9.446261 8.324575 9.793605 5.017468 8.071791 40 H 7.105983 7.098510 7.729702 2.723035 5.608295 41 H 3.368773 4.893387 4.849419 3.167186 4.476707 42 H 3.388084 6.892947 5.063738 6.928185 6.006459 43 H 2.136554 7.015324 3.761918 6.552818 4.547226 44 H 2.960303 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700555 3.730984 2.411617 3.244076 46 H 4.338789 7.413632 6.377344 2.599426 3.061066 47 H 4.487574 8.574617 6.704549 3.878335 2.513375 48 H 3.170201 7.589855 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448321 5.499927 42 H 11.038926 12.289242 14.000288 11.671774 9.542824 43 H 9.615555 11.148971 13.137813 11.564773 9.231446 44 H 5.563127 6.821615 8.796149 8.043345 5.808974 45 H 4.830385 5.587912 7.306129 6.369209 4.284220 46 H 5.851982 6.835932 8.407983 6.369382 4.053438 47 H 5.453081 6.920829 8.816593 7.552858 5.192769 48 H 6.739347 8.086655 9.892514 8.071558 5.697265 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624386 6.207605 4.699952 0.000000 45 H 4.469728 7.181296 6.132355 1.771868 0.000000 46 H 3.478383 6.493977 6.183937 4.677958 4.361586 47 H 4.837100 6.901370 6.074939 4.793385 4.918254 48 H 3.442177 5.181586 4.690904 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850032938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1008. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2056 700. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 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 0.000000593 -0.000000397 0.000001523 2 9 -0.000001353 0.000000068 0.000001269 3 9 -0.000002750 0.000000755 -0.000000900 4 8 -0.000000473 0.000000164 -0.000000435 5 7 -0.000000474 0.000000128 -0.000000097 6 7 -0.000000260 0.000000189 -0.000000754 7 7 -0.000001042 0.000000259 -0.000000426 8 7 0.000000651 -0.000000181 0.000000250 9 7 0.000003533 -0.000000449 -0.000002100 10 6 -0.000000543 0.000000266 -0.000000868 11 6 -0.000000932 0.000000216 0.000000045 12 6 -0.000000242 0.000000033 0.000000404 13 6 -0.000000685 0.000000092 0.000000246 14 6 -0.000000448 0.000000017 0.000000730 15 6 -0.000000865 0.000000077 0.000000594 16 6 0.000000259 -0.000000197 0.000000824 17 6 0.000001413 -0.000000464 0.000001078 18 6 0.000001256 -0.000000371 0.000000421 19 6 0.000003411 -0.000000630 -0.000001379 20 6 0.000001746 -0.000000374 -0.000000149 21 6 0.000002374 -0.000000509 -0.000000061 22 6 0.000002736 -0.000000525 -0.000000395 23 6 0.000002636 -0.000000399 -0.000001181 24 6 0.000002075 -0.000000240 -0.000001429 25 6 0.000001468 -0.000000164 -0.000000799 26 6 -0.000001380 0.000000316 0.000000205 27 6 -0.000001749 0.000000457 -0.000000365 28 6 -0.000002380 0.000000621 -0.000000377 29 6 -0.000002721 0.000000578 0.000000206 30 6 -0.000002384 0.000000422 0.000000767 31 6 -0.000001748 0.000000275 0.000000770 32 1 -0.000000561 0.000000354 -0.000001387 33 1 -0.000001083 0.000000150 0.000000618 34 1 -0.000000011 0.000000083 -0.000000413 35 1 -0.000000667 -0.000000043 0.000001229 36 1 0.000001814 -0.000000624 0.000001343 37 1 0.000002605 -0.000000676 0.000000523 38 1 0.000003419 -0.000000725 -0.000000320 39 1 0.000001908 -0.000000165 -0.000001760 40 1 0.000001054 -0.000000107 -0.000000844 41 1 -0.000001494 0.000000452 -0.000000786 42 1 -0.000003251 0.000000708 0.000000169 43 1 -0.000002606 0.000000397 0.000001192 44 1 -0.000000328 -0.000000072 0.000000859 45 1 0.000000250 -0.000000105 0.000000191 46 1 -0.000000689 0.000000130 0.000000128 47 1 -0.000000714 0.000000006 0.000000991 48 1 -0.000001370 0.000000204 0.000000645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003533 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000031 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 Trust test= 0.00D+00 RLast= 8.93D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-6.97103460D-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= 1.66728371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000269 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 -0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 -0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 -0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 0.00000 0.00000 -0.00000 -0.00000 2.13953 A41 2.15658 -0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 -0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 -0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A51 2.11139 0.00000 0.00000 0.00000 0.00000 2.11139 A52 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A54 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A55 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A56 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A57 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A59 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08829 A60 2.09317 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A61 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A62 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A63 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A64 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A67 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 -0.00000 0.00000 0.00000 0.00000 2.10015 A77 2.12065 -0.00000 0.00000 -0.00000 -0.00000 2.12065 A78 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 -0.00000 0.00000 -0.00000 -0.00000 2.12053 A80 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A81 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A82 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 A83 2.15122 -0.00000 0.00000 -0.00000 -0.00000 2.15122 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D3 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D4 -3.12078 0.00000 0.00000 0.00000 0.00000 -3.12077 D5 1.21597 0.00000 0.00000 -0.00000 -0.00000 1.21597 D6 -0.88239 -0.00000 0.00000 -0.00000 -0.00000 -0.88240 D7 -2.97685 -0.00000 0.00000 -0.00000 -0.00000 -2.97685 D8 0.01038 0.00000 0.00000 0.00000 0.00000 0.01038 D9 3.04117 0.00000 0.00000 0.00000 0.00000 3.04117 D10 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D11 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D12 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D13 0.12438 0.00000 0.00000 0.00000 0.00000 0.12438 D14 -1.35391 0.00000 0.00000 -0.00000 -0.00000 -1.35391 D15 2.79310 0.00000 0.00000 -0.00000 -0.00000 2.79310 D16 0.75411 -0.00000 0.00000 -0.00000 -0.00000 0.75410 D17 1.65460 0.00000 0.00000 -0.00000 -0.00000 1.65460 D18 -0.48157 0.00000 0.00000 -0.00000 -0.00000 -0.48158 D19 -2.52057 -0.00000 0.00000 -0.00000 -0.00000 -2.52057 D20 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D21 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D22 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D23 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D24 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D25 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D26 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D27 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D28 0.00824 -0.00000 0.00000 -0.00000 -0.00000 0.00824 D29 -3.14094 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D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 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 0.000003 0.000004 YES Predicted change in Energy=-5.984050D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732518 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389830 9.349993 -0.061224 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092980 11.284485 4.951489 6 7 0 2.380359 11.051877 5.318093 7 7 0 2.220247 12.969416 4.100023 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539810 3.964046 12.103399 10 6 0 3.003848 12.093693 4.783390 11 6 0 1.024063 12.419382 4.223703 12 6 0 0.045829 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223251 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270194 7.079251 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392681 8.099642 18 6 0 -0.862688 7.023908 7.818929 19 6 0 2.790179 4.486664 11.374264 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219874 10.101288 22 6 0 0.645795 5.601359 10.966849 23 6 0 1.875801 5.122804 10.486940 24 6 0 2.198796 5.276640 9.130308 25 6 0 1.304630 5.896006 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251477 1.988599 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760945 10.509900 2.234351 32 1 0 4.070345 12.227339 4.902232 33 1 0 0.090702 12.798654 3.829354 34 1 0 1.032282 7.882797 5.316704 35 1 0 -2.099169 8.953714 4.149173 36 1 0 -2.714831 7.264420 9.016372 37 1 0 -1.179098 6.595647 10.492202 38 1 0 0.396908 5.487938 12.016531 39 1 0 3.148571 4.907452 8.758163 40 1 0 1.552447 6.009479 7.223281 41 1 0 1.997060 8.581106 2.381976 42 1 0 0.521072 10.960453 -0.869283 43 1 0 -1.421842 11.678351 0.572184 44 1 0 -0.907443 10.855146 5.170800 45 1 0 0.181780 9.945581 6.231837 46 1 0 -0.407542 6.442086 3.701686 47 1 0 -2.179266 6.492771 3.644795 48 1 0 -1.228694 7.381411 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791635 0.000000 5 N 5.390531 3.511874 5.527329 3.005355 0.000000 6 N 6.195252 4.786571 5.642123 3.102067 1.358620 7 N 7.521481 4.639832 5.517695 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353237 9.107035 10.522624 10 C 7.371356 5.257156 5.601356 4.200872 2.081944 11 C 6.333111 3.419198 5.444913 4.108493 1.349967 12 C 3.972753 2.954429 5.855868 2.424920 1.445254 13 C 4.000768 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193254 7.170871 2.972288 4.316165 17 C 1.712777 6.225655 9.545144 5.027331 5.968515 18 C 2.547732 6.283743 8.836649 4.141416 5.495396 19 C 8.185857 11.530427 12.433126 8.066908 9.504888 20 C 3.980545 7.573195 9.575705 4.831141 6.284407 21 C 4.689027 8.672846 10.953683 6.185117 7.344654 22 C 6.064040 9.901533 11.777619 7.072149 8.287488 23 C 6.766773 10.173407 11.375286 6.857110 8.319877 24 C 6.303004 9.258991 10.055494 5.665710 7.401322 25 C 4.991266 7.934451 9.086664 4.519700 6.333493 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537796 29 C 7.772226 3.622122 2.354022 4.941210 4.900572 30 C 6.839014 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287190 6.308311 5.978223 4.876678 3.123476 33 H 6.261985 2.781403 5.684703 4.652532 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316082 6.167300 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089028 6.869034 37 H 4.402770 8.686781 11.475995 6.703902 7.605724 38 H 6.756448 10.767656 12.835863 8.107757 9.165113 39 H 7.133431 9.701816 9.904213 5.828866 7.706022 40 H 4.942601 7.310854 8.057559 3.620669 5.761757 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803281 4.510667 2.595920 5.984756 5.857769 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722409 2.353769 6.364870 3.362122 2.057698 45 H 3.608893 3.924613 6.695732 2.604274 2.064520 46 H 4.261738 4.762672 5.517310 2.577103 5.221341 47 H 3.561550 4.510442 6.540255 3.914635 5.947737 48 H 4.657980 3.647269 4.821307 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880387 12.119899 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952669 0.000000 11 C 2.215242 1.322381 5.802420 11.828410 2.082996 12 C 2.447473 3.601515 3.330018 10.004802 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342600 6.713839 16 C 4.969038 6.487230 1.306935 8.894886 6.191882 17 C 6.459075 8.140167 2.311142 7.761824 7.728998 18 C 5.744221 7.660536 1.378913 6.863048 7.061680 19 C 8.941319 11.189123 6.481599 1.169066 10.067381 20 C 6.237573 8.344117 2.458080 5.399326 7.546451 21 C 7.286040 9.360429 3.740119 4.834659 8.561282 22 C 8.038987 10.194138 4.881402 3.513952 9.270706 23 C 7.881971 10.123274 5.089519 2.593180 9.077240 24 C 6.922378 9.191465 4.239566 3.515749 8.125024 25 C 6.039193 8.263501 2.856004 4.837379 7.312746 26 C 3.643246 4.128039 4.446671 11.409489 4.248030 27 C 3.952118 4.385779 5.226628 11.642113 4.357476 28 C 4.918926 4.777872 6.574988 12.974511 5.004459 29 C 5.552609 4.951065 7.235638 14.029523 5.518917 30 C 5.332184 4.711062 6.699509 13.846436 5.424420 31 C 4.435200 4.291557 5.366327 12.599318 4.814527 32 H 2.100168 2.148739 6.885948 10.973618 1.081388 33 H 3.241929 2.153459 6.144769 12.585963 3.145405 34 H 3.443890 5.363326 2.010191 8.228216 4.680080 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347316 9.004024 3.354551 7.716394 8.599029 37 H 7.700592 9.645746 4.088898 5.638207 8.961924 38 H 8.930877 11.043920 5.844187 3.493941 10.136591 39 H 7.083656 9.357099 4.875632 3.497669 8.213515 40 H 5.453527 7.657769 2.495828 5.652341 6.713963 41 H 3.856476 4.717919 4.988227 10.872138 4.372491 42 H 6.461341 5.622912 8.310417 15.045032 6.277032 43 H 6.113334 5.232334 7.451141 14.734226 6.123193 44 H 3.296974 3.924174 3.825356 10.739006 4.120956 45 H 2.625370 4.224163 2.732720 9.029416 3.830986 46 H 5.624530 7.047694 2.957848 9.607864 6.689420 47 H 6.661498 7.842824 3.453825 10.519042 7.715660 48 H 5.895607 6.772261 4.157421 11.301401 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824864 8.918114 8.954650 8.915427 9.236508 20 C 7.604732 5.292657 5.291704 4.925257 5.461589 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596798 7.465778 7.634573 7.344874 7.855235 23 C 9.653686 7.627996 7.656016 7.542655 7.914029 24 C 8.744914 6.740539 6.597703 6.588671 6.859726 25 C 7.683111 5.526189 5.331796 5.225052 5.556328 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661643 29 C 4.505431 5.089122 4.347359 5.119209 5.140531 30 C 3.956284 4.385210 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728253 5.888662 34 H 4.666403 2.635005 1.925440 2.499081 3.044801 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970108 5.605942 5.843113 4.944191 5.711595 37 H 8.835376 6.575813 6.874484 6.320230 7.015887 38 H 10.448272 8.352275 8.609773 8.280079 8.829040 39 H 9.027953 7.177385 6.926029 7.062038 7.208181 40 H 7.096726 4.991547 4.581050 4.591884 4.798153 41 H 4.367041 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136786 5.430822 6.169834 6.107952 43 H 4.457036 5.054903 4.690579 5.111397 5.450629 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269872 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638897 7.431943 28 C 6.124172 8.520644 7.937114 11.989095 8.813136 29 C 6.565298 8.951098 8.559978 13.004778 9.582454 30 C 5.851571 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507730 7.753433 32 H 7.057045 8.507904 7.740648 10.170746 8.059787 33 H 5.518749 7.246702 7.083316 11.545649 8.085259 34 H 2.499448 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833329 2.705003 2.725785 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912352 7.000301 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693152 8.630864 13.643548 9.852467 44 H 3.087394 4.704214 4.657572 9.628755 5.810784 45 H 2.635487 3.934286 3.485104 7.940281 4.364392 46 H 2.767035 4.827866 4.182985 8.539176 5.062357 47 H 2.709160 4.544883 4.408954 9.405558 5.572300 48 H 3.437284 5.731460 5.399260 10.211813 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729250 27 C 8.786543 9.710288 9.469291 8.228960 7.124393 28 C 10.167528 11.096464 10.839081 9.581545 8.497249 29 C 10.895242 11.921836 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975846 10.115791 10.201886 9.148842 7.875294 32 H 9.038098 9.613050 9.299431 8.348146 7.687472 33 H 9.095382 10.151504 10.316430 9.440597 8.298580 34 H 5.222337 6.105610 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187212 8.812775 7.516660 6.511047 42 H 11.975128 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216956 12.334993 11.284167 10.008605 44 H 6.800202 7.975526 8.298647 7.513066 6.253812 45 H 5.387977 6.442664 6.650924 5.853930 4.671864 46 H 6.405685 7.389109 7.279686 6.133612 4.911915 47 H 6.747354 7.898611 8.070646 7.123009 5.823591 48 H 7.807942 8.906281 8.912275 7.802880 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446142 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137271 5.033450 5.599907 6.218224 6.294827 33 H 3.331188 4.159323 4.558570 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385500 9.232230 10.594552 11.206643 10.528680 38 H 10.114413 10.744325 12.131001 12.924275 12.415009 39 H 8.172408 8.265987 9.571936 10.681426 10.616889 40 H 5.888070 6.165051 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367960 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673780 3.133152 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317580 5.221536 0.000000 35 H 2.806973 7.024716 4.436371 3.509413 0.000000 36 H 7.768308 9.359238 8.087269 5.301960 5.188678 37 H 9.148132 9.514219 9.191476 5.773450 6.829423 38 H 11.056752 10.465511 10.980446 7.143300 8.951946 39 H 9.446262 8.324579 9.793609 5.017469 8.071790 40 H 7.105983 7.098512 7.729705 2.723037 5.608294 41 H 3.368773 4.893385 4.849414 3.167185 4.476708 42 H 3.388084 6.892948 5.063733 6.928185 6.006461 43 H 2.136554 7.015328 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338788 7.413632 6.377343 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878336 2.513375 48 H 3.170200 7.589855 5.745139 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933408 10.244649 7.448320 5.499926 42 H 11.038927 12.289241 14.000288 11.671773 9.542824 43 H 9.615556 11.148971 13.137814 11.564774 9.231446 44 H 5.563128 6.821616 8.796152 8.043350 5.808978 45 H 4.830384 5.587911 7.306130 6.369216 4.284226 46 H 5.851982 6.835933 8.407983 6.369379 4.053435 47 H 5.453082 6.920830 8.816593 7.552854 5.192765 48 H 6.739348 8.086655 9.892514 8.071555 5.697262 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132355 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793385 4.918254 48 H 3.442179 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850240266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2344 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2641 30. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000629 -0.000000346 0.000001477 2 9 -0.000001431 0.000000148 0.000001343 3 9 -0.000002751 0.000000781 -0.000000893 4 8 -0.000000481 0.000000187 -0.000000413 5 7 -0.000000446 0.000000071 -0.000000016 6 7 -0.000000273 0.000000190 -0.000000697 7 7 -0.000000924 0.000000338 -0.000000425 8 7 0.000000523 -0.000000181 0.000000325 9 7 0.000003568 -0.000000485 -0.000002040 10 6 -0.000000655 0.000000279 -0.000000921 11 6 -0.000000884 0.000000148 0.000000144 12 6 -0.000000260 -0.000000027 0.000000274 13 6 -0.000000597 0.000000141 0.000000136 14 6 -0.000000540 -0.000000024 0.000000758 15 6 -0.000000815 0.000000102 0.000000633 16 6 0.000000270 -0.000000187 0.000000759 17 6 0.000001361 -0.000000514 0.000001099 18 6 0.000001352 -0.000000346 0.000000343 19 6 0.000003092 -0.000000395 -0.000001724 20 6 0.000001780 -0.000000382 -0.000000133 21 6 0.000002446 -0.000000569 0.000000045 22 6 0.000002986 -0.000000619 -0.000000483 23 6 0.000002718 -0.000000430 -0.000001137 24 6 0.000001966 -0.000000243 -0.000001202 25 6 0.000001612 -0.000000279 -0.000000708 26 6 -0.000001337 0.000000230 0.000000186 27 6 -0.000001754 0.000000463 -0.000000353 28 6 -0.000002408 0.000000568 -0.000000323 29 6 -0.000002714 0.000000582 0.000000171 30 6 -0.000002382 0.000000427 0.000000725 31 6 -0.000001646 0.000000225 0.000000749 32 1 -0.000000564 0.000000348 -0.000001420 33 1 -0.000001172 0.000000179 0.000000549 34 1 -0.000000023 0.000000064 -0.000000418 35 1 -0.000000673 -0.000000047 0.000001220 36 1 0.000001801 -0.000000627 0.000001361 37 1 0.000002556 -0.000000659 0.000000536 38 1 0.000003402 -0.000000711 -0.000000369 39 1 0.000001861 -0.000000134 -0.000001747 40 1 0.000001040 -0.000000100 -0.000000843 41 1 -0.000001507 0.000000488 -0.000000816 42 1 -0.000003255 0.000000711 0.000000180 43 1 -0.000002625 0.000000414 0.000001193 44 1 -0.000000316 -0.000000055 0.000000857 45 1 0.000000273 -0.000000081 0.000000261 46 1 -0.000000697 0.000000146 0.000000134 47 1 -0.000000730 0.000000002 0.000000998 48 1 -0.000001375 0.000000211 0.000000626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003568 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000021 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 Trust test= 0.00D+00 RLast= 7.92D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-4.00416198D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000276 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 -0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 -0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.960126D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119137 6.732516 2 9 0 -1.803772 10.940495 2.996054 3 9 0 2.389827 9.349992 -0.061227 4 8 0 1.184742 8.320881 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051874 5.318092 7 7 0 2.220248 12.969415 4.100026 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539810 3.964053 12.103403 10 6 0 3.003850 12.093692 4.783389 11 6 0 1.024064 12.419381 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270195 7.079252 3.493594 16 6 0 -1.411893 7.883538 5.839436 17 6 0 -2.157585 7.392679 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790179 4.486669 11.374266 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238646 6.219872 10.101287 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875802 5.122807 10.486942 24 6 0 2.198798 5.276644 9.130310 25 6 0 1.304631 5.896008 8.273030 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243579 9.251476 1.988597 28 6 0 1.342939 9.736414 0.693250 29 6 0 0.407536 10.602376 0.147272 30 6 0 -0.664470 10.996175 0.941097 31 6 0 -0.760944 10.509901 2.234352 32 1 0 4.070347 12.227337 4.902230 33 1 0 0.090703 12.798654 3.829358 34 1 0 1.032282 7.882794 5.316702 35 1 0 -2.099169 8.953715 4.149172 36 1 0 -2.714832 7.264417 9.016370 37 1 0 -1.179102 6.595643 10.492200 38 1 0 0.396905 5.487937 12.016531 39 1 0 3.148574 4.907459 8.758166 40 1 0 1.552449 6.009482 7.223282 41 1 0 1.997058 8.581104 2.381973 42 1 0 0.521070 10.960455 -0.869284 43 1 0 -1.421841 11.678355 0.572187 44 1 0 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6.225654 9.545144 5.027332 5.968515 18 C 2.547732 6.283743 8.836650 4.141416 5.495395 19 C 8.185857 11.530425 12.433128 8.066908 9.504883 20 C 3.980545 7.573194 9.575706 4.831142 6.284406 21 C 4.689027 8.672845 10.953685 6.185118 7.344653 22 C 6.064040 9.901532 11.777621 7.072150 8.287487 23 C 6.766773 10.173405 11.375288 6.857110 8.319873 24 C 6.303004 9.258989 10.055496 5.665710 7.401317 25 C 4.991267 7.934450 9.086665 4.519700 6.333490 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027777 4.537797 29 C 7.772226 3.622122 2.354021 4.941210 4.900573 30 C 6.839014 2.350311 3.611551 4.792171 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287192 6.308308 5.978224 4.876679 3.123476 33 H 6.261984 2.781400 5.684708 4.652533 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421776 35 H 2.827727 2.316082 6.167299 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089029 6.869034 37 H 4.402769 8.686781 11.475997 6.703904 7.605725 38 H 6.756448 10.767654 12.835865 8.107758 9.165112 39 H 7.133432 9.701814 9.904215 5.828866 7.706016 40 H 4.942602 7.310853 8.057561 3.620668 5.761753 41 H 6.559473 4.515544 2.591270 2.246993 3.837712 42 H 8.803280 4.510668 2.595920 5.984756 5.857771 43 H 7.264571 2.562312 4.511242 5.760903 5.065350 44 H 3.722409 2.353768 6.364871 3.362122 2.057698 45 H 3.608894 3.924612 6.695733 2.604273 2.064520 46 H 4.261738 4.762674 5.517309 2.577103 5.221341 47 H 3.561548 4.510444 6.540254 3.914635 5.947737 48 H 4.657979 3.647272 4.821306 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880384 12.119894 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952665 0.000000 11 C 2.215242 1.322381 5.802419 11.828405 2.082995 12 C 2.447473 3.601515 3.330016 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873499 3.149659 10.342602 6.713840 16 C 4.969039 6.487230 1.306935 8.894886 6.191883 17 C 6.459077 8.140167 2.311142 7.761823 7.729000 18 C 5.744222 7.660536 1.378913 6.863047 7.061681 19 C 8.941315 11.189118 6.481599 1.169066 10.067378 20 C 6.237573 8.344117 2.458080 5.399325 7.546451 21 C 7.286042 9.360429 3.740119 4.834658 8.561283 22 C 8.038987 10.194137 4.881402 3.513952 9.270706 23 C 7.881969 10.123270 5.089519 2.593180 9.077237 24 C 6.922374 9.191461 4.239566 3.515749 8.125021 25 C 6.039190 8.263499 2.856004 4.837379 7.312744 26 C 3.643246 4.128040 4.446671 11.409489 4.248030 27 C 3.952119 4.385782 5.226629 11.642114 4.357477 28 C 4.918927 4.777875 6.574989 12.974513 5.004461 29 C 5.552609 4.951067 7.235638 14.029524 5.518918 30 C 5.332184 4.711062 6.699509 13.846436 5.424419 31 C 4.435198 4.291556 5.366327 12.599317 4.814526 32 H 2.100168 2.148739 6.885949 10.973615 1.081388 33 H 3.241929 2.153459 6.144768 12.585958 3.145405 34 H 3.443892 5.363327 2.010191 8.228216 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025154 36 H 7.347319 9.004025 3.354551 7.716394 8.599031 37 H 7.700595 9.645747 4.088898 5.638206 8.961927 38 H 8.930878 11.043919 5.844187 3.493941 10.136592 39 H 7.083650 9.357094 4.875632 3.497669 8.213509 40 H 5.453523 7.657765 2.495828 5.652341 6.713960 41 H 3.856478 4.717923 4.988228 10.872141 4.372494 42 H 6.461342 5.622914 8.310417 15.045033 6.277032 43 H 6.113333 5.232332 7.451140 14.734225 6.123192 44 H 3.296974 3.924174 3.825354 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047694 2.957848 9.607867 6.689420 47 H 6.661498 7.842824 3.453825 10.519046 7.715660 48 H 5.895607 6.772262 4.157422 11.301404 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910350 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790985 3.907863 4.701208 18 C 6.752526 4.300294 4.268138 3.664742 4.344841 19 C 10.824859 8.918111 8.954649 8.915428 9.236510 20 C 7.604730 5.292656 5.291704 4.925258 5.461590 21 C 8.635642 6.386921 6.566385 6.147953 6.742717 22 C 9.596796 7.465776 7.634574 7.344875 7.855235 23 C 9.653682 7.627993 7.656015 7.542655 7.914031 24 C 8.744910 6.740535 6.597703 6.588671 6.859729 25 C 7.683107 5.526186 5.331795 5.225053 5.556330 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883236 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741535 3.805401 4.755037 4.661642 29 C 4.505434 5.089123 4.347359 5.119208 5.140531 30 C 3.956285 4.385211 3.843009 4.429215 4.714280 31 C 3.284798 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970108 5.605943 5.843113 4.944191 5.711595 37 H 8.835376 6.575814 6.874485 6.320231 7.015886 38 H 10.448270 8.352274 8.609773 8.280079 8.829040 39 H 9.027948 7.177380 6.926028 7.062038 7.208184 40 H 7.096722 4.991543 4.581049 4.591885 4.798156 41 H 4.367044 3.856999 2.731054 3.843269 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107951 43 H 4.457036 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269871 1.424114 2.806147 24 C 5.537403 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638898 7.431944 28 C 6.124172 8.520644 7.937114 11.989096 8.813137 29 C 6.565298 8.951098 8.559979 13.004778 9.582454 30 C 5.851571 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507729 7.753432 32 H 7.057046 8.507907 7.740650 10.170743 8.059787 33 H 5.518748 7.246700 7.083314 11.545644 8.085257 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695620 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705002 2.725786 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912354 7.000303 42 H 7.629593 10.017275 9.638269 14.034360 10.657042 43 H 6.491892 8.693152 8.630864 13.643547 9.852467 44 H 3.087393 4.704213 4.657571 9.628751 5.810781 45 H 2.635487 3.934288 3.485103 7.940276 4.364390 46 H 2.767035 4.827865 4.182985 8.539179 5.062358 47 H 2.709160 4.544882 4.408954 9.405561 5.572301 48 H 3.437284 5.731459 5.399260 10.211815 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729250 27 C 8.786544 9.710290 9.469292 8.228961 7.124394 28 C 10.167529 11.096465 10.839083 9.581546 8.497250 29 C 10.895243 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391080 9.145836 31 C 8.975846 10.115790 10.201885 9.148841 7.875294 32 H 9.038100 9.613051 9.299429 8.348143 7.687470 33 H 9.095380 10.151501 10.316425 9.440593 8.298576 34 H 5.222339 6.105611 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142796 1.084555 41 H 8.376252 9.187214 8.812777 7.516662 6.511048 42 H 11.975129 12.993441 12.840455 11.623784 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800200 7.975523 8.298643 7.513061 6.253808 45 H 5.387976 6.442661 6.650920 5.853925 4.671860 46 H 6.405686 7.389110 7.279689 6.133615 4.911918 47 H 6.747354 7.898612 8.070648 7.123012 5.823593 48 H 7.807942 8.906282 8.912277 7.802882 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137270 5.033451 5.599908 6.218224 6.294825 33 H 3.331190 4.159327 4.558573 4.299045 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385500 9.232231 10.594553 11.206644 10.528680 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172408 8.265988 9.571938 10.681426 10.616889 40 H 5.888070 6.165052 7.521652 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367960 3.681515 4.792439 5.532289 5.331660 47 H 4.013161 4.697799 5.624835 5.984402 5.466739 48 H 2.673780 3.133151 3.901838 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317582 5.221537 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768308 9.359240 8.087267 5.301962 5.188678 37 H 9.148132 9.514224 9.191475 5.773452 6.829424 38 H 11.056752 10.465513 10.980443 7.143301 8.951946 39 H 9.446261 8.324573 9.793604 5.017468 8.071791 40 H 7.105983 7.098508 7.729702 2.723035 5.608295 41 H 3.368773 4.893387 4.849417 3.167186 4.476707 42 H 3.388084 6.892948 5.063737 6.928185 6.006459 43 H 2.136554 7.015325 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730984 2.411617 3.244076 46 H 4.338789 7.413632 6.377344 2.599426 3.061066 47 H 4.487574 8.574617 6.704550 3.878335 2.513375 48 H 3.170201 7.589855 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448321 5.499927 42 H 11.038927 12.289242 14.000288 11.671774 9.542825 43 H 9.615555 11.148971 13.137813 11.564773 9.231446 44 H 5.563127 6.821615 8.796149 8.043345 5.808974 45 H 4.830385 5.587912 7.306129 6.369209 4.284220 46 H 5.851981 6.835933 8.407984 6.369383 4.053438 47 H 5.453081 6.920829 8.816594 7.552858 5.192769 48 H 6.739347 8.086655 9.892515 8.071559 5.697265 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469728 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493977 6.183937 4.677958 4.361586 47 H 4.837101 6.901371 6.074939 4.793385 4.918254 48 H 3.442178 5.181586 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849985032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1829. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1829. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2755 402. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000605 -0.000000400 0.000001533 2 9 -0.000001372 0.000000082 0.000001278 3 9 -0.000002742 0.000000755 -0.000000903 4 8 -0.000000471 0.000000162 -0.000000434 5 7 -0.000000450 0.000000117 -0.000000083 6 7 -0.000000270 0.000000205 -0.000000761 7 7 -0.000001022 0.000000262 -0.000000422 8 7 0.000000647 -0.000000186 0.000000259 9 7 0.000003552 -0.000000462 -0.000002080 10 6 -0.000000554 0.000000260 -0.000000869 11 6 -0.000000949 0.000000217 0.000000046 12 6 -0.000000259 0.000000037 0.000000397 13 6 -0.000000684 0.000000090 0.000000237 14 6 -0.000000449 0.000000022 0.000000714 15 6 -0.000000859 0.000000079 0.000000605 16 6 0.000000258 -0.000000189 0.000000792 17 6 0.000001376 -0.000000464 0.000001103 18 6 0.000001261 -0.000000360 0.000000399 19 6 0.000003254 -0.000000522 -0.000001535 20 6 0.000001755 -0.000000378 -0.000000154 21 6 0.000002383 -0.000000525 -0.000000004 22 6 0.000002842 -0.000000569 -0.000000421 23 6 0.000002693 -0.000000434 -0.000001133 24 6 0.000002053 -0.000000255 -0.000001321 25 6 0.000001509 -0.000000192 -0.000000769 26 6 -0.000001387 0.000000310 0.000000215 27 6 -0.000001752 0.000000465 -0.000000376 28 6 -0.000002385 0.000000616 -0.000000367 29 6 -0.000002714 0.000000570 0.000000206 30 6 -0.000002397 0.000000435 0.000000756 31 6 -0.000001718 0.000000260 0.000000767 32 1 -0.000000563 0.000000353 -0.000001390 33 1 -0.000001082 0.000000149 0.000000615 34 1 -0.000000012 0.000000082 -0.000000413 35 1 -0.000000667 -0.000000044 0.000001233 36 1 0.000001815 -0.000000624 0.000001336 37 1 0.000002600 -0.000000673 0.000000521 38 1 0.000003411 -0.000000714 -0.000000354 39 1 0.000001883 -0.000000152 -0.000001757 40 1 0.000001052 -0.000000101 -0.000000864 41 1 -0.000001489 0.000000451 -0.000000789 42 1 -0.000003255 0.000000710 0.000000171 43 1 -0.000002604 0.000000394 0.000001197 44 1 -0.000000324 -0.000000072 0.000000859 45 1 0.000000254 -0.000000109 0.000000196 46 1 -0.000000688 0.000000128 0.000000127 47 1 -0.000000715 0.000000007 0.000000992 48 1 -0.000001370 0.000000206 0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003552 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000016 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 Trust test= 0.00D+00 RLast= 6.92D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.63961933D-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= 1.66728371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000252 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 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0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 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-0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 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 0.000003 0.000004 YES Predicted change in Energy=-3.047347D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732517 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389830 9.349993 -0.061224 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092980 11.284485 4.951489 6 7 0 2.380359 11.051876 5.318093 7 7 0 2.220248 12.969415 4.100024 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539810 3.964047 12.103399 10 6 0 3.003848 12.093693 4.783390 11 6 0 1.024063 12.419382 4.223704 12 6 0 0.045829 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223250 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270195 7.079251 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157584 7.392681 8.099641 18 6 0 -0.862688 7.023908 7.818929 19 6 0 2.790179 4.486665 11.374264 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219874 10.101288 22 6 0 0.645795 5.601359 10.966849 23 6 0 1.875802 5.122804 10.486940 24 6 0 2.198797 5.276641 9.130309 25 6 0 1.304630 5.896006 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251477 1.988598 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760945 10.509900 2.234351 32 1 0 4.070345 12.227338 4.902232 33 1 0 0.090703 12.798654 3.829354 34 1 0 1.032282 7.882797 5.316704 35 1 0 -2.099169 8.953714 4.149173 36 1 0 -2.714831 7.264419 9.016371 37 1 0 -1.179099 6.595647 10.492201 38 1 0 0.396908 5.487938 12.016531 39 1 0 3.148571 4.907453 8.758163 40 1 0 1.552447 6.009479 7.223281 41 1 0 1.997060 8.581106 2.381976 42 1 0 0.521072 10.960454 -0.869284 43 1 0 -1.421842 11.678351 0.572184 44 1 0 -0.907443 10.855146 5.170800 45 1 0 0.181780 9.945581 6.231837 46 1 0 -0.407542 6.442086 3.701686 47 1 0 -2.179266 6.492771 3.644795 48 1 0 -1.228694 7.381411 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791635 0.000000 5 N 5.390531 3.511874 5.527329 3.005355 0.000000 6 N 6.195252 4.786571 5.642123 3.102067 1.358620 7 N 7.521481 4.639832 5.517695 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353237 9.107035 10.522624 10 C 7.371356 5.257156 5.601357 4.200872 2.081944 11 C 6.333111 3.419198 5.444913 4.108493 1.349967 12 C 3.972753 2.954429 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193254 7.170871 2.972288 4.316165 17 C 1.712778 6.225655 9.545144 5.027331 5.968515 18 C 2.547732 6.283743 8.836649 4.141416 5.495395 19 C 8.185857 11.530427 12.433126 8.066908 9.504887 20 C 3.980545 7.573195 9.575705 4.831141 6.284407 21 C 4.689027 8.672846 10.953683 6.185117 7.344654 22 C 6.064040 9.901533 11.777619 7.072149 8.287488 23 C 6.766773 10.173406 11.375286 6.857110 8.319876 24 C 6.303004 9.258990 10.055494 5.665710 7.401321 25 C 4.991266 7.934451 9.086664 4.519700 6.333493 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537796 29 C 7.772226 3.622122 2.354022 4.941210 4.900572 30 C 6.839014 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287190 6.308311 5.978223 4.876678 3.123476 33 H 6.261986 2.781403 5.684703 4.652532 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316082 6.167300 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089028 6.869034 37 H 4.402770 8.686781 11.475995 6.703902 7.605724 38 H 6.756448 10.767655 12.835863 8.107757 9.165113 39 H 7.133432 9.701816 9.904213 5.828867 7.706021 40 H 4.942601 7.310854 8.057559 3.620669 5.761756 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803281 4.510668 2.595920 5.984756 5.857770 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722410 2.353769 6.364870 3.362122 2.057698 45 H 3.608893 3.924613 6.695732 2.604274 2.064520 46 H 4.261738 4.762672 5.517310 2.577103 5.221341 47 H 3.561549 4.510442 6.540255 3.914635 5.947737 48 H 4.657980 3.647269 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880386 12.119898 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952668 0.000000 11 C 2.215242 1.322381 5.802420 11.828409 2.082996 12 C 2.447473 3.601515 3.330018 10.004802 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342600 6.713839 16 C 4.969038 6.487230 1.306935 8.894886 6.191882 17 C 6.459075 8.140167 2.311142 7.761824 7.728998 18 C 5.744220 7.660536 1.378913 6.863047 7.061680 19 C 8.941318 11.189122 6.481599 1.169066 10.067380 20 C 6.237572 8.344117 2.458080 5.399326 7.546451 21 C 7.286040 9.360429 3.740119 4.834659 8.561282 22 C 8.038986 10.194138 4.881402 3.513952 9.270706 23 C 7.881971 10.123273 5.089519 2.593180 9.077239 24 C 6.922377 9.191464 4.239566 3.515749 8.125024 25 C 6.039192 8.263501 2.856004 4.837378 7.312745 26 C 3.643246 4.128039 4.446671 11.409489 4.248030 27 C 3.952118 4.385779 5.226629 11.642113 4.357476 28 C 4.918926 4.777872 6.574988 12.974511 5.004459 29 C 5.552609 4.951065 7.235638 14.029523 5.518918 30 C 5.332185 4.711062 6.699509 13.846436 5.424420 31 C 4.435200 4.291558 5.366327 12.599318 4.814528 32 H 2.100168 2.148739 6.885948 10.973616 1.081388 33 H 3.241929 2.153459 6.144769 12.585963 3.145405 34 H 3.443890 5.363325 2.010191 8.228216 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347316 9.004024 3.354551 7.716394 8.599029 37 H 7.700592 9.645746 4.088898 5.638207 8.961924 38 H 8.930877 11.043919 5.844187 3.493941 10.136590 39 H 7.083655 9.357098 4.875632 3.497669 8.213514 40 H 5.453527 7.657768 2.495828 5.652341 6.713963 41 H 3.856476 4.717919 4.988227 10.872138 4.372492 42 H 6.461342 5.622912 8.310417 15.045032 6.277032 43 H 6.113334 5.232334 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825356 10.739006 4.120956 45 H 2.625370 4.224163 2.732719 9.029416 3.830986 46 H 5.624530 7.047694 2.957848 9.607864 6.689419 47 H 6.661498 7.842824 3.453825 10.519043 7.715660 48 H 5.895607 6.772261 4.157422 11.301402 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100246 4.665223 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824864 8.918114 8.954650 8.915427 9.236508 20 C 7.604732 5.292657 5.291704 4.925257 5.461590 21 C 8.635642 6.386922 6.566385 6.147953 6.742717 22 C 9.596798 7.465778 7.634574 7.344875 7.855235 23 C 9.653685 7.627996 7.656016 7.542655 7.914029 24 C 8.744914 6.740539 6.597703 6.588671 6.859726 25 C 7.683110 5.526189 5.331796 5.225052 5.556328 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661643 29 C 4.505432 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385210 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728253 5.888662 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605942 5.843113 4.944191 5.711595 37 H 8.835376 6.575813 6.874484 6.320230 7.015887 38 H 10.448272 8.352275 8.609773 8.280079 8.829040 39 H 9.027953 7.177385 6.926030 7.062038 7.208181 40 H 7.096725 4.991547 4.581050 4.591884 4.798154 41 H 4.367040 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136786 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638897 7.431943 28 C 6.124172 8.520644 7.937114 11.989095 8.813136 29 C 6.565299 8.951098 8.559978 13.004778 9.582454 30 C 5.851572 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507730 7.753433 32 H 7.057045 8.507904 7.740648 10.170745 8.059786 33 H 5.518749 7.246702 7.083316 11.545649 8.085259 34 H 2.499448 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833329 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912353 7.000301 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693152 8.630864 13.643548 9.852467 44 H 3.087394 4.704214 4.657573 9.628755 5.810784 45 H 2.635486 3.934286 3.485104 7.940281 4.364392 46 H 2.767035 4.827866 4.182985 8.539176 5.062357 47 H 2.709160 4.544883 4.408954 9.405558 5.572300 48 H 3.437284 5.731460 5.399260 10.211813 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469291 8.228961 7.124394 28 C 10.167528 11.096464 10.839082 9.581545 8.497249 29 C 10.895242 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975846 10.115791 10.201886 9.148842 7.875294 32 H 9.038097 9.613050 9.299430 8.348145 7.687472 33 H 9.095382 10.151504 10.316429 9.440597 8.298579 34 H 5.222338 6.105610 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187212 8.812775 7.516661 6.511047 42 H 11.975128 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800202 7.975526 8.298647 7.513066 6.253812 45 H 5.387977 6.442663 6.650924 5.853930 4.671864 46 H 6.405685 7.389109 7.279687 6.133613 4.911915 47 H 6.747354 7.898611 8.070646 7.123009 5.823591 48 H 7.807942 8.906281 8.912275 7.802880 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137271 5.033450 5.599907 6.218225 6.294827 33 H 3.331188 4.159323 4.558569 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940054 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385500 9.232230 10.594552 11.206643 10.528680 38 H 10.114413 10.744325 12.131001 12.924275 12.415009 39 H 8.172409 8.265987 9.571937 10.681426 10.616890 40 H 5.888070 6.165051 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367960 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673780 3.133152 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317580 5.221536 0.000000 35 H 2.806974 7.024716 4.436371 3.509413 0.000000 36 H 7.768308 9.359237 8.087269 5.301961 5.188678 37 H 9.148132 9.514219 9.191476 5.773451 6.829423 38 H 11.056752 10.465510 10.980446 7.143300 8.951946 39 H 9.446262 8.324578 9.793609 5.017469 8.071791 40 H 7.105983 7.098511 7.729705 2.723037 5.608295 41 H 3.368773 4.893385 4.849414 3.167185 4.476708 42 H 3.388084 6.892948 5.063733 6.928185 6.006461 43 H 2.136554 7.015328 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338788 7.413632 6.377344 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170200 7.589856 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933409 10.244649 7.448320 5.499926 42 H 11.038927 12.289241 14.000288 11.671774 9.542824 43 H 9.615556 11.148971 13.137814 11.564774 9.231447 44 H 5.563128 6.821616 8.796152 8.043350 5.808978 45 H 4.830384 5.587911 7.306130 6.369215 4.284225 46 H 5.851982 6.835933 8.407983 6.369380 4.053435 47 H 5.453082 6.920830 8.816593 7.552855 5.192766 48 H 6.739348 8.086655 9.892514 8.071556 5.697263 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469728 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074939 4.793385 4.918254 48 H 3.442179 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850172777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2509 556. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3040 1533. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000650 -0.000000367 0.000001509 2 9 -0.000001316 0.000000098 0.000001276 3 9 -0.000002693 0.000000757 -0.000000931 4 8 -0.000000455 0.000000177 -0.000000423 5 7 -0.000000433 0.000000152 -0.000000071 6 7 -0.000000303 0.000000111 -0.000000655 7 7 -0.000001057 0.000000360 -0.000000463 8 7 0.000000471 -0.000000132 0.000000238 9 7 0.000003573 -0.000000489 -0.000002033 10 6 -0.000000630 0.000000277 -0.000000915 11 6 -0.000000850 0.000000147 0.000000147 12 6 -0.000000265 -0.000000012 0.000000295 13 6 -0.000000630 0.000000126 0.000000201 14 6 -0.000000558 -0.000000036 0.000000800 15 6 -0.000000822 0.000000103 0.000000643 16 6 0.000000349 -0.000000220 0.000000781 17 6 0.000001401 -0.000000532 0.000001113 18 6 0.000001285 -0.000000342 0.000000391 19 6 0.000003409 -0.000000613 -0.000001430 20 6 0.000001687 -0.000000374 0.000000018 21 6 0.000002474 -0.000000553 -0.000000076 22 6 0.000002623 -0.000000451 -0.000000460 23 6 0.000002590 -0.000000363 -0.000001170 24 6 0.000002099 -0.000000242 -0.000001484 25 6 0.000001487 -0.000000202 -0.000000778 26 6 -0.000001418 0.000000283 0.000000187 27 6 -0.000001689 0.000000411 -0.000000337 28 6 -0.000002421 0.000000593 -0.000000357 29 6 -0.000002793 0.000000633 0.000000177 30 6 -0.000002358 0.000000382 0.000000794 31 6 -0.000001793 0.000000331 0.000000737 32 1 -0.000000519 0.000000353 -0.000001413 33 1 -0.000001126 0.000000161 0.000000570 34 1 -0.000000025 0.000000059 -0.000000411 35 1 -0.000000663 -0.000000044 0.000001212 36 1 0.000001828 -0.000000620 0.000001313 37 1 0.000002617 -0.000000687 0.000000521 38 1 0.000003434 -0.000000738 -0.000000320 39 1 0.000001935 -0.000000170 -0.000001745 40 1 0.000001063 -0.000000106 -0.000000861 41 1 -0.000001487 0.000000469 -0.000000803 42 1 -0.000003246 0.000000703 0.000000182 43 1 -0.000002602 0.000000395 0.000001198 44 1 -0.000000304 -0.000000066 0.000000851 45 1 0.000000273 -0.000000085 0.000000246 46 1 -0.000000695 0.000000142 0.000000132 47 1 -0.000000725 0.000000005 0.000000995 48 1 -0.000001373 0.000000215 0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003573 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000036 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 Trust test= 0.00D+00 RLast= 6.74D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-8.44966492D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000318 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 -0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 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A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 -0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 -0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 -0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 -0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 -0.00000 0.00000 -0.00000 -0.00000 1.98707 A40 2.13953 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2.09860 A59 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08829 A60 2.09317 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A61 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A62 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A63 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A64 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A68 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 -0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A78 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 -0.00000 0.00000 -0.00000 -0.00000 2.12053 A80 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A81 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A82 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 A83 2.15122 0.00000 0.00000 0.00000 0.00000 2.15122 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12077 -0.00000 0.00000 -0.00000 -0.00000 -3.12078 D5 1.21597 0.00000 0.00000 0.00000 0.00000 1.21597 D6 -0.88240 0.00000 0.00000 0.00000 0.00000 -0.88239 D7 -2.97685 0.00000 0.00000 0.00000 0.00000 -2.97685 D8 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D9 3.04117 -0.00000 0.00000 -0.00000 -0.00000 3.04117 D10 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D11 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0.00000 0.00000 -3.14094 D30 1.21866 0.00000 0.00000 0.00000 0.00000 1.21866 D31 -2.95184 0.00000 0.00000 0.00000 0.00000 -2.95184 D32 -0.83302 0.00000 0.00000 0.00000 0.00000 -0.83302 D33 -2.95927 0.00000 0.00000 0.00000 0.00000 -2.95926 D34 -0.84658 0.00000 0.00000 0.00000 0.00000 -0.84658 D35 1.27224 -0.00000 0.00000 0.00000 0.00000 1.27224 D36 -0.87873 0.00000 0.00000 0.00000 0.00000 -0.87873 D37 1.23395 0.00000 0.00000 0.00000 0.00000 1.23395 D38 -2.93041 -0.00000 0.00000 0.00000 0.00000 -2.93041 D39 -0.99108 0.00000 0.00000 0.00000 0.00000 -0.99108 D40 1.14850 0.00000 0.00000 0.00000 0.00000 1.14850 D41 -3.07705 0.00000 0.00000 0.00000 0.00000 -3.07705 D42 -3.09853 -0.00000 0.00000 0.00000 0.00000 -3.09853 D43 -0.95895 0.00000 0.00000 0.00000 0.00000 -0.95895 D44 1.09869 0.00000 0.00000 0.00000 0.00000 1.09869 D45 1.06548 0.00000 0.00000 0.00000 0.00000 1.06549 D46 -3.07812 0.00000 0.00000 0.00000 0.00000 -3.07812 D47 -1.02049 0.00000 0.00000 0.00000 0.00000 -1.02049 D48 0.01566 0.00000 0.00000 0.00000 0.00000 0.01566 D49 -3.09956 0.00000 0.00000 0.00000 0.00000 -3.09956 D50 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 D51 -1.01524 0.00000 0.00000 0.00000 0.00000 -1.01524 D52 -2.07864 0.00000 0.00000 0.00000 0.00000 -2.07864 D53 1.08932 0.00000 0.00000 0.00000 0.00000 1.08932 D54 1.02079 0.00000 0.00000 -0.00000 -0.00000 1.02079 D55 3.11785 0.00000 0.00000 -0.00000 -0.00000 3.11785 D56 -1.07039 0.00000 0.00000 -0.00000 -0.00000 -1.07039 D57 -1.11987 -0.00000 0.00000 -0.00000 -0.00000 -1.11987 D58 0.97719 -0.00000 0.00000 -0.00000 -0.00000 0.97719 D59 3.07214 -0.00000 0.00000 -0.00000 -0.00000 3.07214 D60 3.09148 -0.00000 0.00000 -0.00000 -0.00000 3.09148 D61 -1.09465 -0.00000 0.00000 -0.00000 -0.00000 -1.09465 D62 1.00030 -0.00000 0.00000 -0.00000 -0.00000 1.00030 D63 2.27946 0.00000 0.00000 0.00000 0.00000 2.27947 D64 -0.86686 0.00000 0.00000 0.00000 0.00000 -0.86686 D65 -1.85464 -0.00000 0.00000 0.00000 0.00000 -1.85464 D66 1.28222 -0.00000 0.00000 0.00000 0.00000 1.28222 D67 0.22732 0.00000 0.00000 0.00000 0.00000 0.22732 D68 -2.91900 0.00000 0.00000 0.00000 0.00000 -2.91900 D69 -0.00815 -0.00000 0.00000 -0.00000 -0.00000 -0.00815 D70 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D71 3.11546 0.00000 0.00000 0.00000 0.00000 3.11546 D72 -0.01796 -0.00000 0.00000 -0.00000 -0.00000 -0.01796 D73 3.00469 -0.00000 0.00000 0.00000 0.00000 3.00469 D74 -0.13759 0.00000 0.00000 0.00000 0.00000 -0.13759 D75 -0.14549 0.00000 0.00000 0.00000 0.00000 -0.14549 D76 2.99541 0.00000 0.00000 0.00000 0.00000 2.99541 D77 3.13635 0.00000 0.00000 0.00000 0.00000 3.13635 D78 -0.01680 0.00000 0.00000 0.00000 0.00000 -0.01680 D79 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D80 3.12547 0.00000 0.00000 0.00000 0.00000 3.12547 D81 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D82 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D83 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D84 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D85 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D86 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D87 -3.12735 0.00000 0.00000 0.00000 0.00000 -3.12735 D88 0.00890 0.00000 0.00000 0.00000 0.00000 0.00890 D89 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D90 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D91 0.00416 0.00000 0.00000 -0.00000 -0.00000 0.00416 D92 -3.13587 -0.00000 0.00000 -0.00000 -0.00000 -3.13587 D93 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D98 -3.13541 -0.00000 0.00000 -0.00000 -0.00000 -3.13541 D99 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D100 0.00433 -0.00000 0.00000 -0.00000 -0.00000 0.00433 D101 -3.12288 -0.00000 0.00000 -0.00000 -0.00000 -3.12288 D102 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.547520D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119135 6.732516 2 9 0 -1.803772 10.940496 2.996054 3 9 0 2.389826 9.349991 -0.061227 4 8 0 1.184742 8.320881 4.460772 5 7 0 1.092983 11.284483 4.951489 6 7 0 2.380362 11.051874 5.318091 7 7 0 2.220248 12.969415 4.100025 8 7 0 -0.463667 7.306940 6.529713 9 7 0 3.539811 3.964053 12.103404 10 6 0 3.003850 12.093691 4.783388 11 6 0 1.024064 12.419381 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270196 7.079252 3.493594 16 6 0 -1.411892 7.883537 5.839436 17 6 0 -2.157585 7.392677 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790180 4.486669 11.374267 20 6 0 0.071712 6.376192 8.740875 21 6 0 -0.238647 6.219871 10.101287 22 6 0 0.645793 5.601358 10.966849 23 6 0 1.875802 5.122807 10.486942 24 6 0 2.198798 5.276645 9.130311 25 6 0 1.304632 5.896009 8.273030 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243578 9.251476 1.988597 28 6 0 1.342939 9.736413 0.693250 29 6 0 0.407535 10.602376 0.147272 30 6 0 -0.664470 10.996175 0.941097 31 6 0 -0.760944 10.509902 2.234352 32 1 0 4.070348 12.227337 4.902228 33 1 0 0.090703 12.798654 3.829359 34 1 0 1.032282 7.882794 5.316702 35 1 0 -2.099169 8.953715 4.149173 36 1 0 -2.714833 7.264415 9.016369 37 1 0 -1.179102 6.595642 10.492199 38 1 0 0.396904 5.487936 12.016531 39 1 0 3.148575 4.907460 8.758166 40 1 0 1.552450 6.009483 7.223283 41 1 0 1.997058 8.581103 2.381972 42 1 0 0.521069 10.960455 -0.869284 43 1 0 -1.421841 11.678355 0.572187 44 1 0 -0.907440 10.855145 5.170802 45 1 0 0.181784 9.945578 6.231837 46 1 0 -0.407544 6.442086 3.701684 47 1 0 -2.179268 6.492772 3.644794 48 1 0 -1.228696 7.381413 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669830 4.235445 4.791636 0.000000 5 N 5.390533 3.511871 5.527331 3.005356 0.000000 6 N 6.195256 4.786568 5.642124 3.102068 1.358620 7 N 7.521482 4.639828 5.517700 4.776116 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655767 13.353241 9.107037 10.522620 10 C 7.371359 5.257152 5.601359 4.200873 2.081944 11 C 6.333112 3.419194 5.444917 4.108494 1.349967 12 C 3.972755 2.954428 5.855868 2.424920 1.445254 13 C 4.000770 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767843 3.929561 5.584691 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972288 4.316165 17 C 1.712778 6.225655 9.545144 5.027332 5.968517 18 C 2.547732 6.283743 8.836650 4.141416 5.495396 19 C 8.185857 11.530425 12.433129 8.066909 9.504884 20 C 3.980545 7.573194 9.575706 4.831142 6.284406 21 C 4.689026 8.672845 10.953685 6.185118 7.344654 22 C 6.064040 9.901532 11.777622 7.072150 8.287487 23 C 6.766773 10.173405 11.375288 6.857111 8.319873 24 C 6.303004 9.258989 10.055496 5.665710 7.401317 25 C 4.991267 7.934450 9.086665 4.519700 6.333489 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027777 4.537797 29 C 7.772226 3.622122 2.354022 4.941210 4.900573 30 C 6.839014 2.350311 3.611551 4.792171 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287193 6.308307 5.978224 4.876679 3.123476 33 H 6.261985 2.781399 5.684709 4.652533 2.134586 34 H 4.176944 4.772646 5.737396 0.973540 3.421776 35 H 2.827727 2.316083 6.167299 3.358816 4.033116 36 H 2.444855 7.112510 10.621202 6.089029 6.869036 37 H 4.402769 8.686780 11.475997 6.703904 7.605726 38 H 6.756448 10.767654 12.835866 8.107759 9.165113 39 H 7.133432 9.701814 9.904216 5.828866 7.706015 40 H 4.942602 7.310853 8.057560 3.620668 5.761752 41 H 6.559473 4.515544 2.591270 2.246993 3.837712 42 H 8.803280 4.510668 2.595920 5.984756 5.857771 43 H 7.264572 2.562312 4.511242 5.760903 5.065349 44 H 3.722411 2.353768 6.364871 3.362122 2.057698 45 H 3.608896 3.924612 6.695733 2.604273 2.064520 46 H 4.261737 4.762674 5.517309 2.577103 5.221341 47 H 3.561547 4.510444 6.540254 3.914635 5.947737 48 H 4.657978 3.647271 4.821306 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277342 0.000000 8 N 4.856034 6.720894 0.000000 9 N 9.880385 12.119895 7.633397 0.000000 10 C 1.326660 1.359378 6.163304 10.952666 0.000000 11 C 2.215242 1.322381 5.802419 11.828406 2.082995 12 C 2.447473 3.601515 3.330016 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046594 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695356 6.873498 3.149659 10.342604 6.713839 16 C 4.969039 6.487230 1.306935 8.894887 6.191883 17 C 6.459078 8.140169 2.311142 7.761824 7.729002 18 C 5.744222 7.660537 1.378913 6.863048 7.061682 19 C 8.941316 11.189119 6.481600 1.169066 10.067379 20 C 6.237573 8.344117 2.458080 5.399326 7.546452 21 C 7.286043 9.360430 3.740119 4.834659 8.561284 22 C 8.038988 10.194138 4.881402 3.513952 9.270707 23 C 7.881969 10.123271 5.089520 2.593180 9.077238 24 C 6.922373 9.191460 4.239566 3.515750 8.125021 25 C 6.039190 8.263498 2.856004 4.837379 7.312743 26 C 3.643245 4.128039 4.446671 11.409490 4.248030 27 C 3.952119 4.385783 5.226629 11.642115 4.357477 28 C 4.918927 4.777875 6.574989 12.974514 5.004460 29 C 5.552609 4.951067 7.235638 14.029525 5.518917 30 C 5.332183 4.711062 6.699509 13.846437 5.424418 31 C 4.435198 4.291556 5.366327 12.599318 4.814525 32 H 2.100168 2.148739 6.885949 10.973616 1.081388 33 H 3.241929 2.153459 6.144768 12.585958 3.145405 34 H 3.443892 5.363328 2.010191 8.228217 4.680082 35 H 5.082798 5.897934 3.324712 10.952836 6.025154 36 H 7.347321 9.004027 3.354551 7.716394 8.599033 37 H 7.700597 9.645748 4.088898 5.638207 8.961929 38 H 8.930879 11.043920 5.844187 3.493941 10.136593 39 H 7.083650 9.357093 4.875633 3.497670 8.213509 40 H 5.453522 7.657764 2.495829 5.652342 6.713959 41 H 3.856478 4.717923 4.988227 10.872142 4.372494 42 H 6.461341 5.622914 8.310417 15.045034 6.277032 43 H 6.113332 5.232332 7.451140 14.734226 6.123191 44 H 3.296974 3.924173 3.825354 10.739001 4.120956 45 H 2.625371 4.224163 2.732718 9.029412 3.830986 46 H 5.624530 7.047694 2.957849 9.607869 6.689420 47 H 6.661498 7.842824 3.453826 10.519047 7.715660 48 H 5.895607 6.772261 4.157422 11.301406 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100246 4.665224 4.790985 3.907863 4.701207 18 C 6.752526 4.300294 4.268138 3.664742 4.344841 19 C 10.824860 8.918111 8.954650 8.915429 9.236511 20 C 7.604730 5.292656 5.291704 4.925258 5.461591 21 C 8.635642 6.386921 6.566385 6.147953 6.742717 22 C 9.596796 7.465776 7.634574 7.344875 7.855236 23 C 9.653682 7.627993 7.656015 7.542656 7.914032 24 C 8.744909 6.740534 6.597702 6.588672 6.859730 25 C 7.683107 5.526185 5.331795 5.225053 5.556331 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883237 3.605630 2.533142 3.606132 3.647277 28 C 4.445686 4.741536 3.805401 4.755037 4.661642 29 C 4.505434 5.089123 4.347359 5.119208 5.140531 30 C 3.956285 4.385211 3.843009 4.429215 4.714280 31 C 3.284798 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888662 34 H 4.666405 2.635005 1.925440 2.499081 3.044800 35 H 4.665938 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605944 5.843114 4.944191 5.711594 37 H 8.835377 6.575814 6.874485 6.320230 7.015886 38 H 10.448271 8.352274 8.609774 8.280079 8.829041 39 H 9.027947 7.177380 6.926028 7.062039 7.208186 40 H 7.096721 4.991542 4.581049 4.591885 4.798157 41 H 4.367045 3.856999 2.731054 3.843268 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107951 43 H 4.457036 5.054903 4.690579 5.111397 5.450629 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735016 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010712 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450901 2.425881 23 C 6.326917 5.207661 4.269872 1.424115 2.806148 24 C 5.537403 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716283 1.403406 26 C 3.852337 6.212165 5.755862 10.343489 6.781645 27 C 4.873576 7.236566 6.587199 10.638899 7.431944 28 C 6.124172 8.520644 7.937114 11.989097 8.813137 29 C 6.565298 8.951098 8.559979 13.004779 9.582454 30 C 5.851571 8.152259 7.944985 12.773383 9.095205 31 C 4.507566 6.787436 6.584072 11.507730 7.753432 32 H 7.057046 8.507909 7.740651 10.170744 8.059788 33 H 5.518748 7.246701 7.083314 11.545644 8.085256 34 H 2.499448 4.261479 3.254188 7.163656 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937629 37 H 4.833329 2.705002 2.725785 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672603 3.409497 39 H 6.178502 5.896210 4.631603 2.673854 3.409481 40 H 3.770204 4.055316 2.686399 4.591471 2.151778 41 H 4.905262 7.166947 6.337468 9.912355 7.000303 42 H 7.629593 10.017275 9.638269 14.034361 10.657042 43 H 6.491892 8.693152 8.630864 13.643548 9.852467 44 H 3.087393 4.704214 4.657571 9.628751 5.810781 45 H 2.635487 3.934289 3.485104 7.940277 4.364390 46 H 2.767035 4.827865 4.182986 8.539181 5.062359 47 H 2.709160 4.544881 4.408954 9.405562 5.572301 48 H 3.437284 5.731459 5.399260 10.211817 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426961 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729250 27 C 8.786544 9.710290 9.469292 8.228961 7.124394 28 C 10.167529 11.096465 10.839083 9.581546 8.497250 29 C 10.895243 11.921837 11.793654 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391080 9.145835 31 C 8.975846 10.115790 10.201885 9.148841 7.875293 32 H 9.038101 9.613053 9.299430 8.348143 7.687470 33 H 9.095380 10.151501 10.316425 9.440592 8.298576 34 H 5.222339 6.105611 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226575 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873356 3.397385 2.142796 1.084555 41 H 8.376252 9.187214 8.812778 7.516662 6.511048 42 H 11.975129 12.993441 12.840455 11.623784 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800200 7.975523 8.298643 7.513061 6.253808 45 H 5.387976 6.442661 6.650920 5.853924 4.671859 46 H 6.405686 7.389111 7.279690 6.133617 4.911919 47 H 6.747354 7.898612 8.070649 7.123013 5.823594 48 H 7.807942 8.906283 8.912278 7.802883 6.527035 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137270 5.033450 5.599907 6.218223 6.294824 33 H 3.331190 4.159327 4.558574 4.299045 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256385 8.307046 9.583872 9.977578 9.129077 37 H 8.385500 9.232231 10.594553 11.206644 10.528680 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172408 8.265988 9.571938 10.681427 10.616889 40 H 5.888070 6.165051 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367959 3.681514 4.792438 5.532289 5.331659 47 H 4.013161 4.697799 5.624835 5.984401 5.466739 48 H 2.673780 3.133151 3.901837 4.280964 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780011 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317582 5.221537 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768309 9.359243 8.087269 5.301962 5.188678 37 H 9.148132 9.514225 9.191475 5.773453 6.829423 38 H 11.056752 10.465515 10.980444 7.143301 8.951945 39 H 9.446261 8.324573 9.793604 5.017468 8.071791 40 H 7.105983 7.098507 7.729701 2.723035 5.608295 41 H 3.368773 4.893387 4.849418 3.167186 4.476707 42 H 3.388084 6.892947 5.063737 6.928185 6.006459 43 H 2.136554 7.015324 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465639 45 H 4.145731 4.700555 3.730984 2.411617 3.244076 46 H 4.338788 7.413632 6.377344 2.599427 3.061066 47 H 4.487574 8.574617 6.704549 3.878336 2.513375 48 H 3.170200 7.589855 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673302 2.456501 0.000000 39 H 6.324670 4.958389 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244652 7.448322 5.499927 42 H 11.038927 12.289242 14.000289 11.671775 9.542824 43 H 9.615556 11.148970 13.137813 11.564773 9.231446 44 H 5.563128 6.821615 8.796149 8.043344 5.808974 45 H 4.830387 5.587912 7.306129 6.369209 4.284219 46 H 5.851981 6.835933 8.407985 6.369385 4.053440 47 H 5.453080 6.920828 8.816594 7.552860 5.192770 48 H 6.739347 8.086654 9.892515 8.071560 5.697267 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469728 7.181296 6.132355 1.771868 0.000000 46 H 3.478382 6.493976 6.183936 4.677958 4.361587 47 H 4.837101 6.901370 6.074939 4.793385 4.918254 48 H 3.442178 5.181586 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849402710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000001 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1826. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2039 95. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1826. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1275 225. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000620 -0.000000401 0.000001526 2 9 -0.000001350 0.000000070 0.000001267 3 9 -0.000002751 0.000000757 -0.000000899 4 8 -0.000000477 0.000000163 -0.000000421 5 7 -0.000000469 0.000000102 -0.000000071 6 7 -0.000000273 0.000000202 -0.000000759 7 7 -0.000001048 0.000000266 -0.000000423 8 7 0.000000646 -0.000000165 0.000000204 9 7 0.000003617 -0.000000511 -0.000002014 10 6 -0.000000528 0.000000261 -0.000000869 11 6 -0.000000918 0.000000219 0.000000045 12 6 -0.000000252 0.000000031 0.000000376 13 6 -0.000000672 0.000000088 0.000000233 14 6 -0.000000460 0.000000021 0.000000741 15 6 -0.000000863 0.000000079 0.000000601 16 6 0.000000248 -0.000000185 0.000000777 17 6 0.000001346 -0.000000448 0.000001090 18 6 0.000001235 -0.000000358 0.000000412 19 6 0.000002847 -0.000000232 -0.000001937 20 6 0.000001770 -0.000000391 -0.000000119 21 6 0.000002448 -0.000000581 0.000000104 22 6 0.000003076 -0.000000661 -0.000000514 23 6 0.000002807 -0.000000515 -0.000001014 24 6 0.000002002 -0.000000292 -0.000001050 25 6 0.000001622 -0.000000255 -0.000000734 26 6 -0.000001379 0.000000318 0.000000201 27 6 -0.000001737 0.000000451 -0.000000373 28 6 -0.000002383 0.000000615 -0.000000367 29 6 -0.000002738 0.000000584 0.000000210 30 6 -0.000002371 0.000000421 0.000000747 31 6 -0.000001756 0.000000279 0.000000782 32 1 -0.000000572 0.000000352 -0.000001391 33 1 -0.000001090 0.000000154 0.000000610 34 1 -0.000000011 0.000000085 -0.000000418 35 1 -0.000000660 -0.000000049 0.000001232 36 1 0.000001814 -0.000000626 0.000001344 37 1 0.000002579 -0.000000661 0.000000521 38 1 0.000003408 -0.000000699 -0.000000419 39 1 0.000001817 -0.000000120 -0.000001761 40 1 0.000001047 -0.000000096 -0.000000881 41 1 -0.000001496 0.000000457 -0.000000788 42 1 -0.000003251 0.000000708 0.000000172 43 1 -0.000002606 0.000000397 0.000001193 44 1 -0.000000324 -0.000000073 0.000000861 45 1 0.000000256 -0.000000104 0.000000207 46 1 -0.000000688 0.000000132 0.000000130 47 1 -0.000000713 0.000000008 0.000000990 48 1 -0.000001370 0.000000203 0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003617 RMS 0.000001156 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 0.000000036 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 Trust test= 0.00D+00 RLast= 8.37D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-8.67942315D-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= 1.66728372D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000335 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 -0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 -0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 -0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A43 2.10245 0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 -0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A59 2.08829 0.00000 0.00000 0.00000 0.00000 2.08829 A60 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A67 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 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-0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.844994D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732517 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389830 9.349992 -0.061224 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092980 11.284485 4.951488 6 7 0 2.380359 11.051877 5.318092 7 7 0 2.220247 12.969416 4.100023 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539810 3.964046 12.103399 10 6 0 3.003848 12.093694 4.783389 11 6 0 1.024063 12.419382 4.223703 12 6 0 0.045829 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223251 14 6 0 -1.257234 8.303654 4.407638 15 6 0 -1.270194 7.079252 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392681 8.099641 18 6 0 -0.862688 7.023908 7.818929 19 6 0 2.790178 4.486664 11.374264 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219874 10.101288 22 6 0 0.645795 5.601359 10.966849 23 6 0 1.875801 5.122804 10.486941 24 6 0 2.198796 5.276640 9.130309 25 6 0 1.304630 5.896005 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251477 1.988598 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760945 10.509900 2.234351 32 1 0 4.070345 12.227339 4.902231 33 1 0 0.090702 12.798654 3.829354 34 1 0 1.032282 7.882797 5.316704 35 1 0 -2.099169 8.953714 4.149173 36 1 0 -2.714831 7.264419 9.016371 37 1 0 -1.179098 6.595647 10.492202 38 1 0 0.396908 5.487938 12.016531 39 1 0 3.148571 4.907452 8.758163 40 1 0 1.552447 6.009478 7.223281 41 1 0 1.997060 8.581106 2.381976 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421842 11.678351 0.572184 44 1 0 -0.907443 10.855146 5.170800 45 1 0 0.181780 9.945581 6.231837 46 1 0 -0.407542 6.442086 3.701686 47 1 0 -2.179266 6.492771 3.644796 48 1 0 -1.228694 7.381412 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791635 0.000000 5 N 5.390531 3.511874 5.527329 3.005355 0.000000 6 N 6.195253 4.786570 5.642123 3.102067 1.358620 7 N 7.521481 4.639832 5.517696 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353237 9.107035 10.522625 10 C 7.371357 5.257156 5.601357 4.200872 2.081944 11 C 6.333112 3.419198 5.444913 4.108493 1.349967 12 C 3.972753 2.954429 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972288 4.316165 17 C 1.712778 6.225655 9.545144 5.027331 5.968515 18 C 2.547732 6.283744 8.836649 4.141416 5.495396 19 C 8.185856 11.530427 12.433126 8.066908 9.504888 20 C 3.980545 7.573196 9.575705 4.831142 6.284407 21 C 4.689027 8.672846 10.953683 6.185117 7.344654 22 C 6.064040 9.901533 11.777620 7.072149 8.287489 23 C 6.766773 10.173407 11.375286 6.857110 8.319877 24 C 6.303004 9.258991 10.055495 5.665711 7.401322 25 C 4.991266 7.934452 9.086664 4.519701 6.333494 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537796 29 C 7.772226 3.622122 2.354022 4.941210 4.900572 30 C 6.839014 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287190 6.308311 5.978223 4.876678 3.123476 33 H 6.261986 2.781403 5.684704 4.652532 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316082 6.167301 3.358816 4.033116 36 H 2.444855 7.112510 10.621202 6.089028 6.869034 37 H 4.402770 8.686781 11.475995 6.703902 7.605724 38 H 6.756448 10.767656 12.835863 8.107757 9.165113 39 H 7.133432 9.701816 9.904214 5.828867 7.706022 40 H 4.942601 7.310855 8.057560 3.620669 5.761758 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803281 4.510667 2.595920 5.984756 5.857770 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722410 2.353769 6.364870 3.362122 2.057698 45 H 3.608893 3.924613 6.695732 2.604274 2.064520 46 H 4.261738 4.762672 5.517310 2.577103 5.221341 47 H 3.561549 4.510442 6.540255 3.914635 5.947736 48 H 4.657980 3.647269 4.821307 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880388 12.119899 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952669 0.000000 11 C 2.215242 1.322381 5.802420 11.828410 2.082996 12 C 2.447473 3.601515 3.330018 10.004802 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342600 6.713839 16 C 4.969038 6.487230 1.306935 8.894886 6.191882 17 C 6.459075 8.140167 2.311142 7.761823 7.728999 18 C 5.744221 7.660537 1.378913 6.863047 7.061681 19 C 8.941319 11.189123 6.481599 1.169066 10.067382 20 C 6.237573 8.344118 2.458080 5.399325 7.546452 21 C 7.286041 9.360430 3.740119 4.834659 8.561283 22 C 8.038987 10.194139 4.881402 3.513952 9.270707 23 C 7.881972 10.123274 5.089519 2.593180 9.077240 24 C 6.922378 9.191465 4.239566 3.515749 8.125025 25 C 6.039193 8.263502 2.856004 4.837378 7.312747 26 C 3.643246 4.128039 4.446671 11.409489 4.248030 27 C 3.952118 4.385779 5.226629 11.642113 4.357476 28 C 4.918926 4.777872 6.574988 12.974511 5.004459 29 C 5.552609 4.951065 7.235638 14.029524 5.518918 30 C 5.332184 4.711062 6.699509 13.846437 5.424420 31 C 4.435199 4.291557 5.366327 12.599318 4.814527 32 H 2.100168 2.148739 6.885949 10.973618 1.081388 33 H 3.241929 2.153459 6.144770 12.585963 3.145405 34 H 3.443890 5.363326 2.010191 8.228216 4.680080 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347317 9.004025 3.354551 7.716394 8.599030 37 H 7.700593 9.645746 4.088898 5.638207 8.961924 38 H 8.930878 11.043920 5.844187 3.493941 10.136591 39 H 7.083657 9.357100 4.875632 3.497669 8.213516 40 H 5.453528 7.657769 2.495828 5.652341 6.713964 41 H 3.856476 4.717919 4.988227 10.872139 4.372492 42 H 6.461341 5.622912 8.310417 15.045032 6.277032 43 H 6.113334 5.232333 7.451141 14.734226 6.123193 44 H 3.296974 3.924174 3.825356 10.739006 4.120956 45 H 2.625370 4.224163 2.732720 9.029417 3.830986 46 H 5.624530 7.047694 2.957848 9.607864 6.689419 47 H 6.661498 7.842824 3.453825 10.519042 7.715660 48 H 5.895607 6.772261 4.157422 11.301402 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100246 4.665223 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824864 8.918115 8.954650 8.915427 9.236508 20 C 7.604732 5.292658 5.291704 4.925257 5.461590 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596799 7.465778 7.634574 7.344874 7.855235 23 C 9.653686 7.627997 7.656016 7.542655 7.914029 24 C 8.744915 6.740539 6.597704 6.588671 6.859726 25 C 7.683111 5.526189 5.331796 5.225053 5.556328 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883234 3.605629 2.533142 3.606132 3.647279 28 C 4.445683 4.741535 3.805402 4.755037 4.661643 29 C 4.505432 5.089122 4.347359 5.119209 5.140531 30 C 3.956284 4.385210 3.843009 4.429215 4.714279 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728253 5.888662 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605943 5.843113 4.944191 5.711595 37 H 8.835376 6.575813 6.874484 6.320230 7.015887 38 H 10.448273 8.352276 8.609773 8.280079 8.829040 39 H 9.027954 7.177386 6.926030 7.062038 7.208181 40 H 7.096726 4.991548 4.581050 4.591884 4.798154 41 H 4.367041 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136786 5.430822 6.169834 6.107951 43 H 4.457036 5.054903 4.690579 5.111397 5.450629 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806147 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343489 6.781645 27 C 4.873577 7.236566 6.587199 10.638897 7.431944 28 C 6.124172 8.520644 7.937114 11.989095 8.813136 29 C 6.565299 8.951098 8.559979 13.004778 9.582454 30 C 5.851572 8.152259 7.944985 12.773383 9.095205 31 C 4.507567 6.787436 6.584073 11.507730 7.753433 32 H 7.057045 8.507905 7.740649 10.170746 8.059787 33 H 5.518749 7.246702 7.083316 11.545649 8.085259 34 H 2.499448 4.261478 3.254187 7.163655 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937629 37 H 4.833329 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912353 7.000301 42 H 7.629593 10.017276 9.638269 14.034359 10.657041 43 H 6.491892 8.693153 8.630864 13.643548 9.852468 44 H 3.087394 4.704214 4.657573 9.628756 5.810784 45 H 2.635487 3.934287 3.485104 7.940281 4.364393 46 H 2.767035 4.827866 4.182985 8.539177 5.062357 47 H 2.709160 4.544883 4.408954 9.405558 5.572300 48 H 3.437284 5.731460 5.399260 10.211813 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126252 9.080036 7.953351 6.729251 27 C 8.786543 9.710289 9.469291 8.228961 7.124394 28 C 10.167528 11.096464 10.839082 9.581545 8.497249 29 C 10.895242 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492285 10.391081 9.145836 31 C 8.975847 10.115791 10.201886 9.148842 7.875294 32 H 9.038098 9.613051 9.299432 8.348147 7.687473 33 H 9.095382 10.151504 10.316430 9.440598 8.298580 34 H 5.222338 6.105610 5.921185 4.764073 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187212 8.812776 7.516661 6.511047 42 H 11.975129 12.993440 12.840455 11.623783 10.480672 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800203 7.975526 8.298648 7.513066 6.253813 45 H 5.387977 6.442664 6.650924 5.853930 4.671865 46 H 6.405686 7.389109 7.279687 6.133613 4.911916 47 H 6.747354 7.898611 8.070646 7.123009 5.823591 48 H 7.807942 8.906281 8.912275 7.802880 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446142 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137271 5.033450 5.599907 6.218224 6.294827 33 H 3.331188 4.159324 4.558570 4.299042 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385500 9.232230 10.594552 11.206643 10.528680 38 H 10.114413 10.744325 12.131001 12.924276 12.415009 39 H 8.172409 8.265988 9.571937 10.681426 10.616890 40 H 5.888071 6.165052 7.521651 8.513250 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367959 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673780 3.133152 3.901839 4.280965 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780013 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317580 5.221536 0.000000 35 H 2.806974 7.024716 4.436371 3.509413 0.000000 36 H 7.768309 9.359238 8.087269 5.301961 5.188678 37 H 9.148132 9.514220 9.191476 5.773451 6.829423 38 H 11.056753 10.465512 10.980446 7.143300 8.951946 39 H 9.446262 8.324580 9.793610 5.017469 8.071791 40 H 7.105984 7.098513 7.729706 2.723037 5.608295 41 H 3.368773 4.893385 4.849414 3.167185 4.476708 42 H 3.388084 6.892948 5.063734 6.928185 6.006461 43 H 2.136554 7.015328 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563785 3.552278 2.465639 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338787 7.413632 6.377343 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170199 7.589855 5.745139 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933409 10.244649 7.448321 5.499926 42 H 11.038927 12.289241 14.000288 11.671774 9.542824 43 H 9.615556 11.148971 13.137814 11.564774 9.231447 44 H 5.563128 6.821616 8.796152 8.043351 5.808979 45 H 4.830385 5.587911 7.306131 6.369216 4.284226 46 H 5.851982 6.835933 8.407983 6.369380 4.053435 47 H 5.453082 6.920830 8.816593 7.552855 5.192766 48 H 6.739348 8.086655 9.892514 8.071556 5.697263 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469728 7.181295 6.132355 1.771868 0.000000 46 H 3.478383 6.493976 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793385 4.918254 48 H 3.442179 5.181586 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849940467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 0.000001 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2631 433. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1275 225. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 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 0.000000678 -0.000000375 0.000001508 2 9 -0.000001463 0.000000164 0.000001370 3 9 -0.000002763 0.000000789 -0.000000884 4 8 -0.000000468 0.000000199 -0.000000457 5 7 -0.000000477 0.000000087 -0.000000029 6 7 -0.000000209 0.000000170 -0.000000680 7 7 -0.000000903 0.000000299 -0.000000404 8 7 0.000000629 -0.000000223 0.000000324 9 7 0.000003510 -0.000000443 -0.000002099 10 6 -0.000000701 0.000000311 -0.000000941 11 6 -0.000000869 0.000000182 0.000000130 12 6 -0.000000253 -0.000000042 0.000000276 13 6 -0.000000593 0.000000146 0.000000138 14 6 -0.000000508 -0.000000034 0.000000737 15 6 -0.000000812 0.000000108 0.000000629 16 6 0.000000152 -0.000000137 0.000000750 17 6 0.000001358 -0.000000499 0.000001050 18 6 0.000001269 -0.000000335 0.000000418 19 6 0.000003361 -0.000000588 -0.000001452 20 6 0.000001792 -0.000000377 -0.000000153 21 6 0.000002385 -0.000000533 0.000000015 22 6 0.000002900 -0.000000585 -0.000000445 23 6 0.000002641 -0.000000375 -0.000001217 24 6 0.000001989 -0.000000229 -0.000001310 25 6 0.000001587 -0.000000257 -0.000000758 26 6 -0.000001325 0.000000205 0.000000197 27 6 -0.000001760 0.000000472 -0.000000360 28 6 -0.000002412 0.000000568 -0.000000323 29 6 -0.000002689 0.000000571 0.000000171 30 6 -0.000002380 0.000000428 0.000000719 31 6 -0.000001627 0.000000214 0.000000730 32 1 -0.000000570 0.000000342 -0.000001418 33 1 -0.000001181 0.000000175 0.000000548 34 1 -0.000000034 0.000000054 -0.000000394 35 1 -0.000000685 -0.000000039 0.000001222 36 1 0.000001817 -0.000000627 0.000001347 37 1 0.000002551 -0.000000657 0.000000529 38 1 0.000003395 -0.000000717 -0.000000331 39 1 0.000001895 -0.000000148 -0.000001758 40 1 0.000001036 -0.000000095 -0.000000852 41 1 -0.000001507 0.000000486 -0.000000812 42 1 -0.000003257 0.000000709 0.000000182 43 1 -0.000002631 0.000000415 0.000001194 44 1 -0.000000338 -0.000000041 0.000000855 45 1 0.000000274 -0.000000091 0.000000272 46 1 -0.000000691 0.000000139 0.000000135 47 1 -0.000000740 -0.000000003 0.000001002 48 1 -0.000001373 0.000000215 0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003510 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000024 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 Trust test= 0.00D+00 RLast= 8.32D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-4.72601922D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 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1.91535 -0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.699907D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119137 6.732516 2 9 0 -1.803772 10.940495 2.996054 3 9 0 2.389827 9.349992 -0.061227 4 8 0 1.184742 8.320881 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051874 5.318092 7 7 0 2.220248 12.969415 4.100026 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539811 3.964053 12.103403 10 6 0 3.003850 12.093691 4.783389 11 6 0 1.024064 12.419381 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270196 7.079252 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157585 7.392679 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790180 4.486669 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219872 10.101287 22 6 0 0.645794 5.601358 10.966849 23 6 0 1.875802 5.122807 10.486942 24 6 0 2.198798 5.276645 9.130310 25 6 0 1.304632 5.896008 8.273030 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243578 9.251476 1.988597 28 6 0 1.342939 9.736414 0.693250 29 6 0 0.407536 10.602376 0.147272 30 6 0 -0.664470 10.996175 0.941097 31 6 0 -0.760944 10.509901 2.234352 32 1 0 4.070347 12.227336 4.902230 33 1 0 0.090703 12.798654 3.829358 34 1 0 1.032282 7.882794 5.316702 35 1 0 -2.099169 8.953715 4.149172 36 1 0 -2.714833 7.264417 9.016370 37 1 0 -1.179102 6.595643 10.492200 38 1 0 0.396905 5.487936 12.016531 39 1 0 3.148574 4.907459 8.758166 40 1 0 1.552449 6.009482 7.223282 41 1 0 1.997058 8.581104 2.381973 42 1 0 0.521070 10.960455 -0.869283 43 1 0 -1.421841 11.678355 0.572187 44 1 0 -0.907440 10.855144 5.170802 45 1 0 0.181783 9.945578 6.231837 46 1 0 -0.407543 6.442085 3.701685 47 1 0 -2.179268 6.492772 3.644794 48 1 0 -1.228695 7.381412 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390531 3.511872 5.527331 3.005356 0.000000 6 N 6.195254 4.786568 5.642124 3.102068 1.358620 7 N 7.521481 4.639829 5.517699 4.776116 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655767 13.353240 9.107036 10.522620 10 C 7.371358 5.257153 5.601359 4.200873 2.081944 11 C 6.333111 3.419195 5.444916 4.108494 1.349967 12 C 3.972754 2.954428 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767843 3.929561 5.584691 2.916127 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316165 17 C 1.712778 6.225654 9.545144 5.027332 5.968515 18 C 2.547732 6.283743 8.836650 4.141416 5.495395 19 C 8.185857 11.530425 12.433129 8.066908 9.504883 20 C 3.980545 7.573194 9.575706 4.831142 6.284406 21 C 4.689027 8.672845 10.953685 6.185118 7.344653 22 C 6.064040 9.901532 11.777621 7.072150 8.287486 23 C 6.766773 10.173404 11.375288 6.857110 8.319873 24 C 6.303004 9.258989 10.055496 5.665710 7.401317 25 C 4.991267 7.934450 9.086665 4.519700 6.333489 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027776 4.537797 29 C 7.772226 3.622122 2.354021 4.941210 4.900573 30 C 6.839014 2.350311 3.611551 4.792171 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287192 6.308307 5.978224 4.876679 3.123476 33 H 6.261984 2.781400 5.684707 4.652533 2.134586 34 H 4.176943 4.772645 5.737396 0.973540 3.421776 35 H 2.827727 2.316082 6.167299 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089029 6.869035 37 H 4.402769 8.686781 11.475997 6.703904 7.605725 38 H 6.756448 10.767654 12.835865 8.107759 9.165112 39 H 7.133432 9.701814 9.904215 5.828866 7.706015 40 H 4.942602 7.310853 8.057560 3.620668 5.761752 41 H 6.559473 4.515544 2.591270 2.246993 3.837711 42 H 8.803280 4.510668 2.595920 5.984756 5.857771 43 H 7.264571 2.562312 4.511242 5.760903 5.065350 44 H 3.722410 2.353768 6.364871 3.362122 2.057698 45 H 3.608895 3.924612 6.695733 2.604273 2.064520 46 H 4.261738 4.762674 5.517310 2.577103 5.221341 47 H 3.561548 4.510444 6.540254 3.914635 5.947737 48 H 4.657979 3.647272 4.821306 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880384 12.119894 7.633397 0.000000 10 C 1.326660 1.359378 6.163304 10.952665 0.000000 11 C 2.215242 1.322381 5.802419 11.828405 2.082995 12 C 2.447473 3.601515 3.330016 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046594 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695356 6.873499 3.149659 10.342603 6.713840 16 C 4.969039 6.487230 1.306935 8.894886 6.191883 17 C 6.459077 8.140167 2.311142 7.761824 7.729000 18 C 5.744222 7.660536 1.378913 6.863048 7.061681 19 C 8.941315 11.189118 6.481600 1.169066 10.067378 20 C 6.237572 8.344116 2.458080 5.399326 7.546451 21 C 7.286042 9.360429 3.740119 4.834659 8.561283 22 C 8.038987 10.194137 4.881402 3.513952 9.270706 23 C 7.881969 10.123270 5.089519 2.593180 9.077237 24 C 6.922373 9.191460 4.239566 3.515749 8.125020 25 C 6.039189 8.263498 2.856004 4.837379 7.312743 26 C 3.643246 4.128039 4.446671 11.409489 4.248030 27 C 3.952119 4.385782 5.226629 11.642115 4.357477 28 C 4.918927 4.777875 6.574989 12.974513 5.004460 29 C 5.552609 4.951067 7.235638 14.029524 5.518918 30 C 5.332184 4.711062 6.699509 13.846436 5.424419 31 C 4.435198 4.291556 5.366327 12.599317 4.814526 32 H 2.100168 2.148739 6.885949 10.973615 1.081388 33 H 3.241929 2.153459 6.144768 12.585958 3.145405 34 H 3.443892 5.363327 2.010191 8.228216 4.680081 35 H 5.082798 5.897934 3.324712 10.952835 6.025154 36 H 7.347319 9.004025 3.354551 7.716394 8.599032 37 H 7.700596 9.645748 4.088898 5.638207 8.961927 38 H 8.930878 11.043919 5.844187 3.493941 10.136592 39 H 7.083650 9.357093 4.875633 3.497670 8.213509 40 H 5.453522 7.657764 2.495828 5.652341 6.713959 41 H 3.856478 4.717923 4.988228 10.872141 4.372494 42 H 6.461341 5.622914 8.310417 15.045033 6.277032 43 H 6.113333 5.232332 7.451140 14.734225 6.123191 44 H 3.296974 3.924174 3.825354 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047694 2.957848 9.607867 6.689420 47 H 6.661498 7.842824 3.453826 10.519046 7.715660 48 H 5.895607 6.772262 4.157422 11.301405 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910350 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790985 3.907863 4.701208 18 C 6.752526 4.300294 4.268137 3.664742 4.344841 19 C 10.824859 8.918111 8.954650 8.915428 9.236510 20 C 7.604730 5.292655 5.291704 4.925258 5.461590 21 C 8.635642 6.386921 6.566385 6.147953 6.742717 22 C 9.596796 7.465776 7.634574 7.344875 7.855236 23 C 9.653681 7.627993 7.656015 7.542655 7.914031 24 C 8.744909 6.740535 6.597702 6.588671 6.859729 25 C 7.683107 5.526185 5.331795 5.225053 5.556330 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883236 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741535 3.805401 4.755037 4.661642 29 C 4.505434 5.089123 4.347359 5.119208 5.140531 30 C 3.956285 4.385211 3.843009 4.429215 4.714280 31 C 3.284798 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888662 34 H 4.666404 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970108 5.605943 5.843114 4.944191 5.711595 37 H 8.835376 6.575814 6.874485 6.320230 7.015886 38 H 10.448271 8.352274 8.609773 8.280079 8.829041 39 H 9.027947 7.177380 6.926028 7.062039 7.208184 40 H 7.096721 4.991542 4.581049 4.591885 4.798157 41 H 4.367044 3.856999 2.731054 3.843269 3.763802 42 H 5.321655 6.136786 5.430822 6.169833 6.107951 43 H 4.457036 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735016 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424115 2.806148 24 C 5.537403 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638898 7.431944 28 C 6.124172 8.520644 7.937114 11.989096 8.813137 29 C 6.565298 8.951098 8.559979 13.004779 9.582454 30 C 5.851571 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507729 7.753432 32 H 7.057046 8.507907 7.740650 10.170743 8.059787 33 H 5.518748 7.246701 7.083314 11.545644 8.085256 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695620 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705002 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631603 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591471 2.151778 41 H 4.905262 7.166947 6.337468 9.912355 7.000303 42 H 7.629593 10.017275 9.638269 14.034360 10.657042 43 H 6.491891 8.693152 8.630864 13.643547 9.852467 44 H 3.087393 4.704213 4.657571 9.628751 5.810781 45 H 2.635487 3.934288 3.485103 7.940276 4.364390 46 H 2.767035 4.827865 4.182985 8.539179 5.062358 47 H 2.709160 4.544882 4.408954 9.405561 5.572301 48 H 3.437284 5.731459 5.399260 10.211816 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729250 27 C 8.786544 9.710290 9.469292 8.228961 7.124394 28 C 10.167529 11.096465 10.839083 9.581546 8.497249 29 C 10.895243 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391080 9.145835 31 C 8.975846 10.115790 10.201885 9.148841 7.875293 32 H 9.038100 9.613052 9.299429 8.348142 7.687470 33 H 9.095380 10.151501 10.316425 9.440592 8.298576 34 H 5.222339 6.105611 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376252 9.187214 8.812777 7.516662 6.511048 42 H 11.975129 12.993441 12.840455 11.623784 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800200 7.975523 8.298643 7.513061 6.253808 45 H 5.387976 6.442661 6.650920 5.853924 4.671859 46 H 6.405686 7.389110 7.279689 6.133616 4.911918 47 H 6.747354 7.898612 8.070649 7.123013 5.823594 48 H 7.807942 8.906282 8.912277 7.802882 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137270 5.033450 5.599907 6.218224 6.294825 33 H 3.331190 4.159327 4.558573 4.299044 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385500 9.232231 10.594553 11.206644 10.528680 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172408 8.265988 9.571938 10.681426 10.616889 40 H 5.888070 6.165051 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367960 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697799 5.624835 5.984402 5.466739 48 H 2.673780 3.133151 3.901838 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780011 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317582 5.221536 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768308 9.359241 8.087268 5.301962 5.188678 37 H 9.148132 9.514224 9.191475 5.773453 6.829423 38 H 11.056752 10.465513 10.980444 7.143301 8.951946 39 H 9.446260 8.324573 9.793604 5.017468 8.071791 40 H 7.105983 7.098507 7.729701 2.723035 5.608295 41 H 3.368773 4.893387 4.849417 3.167186 4.476707 42 H 3.388084 6.892947 5.063736 6.928185 6.006459 43 H 2.136554 7.015325 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730984 2.411617 3.244076 46 H 4.338788 7.413632 6.377344 2.599426 3.061066 47 H 4.487574 8.574617 6.704549 3.878335 2.513375 48 H 3.170201 7.589855 5.745140 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448321 5.499927 42 H 11.038927 12.289242 14.000289 11.671774 9.542824 43 H 9.615555 11.148971 13.137813 11.564773 9.231446 44 H 5.563127 6.821615 8.796149 8.043345 5.808974 45 H 4.830386 5.587912 7.306129 6.369209 4.284220 46 H 5.851981 6.835933 8.407984 6.369384 4.053439 47 H 5.453081 6.920829 8.816594 7.552859 5.192770 48 H 6.739347 8.086655 9.892515 8.071559 5.697266 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469728 7.181296 6.132355 1.771868 0.000000 46 H 3.478383 6.493977 6.183937 4.677958 4.361586 47 H 4.837101 6.901370 6.074939 4.793385 4.918254 48 H 3.442178 5.181586 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849905438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2810. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1215 613. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2810. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2582 2489. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 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 0.000000629 -0.000000411 0.000001535 2 9 -0.000001367 0.000000076 0.000001269 3 9 -0.000002739 0.000000750 -0.000000905 4 8 -0.000000474 0.000000159 -0.000000423 5 7 -0.000000461 0.000000109 -0.000000082 6 7 -0.000000277 0.000000217 -0.000000765 7 7 -0.000001024 0.000000257 -0.000000417 8 7 0.000000681 -0.000000179 0.000000225 9 7 0.000003585 -0.000000487 -0.000002048 10 6 -0.000000540 0.000000264 -0.000000873 11 6 -0.000000949 0.000000218 0.000000040 12 6 -0.000000268 0.000000039 0.000000401 13 6 -0.000000691 0.000000090 0.000000236 14 6 -0.000000449 0.000000022 0.000000717 15 6 -0.000000866 0.000000074 0.000000604 16 6 0.000000220 -0.000000176 0.000000784 17 6 0.000001356 -0.000000447 0.000001086 18 6 0.000001229 -0.000000367 0.000000434 19 6 0.000003023 -0.000000357 -0.000001762 20 6 0.000001767 -0.000000382 -0.000000165 21 6 0.000002405 -0.000000551 0.000000072 22 6 0.000002981 -0.000000627 -0.000000469 23 6 0.000002763 -0.000000485 -0.000001060 24 6 0.000002020 -0.000000273 -0.000001168 25 6 0.000001577 -0.000000228 -0.000000749 26 6 -0.000001389 0.000000322 0.000000212 27 6 -0.000001754 0.000000466 -0.000000377 28 6 -0.000002385 0.000000621 -0.000000369 29 6 -0.000002717 0.000000566 0.000000210 30 6 -0.000002402 0.000000440 0.000000754 31 6 -0.000001714 0.000000261 0.000000770 32 1 -0.000000564 0.000000353 -0.000001389 33 1 -0.000001076 0.000000147 0.000000621 34 1 -0.000000007 0.000000083 -0.000000412 35 1 -0.000000659 -0.000000048 0.000001235 36 1 0.000001818 -0.000000627 0.000001344 37 1 0.000002596 -0.000000669 0.000000516 38 1 0.000003402 -0.000000701 -0.000000392 39 1 0.000001847 -0.000000135 -0.000001764 40 1 0.000001047 -0.000000098 -0.000000870 41 1 -0.000001490 0.000000451 -0.000000790 42 1 -0.000003256 0.000000712 0.000000170 43 1 -0.000002602 0.000000392 0.000001198 44 1 -0.000000310 -0.000000081 0.000000859 45 1 0.000000253 -0.000000105 0.000000193 46 1 -0.000000689 0.000000130 0.000000128 47 1 -0.000000708 0.000000011 0.000000990 48 1 -0.000001372 0.000000204 0.000000645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003585 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000020 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 Trust test= 0.00D+00 RLast= 7.47D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-3.91144812D-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= 1.66728371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000303 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -3.12288 D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.273918D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732518 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389830 9.349993 -0.061224 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092980 11.284485 4.951489 6 7 0 2.380359 11.051877 5.318093 7 7 0 2.220248 12.969416 4.100024 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539810 3.964046 12.103399 10 6 0 3.003848 12.093693 4.783390 11 6 0 1.024063 12.419382 4.223703 12 6 0 0.045829 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223251 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270194 7.079251 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392681 8.099642 18 6 0 -0.862688 7.023908 7.818929 19 6 0 2.790179 4.486664 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219874 10.101288 22 6 0 0.645795 5.601359 10.966849 23 6 0 1.875801 5.122804 10.486940 24 6 0 2.198796 5.276640 9.130309 25 6 0 1.304630 5.896006 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251477 1.988598 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760945 10.509900 2.234351 32 1 0 4.070345 12.227339 4.902232 33 1 0 0.090702 12.798654 3.829354 34 1 0 1.032282 7.882797 5.316704 35 1 0 -2.099169 8.953714 4.149173 36 1 0 -2.714831 7.264420 9.016372 37 1 0 -1.179098 6.595648 10.492202 38 1 0 0.396908 5.487938 12.016531 39 1 0 3.148571 4.907452 8.758163 40 1 0 1.552447 6.009478 7.223281 41 1 0 1.997060 8.581106 2.381976 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421842 11.678351 0.572184 44 1 0 -0.907443 10.855146 5.170799 45 1 0 0.181780 9.945581 6.231837 46 1 0 -0.407542 6.442086 3.701686 47 1 0 -2.179266 6.492771 3.644796 48 1 0 -1.228694 7.381411 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791635 0.000000 5 N 5.390531 3.511874 5.527329 3.005355 0.000000 6 N 6.195252 4.786571 5.642123 3.102067 1.358620 7 N 7.521481 4.639832 5.517695 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353237 9.107035 10.522624 10 C 7.371356 5.257157 5.601357 4.200872 2.081944 11 C 6.333111 3.419198 5.444913 4.108493 1.349967 12 C 3.972753 2.954429 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972288 4.316165 17 C 1.712778 6.225655 9.545144 5.027331 5.968515 18 C 2.547732 6.283744 8.836649 4.141416 5.495396 19 C 8.185856 11.530427 12.433126 8.066908 9.504888 20 C 3.980545 7.573195 9.575705 4.831142 6.284407 21 C 4.689027 8.672846 10.953683 6.185117 7.344654 22 C 6.064040 9.901533 11.777619 7.072149 8.287488 23 C 6.766773 10.173407 11.375286 6.857110 8.319877 24 C 6.303004 9.258991 10.055494 5.665710 7.401322 25 C 4.991266 7.934452 9.086664 4.519701 6.333493 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537796 29 C 7.772226 3.622122 2.354022 4.941210 4.900572 30 C 6.839014 2.350311 3.611551 4.792171 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287190 6.308311 5.978223 4.876678 3.123476 33 H 6.261986 2.781404 5.684703 4.652532 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316082 6.167301 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089028 6.869034 37 H 4.402770 8.686781 11.475995 6.703902 7.605724 38 H 6.756448 10.767656 12.835863 8.107757 9.165113 39 H 7.133431 9.701816 9.904213 5.828867 7.706022 40 H 4.942601 7.310855 8.057559 3.620669 5.761757 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803281 4.510667 2.595920 5.984756 5.857770 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722410 2.353769 6.364870 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261738 4.762672 5.517310 2.577103 5.221341 47 H 3.561550 4.510442 6.540255 3.914635 5.947737 48 H 4.657980 3.647269 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880387 12.119898 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952668 0.000000 11 C 2.215242 1.322381 5.802420 11.828410 2.082996 12 C 2.447473 3.601515 3.330018 10.004802 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342600 6.713839 16 C 4.969038 6.487230 1.306935 8.894886 6.191882 17 C 6.459074 8.140167 2.311142 7.761823 7.728998 18 C 5.744220 7.660536 1.378913 6.863047 7.061680 19 C 8.941318 11.189122 6.481599 1.169066 10.067381 20 C 6.237572 8.344117 2.458080 5.399325 7.546451 21 C 7.286040 9.360429 3.740119 4.834659 8.561282 22 C 8.038987 10.194138 4.881402 3.513952 9.270706 23 C 7.881971 10.123274 5.089519 2.593180 9.077240 24 C 6.922378 9.191465 4.239566 3.515748 8.125024 25 C 6.039193 8.263502 2.856004 4.837378 7.312746 26 C 3.643246 4.128039 4.446671 11.409489 4.248030 27 C 3.952118 4.385779 5.226629 11.642113 4.357476 28 C 4.918926 4.777872 6.574989 12.974511 5.004459 29 C 5.552609 4.951065 7.235638 14.029523 5.518918 30 C 5.332184 4.711062 6.699509 13.846436 5.424420 31 C 4.435200 4.291558 5.366327 12.599318 4.814527 32 H 2.100168 2.148739 6.885948 10.973617 1.081388 33 H 3.241929 2.153459 6.144770 12.585963 3.145405 34 H 3.443890 5.363325 2.010191 8.228216 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347316 9.004024 3.354551 7.716394 8.599029 37 H 7.700592 9.645746 4.088898 5.638207 8.961924 38 H 8.930877 11.043920 5.844187 3.493941 10.136590 39 H 7.083656 9.357099 4.875632 3.497669 8.213515 40 H 5.453528 7.657769 2.495828 5.652341 6.713964 41 H 3.856476 4.717919 4.988227 10.872138 4.372491 42 H 6.461341 5.622912 8.310417 15.045032 6.277032 43 H 6.113334 5.232334 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825356 10.739006 4.120956 45 H 2.625370 4.224163 2.732720 9.029416 3.830986 46 H 5.624530 7.047694 2.957848 9.607863 6.689419 47 H 6.661498 7.842824 3.453825 10.519042 7.715660 48 H 5.895607 6.772261 4.157421 11.301401 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100246 4.665223 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824864 8.918114 8.954650 8.915427 9.236508 20 C 7.604732 5.292657 5.291704 4.925257 5.461590 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596798 7.465778 7.634574 7.344875 7.855235 23 C 9.653686 7.627997 7.656016 7.542655 7.914029 24 C 8.744914 6.740539 6.597704 6.588671 6.859726 25 C 7.683111 5.526189 5.331796 5.225052 5.556328 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661643 29 C 4.505432 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385210 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728253 5.888662 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605942 5.843113 4.944191 5.711595 37 H 8.835376 6.575813 6.874484 6.320231 7.015887 38 H 10.448272 8.352275 8.609773 8.280079 8.829040 39 H 9.027954 7.177386 6.926030 7.062038 7.208181 40 H 7.096726 4.991547 4.581050 4.591884 4.798153 41 H 4.367040 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136786 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638897 7.431944 28 C 6.124172 8.520644 7.937114 11.989095 8.813136 29 C 6.565299 8.951098 8.559979 13.004778 9.582454 30 C 5.851572 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584073 11.507730 7.753433 32 H 7.057045 8.507904 7.740648 10.170745 8.059786 33 H 5.518749 7.246702 7.083316 11.545649 8.085259 34 H 2.499448 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833329 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912352 7.000301 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693152 8.630864 13.643548 9.852467 44 H 3.087394 4.704214 4.657573 9.628756 5.810784 45 H 2.635486 3.934286 3.485104 7.940281 4.364392 46 H 2.767035 4.827866 4.182985 8.539176 5.062357 47 H 2.709160 4.544883 4.408954 9.405558 5.572300 48 H 3.437284 5.731460 5.399260 10.211813 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469291 8.228961 7.124394 28 C 10.167528 11.096464 10.839082 9.581545 8.497249 29 C 10.895242 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492285 10.391081 9.145836 31 C 8.975847 10.115791 10.201886 9.148842 7.875294 32 H 9.038097 9.613050 9.299430 8.348146 7.687472 33 H 9.095382 10.151504 10.316430 9.440597 8.298580 34 H 5.222338 6.105610 5.921185 4.764073 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187212 8.812775 7.516661 6.511047 42 H 11.975128 12.993440 12.840454 11.623783 10.480672 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800203 7.975527 8.298648 7.513066 6.253813 45 H 5.387977 6.442664 6.650924 5.853930 4.671865 46 H 6.405685 7.389109 7.279686 6.133612 4.911915 47 H 6.747354 7.898611 8.070646 7.123009 5.823591 48 H 7.807942 8.906281 8.912275 7.802880 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137271 5.033450 5.599907 6.218225 6.294827 33 H 3.331188 4.159323 4.558570 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385500 9.232230 10.594552 11.206643 10.528680 38 H 10.114413 10.744325 12.131001 12.924275 12.415009 39 H 8.172409 8.265988 9.571937 10.681426 10.616890 40 H 5.888071 6.165052 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367960 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317580 5.221536 0.000000 35 H 2.806974 7.024716 4.436371 3.509413 0.000000 36 H 7.768308 9.359237 8.087269 5.301961 5.188678 37 H 9.148132 9.514219 9.191476 5.773451 6.829423 38 H 11.056752 10.465510 10.980446 7.143300 8.951946 39 H 9.446262 8.324579 9.793610 5.017469 8.071791 40 H 7.105984 7.098512 7.729706 2.723037 5.608295 41 H 3.368773 4.893385 4.849414 3.167185 4.476708 42 H 3.388084 6.892948 5.063733 6.928185 6.006461 43 H 2.136554 7.015328 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338788 7.413632 6.377344 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170200 7.589855 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933409 10.244649 7.448320 5.499926 42 H 11.038927 12.289241 14.000288 11.671774 9.542824 43 H 9.615556 11.148971 13.137814 11.564774 9.231447 44 H 5.563128 6.821616 8.796152 8.043351 5.808979 45 H 4.830384 5.587911 7.306130 6.369216 4.284226 46 H 5.851982 6.835933 8.407983 6.369379 4.053435 47 H 5.453082 6.920830 8.816593 7.552854 5.192765 48 H 6.739348 8.086655 9.892514 8.071556 5.697263 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074939 4.793385 4.918254 48 H 3.442179 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850124338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1104 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2234 205. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000720 -0.000000392 0.000001517 2 9 -0.000001312 0.000000101 0.000001279 3 9 -0.000002696 0.000000761 -0.000000928 4 8 -0.000000445 0.000000180 -0.000000443 5 7 -0.000000452 0.000000173 -0.000000082 6 7 -0.000000256 0.000000077 -0.000000625 7 7 -0.000001074 0.000000339 -0.000000455 8 7 0.000000511 -0.000000116 0.000000133 9 7 0.000003638 -0.000000535 -0.000001967 10 6 -0.000000665 0.000000299 -0.000000934 11 6 -0.000000819 0.000000181 0.000000138 12 6 -0.000000272 -0.000000031 0.000000290 13 6 -0.000000632 0.000000126 0.000000208 14 6 -0.000000561 -0.000000049 0.000000825 15 6 -0.000000818 0.000000108 0.000000645 16 6 0.000000295 -0.000000196 0.000000774 17 6 0.000001348 -0.000000514 0.000001096 18 6 0.000001183 -0.000000314 0.000000442 19 6 0.000002928 -0.000000278 -0.000001897 20 6 0.000001716 -0.000000383 0.000000028 21 6 0.000002494 -0.000000604 0.000000102 22 6 0.000002979 -0.000000591 -0.000000588 23 6 0.000002758 -0.000000478 -0.000001007 24 6 0.000002023 -0.000000296 -0.000001089 25 6 0.000001652 -0.000000283 -0.000000774 26 6 -0.000001412 0.000000276 0.000000183 27 6 -0.000001684 0.000000408 -0.000000336 28 6 -0.000002419 0.000000588 -0.000000361 29 6 -0.000002782 0.000000633 0.000000167 30 6 -0.000002360 0.000000378 0.000000803 31 6 -0.000001808 0.000000338 0.000000739 32 1 -0.000000516 0.000000349 -0.000001412 33 1 -0.000001131 0.000000156 0.000000569 34 1 -0.000000029 0.000000055 -0.000000403 35 1 -0.000000662 -0.000000044 0.000001211 36 1 0.000001840 -0.000000623 0.000001312 37 1 0.000002584 -0.000000668 0.000000502 38 1 0.000003398 -0.000000703 -0.000000403 39 1 0.000001856 -0.000000124 -0.000001776 40 1 0.000001043 -0.000000088 -0.000000900 41 1 -0.000001488 0.000000471 -0.000000803 42 1 -0.000003246 0.000000701 0.000000184 43 1 -0.000002605 0.000000397 0.000001197 44 1 -0.000000310 -0.000000058 0.000000850 45 1 0.000000276 -0.000000085 0.000000253 46 1 -0.000000694 0.000000140 0.000000131 47 1 -0.000000726 0.000000004 0.000000995 48 1 -0.000001372 0.000000216 0.000000608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003638 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000032 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 Trust test= 0.00D+00 RLast= 7.72D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-7.00930187D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 -0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 -0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 -0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 -0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 -0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 -0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 -0.00000 0.00000 -0.00000 -0.00000 1.98707 A40 2.13953 -0.00000 0.00000 -0.00000 -0.00000 2.13953 A41 2.15658 0.00000 0.00000 0.00000 0.00000 2.15658 A42 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A43 2.10245 0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20323 -0.00000 0.00000 -0.00000 -0.00000 2.20323 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 0.00000 0.00000 0.00000 0.00000 2.09263 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 -0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 -0.00000 0.00000 -0.00000 -0.00000 2.09630 A58 2.09860 -0.00000 0.00000 0.00000 0.00000 2.09860 A59 2.08829 0.00000 0.00000 0.00000 0.00000 2.08829 A60 2.09317 -0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 0.00000 0.00000 -0.00000 -0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A68 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 -0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A78 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 -0.00000 0.00000 -0.00000 -0.00000 2.12053 A80 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A81 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A82 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 A83 2.15122 -0.00000 0.00000 -0.00000 -0.00000 2.15122 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12077 -0.00000 0.00000 -0.00000 -0.00000 -3.12078 D5 1.21597 0.00000 0.00000 0.00000 0.00000 1.21597 D6 -0.88240 0.00000 0.00000 0.00000 0.00000 -0.88239 D7 -2.97685 0.00000 0.00000 0.00000 0.00000 -2.97685 D8 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D9 3.04117 -0.00000 0.00000 -0.00000 -0.00000 3.04117 D10 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D11 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D12 -3.03408 0.00000 0.00000 0.00000 0.00000 -3.03408 D13 0.12438 -0.00000 0.00000 -0.00000 -0.00000 0.12438 D14 -1.35391 -0.00000 0.00000 0.00000 0.00000 -1.35391 D15 2.79310 -0.00000 0.00000 0.00000 0.00000 2.79310 D16 0.75410 0.00000 0.00000 0.00000 0.00000 0.75411 D17 1.65460 -0.00000 0.00000 0.00000 0.00000 1.65460 D18 -0.48158 -0.00000 0.00000 0.00000 0.00000 -0.48157 D19 -2.52057 0.00000 0.00000 0.00000 0.00000 -2.52057 D20 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D21 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D22 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D23 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D24 0.00897 0.00000 0.00000 0.00000 0.00000 0.00897 D25 3.13274 0.00000 0.00000 0.00000 0.00000 3.13275 D26 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D27 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D28 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D29 -3.14095 0.00000 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3.13860 D85 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D86 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D87 -3.12735 0.00000 0.00000 0.00000 0.00000 -3.12735 D88 0.00890 0.00000 0.00000 0.00000 0.00000 0.00890 D89 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D90 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D91 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D92 -3.13587 -0.00000 0.00000 -0.00000 -0.00000 -3.13587 D93 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D98 -3.13541 -0.00000 0.00000 -0.00000 -0.00000 -3.13541 D99 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D100 0.00433 -0.00000 0.00000 0.00000 0.00000 0.00433 D101 -3.12288 -0.00000 0.00000 -0.00000 -0.00000 -3.12288 D102 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 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 0.000003 0.000004 YES Predicted change in Energy=-6.079622D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119136 6.732516 2 9 0 -1.803771 10.940496 2.996054 3 9 0 2.389827 9.349990 -0.061227 4 8 0 1.184742 8.320881 4.460772 5 7 0 1.092982 11.284483 4.951489 6 7 0 2.380362 11.051874 5.318091 7 7 0 2.220248 12.969416 4.100025 8 7 0 -0.463667 7.306940 6.529713 9 7 0 3.539810 3.964053 12.103403 10 6 0 3.003850 12.093692 4.783388 11 6 0 1.024064 12.419381 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270196 7.079252 3.493594 16 6 0 -1.411893 7.883538 5.839436 17 6 0 -2.157585 7.392678 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790179 4.486669 11.374266 20 6 0 0.071712 6.376192 8.740876 21 6 0 -0.238646 6.219871 10.101287 22 6 0 0.645794 5.601358 10.966849 23 6 0 1.875802 5.122807 10.486942 24 6 0 2.198798 5.276645 9.130311 25 6 0 1.304632 5.896008 8.273030 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243578 9.251476 1.988597 28 6 0 1.342939 9.736413 0.693250 29 6 0 0.407536 10.602376 0.147272 30 6 0 -0.664469 10.996175 0.941097 31 6 0 -0.760944 10.509902 2.234352 32 1 0 4.070347 12.227337 4.902228 33 1 0 0.090702 12.798655 3.829359 34 1 0 1.032282 7.882794 5.316702 35 1 0 -2.099169 8.953715 4.149173 36 1 0 -2.714833 7.264415 9.016369 37 1 0 -1.179102 6.595642 10.492200 38 1 0 0.396905 5.487936 12.016530 39 1 0 3.148574 4.907460 8.758166 40 1 0 1.552450 6.009482 7.223282 41 1 0 1.997058 8.581103 2.381973 42 1 0 0.521070 10.960454 -0.869284 43 1 0 -1.421841 11.678355 0.572187 44 1 0 -0.907440 10.855145 5.170802 45 1 0 0.181783 9.945578 6.231837 46 1 0 -0.407544 6.442086 3.701685 47 1 0 -2.179268 6.492772 3.644794 48 1 0 -1.228696 7.381413 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390532 3.511871 5.527332 3.005356 0.000000 6 N 6.195256 4.786567 5.642124 3.102068 1.358620 7 N 7.521482 4.639827 5.517700 4.776116 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351853 12.655766 13.353239 9.107035 10.522620 10 C 7.371359 5.257152 5.601359 4.200873 2.081944 11 C 6.333112 3.419194 5.444918 4.108494 1.349967 12 C 3.972754 2.954428 5.855869 2.424920 1.445254 13 C 4.000770 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767843 3.929561 5.584691 2.916127 5.039250 16 C 1.743192 4.193255 7.170870 2.972288 4.316165 17 C 1.712778 6.225655 9.545144 5.027332 5.968516 18 C 2.547732 6.283743 8.836650 4.141416 5.495396 19 C 8.185856 11.530424 12.433128 8.066907 9.504883 20 C 3.980545 7.573195 9.575706 4.831142 6.284406 21 C 4.689027 8.672845 10.953685 6.185118 7.344654 22 C 6.064040 9.901532 11.777621 7.072150 8.287487 23 C 6.766773 10.173405 11.375288 6.857110 8.319874 24 C 6.303004 9.258989 10.055496 5.665710 7.401317 25 C 4.991267 7.934450 9.086665 4.519700 6.333490 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027777 4.537798 29 C 7.772226 3.622122 2.354022 4.941210 4.900573 30 C 6.839014 2.350311 3.611551 4.792171 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287193 6.308306 5.978224 4.876679 3.123476 33 H 6.261985 2.781399 5.684709 4.652533 2.134586 34 H 4.176944 4.772646 5.737396 0.973540 3.421777 35 H 2.827727 2.316083 6.167299 3.358816 4.033116 36 H 2.444855 7.112510 10.621202 6.089029 6.869036 37 H 4.402769 8.686781 11.475997 6.703904 7.605726 38 H 6.756448 10.767654 12.835865 8.107758 9.165113 39 H 7.133432 9.701814 9.904215 5.828865 7.706015 40 H 4.942602 7.310853 8.057560 3.620668 5.761752 41 H 6.559473 4.515544 2.591270 2.246993 3.837712 42 H 8.803280 4.510667 2.595920 5.984756 5.857771 43 H 7.264572 2.562312 4.511242 5.760903 5.065349 44 H 3.722410 2.353768 6.364871 3.362122 2.057698 45 H 3.608896 3.924612 6.695733 2.604273 2.064520 46 H 4.261737 4.762674 5.517309 2.577103 5.221341 47 H 3.561547 4.510444 6.540254 3.914635 5.947737 48 H 4.657978 3.647271 4.821306 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277342 0.000000 8 N 4.856034 6.720894 0.000000 9 N 9.880384 12.119895 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952666 0.000000 11 C 2.215242 1.322381 5.802419 11.828405 2.082995 12 C 2.447473 3.601515 3.330016 10.004797 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149659 10.342603 6.713839 16 C 4.969039 6.487230 1.306935 8.894886 6.191883 17 C 6.459078 8.140168 2.311142 7.761823 7.729002 18 C 5.744223 7.660537 1.378913 6.863047 7.061682 19 C 8.941315 11.189119 6.481599 1.169066 10.067379 20 C 6.237574 8.344117 2.458080 5.399325 7.546452 21 C 7.286043 9.360430 3.740119 4.834658 8.561285 22 C 8.038988 10.194138 4.881402 3.513951 9.270707 23 C 7.881970 10.123271 5.089519 2.593180 9.077238 24 C 6.922374 9.191461 4.239567 3.515748 8.125021 25 C 6.039190 8.263499 2.856005 4.837378 7.312744 26 C 3.643245 4.128039 4.446671 11.409489 4.248030 27 C 3.952119 4.385783 5.226629 11.642114 4.357477 28 C 4.918927 4.777876 6.574989 12.974512 5.004460 29 C 5.552608 4.951067 7.235638 14.029524 5.518917 30 C 5.332183 4.711061 6.699509 13.846436 5.424418 31 C 4.435198 4.291556 5.366327 12.599316 4.814525 32 H 2.100168 2.148739 6.885950 10.973616 1.081388 33 H 3.241929 2.153459 6.144768 12.585957 3.145405 34 H 3.443892 5.363328 2.010191 8.228216 4.680082 35 H 5.082798 5.897934 3.324712 10.952835 6.025154 36 H 7.347321 9.004027 3.354551 7.716393 8.599033 37 H 7.700597 9.645749 4.088898 5.638206 8.961929 38 H 8.930879 11.043920 5.844187 3.493940 10.136593 39 H 7.083650 9.357093 4.875633 3.497669 8.213509 40 H 5.453523 7.657765 2.495829 5.652341 6.713959 41 H 3.856478 4.717924 4.988227 10.872140 4.372494 42 H 6.461341 5.622914 8.310417 15.045033 6.277031 43 H 6.113332 5.232331 7.451140 14.734224 6.123190 44 H 3.296974 3.924173 3.825354 10.739000 4.120956 45 H 2.625371 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047694 2.957849 9.607867 6.689420 47 H 6.661498 7.842824 3.453826 10.519046 7.715660 48 H 5.895607 6.772261 4.157422 11.301404 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500155 2.483934 17 C 7.100246 4.665224 4.790985 3.907863 4.701208 18 C 6.752526 4.300294 4.268138 3.664742 4.344841 19 C 10.824859 8.918110 8.954649 8.915427 9.236510 20 C 7.604730 5.292656 5.291704 4.925258 5.461591 21 C 8.635642 6.386921 6.566386 6.147953 6.742717 22 C 9.596796 7.465776 7.634573 7.344875 7.855236 23 C 9.653682 7.627993 7.656015 7.542655 7.914031 24 C 8.744910 6.740535 6.597702 6.588672 6.859729 25 C 7.683107 5.526185 5.331795 5.225053 5.556331 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883237 3.605630 2.533142 3.606132 3.647277 28 C 4.445686 4.741536 3.805401 4.755037 4.661642 29 C 4.505434 5.089123 4.347359 5.119208 5.140531 30 C 3.956284 4.385211 3.843009 4.429215 4.714280 31 C 3.284798 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550392 33 H 1.081907 2.836878 3.688180 4.728252 5.888662 34 H 4.666405 2.635005 1.925440 2.499081 3.044800 35 H 4.665938 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605944 5.843114 4.944191 5.711594 37 H 8.835377 6.575814 6.874485 6.320230 7.015886 38 H 10.448271 8.352274 8.609773 8.280079 8.829040 39 H 9.027947 7.177380 6.926028 7.062039 7.208185 40 H 7.096721 4.991542 4.581049 4.591885 4.798157 41 H 4.367045 3.856999 2.731054 3.843268 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107951 43 H 4.457036 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700907 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693982 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714599 1.404093 22 C 5.977690 4.391884 3.769425 2.450899 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806147 24 C 5.537403 4.951561 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873576 7.236566 6.587199 10.638897 7.431944 28 C 6.124172 8.520644 7.937114 11.989096 8.813137 29 C 6.565298 8.951098 8.559979 13.004778 9.582454 30 C 5.851571 8.152259 7.944985 12.773381 9.095205 31 C 4.507566 6.787436 6.584072 11.507729 7.753432 32 H 7.057047 8.507909 7.740651 10.170744 8.059789 33 H 5.518748 7.246701 7.083314 11.545644 8.085257 34 H 2.499448 4.261479 3.254188 7.163654 3.862319 35 H 2.115330 4.248110 4.326679 9.801132 5.695620 36 H 3.489107 1.080449 2.218591 6.601568 2.937630 37 H 4.833329 2.705002 2.725786 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912354 7.000302 42 H 7.629593 10.017275 9.638269 14.034359 10.657042 43 H 6.491892 8.693152 8.630864 13.643547 9.852467 44 H 3.087393 4.704214 4.657571 9.628750 5.810781 45 H 2.635487 3.934289 3.485104 7.940276 4.364390 46 H 2.767035 4.827865 4.182986 8.539179 5.062358 47 H 2.709160 4.544882 4.408954 9.405561 5.572301 48 H 3.437284 5.731459 5.399260 10.211815 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383470 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729250 27 C 8.786544 9.710289 9.469291 8.228961 7.124394 28 C 10.167529 11.096465 10.839082 9.581546 8.497249 29 C 10.895243 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391080 9.145835 31 C 8.975847 10.115790 10.201885 9.148841 7.875293 32 H 9.038102 9.613053 9.299430 8.348143 7.687471 33 H 9.095380 10.151501 10.316425 9.440592 8.298576 34 H 5.222339 6.105611 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146581 1.084731 2.158726 3.409066 3.873536 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376252 9.187214 8.812777 7.516662 6.511048 42 H 11.975129 12.993441 12.840455 11.623784 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800201 7.975523 8.298643 7.513061 6.253808 45 H 5.387977 6.442662 6.650920 5.853924 4.671859 46 H 6.405686 7.389111 7.279689 6.133616 4.911919 47 H 6.747354 7.898612 8.070649 7.123013 5.823594 48 H 7.807942 8.906282 8.912277 7.802883 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137270 5.033450 5.599907 6.218223 6.294824 33 H 3.331190 4.159328 4.558575 4.299045 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256385 8.307046 9.583872 9.977578 9.129077 37 H 8.385501 9.232231 10.594553 11.206644 10.528680 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172408 8.265988 9.571937 10.681426 10.616889 40 H 5.888070 6.165051 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198934 4.239025 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367959 3.681514 4.792438 5.532289 5.331659 47 H 4.013161 4.697799 5.624835 5.984401 5.466739 48 H 2.673780 3.133151 3.901837 4.280964 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780010 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317583 5.221537 0.000000 35 H 2.806973 7.024715 4.436369 3.509413 0.000000 36 H 7.768309 9.359243 8.087268 5.301962 5.188678 37 H 9.148133 9.514226 9.191475 5.773452 6.829423 38 H 11.056752 10.465515 10.980444 7.143301 8.951945 39 H 9.446260 8.324574 9.793604 5.017468 8.071791 40 H 7.105983 7.098508 7.729701 2.723035 5.608295 41 H 3.368773 4.893387 4.849418 3.167186 4.476707 42 H 3.388084 6.892946 5.063738 6.928185 6.006459 43 H 2.136554 7.015324 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465639 45 H 4.145731 4.700555 3.730984 2.411617 3.244076 46 H 4.338788 7.413632 6.377344 2.599427 3.061066 47 H 4.487574 8.574617 6.704549 3.878336 2.513375 48 H 3.170201 7.589855 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456500 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448321 5.499926 42 H 11.038927 12.289242 14.000288 11.671774 9.542824 43 H 9.615556 11.148971 13.137813 11.564773 9.231446 44 H 5.563128 6.821616 8.796149 8.043344 5.808974 45 H 4.830387 5.587913 7.306129 6.369209 4.284220 46 H 5.851981 6.835933 8.407984 6.369384 4.053439 47 H 5.453080 6.920829 8.816594 7.552859 5.192770 48 H 6.739347 8.086655 9.892515 8.071560 5.697266 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699952 0.000000 45 H 4.469728 7.181296 6.132355 1.771868 0.000000 46 H 3.478382 6.493976 6.183936 4.677958 4.361587 47 H 4.837101 6.901370 6.074939 4.793385 4.918254 48 H 3.442177 5.181586 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849949560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3492 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2378. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2058 1014. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000587 -0.000000392 0.000001525 2 9 -0.000001364 0.000000075 0.000001279 3 9 -0.000002757 0.000000761 -0.000000895 4 8 -0.000000473 0.000000169 -0.000000439 5 7 -0.000000479 0.000000116 -0.000000089 6 7 -0.000000254 0.000000195 -0.000000752 7 7 -0.000001030 0.000000258 -0.000000422 8 7 0.000000650 -0.000000193 0.000000272 9 7 0.000003515 -0.000000437 -0.000002117 10 6 -0.000000549 0.000000271 -0.000000872 11 6 -0.000000923 0.000000213 0.000000051 12 6 -0.000000242 0.000000030 0.000000391 13 6 -0.000000676 0.000000095 0.000000237 14 6 -0.000000449 0.000000020 0.000000731 15 6 -0.000000864 0.000000081 0.000000593 16 6 0.000000256 -0.000000192 0.000000810 17 6 0.000001415 -0.000000470 0.000001079 18 6 0.000001261 -0.000000367 0.000000417 19 6 0.000003494 -0.000000688 -0.000001298 20 6 0.000001746 -0.000000374 -0.000000145 21 6 0.000002367 -0.000000503 -0.000000075 22 6 0.000002699 -0.000000510 -0.000000380 23 6 0.000002608 -0.000000377 -0.000001214 24 6 0.000002081 -0.000000232 -0.000001474 25 6 0.000001456 -0.000000159 -0.000000801 26 6 -0.000001378 0.000000307 0.000000205 27 6 -0.000001748 0.000000459 -0.000000370 28 6 -0.000002382 0.000000616 -0.000000373 29 6 -0.000002721 0.000000579 0.000000207 30 6 -0.000002376 0.000000422 0.000000756 31 6 -0.000001739 0.000000269 0.000000768 32 1 -0.000000567 0.000000352 -0.000001390 33 1 -0.000001094 0.000000155 0.000000611 34 1 -0.000000015 0.000000080 -0.000000409 35 1 -0.000000668 -0.000000042 0.000001227 36 1 0.000001815 -0.000000622 0.000001336 37 1 0.000002607 -0.000000677 0.000000528 38 1 0.000003421 -0.000000729 -0.000000307 39 1 0.000001921 -0.000000171 -0.000001758 40 1 0.000001056 -0.000000108 -0.000000843 41 1 -0.000001495 0.000000454 -0.000000788 42 1 -0.000003252 0.000000707 0.000000171 43 1 -0.000002608 0.000000398 0.000001192 44 1 -0.000000332 -0.000000070 0.000000859 45 1 0.000000253 -0.000000107 0.000000203 46 1 -0.000000686 0.000000128 0.000000130 47 1 -0.000000717 0.000000005 0.000000992 48 1 -0.000001370 0.000000205 0.000000644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003515 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000038 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 Trust test= 0.00D+00 RLast= 8.84D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-9.02702236D-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= 1.66728371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000278 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 -0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 -0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 -0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 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D120 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.749492D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732517 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389830 9.349993 -0.061224 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092981 11.284485 4.951488 6 7 0 2.380359 11.051877 5.318092 7 7 0 2.220247 12.969415 4.100023 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539810 3.964047 12.103400 10 6 0 3.003848 12.093693 4.783389 11 6 0 1.024063 12.419382 4.223703 12 6 0 0.045829 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223251 14 6 0 -1.257235 8.303654 4.407638 15 6 0 -1.270195 7.079252 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157584 7.392681 8.099641 18 6 0 -0.862688 7.023907 7.818929 19 6 0 2.790179 4.486665 11.374264 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238645 6.219874 10.101288 22 6 0 0.645795 5.601359 10.966849 23 6 0 1.875802 5.122804 10.486941 24 6 0 2.198797 5.276641 9.130309 25 6 0 1.304631 5.896006 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251477 1.988598 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664469 10.996173 0.941096 31 6 0 -0.760945 10.509900 2.234351 32 1 0 4.070345 12.227339 4.902231 33 1 0 0.090702 12.798654 3.829354 34 1 0 1.032282 7.882797 5.316704 35 1 0 -2.099169 8.953714 4.149173 36 1 0 -2.714831 7.264419 9.016371 37 1 0 -1.179099 6.595646 10.492201 38 1 0 0.396907 5.487937 12.016531 39 1 0 3.148571 4.907453 8.758163 40 1 0 1.552447 6.009479 7.223281 41 1 0 1.997060 8.581106 2.381976 42 1 0 0.521072 10.960453 -0.869283 43 1 0 -1.421842 11.678351 0.572184 44 1 0 -0.907442 10.855146 5.170800 45 1 0 0.181781 9.945581 6.231837 46 1 0 -0.407542 6.442086 3.701686 47 1 0 -2.179267 6.492771 3.644795 48 1 0 -1.228695 7.381412 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791635 0.000000 5 N 5.390531 3.511874 5.527329 3.005355 0.000000 6 N 6.195253 4.786570 5.642122 3.102068 1.358620 7 N 7.521481 4.639831 5.517695 4.776115 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353237 9.107035 10.522624 10 C 7.371357 5.257156 5.601356 4.200872 2.081944 11 C 6.333112 3.419197 5.444913 4.108493 1.349967 12 C 3.972753 2.954429 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972288 4.316165 17 C 1.712778 6.225655 9.545144 5.027331 5.968515 18 C 2.547732 6.283744 8.836649 4.141416 5.495396 19 C 8.185857 11.530427 12.433126 8.066908 9.504888 20 C 3.980545 7.573195 9.575705 4.831141 6.284407 21 C 4.689027 8.672846 10.953683 6.185117 7.344654 22 C 6.064040 9.901533 11.777619 7.072149 8.287488 23 C 6.766773 10.173406 11.375286 6.857110 8.319877 24 C 6.303004 9.258990 10.055494 5.665710 7.401321 25 C 4.991266 7.934451 9.086664 4.519700 6.333493 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772227 3.622122 2.354022 4.941210 4.900572 30 C 6.839015 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287191 6.308310 5.978222 4.876678 3.123476 33 H 6.261986 2.781403 5.684704 4.652532 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421776 35 H 2.827727 2.316082 6.167301 3.358816 4.033116 36 H 2.444855 7.112510 10.621202 6.089028 6.869035 37 H 4.402769 8.686781 11.475995 6.703902 7.605725 38 H 6.756448 10.767656 12.835863 8.107757 9.165113 39 H 7.133432 9.701815 9.904213 5.828866 7.706021 40 H 4.942601 7.310854 8.057559 3.620668 5.761756 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803281 4.510667 2.595920 5.984756 5.857769 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722410 2.353769 6.364870 3.362122 2.057698 45 H 3.608894 3.924613 6.695732 2.604274 2.064520 46 H 4.261738 4.762672 5.517310 2.577103 5.221341 47 H 3.561549 4.510442 6.540255 3.914635 5.947737 48 H 4.657979 3.647269 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880387 12.119899 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952669 0.000000 11 C 2.215242 1.322381 5.802420 11.828410 2.082996 12 C 2.447473 3.601515 3.330018 10.004802 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342601 6.713839 16 C 4.969038 6.487230 1.306935 8.894886 6.191883 17 C 6.459076 8.140167 2.311142 7.761824 7.728999 18 C 5.744221 7.660537 1.378913 6.863048 7.061681 19 C 8.941319 11.189123 6.481599 1.169066 10.067381 20 C 6.237573 8.344118 2.458080 5.399326 7.546452 21 C 7.286041 9.360430 3.740119 4.834659 8.561283 22 C 8.038987 10.194139 4.881402 3.513952 9.270707 23 C 7.881971 10.123274 5.089519 2.593180 9.077240 24 C 6.922377 9.191464 4.239566 3.515749 8.125024 25 C 6.039192 8.263501 2.856004 4.837379 7.312746 26 C 3.643246 4.128038 4.446671 11.409489 4.248030 27 C 3.952118 4.385779 5.226628 11.642113 4.357476 28 C 4.918926 4.777872 6.574988 12.974511 5.004459 29 C 5.552608 4.951065 7.235638 14.029523 5.518917 30 C 5.332184 4.711061 6.699509 13.846436 5.424419 31 C 4.435199 4.291557 5.366327 12.599318 4.814527 32 H 2.100168 2.148739 6.885949 10.973618 1.081388 33 H 3.241929 2.153459 6.144769 12.585963 3.145405 34 H 3.443890 5.363326 2.010191 8.228216 4.680080 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347317 9.004025 3.354551 7.716394 8.599031 37 H 7.700593 9.645747 4.088898 5.638207 8.961925 38 H 8.930878 11.043921 5.844187 3.493941 10.136592 39 H 7.083655 9.357098 4.875632 3.497669 8.213514 40 H 5.453527 7.657768 2.495828 5.652341 6.713963 41 H 3.856476 4.717919 4.988227 10.872138 4.372491 42 H 6.461341 5.622911 8.310417 15.045032 6.277031 43 H 6.113334 5.232333 7.451141 14.734226 6.123193 44 H 3.296974 3.924174 3.825356 10.739006 4.120956 45 H 2.625370 4.224163 2.732719 9.029416 3.830986 46 H 5.624530 7.047694 2.957848 9.607865 6.689420 47 H 6.661498 7.842823 3.453825 10.519043 7.715660 48 H 5.895607 6.772260 4.157422 11.301402 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100246 4.665224 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664741 4.344841 19 C 10.824864 8.918114 8.954650 8.915427 9.236508 20 C 7.604732 5.292657 5.291704 4.925257 5.461590 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596798 7.465778 7.634573 7.344874 7.855235 23 C 9.653685 7.627996 7.656016 7.542655 7.914030 24 C 8.744914 6.740539 6.597703 6.588671 6.859727 25 C 7.683110 5.526189 5.331796 5.225052 5.556329 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661643 29 C 4.505431 5.089122 4.347359 5.119209 5.140531 30 C 3.956284 4.385210 3.843009 4.429215 4.714279 31 C 3.284798 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888662 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605943 5.843113 4.944191 5.711595 37 H 8.835377 6.575814 6.874484 6.320230 7.015887 38 H 10.448273 8.352276 8.609773 8.280079 8.829040 39 H 9.027953 7.177385 6.926029 7.062038 7.208182 40 H 7.096725 4.991546 4.581050 4.591884 4.798154 41 H 4.367041 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136786 5.430822 6.169834 6.107951 43 H 4.457036 5.054903 4.690579 5.111397 5.450629 44 H 2.659800 1.092136 2.190320 2.686054 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798579 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269872 1.424115 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638897 7.431943 28 C 6.124172 8.520644 7.937114 11.989095 8.813136 29 C 6.565299 8.951099 8.559978 13.004778 9.582454 30 C 5.851572 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584073 11.507730 7.753433 32 H 7.057046 8.507905 7.740649 10.170746 8.059787 33 H 5.518749 7.246702 7.083316 11.545649 8.085259 34 H 2.499448 4.261478 3.254187 7.163655 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937629 37 H 4.833329 2.705003 2.725785 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912353 7.000301 42 H 7.629593 10.017276 9.638269 14.034359 10.657041 43 H 6.491892 8.693153 8.630864 13.643548 9.852467 44 H 3.087394 4.704214 4.657573 9.628755 5.810784 45 H 2.635487 3.934287 3.485104 7.940281 4.364392 46 H 2.767035 4.827866 4.182985 8.539177 5.062357 47 H 2.709160 4.544883 4.408955 9.405559 5.572301 48 H 3.437284 5.731460 5.399260 10.211814 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729250 27 C 8.786543 9.710288 9.469291 8.228960 7.124393 28 C 10.167528 11.096464 10.839081 9.581545 8.497248 29 C 10.895242 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975847 10.115791 10.201886 9.148842 7.875294 32 H 9.038099 9.613051 9.299431 8.348146 7.687472 33 H 9.095382 10.151504 10.316429 9.440597 8.298579 34 H 5.222338 6.105610 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187212 8.812775 7.516660 6.511047 42 H 11.975128 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284167 10.008605 44 H 6.800203 7.975526 8.298647 7.513065 6.253812 45 H 5.387977 6.442664 6.650924 5.853929 4.671864 46 H 6.405686 7.389110 7.279687 6.133613 4.911916 47 H 6.747354 7.898611 8.070647 7.123010 5.823591 48 H 7.807942 8.906281 8.912276 7.802881 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446142 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137271 5.033449 5.599906 6.218224 6.294826 33 H 3.331188 4.159324 4.558570 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385500 9.232230 10.594552 11.206643 10.528680 38 H 10.114413 10.744325 12.131001 12.924275 12.415009 39 H 8.172408 8.265987 9.571936 10.681425 10.616889 40 H 5.888070 6.165051 7.521650 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367959 3.681515 4.792439 5.532289 5.331658 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673780 3.133152 3.901839 4.280965 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780013 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317581 5.221536 0.000000 35 H 2.806974 7.024715 4.436370 3.509413 0.000000 36 H 7.768309 9.359239 8.087269 5.301961 5.188678 37 H 9.148132 9.514221 9.191476 5.773451 6.829423 38 H 11.056752 10.465512 10.980446 7.143300 8.951946 39 H 9.446261 8.324578 9.793609 5.017469 8.071791 40 H 7.105983 7.098511 7.729705 2.723036 5.608295 41 H 3.368773 4.893385 4.849414 3.167185 4.476708 42 H 3.388084 6.892947 5.063733 6.928185 6.006461 43 H 2.136554 7.015327 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563785 3.552278 2.465639 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338787 7.413632 6.377343 2.599428 3.061066 47 H 4.487573 8.574617 6.704549 3.878337 2.513375 48 H 3.170199 7.589855 5.745139 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933409 10.244649 7.448320 5.499926 42 H 11.038927 12.289241 14.000288 11.671773 9.542824 43 H 9.615556 11.148971 13.137814 11.564774 9.231446 44 H 5.563128 6.821616 8.796152 8.043350 5.808978 45 H 4.830385 5.587912 7.306131 6.369215 4.284225 46 H 5.851982 6.835933 8.407983 6.369380 4.053436 47 H 5.453081 6.920830 8.816593 7.552855 5.192766 48 H 6.739348 8.086655 9.892514 8.071556 5.697263 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132355 1.771868 0.000000 46 H 3.478383 6.493976 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793385 4.918254 48 H 3.442179 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850092918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 983. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3589 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 983. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2391 627. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000655 -0.000000363 0.000001491 2 9 -0.000001451 0.000000154 0.000001353 3 9 -0.000002757 0.000000781 -0.000000890 4 8 -0.000000480 0.000000188 -0.000000421 5 7 -0.000000458 0.000000065 -0.000000014 6 7 -0.000000266 0.000000205 -0.000000709 7 7 -0.000000907 0.000000326 -0.000000414 8 7 0.000000600 -0.000000206 0.000000327 9 7 0.000003565 -0.000000483 -0.000002044 10 6 -0.000000649 0.000000282 -0.000000921 11 6 -0.000000895 0.000000148 0.000000137 12 6 -0.000000257 -0.000000020 0.000000274 13 6 -0.000000595 0.000000141 0.000000132 14 6 -0.000000519 -0.000000021 0.000000736 15 6 -0.000000819 0.000000100 0.000000630 16 6 0.000000183 -0.000000150 0.000000736 17 6 0.000001340 -0.000000492 0.000001070 18 6 0.000001318 -0.000000352 0.000000388 19 6 0.000003044 -0.000000363 -0.000001768 20 6 0.000001795 -0.000000384 -0.000000150 21 6 0.000002444 -0.000000574 0.000000073 22 6 0.000003039 -0.000000643 -0.000000493 23 6 0.000002731 -0.000000438 -0.000001128 24 6 0.000001955 -0.000000249 -0.000001151 25 6 0.000001639 -0.000000293 -0.000000699 26 6 -0.000001332 0.000000227 0.000000194 27 6 -0.000001759 0.000000469 -0.000000360 28 6 -0.000002410 0.000000573 -0.000000320 29 6 -0.000002712 0.000000575 0.000000182 30 6 -0.000002380 0.000000433 0.000000710 31 6 -0.000001625 0.000000214 0.000000739 32 1 -0.000000573 0.000000346 -0.000001419 33 1 -0.000001171 0.000000180 0.000000552 34 1 -0.000000024 0.000000063 -0.000000410 35 1 -0.000000675 -0.000000047 0.000001226 36 1 0.000001806 -0.000000629 0.000001362 37 1 0.000002550 -0.000000656 0.000000535 38 1 0.000003400 -0.000000707 -0.000000382 39 1 0.000001849 -0.000000128 -0.000001748 40 1 0.000001039 -0.000000097 -0.000000853 41 1 -0.000001508 0.000000487 -0.000000814 42 1 -0.000003257 0.000000712 0.000000180 43 1 -0.000002625 0.000000412 0.000001195 44 1 -0.000000319 -0.000000055 0.000000858 45 1 0.000000272 -0.000000086 0.000000265 46 1 -0.000000694 0.000000144 0.000000135 47 1 -0.000000732 0.000000002 0.000000999 48 1 -0.000001375 0.000000212 0.000000630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003565 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000026 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 Trust test= 0.00D+00 RLast= 7.51D-06 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 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-4.97743316D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000241 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 -0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 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3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 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=-4.185653D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119137 6.732516 2 9 0 -1.803772 10.940495 2.996054 3 9 0 2.389827 9.349992 -0.061227 4 8 0 1.184742 8.320881 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051874 5.318091 7 7 0 2.220248 12.969415 4.100025 8 7 0 -0.463667 7.306940 6.529713 9 7 0 3.539811 3.964053 12.103403 10 6 0 3.003850 12.093692 4.783389 11 6 0 1.024064 12.419381 4.223706 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270196 7.079252 3.493594 16 6 0 -1.411893 7.883538 5.839436 17 6 0 -2.157585 7.392679 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790179 4.486669 11.374266 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238646 6.219872 10.101287 22 6 0 0.645794 5.601358 10.966849 23 6 0 1.875802 5.122807 10.486942 24 6 0 2.198798 5.276644 9.130310 25 6 0 1.304632 5.896008 8.273030 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243579 9.251476 1.988597 28 6 0 1.342939 9.736414 0.693250 29 6 0 0.407536 10.602376 0.147272 30 6 0 -0.664470 10.996175 0.941097 31 6 0 -0.760944 10.509901 2.234352 32 1 0 4.070347 12.227337 4.902230 33 1 0 0.090703 12.798654 3.829358 34 1 0 1.032282 7.882794 5.316702 35 1 0 -2.099169 8.953715 4.149172 36 1 0 -2.714833 7.264417 9.016370 37 1 0 -1.179102 6.595643 10.492200 38 1 0 0.396905 5.487936 12.016531 39 1 0 3.148574 4.907459 8.758166 40 1 0 1.552449 6.009482 7.223282 41 1 0 1.997058 8.581104 2.381973 42 1 0 0.521070 10.960455 -0.869283 43 1 0 -1.421841 11.678355 0.572187 44 1 0 -0.907440 10.855145 5.170801 45 1 0 0.181783 9.945578 6.231837 46 1 0 -0.407543 6.442086 3.701685 47 1 0 -2.179268 6.492772 3.644794 48 1 0 -1.228695 7.381412 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390532 3.511872 5.527331 3.005356 0.000000 6 N 6.195254 4.786568 5.642124 3.102068 1.358620 7 N 7.521481 4.639829 5.517699 4.776116 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655766 13.353239 9.107035 10.522620 10 C 7.371358 5.257153 5.601359 4.200873 2.081944 11 C 6.333111 3.419195 5.444916 4.108494 1.349967 12 C 3.972754 2.954428 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767843 3.929561 5.584691 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972288 4.316165 17 C 1.712778 6.225655 9.545144 5.027332 5.968516 18 C 2.547732 6.283743 8.836650 4.141416 5.495395 19 C 8.185856 11.530425 12.433128 8.066908 9.504883 20 C 3.980545 7.573194 9.575706 4.831142 6.284406 21 C 4.689027 8.672845 10.953685 6.185118 7.344654 22 C 6.064040 9.901532 11.777621 7.072150 8.287487 23 C 6.766773 10.173405 11.375288 6.857110 8.319873 24 C 6.303004 9.258989 10.055496 5.665710 7.401317 25 C 4.991267 7.934450 9.086665 4.519700 6.333490 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027777 4.537797 29 C 7.772226 3.622122 2.354022 4.941210 4.900573 30 C 6.839014 2.350311 3.611551 4.792171 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287192 6.308308 5.978224 4.876679 3.123476 33 H 6.261985 2.781400 5.684707 4.652533 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421776 35 H 2.827727 2.316082 6.167299 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089029 6.869035 37 H 4.402769 8.686781 11.475997 6.703904 7.605726 38 H 6.756448 10.767654 12.835865 8.107758 9.165112 39 H 7.133432 9.701814 9.904215 5.828866 7.706016 40 H 4.942602 7.310853 8.057560 3.620668 5.761752 41 H 6.559473 4.515544 2.591270 2.246993 3.837711 42 H 8.803280 4.510668 2.595920 5.984756 5.857771 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722410 2.353768 6.364871 3.362122 2.057698 45 H 3.608895 3.924612 6.695733 2.604273 2.064520 46 H 4.261738 4.762674 5.517309 2.577103 5.221341 47 H 3.561548 4.510444 6.540254 3.914635 5.947737 48 H 4.657979 3.647271 4.821306 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880384 12.119894 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952665 0.000000 11 C 2.215242 1.322381 5.802419 11.828405 2.082995 12 C 2.447473 3.601515 3.330016 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873499 3.149659 10.342602 6.713839 16 C 4.969039 6.487230 1.306935 8.894886 6.191883 17 C 6.459077 8.140168 2.311142 7.761823 7.729000 18 C 5.744222 7.660536 1.378913 6.863047 7.061681 19 C 8.941315 11.189119 6.481599 1.169066 10.067378 20 C 6.237573 8.344117 2.458080 5.399325 7.546451 21 C 7.286042 9.360430 3.740119 4.834658 8.561284 22 C 8.038987 10.194137 4.881402 3.513951 9.270706 23 C 7.881969 10.123271 5.089519 2.593180 9.077237 24 C 6.922374 9.191460 4.239566 3.515749 8.125021 25 C 6.039190 8.263499 2.856004 4.837378 7.312743 26 C 3.643246 4.128039 4.446671 11.409489 4.248030 27 C 3.952119 4.385782 5.226629 11.642114 4.357477 28 C 4.918927 4.777875 6.574989 12.974513 5.004460 29 C 5.552609 4.951067 7.235638 14.029524 5.518918 30 C 5.332183 4.711062 6.699509 13.846436 5.424419 31 C 4.435198 4.291556 5.366327 12.599317 4.814526 32 H 2.100168 2.148739 6.885949 10.973615 1.081388 33 H 3.241929 2.153459 6.144768 12.585958 3.145405 34 H 3.443892 5.363327 2.010191 8.228216 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025154 36 H 7.347319 9.004025 3.354551 7.716394 8.599032 37 H 7.700596 9.645748 4.088898 5.638206 8.961927 38 H 8.930878 11.043920 5.844187 3.493941 10.136592 39 H 7.083650 9.357093 4.875632 3.497669 8.213509 40 H 5.453523 7.657765 2.495828 5.652341 6.713959 41 H 3.856478 4.717923 4.988228 10.872140 4.372494 42 H 6.461341 5.622914 8.310417 15.045033 6.277032 43 H 6.113333 5.232332 7.451140 14.734225 6.123191 44 H 3.296974 3.924174 3.825354 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047694 2.957848 9.607867 6.689420 47 H 6.661498 7.842824 3.453826 10.519046 7.715660 48 H 5.895607 6.772262 4.157422 11.301404 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100246 4.665224 4.790985 3.907863 4.701208 18 C 6.752526 4.300294 4.268138 3.664742 4.344841 19 C 10.824859 8.918111 8.954649 8.915428 9.236510 20 C 7.604730 5.292656 5.291704 4.925258 5.461590 21 C 8.635642 6.386921 6.566386 6.147953 6.742717 22 C 9.596796 7.465776 7.634574 7.344875 7.855236 23 C 9.653682 7.627993 7.656015 7.542655 7.914031 24 C 8.744910 6.740535 6.597703 6.588671 6.859729 25 C 7.683107 5.526186 5.331795 5.225053 5.556330 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883236 3.605629 2.533142 3.606132 3.647278 28 C 4.445686 4.741535 3.805401 4.755037 4.661642 29 C 4.505434 5.089123 4.347359 5.119208 5.140531 30 C 3.956285 4.385211 3.843009 4.429215 4.714280 31 C 3.284798 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888662 34 H 4.666404 2.635005 1.925440 2.499081 3.044800 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605943 5.843114 4.944191 5.711595 37 H 8.835377 6.575814 6.874485 6.320231 7.015886 38 H 10.448271 8.352274 8.609773 8.280079 8.829040 39 H 9.027948 7.177380 6.926028 7.062038 7.208184 40 H 7.096721 4.991543 4.581049 4.591885 4.798156 41 H 4.367044 3.856999 2.731054 3.843269 3.763802 42 H 5.321655 6.136786 5.430822 6.169834 6.107951 43 H 4.457036 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806147 24 C 5.537403 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638897 7.431944 28 C 6.124172 8.520644 7.937114 11.989096 8.813137 29 C 6.565298 8.951098 8.559979 13.004778 9.582454 30 C 5.851571 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507729 7.753432 32 H 7.057046 8.507907 7.740650 10.170743 8.059788 33 H 5.518748 7.246701 7.083314 11.545644 8.085257 34 H 2.499448 4.261479 3.254188 7.163654 3.862319 35 H 2.115330 4.248110 4.326679 9.801132 5.695620 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833329 2.705002 2.725786 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912354 7.000303 42 H 7.629593 10.017275 9.638269 14.034360 10.657042 43 H 6.491892 8.693152 8.630864 13.643547 9.852467 44 H 3.087393 4.704214 4.657571 9.628751 5.810781 45 H 2.635487 3.934288 3.485103 7.940276 4.364390 46 H 2.767035 4.827865 4.182985 8.539179 5.062358 47 H 2.709160 4.544882 4.408954 9.405561 5.572301 48 H 3.437284 5.731459 5.399260 10.211815 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729250 27 C 8.786544 9.710289 9.469291 8.228961 7.124394 28 C 10.167529 11.096465 10.839082 9.581546 8.497249 29 C 10.895243 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391080 9.145836 31 C 8.975846 10.115790 10.201885 9.148841 7.875293 32 H 9.038100 9.613052 9.299429 8.348143 7.687470 33 H 9.095380 10.151501 10.316425 9.440593 8.298576 34 H 5.222339 6.105611 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142796 1.084555 41 H 8.376252 9.187214 8.812777 7.516662 6.511048 42 H 11.975129 12.993441 12.840455 11.623784 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800201 7.975524 8.298643 7.513061 6.253808 45 H 5.387976 6.442662 6.650920 5.853925 4.671860 46 H 6.405686 7.389110 7.279689 6.133616 4.911918 47 H 6.747354 7.898612 8.070649 7.123012 5.823594 48 H 7.807942 8.906282 8.912277 7.802882 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137270 5.033450 5.599907 6.218224 6.294825 33 H 3.331190 4.159327 4.558573 4.299044 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385501 9.232231 10.594553 11.206644 10.528680 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172408 8.265988 9.571937 10.681426 10.616889 40 H 5.888070 6.165052 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367960 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697799 5.624835 5.984402 5.466739 48 H 2.673780 3.133151 3.901838 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780011 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317582 5.221536 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768308 9.359241 8.087268 5.301962 5.188678 37 H 9.148133 9.514224 9.191475 5.773452 6.829424 38 H 11.056752 10.465513 10.980444 7.143301 8.951946 39 H 9.446261 8.324573 9.793604 5.017468 8.071791 40 H 7.105983 7.098508 7.729701 2.723035 5.608295 41 H 3.368773 4.893387 4.849417 3.167186 4.476707 42 H 3.388084 6.892947 5.063736 6.928185 6.006460 43 H 2.136554 7.015325 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730984 2.411617 3.244076 46 H 4.338788 7.413632 6.377344 2.599426 3.061066 47 H 4.487574 8.574617 6.704550 3.878336 2.513375 48 H 3.170201 7.589855 5.745140 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448321 5.499927 42 H 11.038927 12.289242 14.000288 11.671774 9.542824 43 H 9.615555 11.148971 13.137813 11.564773 9.231446 44 H 5.563128 6.821616 8.796150 8.043345 5.808974 45 H 4.830386 5.587912 7.306129 6.369209 4.284220 46 H 5.851981 6.835933 8.407984 6.369383 4.053439 47 H 5.453081 6.920829 8.816594 7.552859 5.192769 48 H 6.739347 8.086655 9.892515 8.071559 5.697266 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469728 7.181296 6.132355 1.771868 0.000000 46 H 3.478383 6.493977 6.183937 4.677958 4.361586 47 H 4.837101 6.901371 6.074939 4.793385 4.918254 48 H 3.442178 5.181586 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849979230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2021. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3176 1778. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000621 -0.000000404 0.000001533 2 9 -0.000001385 0.000000090 0.000001288 3 9 -0.000002741 0.000000756 -0.000000903 4 8 -0.000000470 0.000000165 -0.000000440 5 7 -0.000000451 0.000000116 -0.000000082 6 7 -0.000000267 0.000000203 -0.000000755 7 7 -0.000001005 0.000000262 -0.000000419 8 7 0.000000663 -0.000000195 0.000000267 9 7 0.000003544 -0.000000457 -0.000002087 10 6 -0.000000568 0.000000267 -0.000000876 11 6 -0.000000953 0.000000213 0.000000052 12 6 -0.000000255 0.000000033 0.000000392 13 6 -0.000000680 0.000000097 0.000000232 14 6 -0.000000447 0.000000016 0.000000710 15 6 -0.000000857 0.000000080 0.000000605 16 6 0.000000228 -0.000000178 0.000000792 17 6 0.000001377 -0.000000463 0.000001089 18 6 0.000001256 -0.000000362 0.000000417 19 6 0.000003300 -0.000000553 -0.000001492 20 6 0.000001757 -0.000000375 -0.000000163 21 6 0.000002378 -0.000000521 -0.000000012 22 6 0.000002824 -0.000000561 -0.000000416 23 6 0.000002677 -0.000000423 -0.000001145 24 6 0.000002054 -0.000000250 -0.000001346 25 6 0.000001503 -0.000000189 -0.000000774 26 6 -0.000001382 0.000000302 0.000000218 27 6 -0.000001757 0.000000466 -0.000000372 28 6 -0.000002390 0.000000616 -0.000000369 29 6 -0.000002710 0.000000567 0.000000205 30 6 -0.000002399 0.000000435 0.000000757 31 6 -0.000001702 0.000000255 0.000000753 32 1 -0.000000563 0.000000352 -0.000001392 33 1 -0.000001087 0.000000150 0.000000612 34 1 -0.000000014 0.000000080 -0.000000410 35 1 -0.000000669 -0.000000042 0.000001234 36 1 0.000001817 -0.000000625 0.000001339 37 1 0.000002598 -0.000000673 0.000000520 38 1 0.000003410 -0.000000716 -0.000000347 39 1 0.000001890 -0.000000155 -0.000001758 40 1 0.000001051 -0.000000102 -0.000000861 41 1 -0.000001489 0.000000452 -0.000000790 42 1 -0.000003255 0.000000710 0.000000172 43 1 -0.000002605 0.000000394 0.000001198 44 1 -0.000000325 -0.000000070 0.000000858 45 1 0.000000254 -0.000000108 0.000000200 46 1 -0.000000688 0.000000129 0.000000128 47 1 -0.000000716 0.000000006 0.000000993 48 1 -0.000001371 0.000000207 0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003544 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000019 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 Trust test= 0.00D+00 RLast= 6.17D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.87114180D-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= 1.66728371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 -0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 -0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 -0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 -0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 -0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A43 2.10245 -0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 -0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A51 2.11139 0.00000 0.00000 0.00000 0.00000 2.11139 A52 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A54 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A55 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A56 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A59 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08829 A60 2.09317 -0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A62 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A63 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A64 2.08014 -0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A67 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A71 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A77 2.12065 -0.00000 0.00000 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-3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D12 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D13 0.12438 0.00000 0.00000 0.00000 0.00000 0.12438 D14 -1.35391 0.00000 0.00000 -0.00000 -0.00000 -1.35391 D15 2.79310 0.00000 0.00000 -0.00000 -0.00000 2.79310 D16 0.75411 -0.00000 0.00000 -0.00000 -0.00000 0.75410 D17 1.65460 0.00000 0.00000 -0.00000 -0.00000 1.65460 D18 -0.48157 0.00000 0.00000 -0.00000 -0.00000 -0.48158 D19 -2.52057 -0.00000 0.00000 -0.00000 -0.00000 -2.52057 D20 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D21 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D22 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D23 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D24 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D25 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D26 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D27 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D28 0.00824 -0.00000 0.00000 -0.00000 -0.00000 0.00824 D29 -3.14094 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-1.02049 -0.00000 0.00000 -0.00000 -0.00000 -1.02049 D48 0.01566 -0.00000 0.00000 -0.00000 -0.00000 0.01566 D49 -3.09956 -0.00000 0.00000 -0.00000 -0.00000 -3.09956 D50 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 D51 -1.01524 -0.00000 0.00000 -0.00000 -0.00000 -1.01524 D52 -2.07864 -0.00000 0.00000 -0.00000 -0.00000 -2.07864 D53 1.08932 -0.00000 0.00000 -0.00000 -0.00000 1.08932 D54 1.02079 -0.00000 0.00000 0.00000 0.00000 1.02079 D55 3.11785 -0.00000 0.00000 0.00000 0.00000 3.11785 D56 -1.07039 -0.00000 0.00000 0.00000 0.00000 -1.07039 D57 -1.11987 0.00000 0.00000 0.00000 0.00000 -1.11987 D58 0.97719 0.00000 0.00000 0.00000 0.00000 0.97719 D59 3.07214 0.00000 0.00000 0.00000 0.00000 3.07214 D60 3.09148 0.00000 0.00000 0.00000 0.00000 3.09148 D61 -1.09465 0.00000 0.00000 0.00000 0.00000 -1.09465 D62 1.00030 0.00000 0.00000 0.00000 0.00000 1.00030 D63 2.27947 -0.00000 0.00000 -0.00000 -0.00000 2.27946 D64 -0.86686 -0.00000 0.00000 -0.00000 -0.00000 -0.86686 D65 -1.85464 0.00000 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0.00000 0.00000 0.00313 D84 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D85 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D86 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D87 -3.12735 -0.00000 0.00000 -0.00000 -0.00000 -3.12735 D88 0.00890 -0.00000 0.00000 -0.00000 -0.00000 0.00890 D89 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00416 -0.00000 0.00000 0.00000 0.00000 0.00416 D92 -3.13587 0.00000 0.00000 0.00000 0.00000 -3.13587 D93 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D94 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D95 -0.00182 -0.00000 0.00000 -0.00000 -0.00000 -0.00182 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D100 0.00433 0.00000 0.00000 0.00000 0.00000 0.00433 D101 -3.12288 0.00000 0.00000 0.00000 0.00000 -3.12288 D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.882201D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732517 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389830 9.349993 -0.061224 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092981 11.284485 4.951489 6 7 0 2.380359 11.051876 5.318093 7 7 0 2.220248 12.969415 4.100024 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539810 3.964047 12.103400 10 6 0 3.003848 12.093693 4.783390 11 6 0 1.024063 12.419382 4.223704 12 6 0 0.045829 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270195 7.079251 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157584 7.392681 8.099641 18 6 0 -0.862688 7.023908 7.818929 19 6 0 2.790179 4.486665 11.374264 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238645 6.219874 10.101288 22 6 0 0.645795 5.601359 10.966849 23 6 0 1.875802 5.122804 10.486941 24 6 0 2.198797 5.276641 9.130309 25 6 0 1.304631 5.896006 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251477 1.988598 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760945 10.509900 2.234351 32 1 0 4.070346 12.227338 4.902232 33 1 0 0.090703 12.798654 3.829354 34 1 0 1.032282 7.882797 5.316704 35 1 0 -2.099169 8.953714 4.149173 36 1 0 -2.714831 7.264419 9.016371 37 1 0 -1.179099 6.595647 10.492201 38 1 0 0.396907 5.487938 12.016531 39 1 0 3.148571 4.907453 8.758163 40 1 0 1.552447 6.009479 7.223281 41 1 0 1.997059 8.581106 2.381976 42 1 0 0.521072 10.960454 -0.869283 43 1 0 -1.421842 11.678351 0.572184 44 1 0 -0.907442 10.855146 5.170800 45 1 0 0.181780 9.945580 6.231837 46 1 0 -0.407542 6.442086 3.701686 47 1 0 -2.179267 6.492771 3.644795 48 1 0 -1.228695 7.381412 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791635 0.000000 5 N 5.390531 3.511874 5.527329 3.005355 0.000000 6 N 6.195253 4.786571 5.642123 3.102067 1.358620 7 N 7.521481 4.639832 5.517695 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655768 13.353237 9.107035 10.522624 10 C 7.371357 5.257156 5.601357 4.200872 2.081944 11 C 6.333112 3.419198 5.444913 4.108493 1.349967 12 C 3.972753 2.954429 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972288 4.316165 17 C 1.712778 6.225655 9.545144 5.027331 5.968515 18 C 2.547732 6.283743 8.836649 4.141416 5.495396 19 C 8.185857 11.530427 12.433126 8.066908 9.504887 20 C 3.980545 7.573195 9.575705 4.831141 6.284407 21 C 4.689027 8.672846 10.953683 6.185117 7.344654 22 C 6.064040 9.901533 11.777619 7.072149 8.287488 23 C 6.766773 10.173406 11.375286 6.857110 8.319876 24 C 6.303004 9.258990 10.055494 5.665710 7.401321 25 C 4.991266 7.934451 9.086664 4.519700 6.333492 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537796 29 C 7.772226 3.622122 2.354022 4.941210 4.900572 30 C 6.839014 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287190 6.308311 5.978223 4.876678 3.123476 33 H 6.261986 2.781403 5.684703 4.652532 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316082 6.167301 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089028 6.869034 37 H 4.402769 8.686781 11.475995 6.703902 7.605724 38 H 6.756448 10.767656 12.835863 8.107757 9.165113 39 H 7.133432 9.701815 9.904213 5.828866 7.706020 40 H 4.942601 7.310854 8.057559 3.620669 5.761756 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803281 4.510668 2.595920 5.984756 5.857770 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722410 2.353769 6.364870 3.362122 2.057698 45 H 3.608893 3.924613 6.695732 2.604274 2.064520 46 H 4.261738 4.762672 5.517310 2.577103 5.221341 47 H 3.561549 4.510442 6.540255 3.914635 5.947737 48 H 4.657980 3.647269 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880386 12.119898 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952668 0.000000 11 C 2.215242 1.322381 5.802420 11.828409 2.082996 12 C 2.447473 3.601515 3.330018 10.004801 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342600 6.713839 16 C 4.969038 6.487230 1.306935 8.894886 6.191882 17 C 6.459075 8.140167 2.311142 7.761824 7.728999 18 C 5.744221 7.660536 1.378913 6.863047 7.061680 19 C 8.941318 11.189122 6.481599 1.169066 10.067380 20 C 6.237572 8.344117 2.458080 5.399326 7.546451 21 C 7.286041 9.360429 3.740119 4.834659 8.561282 22 C 8.038987 10.194138 4.881402 3.513952 9.270706 23 C 7.881971 10.123273 5.089519 2.593180 9.077239 24 C 6.922377 9.191464 4.239566 3.515749 8.125023 25 C 6.039192 8.263501 2.856004 4.837379 7.312745 26 C 3.643246 4.128039 4.446671 11.409489 4.248030 27 C 3.952118 4.385779 5.226629 11.642113 4.357476 28 C 4.918926 4.777872 6.574988 12.974511 5.004459 29 C 5.552609 4.951065 7.235638 14.029523 5.518918 30 C 5.332184 4.711062 6.699509 13.846436 5.424420 31 C 4.435200 4.291557 5.366327 12.599318 4.814527 32 H 2.100168 2.148739 6.885948 10.973617 1.081388 33 H 3.241929 2.153459 6.144769 12.585962 3.145405 34 H 3.443890 5.363326 2.010191 8.228216 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347317 9.004025 3.354551 7.716394 8.599030 37 H 7.700593 9.645746 4.088898 5.638207 8.961924 38 H 8.930877 11.043920 5.844187 3.493941 10.136591 39 H 7.083655 9.357098 4.875632 3.497669 8.213513 40 H 5.453526 7.657768 2.495828 5.652341 6.713962 41 H 3.856476 4.717919 4.988227 10.872139 4.372492 42 H 6.461341 5.622912 8.310417 15.045032 6.277032 43 H 6.113334 5.232334 7.451141 14.734226 6.123193 44 H 3.296974 3.924174 3.825356 10.739005 4.120956 45 H 2.625370 4.224163 2.732719 9.029416 3.830986 46 H 5.624530 7.047694 2.957848 9.607864 6.689420 47 H 6.661498 7.842824 3.453825 10.519043 7.715660 48 H 5.895607 6.772261 4.157422 11.301402 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100246 4.665223 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824863 8.918114 8.954650 8.915427 9.236508 20 C 7.604732 5.292657 5.291704 4.925257 5.461590 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596798 7.465778 7.634574 7.344875 7.855235 23 C 9.653685 7.627996 7.656016 7.542655 7.914029 24 C 8.744913 6.740538 6.597703 6.588671 6.859727 25 C 7.683110 5.526189 5.331796 5.225053 5.556329 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661643 29 C 4.505432 5.089122 4.347359 5.119209 5.140531 30 C 3.956284 4.385210 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728253 5.888662 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605943 5.843113 4.944191 5.711595 37 H 8.835376 6.575814 6.874484 6.320230 7.015887 38 H 10.448272 8.352275 8.609773 8.280079 8.829040 39 H 9.027952 7.177385 6.926029 7.062038 7.208182 40 H 7.096725 4.991546 4.581050 4.591884 4.798154 41 H 4.367041 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136786 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269872 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638897 7.431943 28 C 6.124172 8.520644 7.937114 11.989095 8.813136 29 C 6.565299 8.951098 8.559978 13.004778 9.582454 30 C 5.851572 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507730 7.753433 32 H 7.057045 8.507905 7.740648 10.170745 8.059786 33 H 5.518749 7.246702 7.083316 11.545649 8.085259 34 H 2.499448 4.261478 3.254187 7.163655 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833329 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912353 7.000301 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693153 8.630864 13.643548 9.852467 44 H 3.087394 4.704214 4.657573 9.628755 5.810784 45 H 2.635487 3.934287 3.485104 7.940281 4.364392 46 H 2.767035 4.827866 4.182985 8.539177 5.062357 47 H 2.709160 4.544883 4.408954 9.405559 5.572300 48 H 3.437284 5.731460 5.399260 10.211813 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729250 27 C 8.786543 9.710288 9.469291 8.228960 7.124394 28 C 10.167528 11.096464 10.839082 9.581545 8.497249 29 C 10.895242 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975846 10.115791 10.201886 9.148842 7.875294 32 H 9.038098 9.613050 9.299430 8.348145 7.687472 33 H 9.095382 10.151504 10.316429 9.440596 8.298579 34 H 5.222338 6.105610 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376251 9.187212 8.812775 7.516661 6.511047 42 H 11.975129 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284167 10.008605 44 H 6.800202 7.975526 8.298647 7.513065 6.253812 45 H 5.387977 6.442663 6.650924 5.853929 4.671864 46 H 6.405686 7.389109 7.279687 6.133613 4.911916 47 H 6.747354 7.898611 8.070647 7.123010 5.823591 48 H 7.807942 8.906281 8.912275 7.802880 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137271 5.033450 5.599907 6.218225 6.294827 33 H 3.331188 4.159324 4.558570 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385500 9.232230 10.594552 11.206643 10.528680 38 H 10.114413 10.744325 12.131001 12.924276 12.415009 39 H 8.172408 8.265987 9.571937 10.681426 10.616889 40 H 5.888070 6.165051 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367960 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673780 3.133152 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317580 5.221536 0.000000 35 H 2.806974 7.024716 4.436371 3.509413 0.000000 36 H 7.768309 9.359238 8.087269 5.301961 5.188678 37 H 9.148132 9.514220 9.191476 5.773451 6.829423 38 H 11.056752 10.465511 10.980446 7.143300 8.951946 39 H 9.446261 8.324577 9.793609 5.017469 8.071791 40 H 7.105983 7.098510 7.729705 2.723036 5.608295 41 H 3.368773 4.893385 4.849414 3.167185 4.476708 42 H 3.388084 6.892948 5.063733 6.928185 6.006461 43 H 2.136554 7.015328 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338788 7.413632 6.377344 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878336 2.513375 48 H 3.170200 7.589855 5.745139 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933409 10.244649 7.448320 5.499926 42 H 11.038927 12.289242 14.000288 11.671773 9.542824 43 H 9.615556 11.148971 13.137814 11.564774 9.231446 44 H 5.563128 6.821616 8.796152 8.043350 5.808978 45 H 4.830385 5.587911 7.306130 6.369215 4.284225 46 H 5.851982 6.835933 8.407983 6.369380 4.053436 47 H 5.453082 6.920830 8.816593 7.552855 5.192766 48 H 6.739348 8.086655 9.892514 8.071556 5.697263 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074939 4.793385 4.918254 48 H 3.442179 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850140470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2391. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1726 1606. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2391. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2755 402. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000662 -0.000000378 0.000001524 2 9 -0.000001314 0.000000095 0.000001270 3 9 -0.000002701 0.000000758 -0.000000926 4 8 -0.000000457 0.000000176 -0.000000420 5 7 -0.000000436 0.000000151 -0.000000070 6 7 -0.000000287 0.000000110 -0.000000655 7 7 -0.000001068 0.000000350 -0.000000460 8 7 0.000000472 -0.000000117 0.000000200 9 7 0.000003565 -0.000000483 -0.000002041 10 6 -0.000000631 0.000000275 -0.000000915 11 6 -0.000000844 0.000000170 0.000000131 12 6 -0.000000273 -0.000000021 0.000000302 13 6 -0.000000636 0.000000121 0.000000202 14 6 -0.000000556 -0.000000036 0.000000807 15 6 -0.000000824 0.000000103 0.000000642 16 6 0.000000363 -0.000000226 0.000000783 17 6 0.000001406 -0.000000533 0.000001117 18 6 0.000001230 -0.000000330 0.000000412 19 6 0.000003430 -0.000000628 -0.000001410 20 6 0.000001690 -0.000000372 -0.000000001 21 6 0.000002463 -0.000000551 -0.000000063 22 6 0.000002620 -0.000000453 -0.000000446 23 6 0.000002586 -0.000000360 -0.000001175 24 6 0.000002105 -0.000000241 -0.000001494 25 6 0.000001495 -0.000000203 -0.000000783 26 6 -0.000001415 0.000000288 0.000000185 27 6 -0.000001693 0.000000415 -0.000000342 28 6 -0.000002411 0.000000592 -0.000000361 29 6 -0.000002777 0.000000624 0.000000171 30 6 -0.000002368 0.000000389 0.000000794 31 6 -0.000001795 0.000000327 0.000000755 32 1 -0.000000520 0.000000352 -0.000001411 33 1 -0.000001124 0.000000158 0.000000574 34 1 -0.000000022 0.000000060 -0.000000411 35 1 -0.000000661 -0.000000045 0.000001213 36 1 0.000001837 -0.000000619 0.000001300 37 1 0.000002618 -0.000000687 0.000000522 38 1 0.000003435 -0.000000738 -0.000000318 39 1 0.000001936 -0.000000172 -0.000001744 40 1 0.000001063 -0.000000106 -0.000000862 41 1 -0.000001488 0.000000469 -0.000000803 42 1 -0.000003248 0.000000704 0.000000180 43 1 -0.000002606 0.000000399 0.000001196 44 1 -0.000000303 -0.000000065 0.000000852 45 1 0.000000273 -0.000000083 0.000000242 46 1 -0.000000695 0.000000141 0.000000131 47 1 -0.000000723 0.000000006 0.000000994 48 1 -0.000001373 0.000000213 0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003565 RMS 0.000001156 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 0.000000037 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 Trust test= 0.00D+00 RLast= 6.15D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-8.66224122D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000333 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 -0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 -0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 -0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 -0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 -0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 -0.00000 0.00000 -0.00000 -0.00000 1.98707 A40 2.13953 -0.00000 0.00000 -0.00000 -0.00000 2.13953 A41 2.15658 0.00000 0.00000 0.00000 0.00000 2.15658 A42 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A43 2.10245 0.00000 0.00000 -0.00000 -0.00000 2.10245 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20323 -0.00000 0.00000 -0.00000 -0.00000 2.20323 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09698 -0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A51 2.11139 0.00000 0.00000 0.00000 0.00000 2.11139 A52 2.09653 -0.00000 0.00000 0.00000 0.00000 2.09653 A53 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A54 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A55 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A56 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A57 2.09630 0.00000 0.00000 -0.00000 -0.00000 2.09630 A58 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A59 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A60 2.09317 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A61 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A62 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A63 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A64 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A68 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 -0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A78 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 -0.00000 0.00000 -0.00000 -0.00000 2.12053 A80 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A81 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A82 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 A83 2.15122 -0.00000 0.00000 0.00000 0.00000 2.15122 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12077 -0.00000 0.00000 -0.00000 -0.00000 -3.12078 D5 1.21597 0.00000 0.00000 0.00000 0.00000 1.21597 D6 -0.88240 0.00000 0.00000 0.00000 0.00000 -0.88239 D7 -2.97685 0.00000 0.00000 0.00000 0.00000 -2.97685 D8 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D9 3.04117 -0.00000 0.00000 -0.00000 -0.00000 3.04117 D10 -0.01290 0.00000 0.00000 0.00000 0.00000 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D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 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 0.000003 0.000004 YES Predicted change in Energy=-6.544634D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119135 6.732516 2 9 0 -1.803772 10.940496 2.996054 3 9 0 2.389826 9.349991 -0.061227 4 8 0 1.184742 8.320880 4.460772 5 7 0 1.092983 11.284483 4.951489 6 7 0 2.380362 11.051874 5.318091 7 7 0 2.220249 12.969415 4.100025 8 7 0 -0.463667 7.306940 6.529713 9 7 0 3.539811 3.964054 12.103404 10 6 0 3.003850 12.093691 4.783388 11 6 0 1.024065 12.419381 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270197 7.079253 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157585 7.392677 8.099639 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790180 4.486670 11.374267 20 6 0 0.071712 6.376192 8.740875 21 6 0 -0.238647 6.219871 10.101287 22 6 0 0.645793 5.601358 10.966849 23 6 0 1.875802 5.122807 10.486942 24 6 0 2.198799 5.276646 9.130311 25 6 0 1.304632 5.896009 8.273030 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243578 9.251476 1.988597 28 6 0 1.342939 9.736413 0.693250 29 6 0 0.407536 10.602376 0.147272 30 6 0 -0.664469 10.996176 0.941097 31 6 0 -0.760944 10.509902 2.234352 32 1 0 4.070348 12.227336 4.902228 33 1 0 0.090703 12.798654 3.829359 34 1 0 1.032282 7.882794 5.316702 35 1 0 -2.099169 8.953716 4.149173 36 1 0 -2.714833 7.264414 9.016369 37 1 0 -1.179103 6.595641 10.492199 38 1 0 0.396904 5.487935 12.016530 39 1 0 3.148575 4.907462 8.758167 40 1 0 1.552450 6.009484 7.223283 41 1 0 1.997058 8.581103 2.381973 42 1 0 0.521070 10.960455 -0.869283 43 1 0 -1.421841 11.678355 0.572187 44 1 0 -0.907440 10.855145 5.170802 45 1 0 0.181784 9.945578 6.231837 46 1 0 -0.407544 6.442086 3.701684 47 1 0 -2.179269 6.492772 3.644794 48 1 0 -1.228697 7.381413 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806425 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669830 4.235445 4.791636 0.000000 5 N 5.390534 3.511871 5.527331 3.005356 0.000000 6 N 6.195257 4.786568 5.642123 3.102068 1.358620 7 N 7.521483 4.639828 5.517699 4.776116 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655767 13.353240 9.107036 10.522620 10 C 7.371360 5.257152 5.601358 4.200873 2.081944 11 C 6.333113 3.419194 5.444917 4.108494 1.349967 12 C 3.972755 2.954428 5.855868 2.424920 1.445254 13 C 4.000770 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767842 3.929561 5.584691 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972288 4.316165 17 C 1.712778 6.225655 9.545144 5.027332 5.968517 18 C 2.547732 6.283743 8.836650 4.141416 5.495396 19 C 8.185857 11.530425 12.433129 8.066909 9.504883 20 C 3.980545 7.573194 9.575706 4.831142 6.284406 21 C 4.689026 8.672845 10.953685 6.185118 7.344654 22 C 6.064040 9.901532 11.777622 7.072150 8.287487 23 C 6.766773 10.173405 11.375288 6.857110 8.319873 24 C 6.303004 9.258988 10.055496 5.665710 7.401316 25 C 4.991266 7.934450 9.086665 4.519700 6.333488 26 C 5.212538 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027776 4.537797 29 C 7.772226 3.622122 2.354022 4.941210 4.900573 30 C 6.839015 2.350311 3.611551 4.792171 4.388053 31 C 5.521169 1.361283 4.067239 3.678920 3.379328 32 H 8.287194 6.308307 5.978223 4.876679 3.123476 33 H 6.261986 2.781399 5.684708 4.652533 2.134586 34 H 4.176944 4.772646 5.737396 0.973540 3.421776 35 H 2.827727 2.316083 6.167300 3.358816 4.033116 36 H 2.444855 7.112510 10.621202 6.089029 6.869037 37 H 4.402769 8.686781 11.475997 6.703904 7.605727 38 H 6.756448 10.767654 12.835865 8.107759 9.165113 39 H 7.133432 9.701813 9.904215 5.828865 7.706014 40 H 4.942602 7.310853 8.057560 3.620667 5.761751 41 H 6.559473 4.515544 2.591270 2.246993 3.837711 42 H 8.803280 4.510668 2.595920 5.984756 5.857770 43 H 7.264572 2.562312 4.511242 5.760903 5.065349 44 H 3.722412 2.353768 6.364871 3.362122 2.057698 45 H 3.608897 3.924612 6.695733 2.604273 2.064520 46 H 4.261737 4.762673 5.517309 2.577103 5.221341 47 H 3.561546 4.510444 6.540254 3.914635 5.947737 48 H 4.657978 3.647271 4.821306 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277342 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880384 12.119894 7.633397 0.000000 10 C 1.326660 1.359378 6.163304 10.952665 0.000000 11 C 2.215242 1.322381 5.802419 11.828405 2.082995 12 C 2.447473 3.601515 3.330016 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046594 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695356 6.873498 3.149659 10.342605 6.713839 16 C 4.969039 6.487230 1.306935 8.894887 6.191883 17 C 6.459079 8.140169 2.311142 7.761824 7.729002 18 C 5.744223 7.660537 1.378913 6.863048 7.061682 19 C 8.941315 11.189119 6.481600 1.169066 10.067378 20 C 6.237573 8.344117 2.458080 5.399326 7.546452 21 C 7.286043 9.360430 3.740119 4.834659 8.561285 22 C 8.038988 10.194138 4.881402 3.513952 9.270707 23 C 7.881969 10.123270 5.089520 2.593180 9.077237 24 C 6.922372 9.191459 4.239567 3.515750 8.125019 25 C 6.039189 8.263498 2.856004 4.837379 7.312742 26 C 3.643245 4.128039 4.446670 11.409490 4.248030 27 C 3.952118 4.385782 5.226629 11.642115 4.357477 28 C 4.918926 4.777875 6.574989 12.974513 5.004460 29 C 5.552608 4.951066 7.235638 14.029525 5.518917 30 C 5.332183 4.711061 6.699508 13.846436 5.424418 31 C 4.435198 4.291556 5.366327 12.599317 4.814525 32 H 2.100168 2.148739 6.885949 10.973615 1.081388 33 H 3.241929 2.153459 6.144767 12.585957 3.145405 34 H 3.443892 5.363328 2.010191 8.228217 4.680081 35 H 5.082798 5.897934 3.324712 10.952836 6.025154 36 H 7.347321 9.004028 3.354551 7.716394 8.599034 37 H 7.700597 9.645749 4.088898 5.638207 8.961929 38 H 8.930880 11.043921 5.844187 3.493941 10.136593 39 H 7.083648 9.357092 4.875633 3.497670 8.213507 40 H 5.453521 7.657763 2.495829 5.652342 6.713957 41 H 3.856477 4.717923 4.988227 10.872141 4.372494 42 H 6.461341 5.622913 8.310417 15.045034 6.277031 43 H 6.113332 5.232331 7.451140 14.734225 6.123191 44 H 3.296974 3.924173 3.825354 10.739001 4.120956 45 H 2.625371 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047694 2.957849 9.607870 6.689420 47 H 6.661498 7.842824 3.453826 10.519048 7.715660 48 H 5.895607 6.772261 4.157422 11.301406 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100247 4.665225 4.790985 3.907863 4.701207 18 C 6.752526 4.300294 4.268138 3.664742 4.344841 19 C 10.824859 8.918111 8.954650 8.915429 9.236512 20 C 7.604730 5.292656 5.291704 4.925258 5.461591 21 C 8.635642 6.386921 6.566385 6.147953 6.742717 22 C 9.596796 7.465776 7.634574 7.344875 7.855236 23 C 9.653681 7.627993 7.656015 7.542656 7.914032 24 C 8.744909 6.740534 6.597702 6.588672 6.859730 25 C 7.683106 5.526185 5.331795 5.225053 5.556332 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883237 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741536 3.805401 4.755037 4.661642 29 C 4.505434 5.089123 4.347359 5.119208 5.140531 30 C 3.956284 4.385211 3.843009 4.429215 4.714279 31 C 3.284798 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550392 33 H 1.081907 2.836878 3.688180 4.728252 5.888662 34 H 4.666404 2.635005 1.925440 2.499081 3.044800 35 H 4.665938 2.759870 2.164427 1.094640 2.151881 36 H 7.970110 5.605945 5.843114 4.944191 5.711594 37 H 8.835378 6.575815 6.874485 6.320230 7.015886 38 H 10.448271 8.352275 8.609774 8.280079 8.829041 39 H 9.027946 7.177379 6.926028 7.062039 7.208186 40 H 7.096720 4.991541 4.581048 4.591885 4.798158 41 H 4.367044 3.856999 2.731054 3.843269 3.763802 42 H 5.321655 6.136786 5.430822 6.169833 6.107951 43 H 4.457036 5.054903 4.690579 5.111397 5.450629 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735016 6.606697 5.693984 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010712 2.499012 3.714601 1.404093 22 C 5.977690 4.391884 3.769425 2.450901 2.425881 23 C 6.326917 5.207661 4.269872 1.424115 2.806148 24 C 5.537403 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716283 1.403406 26 C 3.852337 6.212166 5.755862 10.343489 6.781645 27 C 4.873576 7.236566 6.587199 10.638898 7.431944 28 C 6.124172 8.520644 7.937114 11.989097 8.813137 29 C 6.565298 8.951099 8.559979 13.004779 9.582454 30 C 5.851571 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507730 7.753432 32 H 7.057047 8.507909 7.740651 10.170743 8.059788 33 H 5.518748 7.246702 7.083314 11.545644 8.085256 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937629 37 H 4.833329 2.705002 2.725785 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672603 3.409497 39 H 6.178502 5.896210 4.631603 2.673854 3.409481 40 H 3.770204 4.055316 2.686399 4.591471 2.151778 41 H 4.905262 7.166947 6.337468 9.912355 7.000302 42 H 7.629593 10.017276 9.638269 14.034361 10.657042 43 H 6.491892 8.693153 8.630864 13.643548 9.852467 44 H 3.087393 4.704215 4.657571 9.628751 5.810781 45 H 2.635487 3.934290 3.485104 7.940276 4.364390 46 H 2.767035 4.827865 4.182986 8.539182 5.062359 47 H 2.709160 4.544881 4.408954 9.405563 5.572302 48 H 3.437284 5.731459 5.399260 10.211817 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426961 1.403012 0.000000 25 C 2.414357 2.788826 2.413604 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729250 27 C 8.786544 9.710290 9.469292 8.228961 7.124394 28 C 10.167529 11.096465 10.839083 9.581546 8.497249 29 C 10.895243 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391080 9.145835 31 C 8.975846 10.115790 10.201885 9.148841 7.875293 32 H 9.038102 9.613053 9.299429 8.348141 7.687469 33 H 9.095380 10.151501 10.316425 9.440591 8.298575 34 H 5.222339 6.105611 5.921185 4.764072 3.572305 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226575 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873356 3.397385 2.142796 1.084555 41 H 8.376252 9.187214 8.812777 7.516662 6.511048 42 H 11.975129 12.993441 12.840455 11.623783 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800201 7.975523 8.298643 7.513060 6.253807 45 H 5.387977 6.442662 6.650919 5.853923 4.671858 46 H 6.405687 7.389112 7.279691 6.133618 4.911920 47 H 6.747354 7.898613 8.070650 7.123014 5.823595 48 H 7.807942 8.906283 8.912278 7.802884 6.527035 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137270 5.033450 5.599907 6.218223 6.294824 33 H 3.331190 4.159327 4.558574 4.299045 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001686 4.064697 36 H 7.256385 8.307046 9.583872 9.977578 9.129077 37 H 8.385501 9.232231 10.594553 11.206644 10.528680 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172408 8.265988 9.571937 10.681426 10.616889 40 H 5.888069 6.165051 7.521651 8.513250 8.321519 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367959 3.681514 4.792438 5.532288 5.331659 47 H 4.013161 4.697799 5.624835 5.984402 5.466739 48 H 2.673779 3.133151 3.901837 4.280964 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780011 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317582 5.221537 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768309 9.359243 8.087269 5.301962 5.188678 37 H 9.148133 9.514226 9.191476 5.773453 6.829423 38 H 11.056752 10.465515 10.980444 7.143301 8.951946 39 H 9.446260 8.324571 9.793602 5.017467 8.071791 40 H 7.105982 7.098506 7.729700 2.723034 5.608295 41 H 3.368773 4.893387 4.849418 3.167186 4.476708 42 H 3.388084 6.892946 5.063737 6.928185 6.006460 43 H 2.136554 7.015324 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465639 45 H 4.145731 4.700555 3.730984 2.411617 3.244076 46 H 4.338788 7.413632 6.377344 2.599427 3.061066 47 H 4.487574 8.574617 6.704549 3.878336 2.513375 48 H 3.170200 7.589855 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673302 2.456501 0.000000 39 H 6.324670 4.958389 4.304135 0.000000 40 H 4.795802 4.300090 4.958077 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448321 5.499926 42 H 11.038927 12.289242 14.000289 11.671774 9.542824 43 H 9.615556 11.148971 13.137813 11.564773 9.231446 44 H 5.563129 6.821616 8.796150 8.043344 5.808973 45 H 4.830388 5.587913 7.306130 6.369208 4.284218 46 H 5.851981 6.835933 8.407985 6.369386 4.053441 47 H 5.453079 6.920828 8.816594 7.552861 5.192771 48 H 6.739347 8.086654 9.892515 8.071561 5.697267 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469728 7.181296 6.132355 1.771868 0.000000 46 H 3.478382 6.493976 6.183936 4.677958 4.361587 47 H 4.837101 6.901370 6.074939 4.793385 4.918254 48 H 3.442178 5.181586 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849409451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000001 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 909 681. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2641 30. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000614 -0.000000397 0.000001522 2 9 -0.000001357 0.000000074 0.000001273 3 9 -0.000002752 0.000000759 -0.000000898 4 8 -0.000000476 0.000000164 -0.000000422 5 7 -0.000000468 0.000000092 -0.000000066 6 7 -0.000000276 0.000000210 -0.000000761 7 7 -0.000001035 0.000000268 -0.000000422 8 7 0.000000651 -0.000000170 0.000000212 9 7 0.000003620 -0.000000514 -0.000002012 10 6 -0.000000531 0.000000261 -0.000000869 11 6 -0.000000920 0.000000216 0.000000048 12 6 -0.000000253 0.000000032 0.000000371 13 6 -0.000000671 0.000000092 0.000000228 14 6 -0.000000460 0.000000023 0.000000742 15 6 -0.000000863 0.000000078 0.000000600 16 6 0.000000241 -0.000000184 0.000000778 17 6 0.000001349 -0.000000447 0.000001081 18 6 0.000001241 -0.000000362 0.000000417 19 6 0.000002813 -0.000000207 -0.000001970 20 6 0.000001776 -0.000000391 -0.000000127 21 6 0.000002452 -0.000000586 0.000000113 22 6 0.000003104 -0.000000672 -0.000000521 23 6 0.000002817 -0.000000521 -0.000001008 24 6 0.000001992 -0.000000294 -0.000001026 25 6 0.000001633 -0.000000262 -0.000000725 26 6 -0.000001374 0.000000314 0.000000203 27 6 -0.000001741 0.000000454 -0.000000370 28 6 -0.000002385 0.000000614 -0.000000366 29 6 -0.000002737 0.000000583 0.000000210 30 6 -0.000002371 0.000000423 0.000000742 31 6 -0.000001745 0.000000272 0.000000778 32 1 -0.000000574 0.000000352 -0.000001393 33 1 -0.000001095 0.000000156 0.000000608 34 1 -0.000000013 0.000000085 -0.000000419 35 1 -0.000000661 -0.000000050 0.000001231 36 1 0.000001812 -0.000000627 0.000001349 37 1 0.000002575 -0.000000660 0.000000522 38 1 0.000003405 -0.000000696 -0.000000425 39 1 0.000001812 -0.000000117 -0.000001762 40 1 0.000001046 -0.000000096 -0.000000881 41 1 -0.000001496 0.000000458 -0.000000789 42 1 -0.000003252 0.000000709 0.000000173 43 1 -0.000002606 0.000000397 0.000001194 44 1 -0.000000322 -0.000000073 0.000000862 45 1 0.000000256 -0.000000103 0.000000210 46 1 -0.000000689 0.000000132 0.000000130 47 1 -0.000000713 0.000000007 0.000000990 48 1 -0.000001370 0.000000203 0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003620 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000483 RMS 0.000000040 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 Trust test= 0.00D+00 RLast= 8.63D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.01399594D-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= 1.66728372D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000358 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 -0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 -0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.662334D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732518 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389830 9.349992 -0.061224 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092980 11.284485 4.951488 6 7 0 2.380359 11.051877 5.318092 7 7 0 2.220247 12.969416 4.100023 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539810 3.964047 12.103399 10 6 0 3.003848 12.093693 4.783389 11 6 0 1.024063 12.419382 4.223703 12 6 0 0.045829 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223251 14 6 0 -1.257234 8.303654 4.407638 15 6 0 -1.270195 7.079252 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157584 7.392681 8.099641 18 6 0 -0.862688 7.023907 7.818929 19 6 0 2.790179 4.486664 11.374264 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219874 10.101288 22 6 0 0.645795 5.601359 10.966849 23 6 0 1.875801 5.122804 10.486941 24 6 0 2.198797 5.276640 9.130309 25 6 0 1.304631 5.896006 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251477 1.988598 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664469 10.996173 0.941095 31 6 0 -0.760945 10.509900 2.234351 32 1 0 4.070345 12.227339 4.902231 33 1 0 0.090702 12.798654 3.829354 34 1 0 1.032282 7.882797 5.316704 35 1 0 -2.099169 8.953714 4.149173 36 1 0 -2.714831 7.264419 9.016371 37 1 0 -1.179099 6.595647 10.492202 38 1 0 0.396908 5.487938 12.016531 39 1 0 3.148571 4.907453 8.758163 40 1 0 1.552447 6.009479 7.223281 41 1 0 1.997060 8.581106 2.381976 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421842 11.678351 0.572184 44 1 0 -0.907442 10.855146 5.170800 45 1 0 0.181780 9.945581 6.231837 46 1 0 -0.407542 6.442086 3.701686 47 1 0 -2.179266 6.492771 3.644796 48 1 0 -1.228695 7.381412 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791635 0.000000 5 N 5.390531 3.511874 5.527329 3.005355 0.000000 6 N 6.195253 4.786570 5.642122 3.102067 1.358620 7 N 7.521481 4.639832 5.517695 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353237 9.107035 10.522624 10 C 7.371357 5.257156 5.601356 4.200872 2.081944 11 C 6.333112 3.419197 5.444913 4.108493 1.349967 12 C 3.972753 2.954429 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972287 4.316165 17 C 1.712778 6.225655 9.545144 5.027331 5.968515 18 C 2.547732 6.283744 8.836649 4.141416 5.495396 19 C 8.185856 11.530427 12.433126 8.066908 9.504888 20 C 3.980545 7.573196 9.575705 4.831142 6.284408 21 C 4.689027 8.672846 10.953683 6.185117 7.344655 22 C 6.064040 9.901533 11.777619 7.072149 8.287489 23 C 6.766773 10.173407 11.375286 6.857110 8.319877 24 C 6.303004 9.258991 10.055494 5.665710 7.401322 25 C 4.991266 7.934452 9.086664 4.519701 6.333493 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537796 29 C 7.772227 3.622122 2.354022 4.941210 4.900572 30 C 6.839015 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361282 4.067239 3.678920 3.379328 32 H 8.287191 6.308311 5.978223 4.876678 3.123476 33 H 6.261986 2.781403 5.684704 4.652532 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316082 6.167301 3.358816 4.033116 36 H 2.444855 7.112510 10.621202 6.089028 6.869035 37 H 4.402770 8.686782 11.475995 6.703902 7.605725 38 H 6.756448 10.767656 12.835863 8.107757 9.165114 39 H 7.133432 9.701816 9.904213 5.828867 7.706022 40 H 4.942601 7.310855 8.057559 3.620669 5.761757 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803281 4.510667 2.595920 5.984756 5.857769 43 H 7.264573 2.562312 4.511242 5.760903 5.065350 44 H 3.722410 2.353769 6.364870 3.362122 2.057698 45 H 3.608893 3.924613 6.695732 2.604274 2.064520 46 H 4.261738 4.762672 5.517310 2.577103 5.221341 47 H 3.561549 4.510442 6.540255 3.914635 5.947737 48 H 4.657979 3.647268 4.821307 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880388 12.119899 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952669 0.000000 11 C 2.215242 1.322381 5.802420 11.828410 2.082996 12 C 2.447473 3.601515 3.330018 10.004802 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342600 6.713839 16 C 4.969038 6.487230 1.306935 8.894886 6.191882 17 C 6.459076 8.140167 2.311142 7.761823 7.728999 18 C 5.744221 7.660537 1.378913 6.863047 7.061681 19 C 8.941319 11.189123 6.481599 1.169066 10.067382 20 C 6.237573 8.344118 2.458080 5.399325 7.546452 21 C 7.286041 9.360430 3.740119 4.834659 8.561283 22 C 8.038988 10.194139 4.881402 3.513952 9.270707 23 C 7.881972 10.123274 5.089519 2.593180 9.077240 24 C 6.922378 9.191465 4.239566 3.515748 8.125025 25 C 6.039193 8.263502 2.856004 4.837378 7.312746 26 C 3.643246 4.128038 4.446671 11.409489 4.248030 27 C 3.952118 4.385779 5.226629 11.642113 4.357476 28 C 4.918926 4.777872 6.574988 12.974511 5.004459 29 C 5.552609 4.951065 7.235638 14.029523 5.518917 30 C 5.332184 4.711062 6.699509 13.846436 5.424420 31 C 4.435199 4.291557 5.366327 12.599318 4.814527 32 H 2.100168 2.148739 6.885949 10.973618 1.081388 33 H 3.241929 2.153459 6.144769 12.585963 3.145405 34 H 3.443890 5.363326 2.010191 8.228216 4.680080 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347317 9.004025 3.354551 7.716394 8.599031 37 H 7.700593 9.645747 4.088898 5.638207 8.961925 38 H 8.930878 11.043921 5.844187 3.493941 10.136592 39 H 7.083657 9.357099 4.875632 3.497669 8.213515 40 H 5.453528 7.657769 2.495828 5.652341 6.713964 41 H 3.856476 4.717919 4.988227 10.872138 4.372491 42 H 6.461341 5.622912 8.310417 15.045032 6.277031 43 H 6.113334 5.232333 7.451141 14.734226 6.123193 44 H 3.296974 3.924174 3.825356 10.739006 4.120956 45 H 2.625370 4.224163 2.732720 9.029416 3.830986 46 H 5.624530 7.047694 2.957848 9.607864 6.689419 47 H 6.661498 7.842824 3.453825 10.519043 7.715660 48 H 5.895607 6.772261 4.157422 11.301402 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100246 4.665224 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664741 4.344841 19 C 10.824864 8.918114 8.954650 8.915427 9.236508 20 C 7.604732 5.292658 5.291704 4.925257 5.461590 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596799 7.465779 7.634574 7.344874 7.855235 23 C 9.653686 7.627997 7.656016 7.542655 7.914029 24 C 8.744915 6.740539 6.597704 6.588671 6.859727 25 C 7.683111 5.526189 5.331796 5.225053 5.556329 26 C 3.246000 2.521869 1.519406 2.531645 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805402 4.755037 4.661643 29 C 4.505432 5.089122 4.347359 5.119209 5.140531 30 C 3.956284 4.385210 3.843009 4.429215 4.714279 31 C 3.284798 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728253 5.888662 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605943 5.843113 4.944191 5.711595 37 H 8.835377 6.575814 6.874484 6.320231 7.015887 38 H 10.448273 8.352276 8.609773 8.280079 8.829040 39 H 9.027954 7.177386 6.926030 7.062038 7.208182 40 H 7.096726 4.991547 4.581050 4.591884 4.798154 41 H 4.367041 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136786 5.430822 6.169834 6.107951 43 H 4.457036 5.054903 4.690579 5.111397 5.450629 44 H 2.659800 1.092136 2.190320 2.686054 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638897 7.431944 28 C 6.124172 8.520644 7.937114 11.989095 8.813136 29 C 6.565299 8.951099 8.559979 13.004778 9.582454 30 C 5.851572 8.152259 7.944985 12.773382 9.095205 31 C 4.507567 6.787436 6.584073 11.507730 7.753433 32 H 7.057045 8.507905 7.740649 10.170746 8.059787 33 H 5.518749 7.246702 7.083316 11.545649 8.085259 34 H 2.499448 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937629 37 H 4.833329 2.705003 2.725786 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912352 7.000301 42 H 7.629593 10.017276 9.638269 14.034359 10.657041 43 H 6.491892 8.693153 8.630864 13.643548 9.852468 44 H 3.087394 4.704215 4.657573 9.628755 5.810784 45 H 2.635487 3.934287 3.485104 7.940281 4.364393 46 H 2.767035 4.827866 4.182985 8.539177 5.062357 47 H 2.709160 4.544883 4.408954 9.405558 5.572300 48 H 3.437284 5.731460 5.399260 10.211813 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469291 8.228961 7.124394 28 C 10.167528 11.096464 10.839082 9.581545 8.497249 29 C 10.895242 11.921837 11.793653 10.595613 9.433060 30 C 10.339415 11.460216 11.492285 10.391081 9.145836 31 C 8.975847 10.115791 10.201886 9.148842 7.875294 32 H 9.038099 9.613051 9.299431 8.348146 7.687473 33 H 9.095382 10.151504 10.316430 9.440597 8.298580 34 H 5.222338 6.105610 5.921185 4.764073 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187212 8.812775 7.516661 6.511047 42 H 11.975129 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800203 7.975527 8.298648 7.513066 6.253812 45 H 5.387978 6.442664 6.650924 5.853930 4.671865 46 H 6.405686 7.389110 7.279687 6.133613 4.911916 47 H 6.747354 7.898611 8.070646 7.123009 5.823591 48 H 7.807942 8.906281 8.912275 7.802880 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446142 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137271 5.033449 5.599906 6.218224 6.294826 33 H 3.331188 4.159324 4.558570 4.299042 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129078 37 H 8.385500 9.232230 10.594552 11.206643 10.528680 38 H 10.114414 10.744325 12.131001 12.924276 12.415009 39 H 8.172409 8.265988 9.571937 10.681426 10.616890 40 H 5.888071 6.165051 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367959 3.681515 4.792439 5.532289 5.331658 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673780 3.133152 3.901839 4.280965 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780013 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317580 5.221536 0.000000 35 H 2.806974 7.024715 4.436371 3.509413 0.000000 36 H 7.768309 9.359239 8.087270 5.301961 5.188678 37 H 9.148133 9.514220 9.191476 5.773451 6.829423 38 H 11.056753 10.465512 10.980447 7.143300 8.951946 39 H 9.446262 8.324579 9.793610 5.017469 8.071791 40 H 7.105984 7.098512 7.729706 2.723037 5.608295 41 H 3.368773 4.893385 4.849414 3.167185 4.476708 42 H 3.388084 6.892947 5.063733 6.928185 6.006461 43 H 2.136554 7.015327 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563785 3.552278 2.465639 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338787 7.413632 6.377343 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170199 7.589855 5.745139 3.689991 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933409 10.244649 7.448320 5.499926 42 H 11.038927 12.289242 14.000288 11.671774 9.542824 43 H 9.615556 11.148971 13.137814 11.564774 9.231447 44 H 5.563129 6.821617 8.796152 8.043350 5.808979 45 H 4.830385 5.587912 7.306131 6.369216 4.284226 46 H 5.851982 6.835933 8.407983 6.369380 4.053436 47 H 5.453081 6.920830 8.816593 7.552855 5.192766 48 H 6.739348 8.086655 9.892514 8.071556 5.697263 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132355 1.771868 0.000000 46 H 3.478383 6.493976 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793385 4.918254 48 H 3.442179 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849931731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 0.000001 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 909 681. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3082 760. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000667 -0.000000368 0.000001497 2 9 -0.000001470 0.000000167 0.000001376 3 9 -0.000002760 0.000000787 -0.000000887 4 8 -0.000000468 0.000000198 -0.000000458 5 7 -0.000000474 0.000000092 -0.000000033 6 7 -0.000000220 0.000000175 -0.000000685 7 7 -0.000000894 0.000000302 -0.000000405 8 7 0.000000633 -0.000000235 0.000000355 9 7 0.000003510 -0.000000442 -0.000002099 10 6 -0.000000695 0.000000308 -0.000000938 11 6 -0.000000882 0.000000165 0.000000138 12 6 -0.000000245 -0.000000034 0.000000277 13 6 -0.000000591 0.000000148 0.000000137 14 6 -0.000000505 -0.000000033 0.000000725 15 6 -0.000000812 0.000000108 0.000000628 16 6 0.000000141 -0.000000133 0.000000752 17 6 0.000001360 -0.000000498 0.000001048 18 6 0.000001311 -0.000000346 0.000000408 19 6 0.000003384 -0.000000605 -0.000001430 20 6 0.000001790 -0.000000377 -0.000000151 21 6 0.000002387 -0.000000529 -0.000000009 22 6 0.000002879 -0.000000576 -0.000000443 23 6 0.000002633 -0.000000370 -0.000001222 24 6 0.000001991 -0.000000225 -0.000001332 25 6 0.000001564 -0.000000247 -0.000000757 26 6 -0.000001331 0.000000204 0.000000204 27 6 -0.000001761 0.000000471 -0.000000358 28 6 -0.000002417 0.000000574 -0.000000325 29 6 -0.000002697 0.000000573 0.000000179 30 6 -0.000002376 0.000000426 0.000000720 31 6 -0.000001616 0.000000214 0.000000711 32 1 -0.000000570 0.000000343 -0.000001418 33 1 -0.000001179 0.000000176 0.000000548 34 1 -0.000000034 0.000000054 -0.000000394 35 1 -0.000000687 -0.000000038 0.000001223 36 1 0.000001810 -0.000000628 0.000001356 37 1 0.000002553 -0.000000658 0.000000530 38 1 0.000003396 -0.000000718 -0.000000325 39 1 0.000001901 -0.000000150 -0.000001757 40 1 0.000001037 -0.000000097 -0.000000848 41 1 -0.000001505 0.000000484 -0.000000811 42 1 -0.000003257 0.000000708 0.000000183 43 1 -0.000002628 0.000000412 0.000001196 44 1 -0.000000339 -0.000000041 0.000000855 45 1 0.000000273 -0.000000093 0.000000270 46 1 -0.000000691 0.000000139 0.000000135 47 1 -0.000000741 -0.000000004 0.000001003 48 1 -0.000001373 0.000000216 0.000000629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003510 RMS 0.000001156 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 0.000000026 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 Trust test= 0.00D+00 RLast= 8.72D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-5.27207644D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000302 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 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2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 -0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 -0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 -0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 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D85 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D86 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D87 -3.12735 0.00000 0.00000 -0.00000 -0.00000 -3.12735 D88 0.00890 0.00000 0.00000 0.00000 0.00000 0.00890 D89 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D90 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D91 0.00416 0.00000 0.00000 -0.00000 -0.00000 0.00416 D92 -3.13587 -0.00000 0.00000 -0.00000 -0.00000 -3.13587 D93 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D98 -3.13541 -0.00000 0.00000 -0.00000 -0.00000 -3.13541 D99 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D100 0.00433 -0.00000 0.00000 0.00000 0.00000 0.00433 D101 -3.12288 0.00000 0.00000 -0.00000 -0.00000 -3.12288 D102 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.977735D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119136 6.732516 2 9 0 -1.803772 10.940495 2.996054 3 9 0 2.389827 9.349992 -0.061227 4 8 0 1.184742 8.320881 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051874 5.318091 7 7 0 2.220249 12.969415 4.100026 8 7 0 -0.463667 7.306940 6.529713 9 7 0 3.539811 3.964054 12.103403 10 6 0 3.003850 12.093691 4.783389 11 6 0 1.024064 12.419381 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270196 7.079252 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157585 7.392678 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790180 4.486669 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238647 6.219871 10.101287 22 6 0 0.645794 5.601358 10.966849 23 6 0 1.875802 5.122807 10.486942 24 6 0 2.198798 5.276645 9.130310 25 6 0 1.304632 5.896009 8.273030 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243578 9.251476 1.988597 28 6 0 1.342939 9.736414 0.693250 29 6 0 0.407536 10.602376 0.147272 30 6 0 -0.664470 10.996175 0.941097 31 6 0 -0.760944 10.509901 2.234352 32 1 0 4.070347 12.227336 4.902230 33 1 0 0.090703 12.798654 3.829358 34 1 0 1.032281 7.882794 5.316702 35 1 0 -2.099169 8.953715 4.149172 36 1 0 -2.714833 7.264416 9.016370 37 1 0 -1.179102 6.595642 10.492200 38 1 0 0.396905 5.487936 12.016530 39 1 0 3.148574 4.907460 8.758166 40 1 0 1.552450 6.009483 7.223282 41 1 0 1.997058 8.581104 2.381973 42 1 0 0.521070 10.960455 -0.869283 43 1 0 -1.421841 11.678355 0.572187 44 1 0 -0.907440 10.855145 5.170802 45 1 0 0.181783 9.945578 6.231837 46 1 0 -0.407544 6.442085 3.701685 47 1 0 -2.179268 6.492772 3.644794 48 1 0 -1.228696 7.381412 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390532 3.511872 5.527331 3.005356 0.000000 6 N 6.195255 4.786568 5.642124 3.102068 1.358620 7 N 7.521482 4.639829 5.517699 4.776116 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655766 13.353240 9.107036 10.522620 10 C 7.371358 5.257153 5.601358 4.200873 2.081944 11 C 6.333112 3.419195 5.444916 4.108494 1.349967 12 C 3.972754 2.954428 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767843 3.929561 5.584691 2.916127 5.039250 16 C 1.743193 4.193254 7.170871 2.972288 4.316165 17 C 1.712778 6.225655 9.545144 5.027332 5.968516 18 C 2.547732 6.283743 8.836650 4.141416 5.495395 19 C 8.185857 11.530425 12.433129 8.066908 9.504883 20 C 3.980545 7.573194 9.575706 4.831142 6.284405 21 C 4.689027 8.672845 10.953685 6.185118 7.344654 22 C 6.064040 9.901532 11.777621 7.072150 8.287487 23 C 6.766773 10.173404 11.375288 6.857110 8.319873 24 C 6.303004 9.258988 10.055496 5.665710 7.401316 25 C 4.991267 7.934450 9.086665 4.519700 6.333489 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027776 4.537797 29 C 7.772226 3.622122 2.354021 4.941210 4.900573 30 C 6.839014 2.350311 3.611551 4.792171 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287192 6.308308 5.978224 4.876679 3.123476 33 H 6.261985 2.781400 5.684707 4.652533 2.134586 34 H 4.176944 4.772645 5.737396 0.973540 3.421776 35 H 2.827727 2.316082 6.167299 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089029 6.869035 37 H 4.402769 8.686781 11.475997 6.703904 7.605726 38 H 6.756448 10.767654 12.835865 8.107759 9.165112 39 H 7.133432 9.701813 9.904215 5.828865 7.706015 40 H 4.942602 7.310853 8.057560 3.620667 5.761751 41 H 6.559473 4.515544 2.591270 2.246993 3.837711 42 H 8.803280 4.510668 2.595920 5.984756 5.857771 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722410 2.353768 6.364871 3.362122 2.057698 45 H 3.608895 3.924612 6.695733 2.604274 2.064520 46 H 4.261737 4.762674 5.517309 2.577103 5.221341 47 H 3.561548 4.510444 6.540254 3.914635 5.947737 48 H 4.657979 3.647271 4.821306 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880383 12.119894 7.633397 0.000000 10 C 1.326660 1.359378 6.163304 10.952665 0.000000 11 C 2.215242 1.322381 5.802419 11.828405 2.082995 12 C 2.447473 3.601515 3.330016 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695356 6.873498 3.149659 10.342603 6.713840 16 C 4.969039 6.487230 1.306935 8.894886 6.191883 17 C 6.459077 8.140168 2.311142 7.761824 7.729000 18 C 5.744222 7.660536 1.378913 6.863048 7.061681 19 C 8.941315 11.189118 6.481600 1.169066 10.067378 20 C 6.237572 8.344116 2.458080 5.399326 7.546451 21 C 7.286042 9.360429 3.740119 4.834659 8.561284 22 C 8.038987 10.194137 4.881402 3.513952 9.270706 23 C 7.881968 10.123270 5.089519 2.593180 9.077237 24 C 6.922373 9.191459 4.239566 3.515749 8.125020 25 C 6.039189 8.263498 2.856004 4.837379 7.312743 26 C 3.643246 4.128039 4.446671 11.409489 4.248030 27 C 3.952119 4.385782 5.226629 11.642115 4.357477 28 C 4.918927 4.777875 6.574989 12.974513 5.004460 29 C 5.552609 4.951067 7.235638 14.029524 5.518918 30 C 5.332183 4.711062 6.699509 13.846436 5.424419 31 C 4.435198 4.291556 5.366327 12.599317 4.814526 32 H 2.100168 2.148739 6.885949 10.973614 1.081388 33 H 3.241929 2.153459 6.144768 12.585958 3.145405 34 H 3.443892 5.363327 2.010191 8.228216 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025154 36 H 7.347319 9.004026 3.354551 7.716394 8.599032 37 H 7.700596 9.645748 4.088898 5.638207 8.961928 38 H 8.930878 11.043920 5.844187 3.493941 10.136592 39 H 7.083649 9.357092 4.875633 3.497670 8.213508 40 H 5.453522 7.657764 2.495828 5.652342 6.713958 41 H 3.856478 4.717923 4.988228 10.872141 4.372494 42 H 6.461341 5.622914 8.310417 15.045033 6.277032 43 H 6.113333 5.232332 7.451140 14.734225 6.123191 44 H 3.296974 3.924174 3.825354 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047694 2.957849 9.607868 6.689420 47 H 6.661498 7.842824 3.453826 10.519047 7.715660 48 H 5.895607 6.772261 4.157422 11.301405 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910350 2.515285 1.500156 2.483934 17 C 7.100246 4.665224 4.790985 3.907863 4.701208 18 C 6.752526 4.300294 4.268137 3.664742 4.344841 19 C 10.824859 8.918110 8.954650 8.915428 9.236511 20 C 7.604730 5.292655 5.291704 4.925258 5.461591 21 C 8.635642 6.386921 6.566385 6.147953 6.742717 22 C 9.596796 7.465776 7.634574 7.344875 7.855236 23 C 9.653681 7.627993 7.656015 7.542656 7.914031 24 C 8.744909 6.740534 6.597702 6.588671 6.859729 25 C 7.683106 5.526185 5.331795 5.225053 5.556331 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883236 3.605629 2.533142 3.606132 3.647278 28 C 4.445685 4.741535 3.805401 4.755037 4.661642 29 C 4.505434 5.089123 4.347359 5.119208 5.140531 30 C 3.956285 4.385211 3.843009 4.429215 4.714280 31 C 3.284798 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888662 34 H 4.666404 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605943 5.843114 4.944191 5.711595 37 H 8.835377 6.575814 6.874485 6.320230 7.015886 38 H 10.448271 8.352274 8.609773 8.280079 8.829041 39 H 9.027946 7.177380 6.926028 7.062039 7.208185 40 H 7.096720 4.991542 4.581048 4.591885 4.798157 41 H 4.367044 3.856998 2.731054 3.843269 3.763802 42 H 5.321655 6.136786 5.430822 6.169834 6.107951 43 H 4.457036 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735016 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424115 2.806148 24 C 5.537403 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716283 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638898 7.431944 28 C 6.124172 8.520644 7.937114 11.989096 8.813137 29 C 6.565298 8.951098 8.559979 13.004779 9.582454 30 C 5.851571 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507729 7.753432 32 H 7.057046 8.507907 7.740650 10.170743 8.059787 33 H 5.518748 7.246701 7.083314 11.545644 8.085256 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833329 2.705002 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409497 39 H 6.178501 5.896210 4.631603 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591471 2.151778 41 H 4.905262 7.166947 6.337468 9.912355 7.000302 42 H 7.629593 10.017275 9.638269 14.034360 10.657042 43 H 6.491892 8.693152 8.630864 13.643547 9.852467 44 H 3.087393 4.704214 4.657571 9.628751 5.810781 45 H 2.635487 3.934288 3.485103 7.940276 4.364390 46 H 2.767035 4.827865 4.182985 8.539180 5.062358 47 H 2.709160 4.544882 4.408954 9.405562 5.572301 48 H 3.437284 5.731459 5.399260 10.211816 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729250 27 C 8.786544 9.710290 9.469292 8.228961 7.124394 28 C 10.167529 11.096465 10.839082 9.581546 8.497249 29 C 10.895243 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391080 9.145835 31 C 8.975846 10.115790 10.201885 9.148841 7.875293 32 H 9.038100 9.613052 9.299429 8.348141 7.687469 33 H 9.095380 10.151501 10.316425 9.440592 8.298575 34 H 5.222339 6.105611 5.921185 4.764072 3.572305 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376252 9.187214 8.812777 7.516662 6.511048 42 H 11.975129 12.993441 12.840455 11.623783 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800201 7.975523 8.298643 7.513061 6.253808 45 H 5.387976 6.442661 6.650919 5.853924 4.671859 46 H 6.405686 7.389111 7.279689 6.133616 4.911918 47 H 6.747354 7.898612 8.070649 7.123013 5.823594 48 H 7.807942 8.906282 8.912277 7.802883 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137270 5.033450 5.599907 6.218224 6.294825 33 H 3.331190 4.159326 4.558573 4.299044 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385501 9.232232 10.594553 11.206644 10.528680 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172408 8.265988 9.571937 10.681426 10.616889 40 H 5.888070 6.165051 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367960 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697799 5.624835 5.984402 5.466739 48 H 2.673780 3.133151 3.901838 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317582 5.221536 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768308 9.359241 8.087268 5.301962 5.188678 37 H 9.148132 9.514224 9.191475 5.773453 6.829423 38 H 11.056752 10.465513 10.980444 7.143301 8.951946 39 H 9.446260 8.324572 9.793603 5.017468 8.071791 40 H 7.105982 7.098507 7.729700 2.723035 5.608295 41 H 3.368773 4.893387 4.849417 3.167186 4.476707 42 H 3.388084 6.892947 5.063736 6.928185 6.006460 43 H 2.136554 7.015325 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730984 2.411617 3.244076 46 H 4.338788 7.413632 6.377344 2.599426 3.061066 47 H 4.487574 8.574617 6.704549 3.878335 2.513375 48 H 3.170201 7.589855 5.745140 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448321 5.499926 42 H 11.038927 12.289242 14.000289 11.671774 9.542824 43 H 9.615555 11.148971 13.137813 11.564773 9.231446 44 H 5.563128 6.821616 8.796150 8.043344 5.808974 45 H 4.830386 5.587912 7.306129 6.369208 4.284219 46 H 5.851981 6.835933 8.407984 6.369384 4.053439 47 H 5.453080 6.920829 8.816594 7.552860 5.192770 48 H 6.739347 8.086655 9.892515 8.071559 5.697266 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469728 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493977 6.183937 4.677958 4.361586 47 H 4.837101 6.901371 6.074939 4.793385 4.918254 48 H 3.442178 5.181586 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849875150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3040 1533. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000634 -0.000000411 0.000001534 2 9 -0.000001372 0.000000077 0.000001272 3 9 -0.000002738 0.000000750 -0.000000906 4 8 -0.000000476 0.000000159 -0.000000422 5 7 -0.000000459 0.000000106 -0.000000080 6 7 -0.000000283 0.000000218 -0.000000766 7 7 -0.000001020 0.000000258 -0.000000416 8 7 0.000000682 -0.000000180 0.000000230 9 7 0.000003589 -0.000000490 -0.000002044 10 6 -0.000000538 0.000000266 -0.000000875 11 6 -0.000000952 0.000000213 0.000000043 12 6 -0.000000267 0.000000041 0.000000399 13 6 -0.000000690 0.000000091 0.000000235 14 6 -0.000000449 0.000000021 0.000000714 15 6 -0.000000866 0.000000074 0.000000604 16 6 0.000000213 -0.000000173 0.000000780 17 6 0.000001347 -0.000000446 0.000001091 18 6 0.000001237 -0.000000368 0.000000428 19 6 0.000003001 -0.000000341 -0.000001786 20 6 0.000001766 -0.000000382 -0.000000162 21 6 0.000002409 -0.000000555 0.000000076 22 6 0.000002992 -0.000000631 -0.000000473 23 6 0.000002769 -0.000000489 -0.000001052 24 6 0.000002018 -0.000000276 -0.000001154 25 6 0.000001580 -0.000000230 -0.000000746 26 6 -0.000001390 0.000000321 0.000000215 27 6 -0.000001753 0.000000465 -0.000000378 28 6 -0.000002388 0.000000622 -0.000000369 29 6 -0.000002719 0.000000567 0.000000212 30 6 -0.000002401 0.000000440 0.000000754 31 6 -0.000001708 0.000000261 0.000000763 32 1 -0.000000565 0.000000353 -0.000001389 33 1 -0.000001076 0.000000148 0.000000620 34 1 -0.000000007 0.000000082 -0.000000412 35 1 -0.000000659 -0.000000048 0.000001236 36 1 0.000001817 -0.000000627 0.000001345 37 1 0.000002596 -0.000000669 0.000000517 38 1 0.000003402 -0.000000700 -0.000000395 39 1 0.000001844 -0.000000133 -0.000001764 40 1 0.000001048 -0.000000098 -0.000000871 41 1 -0.000001490 0.000000451 -0.000000791 42 1 -0.000003255 0.000000712 0.000000170 43 1 -0.000002601 0.000000392 0.000001198 44 1 -0.000000310 -0.000000082 0.000000859 45 1 0.000000253 -0.000000105 0.000000194 46 1 -0.000000689 0.000000130 0.000000128 47 1 -0.000000707 0.000000011 0.000000990 48 1 -0.000001372 0.000000204 0.000000645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003589 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000022 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 Trust test= 0.00D+00 RLast= 7.41D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-4.29374885D-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= 1.66728371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000315 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 -0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 -0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A43 2.10245 0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 0.00000 0.00000 -0.00000 -0.00000 2.09262 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 -0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A59 2.08829 0.00000 0.00000 0.00000 0.00000 2.08829 A60 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A67 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A71 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A77 2.12065 -0.00000 0.00000 -0.00000 -0.00000 2.12065 A78 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 -0.00000 0.00000 -0.00000 -0.00000 2.12053 A80 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A81 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A82 2.05418 -0.00000 0.00000 0.00000 0.00000 2.05418 A83 2.15122 0.00000 0.00000 -0.00000 -0.00000 2.15122 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D3 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D4 -3.12078 0.00000 0.00000 0.00000 0.00000 -3.12077 D5 1.21597 0.00000 0.00000 -0.00000 -0.00000 1.21597 D6 -0.88239 -0.00000 0.00000 -0.00000 -0.00000 -0.88240 D7 -2.97685 -0.00000 0.00000 -0.00000 -0.00000 -2.97685 D8 0.01038 0.00000 0.00000 0.00000 0.00000 0.01038 D9 3.04117 0.00000 0.00000 0.00000 0.00000 3.04117 D10 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D11 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D12 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D13 0.12438 0.00000 0.00000 0.00000 0.00000 0.12438 D14 -1.35391 0.00000 0.00000 -0.00000 -0.00000 -1.35391 D15 2.79310 0.00000 0.00000 -0.00000 -0.00000 2.79310 D16 0.75411 -0.00000 0.00000 -0.00000 -0.00000 0.75410 D17 1.65460 0.00000 0.00000 -0.00000 -0.00000 1.65460 D18 -0.48157 0.00000 0.00000 -0.00000 -0.00000 -0.48158 D19 -2.52057 -0.00000 0.00000 -0.00000 -0.00000 -2.52057 D20 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D21 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D22 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D23 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D24 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D25 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D26 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D27 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D28 0.00824 -0.00000 0.00000 -0.00000 -0.00000 0.00824 D29 -3.14094 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-3.12288 D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 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 0.000003 0.000004 YES Predicted change in Energy=-4.518532D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732518 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389830 9.349993 -0.061224 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092980 11.284485 4.951489 6 7 0 2.380359 11.051877 5.318093 7 7 0 2.220248 12.969415 4.100023 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539810 3.964047 12.103399 10 6 0 3.003848 12.093693 4.783390 11 6 0 1.024063 12.419382 4.223703 12 6 0 0.045829 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223251 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270195 7.079251 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392681 8.099642 18 6 0 -0.862688 7.023908 7.818929 19 6 0 2.790179 4.486664 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219874 10.101288 22 6 0 0.645795 5.601359 10.966849 23 6 0 1.875801 5.122804 10.486940 24 6 0 2.198796 5.276640 9.130309 25 6 0 1.304630 5.896006 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251477 1.988598 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760945 10.509900 2.234351 32 1 0 4.070345 12.227339 4.902232 33 1 0 0.090702 12.798654 3.829354 34 1 0 1.032282 7.882797 5.316704 35 1 0 -2.099169 8.953714 4.149173 36 1 0 -2.714831 7.264420 9.016372 37 1 0 -1.179098 6.595647 10.492202 38 1 0 0.396908 5.487938 12.016531 39 1 0 3.148571 4.907452 8.758163 40 1 0 1.552447 6.009478 7.223281 41 1 0 1.997060 8.581106 2.381976 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421842 11.678351 0.572184 44 1 0 -0.907443 10.855146 5.170799 45 1 0 0.181780 9.945581 6.231837 46 1 0 -0.407542 6.442086 3.701686 47 1 0 -2.179266 6.492771 3.644796 48 1 0 -1.228694 7.381411 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791635 0.000000 5 N 5.390531 3.511874 5.527329 3.005355 0.000000 6 N 6.195252 4.786571 5.642123 3.102067 1.358620 7 N 7.521481 4.639832 5.517695 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353237 9.107035 10.522624 10 C 7.371356 5.257157 5.601356 4.200872 2.081944 11 C 6.333111 3.419198 5.444912 4.108493 1.349967 12 C 3.972753 2.954429 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972288 4.316165 17 C 1.712778 6.225655 9.545144 5.027331 5.968515 18 C 2.547732 6.283744 8.836649 4.141416 5.495396 19 C 8.185856 11.530427 12.433126 8.066908 9.504887 20 C 3.980545 7.573195 9.575705 4.831141 6.284407 21 C 4.689027 8.672846 10.953683 6.185117 7.344654 22 C 6.064040 9.901533 11.777619 7.072149 8.287488 23 C 6.766773 10.173407 11.375286 6.857110 8.319877 24 C 6.303004 9.258991 10.055494 5.665710 7.401322 25 C 4.991266 7.934452 9.086664 4.519701 6.333493 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772227 3.622122 2.354022 4.941210 4.900572 30 C 6.839015 2.350311 3.611551 4.792171 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287190 6.308311 5.978223 4.876678 3.123476 33 H 6.261986 2.781404 5.684703 4.652532 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316082 6.167301 3.358816 4.033116 36 H 2.444855 7.112510 10.621202 6.089028 6.869034 37 H 4.402770 8.686781 11.475995 6.703902 7.605724 38 H 6.756448 10.767656 12.835863 8.107757 9.165113 39 H 7.133431 9.701816 9.904213 5.828867 7.706022 40 H 4.942601 7.310855 8.057559 3.620669 5.761757 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803281 4.510667 2.595920 5.984756 5.857769 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722410 2.353769 6.364870 3.362122 2.057698 45 H 3.608893 3.924613 6.695732 2.604274 2.064520 46 H 4.261738 4.762672 5.517310 2.577103 5.221341 47 H 3.561549 4.510442 6.540255 3.914635 5.947737 48 H 4.657980 3.647269 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880387 12.119898 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952668 0.000000 11 C 2.215242 1.322381 5.802420 11.828410 2.082996 12 C 2.447473 3.601515 3.330018 10.004802 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342600 6.713839 16 C 4.969038 6.487230 1.306935 8.894886 6.191882 17 C 6.459075 8.140167 2.311142 7.761823 7.728998 18 C 5.744221 7.660536 1.378913 6.863047 7.061680 19 C 8.941318 11.189122 6.481599 1.169066 10.067381 20 C 6.237572 8.344117 2.458080 5.399325 7.546451 21 C 7.286040 9.360429 3.740119 4.834659 8.561282 22 C 8.038987 10.194138 4.881402 3.513952 9.270706 23 C 7.881971 10.123274 5.089519 2.593180 9.077239 24 C 6.922377 9.191464 4.239566 3.515748 8.125024 25 C 6.039193 8.263501 2.856004 4.837378 7.312746 26 C 3.643246 4.128039 4.446671 11.409489 4.248030 27 C 3.952118 4.385779 5.226629 11.642113 4.357476 28 C 4.918926 4.777872 6.574988 12.974511 5.004459 29 C 5.552609 4.951065 7.235638 14.029523 5.518918 30 C 5.332184 4.711062 6.699509 13.846436 5.424420 31 C 4.435200 4.291557 5.366327 12.599318 4.814527 32 H 2.100168 2.148739 6.885948 10.973617 1.081388 33 H 3.241929 2.153459 6.144770 12.585963 3.145405 34 H 3.443890 5.363325 2.010191 8.228215 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347316 9.004025 3.354551 7.716394 8.599030 37 H 7.700592 9.645746 4.088898 5.638207 8.961924 38 H 8.930877 11.043920 5.844187 3.493941 10.136591 39 H 7.083656 9.357099 4.875632 3.497669 8.213515 40 H 5.453527 7.657769 2.495828 5.652341 6.713963 41 H 3.856476 4.717919 4.988227 10.872138 4.372491 42 H 6.461341 5.622912 8.310417 15.045032 6.277032 43 H 6.113334 5.232334 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825356 10.739006 4.120956 45 H 2.625370 4.224163 2.732720 9.029416 3.830986 46 H 5.624530 7.047694 2.957848 9.607864 6.689419 47 H 6.661498 7.842824 3.453825 10.519042 7.715660 48 H 5.895607 6.772261 4.157422 11.301401 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100246 4.665223 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824864 8.918114 8.954650 8.915427 9.236508 20 C 7.604732 5.292657 5.291704 4.925257 5.461590 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596798 7.465778 7.634574 7.344875 7.855235 23 C 9.653686 7.627997 7.656016 7.542655 7.914029 24 C 8.744914 6.740539 6.597704 6.588671 6.859726 25 C 7.683111 5.526189 5.331796 5.225052 5.556328 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661643 29 C 4.505431 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385210 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728253 5.888662 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605942 5.843113 4.944191 5.711595 37 H 8.835376 6.575814 6.874484 6.320231 7.015887 38 H 10.448273 8.352276 8.609773 8.280079 8.829040 39 H 9.027953 7.177385 6.926030 7.062038 7.208181 40 H 7.096726 4.991547 4.581050 4.591884 4.798154 41 H 4.367040 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136785 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638897 7.431944 28 C 6.124172 8.520644 7.937114 11.989095 8.813136 29 C 6.565299 8.951099 8.559979 13.004778 9.582454 30 C 5.851572 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584073 11.507730 7.753433 32 H 7.057045 8.507904 7.740648 10.170745 8.059786 33 H 5.518749 7.246702 7.083316 11.545649 8.085259 34 H 2.499448 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833329 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912352 7.000301 42 H 7.629593 10.017276 9.638269 14.034359 10.657041 43 H 6.491892 8.693153 8.630864 13.643548 9.852467 44 H 3.087394 4.704214 4.657573 9.628756 5.810784 45 H 2.635487 3.934287 3.485104 7.940281 4.364392 46 H 2.767035 4.827866 4.182985 8.539176 5.062357 47 H 2.709160 4.544883 4.408954 9.405558 5.572300 48 H 3.437284 5.731460 5.399260 10.211813 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469291 8.228961 7.124394 28 C 10.167528 11.096464 10.839081 9.581545 8.497249 29 C 10.895242 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975847 10.115791 10.201886 9.148842 7.875294 32 H 9.038098 9.613050 9.299430 8.348146 7.687472 33 H 9.095382 10.151504 10.316430 9.440597 8.298580 34 H 5.222338 6.105610 5.921185 4.764073 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187212 8.812775 7.516661 6.511047 42 H 11.975129 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800203 7.975527 8.298648 7.513066 6.253812 45 H 5.387977 6.442664 6.650924 5.853930 4.671864 46 H 6.405686 7.389109 7.279686 6.133612 4.911915 47 H 6.747354 7.898611 8.070646 7.123009 5.823591 48 H 7.807942 8.906281 8.912275 7.802880 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137271 5.033450 5.599907 6.218225 6.294827 33 H 3.331188 4.159323 4.558569 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385500 9.232230 10.594552 11.206643 10.528680 38 H 10.114413 10.744325 12.131001 12.924275 12.415009 39 H 8.172409 8.265987 9.571937 10.681426 10.616890 40 H 5.888071 6.165051 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367960 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317580 5.221536 0.000000 35 H 2.806974 7.024716 4.436371 3.509413 0.000000 36 H 7.768309 9.359238 8.087269 5.301961 5.188678 37 H 9.148132 9.514219 9.191476 5.773451 6.829424 38 H 11.056753 10.465511 10.980447 7.143300 8.951946 39 H 9.446262 8.324579 9.793610 5.017469 8.071791 40 H 7.105984 7.098512 7.729706 2.723037 5.608295 41 H 3.368773 4.893385 4.849414 3.167185 4.476708 42 H 3.388084 6.892948 5.063733 6.928185 6.006461 43 H 2.136554 7.015328 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338788 7.413632 6.377344 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170200 7.589855 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933409 10.244649 7.448320 5.499926 42 H 11.038927 12.289242 14.000288 11.671774 9.542824 43 H 9.615556 11.148971 13.137814 11.564774 9.231447 44 H 5.563128 6.821616 8.796152 8.043350 5.808979 45 H 4.830384 5.587911 7.306131 6.369216 4.284226 46 H 5.851982 6.835933 8.407983 6.369379 4.053435 47 H 5.453082 6.920830 8.816593 7.552854 5.192766 48 H 6.739348 8.086655 9.892514 8.071556 5.697263 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074939 4.793385 4.918254 48 H 3.442179 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850097165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1743. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3270 2982. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1743. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2393 620. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000709 -0.000000389 0.000001522 2 9 -0.000001311 0.000000102 0.000001278 3 9 -0.000002703 0.000000764 -0.000000924 4 8 -0.000000450 0.000000180 -0.000000436 5 7 -0.000000440 0.000000174 -0.000000078 6 7 -0.000000250 0.000000078 -0.000000625 7 7 -0.000001076 0.000000345 -0.000000460 8 7 0.000000468 -0.000000093 0.000000108 9 7 0.000003640 -0.000000536 -0.000001966 10 6 -0.000000671 0.000000287 -0.000000927 11 6 -0.000000823 0.000000188 0.000000134 12 6 -0.000000277 -0.000000040 0.000000295 13 6 -0.000000636 0.000000125 0.000000202 14 6 -0.000000567 -0.000000050 0.000000838 15 6 -0.000000815 0.000000109 0.000000647 16 6 0.000000357 -0.000000222 0.000000786 17 6 0.000001365 -0.000000527 0.000001116 18 6 0.000001161 -0.000000299 0.000000422 19 6 0.000002903 -0.000000262 -0.000001919 20 6 0.000001721 -0.000000381 0.000000007 21 6 0.000002483 -0.000000602 0.000000113 22 6 0.000003009 -0.000000607 -0.000000581 23 6 0.000002777 -0.000000488 -0.000001001 24 6 0.000002015 -0.000000296 -0.000001072 25 6 0.000001664 -0.000000289 -0.000000774 26 6 -0.000001402 0.000000272 0.000000178 27 6 -0.000001693 0.000000413 -0.000000335 28 6 -0.000002410 0.000000581 -0.000000358 29 6 -0.000002764 0.000000626 0.000000155 30 6 -0.000002371 0.000000385 0.000000804 31 6 -0.000001805 0.000000328 0.000000760 32 1 -0.000000515 0.000000350 -0.000001412 33 1 -0.000001132 0.000000156 0.000000568 34 1 -0.000000026 0.000000057 -0.000000409 35 1 -0.000000662 -0.000000044 0.000001210 36 1 0.000001842 -0.000000622 0.000001305 37 1 0.000002578 -0.000000665 0.000000504 38 1 0.000003394 -0.000000700 -0.000000406 39 1 0.000001849 -0.000000121 -0.000001776 40 1 0.000001039 -0.000000088 -0.000000895 41 1 -0.000001491 0.000000474 -0.000000805 42 1 -0.000003248 0.000000703 0.000000183 43 1 -0.000002611 0.000000402 0.000001195 44 1 -0.000000309 -0.000000056 0.000000850 45 1 0.000000276 -0.000000081 0.000000246 46 1 -0.000000698 0.000000142 0.000000129 47 1 -0.000000725 0.000000003 0.000000994 48 1 -0.000001373 0.000000215 0.000000608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003640 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000035 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 Trust test= 0.00D+00 RLast= 7.86D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-7.90383577D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000363 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.694054D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119135 6.732516 2 9 0 -1.803771 10.940496 2.996054 3 9 0 2.389827 9.349990 -0.061227 4 8 0 1.184742 8.320880 4.460772 5 7 0 1.092983 11.284483 4.951489 6 7 0 2.380362 11.051874 5.318091 7 7 0 2.220249 12.969415 4.100025 8 7 0 -0.463667 7.306940 6.529713 9 7 0 3.539811 3.964055 12.103403 10 6 0 3.003850 12.093691 4.783388 11 6 0 1.024064 12.419381 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270196 7.079253 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157585 7.392677 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790180 4.486670 11.374266 20 6 0 0.071712 6.376192 8.740876 21 6 0 -0.238647 6.219871 10.101287 22 6 0 0.645794 5.601358 10.966849 23 6 0 1.875802 5.122807 10.486942 24 6 0 2.198799 5.276646 9.130311 25 6 0 1.304632 5.896009 8.273030 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243578 9.251476 1.988597 28 6 0 1.342939 9.736413 0.693250 29 6 0 0.407536 10.602376 0.147272 30 6 0 -0.664469 10.996175 0.941097 31 6 0 -0.760944 10.509902 2.234352 32 1 0 4.070348 12.227336 4.902228 33 1 0 0.090703 12.798654 3.829359 34 1 0 1.032282 7.882794 5.316702 35 1 0 -2.099169 8.953716 4.149173 36 1 0 -2.714833 7.264414 9.016369 37 1 0 -1.179103 6.595641 10.492199 38 1 0 0.396905 5.487935 12.016530 39 1 0 3.148575 4.907461 8.758166 40 1 0 1.552450 6.009484 7.223283 41 1 0 1.997058 8.581103 2.381973 42 1 0 0.521070 10.960454 -0.869283 43 1 0 -1.421841 11.678355 0.572187 44 1 0 -0.907440 10.855145 5.170802 45 1 0 0.181783 9.945578 6.231837 46 1 0 -0.407544 6.442086 3.701684 47 1 0 -2.179269 6.492772 3.644794 48 1 0 -1.228697 7.381413 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806425 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669830 4.235445 4.791636 0.000000 5 N 5.390533 3.511871 5.527331 3.005356 0.000000 6 N 6.195256 4.786568 5.642123 3.102068 1.358620 7 N 7.521483 4.639828 5.517700 4.776116 2.198799 8 N 2.566949 5.242648 7.467059 2.832992 4.553548 9 N 9.351853 12.655766 13.353239 9.107035 10.522619 10 C 7.371360 5.257152 5.601359 4.200873 2.081944 11 C 6.333113 3.419194 5.444917 4.108494 1.349967 12 C 3.972755 2.954428 5.855868 2.424920 1.445254 13 C 4.000770 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767842 3.929561 5.584691 2.916127 5.039250 16 C 1.743193 4.193255 7.170870 2.972288 4.316165 17 C 1.712778 6.225656 9.545144 5.027332 5.968517 18 C 2.547732 6.283743 8.836650 4.141416 5.495396 19 C 8.185856 11.530424 12.433127 8.066907 9.504882 20 C 3.980545 7.573195 9.575706 4.831142 6.284406 21 C 4.689027 8.672846 10.953685 6.185118 7.344654 22 C 6.064040 9.901532 11.777621 7.072150 8.287487 23 C 6.766773 10.173404 11.375287 6.857110 8.319873 24 C 6.303004 9.258989 10.055496 5.665710 7.401316 25 C 4.991267 7.934450 9.086665 4.519700 6.333489 26 C 5.212538 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027777 4.537797 29 C 7.772226 3.622122 2.354022 4.941210 4.900573 30 C 6.839015 2.350311 3.611551 4.792171 4.388053 31 C 5.521169 1.361283 4.067239 3.678920 3.379328 32 H 8.287194 6.308307 5.978224 4.876679 3.123476 33 H 6.261986 2.781399 5.684709 4.652533 2.134586 34 H 4.176944 4.772646 5.737396 0.973540 3.421776 35 H 2.827727 2.316083 6.167300 3.358816 4.033116 36 H 2.444855 7.112511 10.621202 6.089029 6.869037 37 H 4.402769 8.686781 11.475997 6.703904 7.605727 38 H 6.756448 10.767654 12.835865 8.107758 9.165113 39 H 7.133432 9.701813 9.904214 5.828865 7.706014 40 H 4.942602 7.310853 8.057560 3.620667 5.761751 41 H 6.559473 4.515544 2.591270 2.246993 3.837712 42 H 8.803280 4.510667 2.595920 5.984756 5.857771 43 H 7.264573 2.562312 4.511242 5.760903 5.065349 44 H 3.722412 2.353768 6.364871 3.362122 2.057698 45 H 3.608897 3.924612 6.695733 2.604273 2.064520 46 H 4.261737 4.762673 5.517308 2.577103 5.221341 47 H 3.561547 4.510444 6.540254 3.914635 5.947737 48 H 4.657978 3.647271 4.821306 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277342 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880383 12.119893 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952664 0.000000 11 C 2.215242 1.322381 5.802419 11.828404 2.082995 12 C 2.447473 3.601515 3.330016 10.004797 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149659 10.342603 6.713839 16 C 4.969039 6.487230 1.306935 8.894886 6.191883 17 C 6.459079 8.140169 2.311142 7.761823 7.729002 18 C 5.744223 7.660537 1.378913 6.863047 7.061682 19 C 8.941314 11.189118 6.481599 1.169066 10.067377 20 C 6.237573 8.344117 2.458080 5.399325 7.546452 21 C 7.286043 9.360430 3.740119 4.834658 8.561285 22 C 8.038988 10.194138 4.881402 3.513951 9.270707 23 C 7.881969 10.123270 5.089519 2.593180 9.077237 24 C 6.922373 9.191460 4.239567 3.515748 8.125020 25 C 6.039189 8.263498 2.856005 4.837378 7.312743 26 C 3.643245 4.128039 4.446670 11.409488 4.248030 27 C 3.952118 4.385782 5.226629 11.642113 4.357477 28 C 4.918926 4.777875 6.574988 12.974512 5.004460 29 C 5.552608 4.951067 7.235638 14.029523 5.518917 30 C 5.332183 4.711061 6.699508 13.846435 5.424418 31 C 4.435198 4.291556 5.366327 12.599316 4.814525 32 H 2.100168 2.148739 6.885949 10.973614 1.081388 33 H 3.241929 2.153459 6.144767 12.585957 3.145405 34 H 3.443892 5.363328 2.010191 8.228215 4.680082 35 H 5.082798 5.897934 3.324712 10.952835 6.025154 36 H 7.347321 9.004028 3.354551 7.716393 8.599034 37 H 7.700598 9.645749 4.088898 5.638206 8.961929 38 H 8.930879 11.043920 5.844187 3.493940 10.136593 39 H 7.083648 9.357092 4.875633 3.497669 8.213507 40 H 5.453521 7.657763 2.495829 5.652341 6.713958 41 H 3.856478 4.717923 4.988227 10.872140 4.372494 42 H 6.461341 5.622914 8.310417 15.045032 6.277031 43 H 6.113332 5.232331 7.451140 14.734224 6.123190 44 H 3.296974 3.924173 3.825354 10.739000 4.120956 45 H 2.625371 4.224163 2.732718 9.029410 3.830986 46 H 5.624530 7.047694 2.957849 9.607868 6.689420 47 H 6.661498 7.842824 3.453826 10.519047 7.715660 48 H 5.895607 6.772261 4.157422 11.301405 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500155 2.483934 17 C 7.100247 4.665225 4.790985 3.907863 4.701207 18 C 6.752527 4.300294 4.268138 3.664742 4.344841 19 C 10.824858 8.918110 8.954649 8.915427 9.236511 20 C 7.604730 5.292656 5.291704 4.925258 5.461591 21 C 8.635642 6.386921 6.566386 6.147953 6.742718 22 C 9.596796 7.465776 7.634573 7.344875 7.855236 23 C 9.653681 7.627993 7.656015 7.542655 7.914032 24 C 8.744909 6.740534 6.597702 6.588672 6.859730 25 C 7.683106 5.526185 5.331795 5.225053 5.556331 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883237 3.605630 2.533142 3.606132 3.647277 28 C 4.445686 4.741536 3.805401 4.755037 4.661642 29 C 4.505434 5.089123 4.347359 5.119208 5.140530 30 C 3.956284 4.385211 3.843009 4.429215 4.714279 31 C 3.284798 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550392 33 H 1.081907 2.836878 3.688180 4.728252 5.888662 34 H 4.666405 2.635005 1.925440 2.499081 3.044800 35 H 4.665938 2.759870 2.164427 1.094640 2.151881 36 H 7.970110 5.605945 5.843114 4.944191 5.711594 37 H 8.835378 6.575815 6.874485 6.320230 7.015886 38 H 10.448271 8.352274 8.609773 8.280079 8.829041 39 H 9.027946 7.177379 6.926027 7.062039 7.208186 40 H 7.096720 4.991542 4.581048 4.591885 4.798158 41 H 4.367045 3.856999 2.731054 3.843268 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107951 43 H 4.457036 5.054903 4.690579 5.111397 5.450629 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693982 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714599 1.404093 22 C 5.977690 4.391884 3.769425 2.450899 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806147 24 C 5.537403 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212166 5.755862 10.343487 6.781645 27 C 4.873576 7.236566 6.587199 10.638897 7.431944 28 C 6.124172 8.520644 7.937114 11.989095 8.813137 29 C 6.565298 8.951099 8.559979 13.004777 9.582454 30 C 5.851571 8.152259 7.944985 12.773381 9.095205 31 C 4.507566 6.787436 6.584073 11.507728 7.753432 32 H 7.057047 8.507909 7.740651 10.170743 8.059788 33 H 5.518748 7.246702 7.083314 11.545643 8.085257 34 H 2.499448 4.261479 3.254188 7.163654 3.862319 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601568 2.937629 37 H 4.833329 2.705002 2.725786 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631603 2.673853 3.409481 40 H 3.770204 4.055316 2.686400 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912353 7.000302 42 H 7.629593 10.017276 9.638269 14.034359 10.657042 43 H 6.491892 8.693153 8.630864 13.643546 9.852467 44 H 3.087393 4.704215 4.657571 9.628750 5.810781 45 H 2.635487 3.934290 3.485104 7.940275 4.364390 46 H 2.767035 4.827865 4.182986 8.539180 5.062359 47 H 2.709160 4.544881 4.408954 9.405562 5.572302 48 H 3.437284 5.731459 5.399260 10.211816 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383470 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729250 27 C 8.786544 9.710289 9.469291 8.228961 7.124394 28 C 10.167529 11.096465 10.839082 9.581545 8.497249 29 C 10.895243 11.921837 11.793653 10.595613 9.433060 30 C 10.339415 11.460216 11.492284 10.391080 9.145835 31 C 8.975847 10.115790 10.201885 9.148841 7.875293 32 H 9.038102 9.613053 9.299429 8.348142 7.687470 33 H 9.095380 10.151501 10.316425 9.440592 8.298575 34 H 5.222339 6.105611 5.921185 4.764072 3.572305 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146581 1.084731 2.158726 3.409065 3.873536 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376252 9.187214 8.812777 7.516661 6.511047 42 H 11.975129 12.993441 12.840455 11.623783 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800201 7.975523 8.298643 7.513060 6.253808 45 H 5.387977 6.442662 6.650919 5.853924 4.671859 46 H 6.405687 7.389111 7.279690 6.133617 4.911920 47 H 6.747354 7.898612 8.070649 7.123014 5.823595 48 H 7.807943 8.906283 8.912278 7.802884 6.527035 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137270 5.033450 5.599907 6.218223 6.294824 33 H 3.331190 4.159327 4.558574 4.299045 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001686 4.064697 36 H 7.256385 8.307047 9.583873 9.977578 9.129078 37 H 8.385501 9.232232 10.594553 11.206644 10.528680 38 H 10.114414 10.744326 12.131002 12.924276 12.415009 39 H 8.172407 8.265987 9.571937 10.681425 10.616888 40 H 5.888069 6.165051 7.521651 8.513250 8.321519 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239025 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367959 3.681514 4.792437 5.532288 5.331658 47 H 4.013161 4.697799 5.624835 5.984401 5.466739 48 H 2.673779 3.133151 3.901837 4.280964 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780011 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317582 5.221537 0.000000 35 H 2.806973 7.024715 4.436369 3.509413 0.000000 36 H 7.768309 9.359243 8.087269 5.301962 5.188678 37 H 9.148133 9.514226 9.191476 5.773453 6.829423 38 H 11.056752 10.465515 10.980444 7.143301 8.951945 39 H 9.446260 8.324571 9.793602 5.017467 8.071791 40 H 7.105982 7.098506 7.729700 2.723034 5.608295 41 H 3.368773 4.893387 4.849418 3.167186 4.476708 42 H 3.388084 6.892946 5.063737 6.928185 6.006460 43 H 2.136554 7.015324 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465639 45 H 4.145731 4.700555 3.730984 2.411617 3.244076 46 H 4.338788 7.413632 6.377344 2.599427 3.061066 47 H 4.487574 8.574617 6.704549 3.878336 2.513375 48 H 3.170200 7.589855 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673302 2.456500 0.000000 39 H 6.324670 4.958388 4.304134 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448320 5.499926 42 H 11.038927 12.289242 14.000288 11.671773 9.542824 43 H 9.615556 11.148971 13.137813 11.564772 9.231446 44 H 5.563129 6.821616 8.796150 8.043344 5.808973 45 H 4.830388 5.587913 7.306129 6.369208 4.284219 46 H 5.851981 6.835933 8.407985 6.369385 4.053441 47 H 5.453079 6.920829 8.816594 7.552860 5.192771 48 H 6.739347 8.086655 9.892515 8.071561 5.697267 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699952 0.000000 45 H 4.469728 7.181296 6.132355 1.771868 0.000000 46 H 3.478382 6.493976 6.183936 4.677958 4.361587 47 H 4.837101 6.901370 6.074939 4.793385 4.918254 48 H 3.442178 5.181585 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849959780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000001 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 909 681. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2408 616. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000578 -0.000000389 0.000001527 2 9 -0.000001369 0.000000077 0.000001281 3 9 -0.000002758 0.000000761 -0.000000895 4 8 -0.000000471 0.000000170 -0.000000441 5 7 -0.000000480 0.000000110 -0.000000087 6 7 -0.000000255 0.000000201 -0.000000756 7 7 -0.000001026 0.000000256 -0.000000419 8 7 0.000000657 -0.000000199 0.000000283 9 7 0.000003507 -0.000000432 -0.000002125 10 6 -0.000000547 0.000000273 -0.000000873 11 6 -0.000000920 0.000000214 0.000000050 12 6 -0.000000245 0.000000033 0.000000390 13 6 -0.000000677 0.000000095 0.000000237 14 6 -0.000000447 0.000000024 0.000000729 15 6 -0.000000866 0.000000081 0.000000592 16 6 0.000000253 -0.000000191 0.000000805 17 6 0.000001417 -0.000000470 0.000001076 18 6 0.000001265 -0.000000369 0.000000420 19 6 0.000003533 -0.000000715 -0.000001259 20 6 0.000001746 -0.000000375 -0.000000145 21 6 0.000002363 -0.000000499 -0.000000083 22 6 0.000002678 -0.000000501 -0.000000372 23 6 0.000002596 -0.000000368 -0.000001230 24 6 0.000002086 -0.000000229 -0.000001498 25 6 0.000001448 -0.000000155 -0.000000801 26 6 -0.000001380 0.000000306 0.000000208 27 6 -0.000001747 0.000000460 -0.000000373 28 6 -0.000002383 0.000000616 -0.000000372 29 6 -0.000002724 0.000000579 0.000000210 30 6 -0.000002375 0.000000423 0.000000752 31 6 -0.000001734 0.000000267 0.000000764 32 1 -0.000000569 0.000000352 -0.000001390 33 1 -0.000001096 0.000000155 0.000000611 34 1 -0.000000017 0.000000078 -0.000000407 35 1 -0.000000668 -0.000000043 0.000001226 36 1 0.000001814 -0.000000621 0.000001335 37 1 0.000002611 -0.000000679 0.000000529 38 1 0.000003421 -0.000000730 -0.000000301 39 1 0.000001928 -0.000000174 -0.000001759 40 1 0.000001058 -0.000000109 -0.000000844 41 1 -0.000001494 0.000000453 -0.000000788 42 1 -0.000003253 0.000000708 0.000000172 43 1 -0.000002607 0.000000397 0.000001193 44 1 -0.000000332 -0.000000071 0.000000859 45 1 0.000000254 -0.000000108 0.000000205 46 1 -0.000000685 0.000000127 0.000000131 47 1 -0.000000717 0.000000005 0.000000992 48 1 -0.000001370 0.000000205 0.000000645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003533 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000470 RMS 0.000000042 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 Trust test= 0.00D+00 RLast= 9.53D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.06763447D-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= 1.66728372D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000302 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 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0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 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D120 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.741816D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119137 6.732517 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389830 9.349992 -0.061224 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092981 11.284485 4.951488 6 7 0 2.380359 11.051876 5.318092 7 7 0 2.220248 12.969415 4.100023 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539811 3.964048 12.103400 10 6 0 3.003849 12.093693 4.783389 11 6 0 1.024063 12.419382 4.223703 12 6 0 0.045829 10.324108 5.215891 13 6 0 0.056652 9.131727 4.223251 14 6 0 -1.257235 8.303654 4.407638 15 6 0 -1.270195 7.079252 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157584 7.392680 8.099641 18 6 0 -0.862688 7.023907 7.818929 19 6 0 2.790179 4.486665 11.374264 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238645 6.219873 10.101288 22 6 0 0.645795 5.601358 10.966849 23 6 0 1.875802 5.122804 10.486941 24 6 0 2.198797 5.276642 9.130309 25 6 0 1.304631 5.896007 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251477 1.988599 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664469 10.996173 0.941096 31 6 0 -0.760945 10.509900 2.234351 32 1 0 4.070346 12.227338 4.902231 33 1 0 0.090702 12.798654 3.829354 34 1 0 1.032282 7.882797 5.316704 35 1 0 -2.099170 8.953715 4.149173 36 1 0 -2.714832 7.264418 9.016371 37 1 0 -1.179099 6.595646 10.492201 38 1 0 0.396907 5.487937 12.016531 39 1 0 3.148572 4.907454 8.758163 40 1 0 1.552448 6.009480 7.223281 41 1 0 1.997059 8.581106 2.381976 42 1 0 0.521072 10.960453 -0.869283 43 1 0 -1.421842 11.678351 0.572184 44 1 0 -0.907442 10.855146 5.170800 45 1 0 0.181780 9.945581 6.231837 46 1 0 -0.407543 6.442086 3.701686 47 1 0 -2.179267 6.492771 3.644795 48 1 0 -1.228695 7.381412 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791635 0.000000 5 N 5.390532 3.511874 5.527329 3.005355 0.000000 6 N 6.195254 4.786570 5.642122 3.102068 1.358620 7 N 7.521482 4.639832 5.517695 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353237 9.107035 10.522624 10 C 7.371358 5.257156 5.601356 4.200872 2.081944 11 C 6.333112 3.419197 5.444912 4.108493 1.349967 12 C 3.972754 2.954429 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972287 4.316165 17 C 1.712778 6.225655 9.545144 5.027331 5.968516 18 C 2.547732 6.283744 8.836649 4.141416 5.495396 19 C 8.185857 11.530427 12.433126 8.066908 9.504887 20 C 3.980545 7.573195 9.575704 4.831141 6.284407 21 C 4.689027 8.672846 10.953683 6.185117 7.344655 22 C 6.064040 9.901533 11.777619 7.072149 8.287489 23 C 6.766773 10.173406 11.375285 6.857110 8.319877 24 C 6.303004 9.258990 10.055494 5.665710 7.401321 25 C 4.991266 7.934451 9.086663 4.519700 6.333492 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550395 4.080994 1.347045 4.027776 4.537795 29 C 7.772227 3.622122 2.354022 4.941210 4.900572 30 C 6.839015 2.350311 3.611551 4.792170 4.388053 31 C 5.521169 1.361283 4.067239 3.678920 3.379328 32 H 8.287191 6.308311 5.978222 4.876678 3.123476 33 H 6.261987 2.781403 5.684703 4.652532 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421776 35 H 2.827727 2.316082 6.167301 3.358816 4.033116 36 H 2.444855 7.112510 10.621202 6.089028 6.869035 37 H 4.402769 8.686782 11.475995 6.703902 7.605725 38 H 6.756448 10.767656 12.835863 8.107757 9.165114 39 H 7.133432 9.701815 9.904212 5.828866 7.706020 40 H 4.942601 7.310854 8.057559 3.620668 5.761756 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803281 4.510667 2.595920 5.984756 5.857769 43 H 7.264573 2.562312 4.511242 5.760903 5.065350 44 H 3.722411 2.353769 6.364870 3.362122 2.057698 45 H 3.608894 3.924613 6.695732 2.604274 2.064520 46 H 4.261738 4.762672 5.517310 2.577103 5.221341 47 H 3.561549 4.510442 6.540256 3.914635 5.947737 48 H 4.657979 3.647268 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880387 12.119898 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952668 0.000000 11 C 2.215242 1.322381 5.802420 11.828410 2.082996 12 C 2.447473 3.601515 3.330018 10.004802 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149659 10.342601 6.713839 16 C 4.969038 6.487230 1.306935 8.894886 6.191883 17 C 6.459076 8.140168 2.311142 7.761824 7.729000 18 C 5.744221 7.660537 1.378913 6.863048 7.061681 19 C 8.941318 11.189122 6.481600 1.169066 10.067381 20 C 6.237573 8.344118 2.458080 5.399326 7.546451 21 C 7.286041 9.360430 3.740119 4.834659 8.561283 22 C 8.038987 10.194139 4.881402 3.513952 9.270707 23 C 7.881971 10.123273 5.089519 2.593180 9.077239 24 C 6.922377 9.191464 4.239566 3.515749 8.125023 25 C 6.039192 8.263501 2.856004 4.837379 7.312745 26 C 3.643246 4.128038 4.446670 11.409489 4.248030 27 C 3.952118 4.385779 5.226628 11.642113 4.357475 28 C 4.918926 4.777871 6.574988 12.974511 5.004458 29 C 5.552608 4.951064 7.235638 14.029523 5.518917 30 C 5.332184 4.711061 6.699509 13.846436 5.424419 31 C 4.435199 4.291557 5.366327 12.599318 4.814527 32 H 2.100168 2.148739 6.885949 10.973617 1.081388 33 H 3.241929 2.153459 6.144769 12.585963 3.145405 34 H 3.443890 5.363326 2.010190 8.228216 4.680080 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347318 9.004026 3.354551 7.716394 8.599031 37 H 7.700594 9.645747 4.088898 5.638207 8.961926 38 H 8.930878 11.043921 5.844187 3.493942 10.136592 39 H 7.083655 9.357097 4.875632 3.497669 8.213513 40 H 5.453526 7.657767 2.495828 5.652341 6.713962 41 H 3.856476 4.717919 4.988226 10.872138 4.372491 42 H 6.461341 5.622911 8.310417 15.045032 6.277031 43 H 6.113334 5.232333 7.451141 14.734226 6.123193 44 H 3.296974 3.924174 3.825356 10.739006 4.120956 45 H 2.625370 4.224163 2.732719 9.029416 3.830986 46 H 5.624530 7.047693 2.957849 9.607865 6.689420 47 H 6.661498 7.842823 3.453826 10.519044 7.715660 48 H 5.895607 6.772260 4.157422 11.301403 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100247 4.665224 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664741 4.344841 19 C 10.824864 8.918114 8.954650 8.915428 9.236509 20 C 7.604732 5.292657 5.291704 4.925257 5.461590 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596799 7.465778 7.634573 7.344874 7.855235 23 C 9.653685 7.627996 7.656016 7.542655 7.914030 24 C 8.744913 6.740538 6.597703 6.588671 6.859727 25 C 7.683110 5.526188 5.331795 5.225052 5.556329 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755038 4.661643 29 C 4.505431 5.089122 4.347359 5.119209 5.140531 30 C 3.956284 4.385210 3.843009 4.429215 4.714279 31 C 3.284798 3.094347 2.554124 3.136399 3.689766 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888662 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970110 5.605943 5.843113 4.944191 5.711595 37 H 8.835377 6.575814 6.874484 6.320230 7.015887 38 H 10.448273 8.352276 8.609773 8.280079 8.829040 39 H 9.027952 7.177384 6.926029 7.062038 7.208182 40 H 7.096724 4.991546 4.581049 4.591884 4.798155 41 H 4.367040 3.856998 2.731054 3.843269 3.763803 42 H 5.321652 6.136785 5.430822 6.169834 6.107951 43 H 4.457036 5.054903 4.690579 5.111397 5.450629 44 H 2.659800 1.092136 2.190320 2.686054 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798579 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269872 1.424115 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638897 7.431943 28 C 6.124172 8.520644 7.937114 11.989095 8.813136 29 C 6.565299 8.951099 8.559978 13.004778 9.582454 30 C 5.851572 8.152259 7.944985 12.773382 9.095205 31 C 4.507567 6.787436 6.584073 11.507730 7.753433 32 H 7.057046 8.507906 7.740649 10.170745 8.059787 33 H 5.518749 7.246703 7.083316 11.545649 8.085259 34 H 2.499447 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937629 37 H 4.833329 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912352 7.000301 42 H 7.629593 10.017276 9.638269 14.034359 10.657041 43 H 6.491892 8.693153 8.630864 13.643548 9.852467 44 H 3.087394 4.704215 4.657573 9.628755 5.810784 45 H 2.635487 3.934288 3.485104 7.940281 4.364392 46 H 2.767035 4.827866 4.182986 8.539178 5.062358 47 H 2.709160 4.544883 4.408955 9.405559 5.572301 48 H 3.437284 5.731460 5.399260 10.211814 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953350 6.729250 27 C 8.786543 9.710288 9.469290 8.228960 7.124393 28 C 10.167528 11.096464 10.839081 9.581545 8.497248 29 C 10.895242 11.921837 11.793653 10.595612 9.433059 30 C 10.339414 11.460216 11.492284 10.391080 9.145835 31 C 8.975847 10.115791 10.201886 9.148842 7.875294 32 H 9.038099 9.613051 9.299431 8.348145 7.687472 33 H 9.095382 10.151504 10.316429 9.440596 8.298579 34 H 5.222338 6.105610 5.921185 4.764072 3.572305 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187212 8.812775 7.516660 6.511046 42 H 11.975128 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284166 10.008605 44 H 6.800203 7.975526 8.298647 7.513065 6.253812 45 H 5.387978 6.442664 6.650924 5.853929 4.671863 46 H 6.405686 7.389110 7.279688 6.133614 4.911916 47 H 6.747354 7.898612 8.070647 7.123010 5.823592 48 H 7.807942 8.906282 8.912276 7.802881 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446142 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393701 1.385019 32 H 5.137271 5.033449 5.599906 6.218224 6.294826 33 H 3.331188 4.159323 4.558569 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129078 37 H 8.385500 9.232230 10.594552 11.206643 10.528680 38 H 10.114413 10.744325 12.131001 12.924275 12.415009 39 H 8.172408 8.265987 9.571936 10.681425 10.616889 40 H 5.888070 6.165051 7.521650 8.513249 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662859 6.124074 5.460021 46 H 3.367959 3.681515 4.792439 5.532289 5.331658 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673779 3.133153 3.901839 4.280965 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780013 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317581 5.221536 0.000000 35 H 2.806974 7.024715 4.436370 3.509413 0.000000 36 H 7.768309 9.359239 8.087270 5.301961 5.188678 37 H 9.148133 9.514221 9.191477 5.773451 6.829423 38 H 11.056753 10.465512 10.980447 7.143300 8.951946 39 H 9.446261 8.324577 9.793608 5.017468 8.071791 40 H 7.105983 7.098510 7.729704 2.723036 5.608295 41 H 3.368773 4.893385 4.849414 3.167185 4.476708 42 H 3.388084 6.892947 5.063733 6.928185 6.006461 43 H 2.136554 7.015327 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563785 3.552278 2.465639 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338787 7.413632 6.377343 2.599428 3.061066 47 H 4.487573 8.574617 6.704549 3.878337 2.513375 48 H 3.170199 7.589855 5.745139 3.689991 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933409 10.244649 7.448319 5.499925 42 H 11.038927 12.289242 14.000288 11.671773 9.542823 43 H 9.615557 11.148971 13.137814 11.564773 9.231446 44 H 5.563129 6.821617 8.796152 8.043349 5.808978 45 H 4.830386 5.587912 7.306131 6.369215 4.284225 46 H 5.851982 6.835933 8.407984 6.369381 4.053437 47 H 5.453081 6.920830 8.816594 7.552856 5.192767 48 H 6.739348 8.086655 9.892514 8.071557 5.697264 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132355 1.771868 0.000000 46 H 3.478383 6.493976 6.183935 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793385 4.918254 48 H 3.442180 5.181587 4.690901 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850052372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3107 780. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2637 48. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000667 -0.000000366 0.000001488 2 9 -0.000001453 0.000000155 0.000001356 3 9 -0.000002753 0.000000779 -0.000000892 4 8 -0.000000477 0.000000188 -0.000000425 5 7 -0.000000467 0.000000070 -0.000000018 6 7 -0.000000266 0.000000202 -0.000000708 7 7 -0.000000906 0.000000321 -0.000000411 8 7 0.000000628 -0.000000219 0.000000337 9 7 0.000003569 -0.000000486 -0.000002040 10 6 -0.000000645 0.000000288 -0.000000925 11 6 -0.000000894 0.000000143 0.000000139 12 6 -0.000000252 -0.000000016 0.000000270 13 6 -0.000000593 0.000000141 0.000000133 14 6 -0.000000515 -0.000000021 0.000000727 15 6 -0.000000820 0.000000099 0.000000631 16 6 0.000000139 -0.000000131 0.000000726 17 6 0.000001326 -0.000000483 0.000001057 18 6 0.000001329 -0.000000361 0.000000404 19 6 0.000003023 -0.000000347 -0.000001791 20 6 0.000001793 -0.000000385 -0.000000136 21 6 0.000002457 -0.000000580 0.000000077 22 6 0.000003046 -0.000000643 -0.000000507 23 6 0.000002730 -0.000000440 -0.000001118 24 6 0.000001955 -0.000000253 -0.000001134 25 6 0.000001641 -0.000000296 -0.000000696 26 6 -0.000001340 0.000000229 0.000000200 27 6 -0.000001753 0.000000466 -0.000000360 28 6 -0.000002417 0.000000579 -0.000000324 29 6 -0.000002725 0.000000580 0.000000191 30 6 -0.000002372 0.000000428 0.000000709 31 6 -0.000001623 0.000000220 0.000000722 32 1 -0.000000575 0.000000345 -0.000001419 33 1 -0.000001170 0.000000180 0.000000552 34 1 -0.000000026 0.000000062 -0.000000407 35 1 -0.000000675 -0.000000047 0.000001228 36 1 0.000001805 -0.000000631 0.000001368 37 1 0.000002550 -0.000000656 0.000000533 38 1 0.000003401 -0.000000707 -0.000000387 39 1 0.000001847 -0.000000127 -0.000001749 40 1 0.000001040 -0.000000097 -0.000000858 41 1 -0.000001506 0.000000485 -0.000000812 42 1 -0.000003256 0.000000711 0.000000181 43 1 -0.000002622 0.000000409 0.000001197 44 1 -0.000000320 -0.000000055 0.000000859 45 1 0.000000272 -0.000000088 0.000000269 46 1 -0.000000693 0.000000143 0.000000136 47 1 -0.000000732 0.000000002 0.000001000 48 1 -0.000001375 0.000000213 0.000000630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003569 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000029 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 Trust test= 0.00D+00 RLast= 7.91D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-5.66155743D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 -0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 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-0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 -0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A23 1.86419 0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 -0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 -0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 -0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 -0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 -0.00000 0.00000 -0.00000 -0.00000 1.98707 A40 2.13953 -0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 0.00000 0.00000 0.00000 0.00000 2.15658 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 -0.00000 0.00000 -0.00000 -0.00000 2.10245 A44 2.24841 -0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 -0.00000 0.00000 -0.00000 -0.00000 2.09630 A58 2.09860 -0.00000 0.00000 0.00000 0.00000 2.09860 A59 2.08828 0.00000 0.00000 0.00000 0.00000 2.08829 A60 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 -0.00000 0.00000 0.00000 0.00000 2.11048 A64 2.08014 -0.00000 0.00000 -0.00000 -0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A68 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A77 2.12065 -0.00000 0.00000 0.00000 0.00000 2.12065 A78 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A79 2.12053 0.00000 0.00000 0.00000 0.00000 2.12053 A80 2.08295 0.00000 0.00000 -0.00000 -0.00000 2.08295 A81 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A82 2.05418 -0.00000 0.00000 -0.00000 -0.00000 2.05418 A83 2.15122 0.00000 0.00000 0.00000 0.00000 2.15122 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12077 -0.00000 0.00000 -0.00000 -0.00000 -3.12078 D5 1.21597 -0.00000 0.00000 0.00000 0.00000 1.21597 D6 -0.88240 0.00000 0.00000 0.00000 0.00000 -0.88239 D7 -2.97685 0.00000 0.00000 0.00000 0.00000 -2.97685 D8 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D9 3.04117 -0.00000 0.00000 -0.00000 -0.00000 3.04117 D10 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D11 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D12 -3.03408 0.00000 0.00000 0.00000 0.00000 -3.03408 D13 0.12438 -0.00000 0.00000 -0.00000 -0.00000 0.12438 D14 -1.35391 -0.00000 0.00000 0.00000 0.00000 -1.35391 D15 2.79310 -0.00000 0.00000 0.00000 0.00000 2.79310 D16 0.75410 0.00000 0.00000 0.00000 0.00000 0.75411 D17 1.65460 -0.00000 0.00000 0.00000 0.00000 1.65460 D18 -0.48158 -0.00000 0.00000 0.00000 0.00000 -0.48157 D19 -2.52057 0.00000 0.00000 0.00000 0.00000 -2.52057 D20 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D21 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D22 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D23 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D24 0.00897 0.00000 0.00000 0.00000 0.00000 0.00897 D25 3.13274 0.00000 0.00000 0.00000 0.00000 3.13275 D26 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D27 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D28 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D29 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14094 D30 1.21866 0.00000 0.00000 0.00000 0.00000 1.21866 D31 -2.95184 -0.00000 0.00000 0.00000 0.00000 -2.95184 D32 -0.83302 -0.00000 0.00000 0.00000 0.00000 -0.83302 D33 -2.95926 0.00000 0.00000 0.00000 0.00000 -2.95926 D34 -0.84658 -0.00000 0.00000 0.00000 0.00000 -0.84658 D35 1.27224 -0.00000 0.00000 0.00000 0.00000 1.27224 D36 -0.87873 0.00000 0.00000 0.00000 0.00000 -0.87873 D37 1.23395 -0.00000 0.00000 0.00000 0.00000 1.23395 D38 -2.93041 -0.00000 0.00000 0.00000 0.00000 -2.93041 D39 -0.99108 0.00000 0.00000 0.00000 0.00000 -0.99108 D40 1.14849 0.00000 0.00000 0.00000 0.00000 1.14850 D41 -3.07705 -0.00000 0.00000 0.00000 0.00000 -3.07705 D42 -3.09853 0.00000 0.00000 0.00000 0.00000 -3.09853 D43 -0.95895 0.00000 0.00000 0.00000 0.00000 -0.95895 D44 1.09869 0.00000 0.00000 0.00000 0.00000 1.09869 D45 1.06548 0.00000 0.00000 0.00000 0.00000 1.06549 D46 -3.07812 0.00000 0.00000 0.00000 0.00000 -3.07812 D47 -1.02049 0.00000 0.00000 0.00000 0.00000 -1.02049 D48 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0.00000 0.00000 1.28222 D67 0.22732 -0.00000 0.00000 0.00000 0.00000 0.22732 D68 -2.91900 0.00000 0.00000 0.00000 0.00000 -2.91900 D69 -0.00815 -0.00000 0.00000 -0.00000 -0.00000 -0.00815 D70 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D71 3.11546 0.00000 0.00000 0.00000 0.00000 3.11546 D72 -0.01796 -0.00000 0.00000 -0.00000 -0.00000 -0.01796 D73 3.00469 -0.00000 0.00000 0.00000 0.00000 3.00469 D74 -0.13759 0.00000 0.00000 0.00000 0.00000 -0.13759 D75 -0.14549 0.00000 0.00000 0.00000 0.00000 -0.14549 D76 2.99541 0.00000 0.00000 0.00000 0.00000 2.99541 D77 3.13635 0.00000 0.00000 0.00000 0.00000 3.13635 D78 -0.01680 0.00000 0.00000 0.00000 0.00000 -0.01680 D79 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D80 3.12547 0.00000 0.00000 0.00000 0.00000 3.12547 D81 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D82 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D83 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D84 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D85 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D86 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D87 -3.12735 0.00000 0.00000 0.00000 0.00000 -3.12735 D88 0.00890 0.00000 0.00000 0.00000 0.00000 0.00890 D89 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D90 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D91 0.00416 0.00000 0.00000 -0.00000 -0.00000 0.00416 D92 -3.13587 -0.00000 0.00000 -0.00000 -0.00000 -3.13587 D93 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D98 -3.13541 -0.00000 0.00000 -0.00000 -0.00000 -3.13541 D99 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D100 0.00433 -0.00000 0.00000 -0.00000 -0.00000 0.00433 D101 -3.12288 -0.00000 0.00000 -0.00000 -0.00000 -3.12288 D102 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 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=-4.627512D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119136 6.732516 2 9 0 -1.803772 10.940495 2.996054 3 9 0 2.389827 9.349991 -0.061227 4 8 0 1.184742 8.320881 4.460772 5 7 0 1.092982 11.284483 4.951489 6 7 0 2.380361 11.051874 5.318091 7 7 0 2.220249 12.969415 4.100025 8 7 0 -0.463667 7.306940 6.529713 9 7 0 3.539811 3.964053 12.103403 10 6 0 3.003850 12.093691 4.783389 11 6 0 1.024064 12.419381 4.223706 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270196 7.079252 3.493594 16 6 0 -1.411893 7.883538 5.839436 17 6 0 -2.157585 7.392678 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790180 4.486669 11.374266 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238646 6.219871 10.101287 22 6 0 0.645794 5.601358 10.966849 23 6 0 1.875802 5.122807 10.486942 24 6 0 2.198798 5.276645 9.130310 25 6 0 1.304632 5.896008 8.273030 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243579 9.251476 1.988597 28 6 0 1.342939 9.736414 0.693250 29 6 0 0.407536 10.602376 0.147272 30 6 0 -0.664470 10.996175 0.941097 31 6 0 -0.760944 10.509901 2.234352 32 1 0 4.070347 12.227336 4.902230 33 1 0 0.090703 12.798654 3.829358 34 1 0 1.032282 7.882794 5.316702 35 1 0 -2.099169 8.953715 4.149173 36 1 0 -2.714833 7.264416 9.016370 37 1 0 -1.179102 6.595642 10.492200 38 1 0 0.396905 5.487936 12.016530 39 1 0 3.148574 4.907460 8.758166 40 1 0 1.552449 6.009482 7.223282 41 1 0 1.997058 8.581104 2.381973 42 1 0 0.521070 10.960455 -0.869283 43 1 0 -1.421841 11.678355 0.572187 44 1 0 -0.907440 10.855145 5.170801 45 1 0 0.181783 9.945578 6.231837 46 1 0 -0.407544 6.442086 3.701685 47 1 0 -2.179268 6.492772 3.644794 48 1 0 -1.228696 7.381412 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390532 3.511872 5.527331 3.005356 0.000000 6 N 6.195255 4.786568 5.642124 3.102068 1.358620 7 N 7.521482 4.639829 5.517699 4.776116 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655766 13.353239 9.107035 10.522619 10 C 7.371358 5.257153 5.601358 4.200873 2.081944 11 C 6.333112 3.419195 5.444916 4.108494 1.349967 12 C 3.972754 2.954428 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767843 3.929561 5.584691 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972288 4.316165 17 C 1.712778 6.225655 9.545144 5.027332 5.968516 18 C 2.547732 6.283743 8.836650 4.141416 5.495395 19 C 8.185856 11.530425 12.433128 8.066908 9.504883 20 C 3.980545 7.573194 9.575706 4.831142 6.284406 21 C 4.689027 8.672845 10.953685 6.185118 7.344654 22 C 6.064040 9.901532 11.777621 7.072150 8.287487 23 C 6.766773 10.173405 11.375287 6.857110 8.319873 24 C 6.303004 9.258989 10.055496 5.665710 7.401317 25 C 4.991267 7.934450 9.086665 4.519700 6.333489 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027777 4.537797 29 C 7.772226 3.622122 2.354021 4.941210 4.900573 30 C 6.839014 2.350311 3.611551 4.792171 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287192 6.308308 5.978224 4.876679 3.123476 33 H 6.261985 2.781400 5.684707 4.652533 2.134586 34 H 4.176944 4.772646 5.737396 0.973540 3.421776 35 H 2.827727 2.316082 6.167300 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089029 6.869035 37 H 4.402769 8.686781 11.475997 6.703904 7.605726 38 H 6.756448 10.767654 12.835865 8.107758 9.165112 39 H 7.133432 9.701813 9.904215 5.828865 7.706015 40 H 4.942602 7.310853 8.057560 3.620668 5.761752 41 H 6.559473 4.515544 2.591270 2.246993 3.837711 42 H 8.803280 4.510668 2.595920 5.984756 5.857771 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722410 2.353768 6.364871 3.362122 2.057698 45 H 3.608895 3.924612 6.695733 2.604273 2.064520 46 H 4.261737 4.762673 5.517309 2.577103 5.221341 47 H 3.561548 4.510444 6.540254 3.914635 5.947737 48 H 4.657979 3.647271 4.821306 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880383 12.119894 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952665 0.000000 11 C 2.215242 1.322381 5.802419 11.828405 2.082995 12 C 2.447473 3.601515 3.330016 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149659 10.342603 6.713839 16 C 4.969039 6.487230 1.306935 8.894886 6.191883 17 C 6.459077 8.140168 2.311142 7.761823 7.729001 18 C 5.744222 7.660536 1.378913 6.863047 7.061681 19 C 8.941315 11.189118 6.481599 1.169066 10.067378 20 C 6.237573 8.344117 2.458080 5.399325 7.546451 21 C 7.286042 9.360430 3.740119 4.834658 8.561284 22 C 8.038987 10.194137 4.881402 3.513951 9.270706 23 C 7.881969 10.123270 5.089519 2.593180 9.077237 24 C 6.922373 9.191460 4.239566 3.515749 8.125020 25 C 6.039189 8.263498 2.856004 4.837378 7.312743 26 C 3.643246 4.128039 4.446671 11.409489 4.248030 27 C 3.952119 4.385782 5.226629 11.642114 4.357477 28 C 4.918927 4.777875 6.574989 12.974512 5.004460 29 C 5.552609 4.951067 7.235638 14.029524 5.518918 30 C 5.332183 4.711062 6.699509 13.846436 5.424419 31 C 4.435198 4.291556 5.366327 12.599317 4.814526 32 H 2.100168 2.148739 6.885949 10.973614 1.081388 33 H 3.241929 2.153459 6.144768 12.585958 3.145405 34 H 3.443891 5.363327 2.010191 8.228216 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025154 36 H 7.347319 9.004026 3.354551 7.716394 8.599032 37 H 7.700596 9.645748 4.088898 5.638206 8.961928 38 H 8.930878 11.043920 5.844187 3.493940 10.136592 39 H 7.083649 9.357093 4.875633 3.497669 8.213508 40 H 5.453522 7.657764 2.495829 5.652341 6.713959 41 H 3.856478 4.717923 4.988227 10.872140 4.372494 42 H 6.461341 5.622914 8.310417 15.045033 6.277032 43 H 6.113333 5.232332 7.451140 14.734225 6.123191 44 H 3.296974 3.924174 3.825354 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047694 2.957849 9.607867 6.689420 47 H 6.661498 7.842824 3.453826 10.519046 7.715660 48 H 5.895607 6.772261 4.157422 11.301404 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100246 4.665224 4.790985 3.907863 4.701208 18 C 6.752526 4.300294 4.268138 3.664742 4.344841 19 C 10.824859 8.918110 8.954649 8.915428 9.236510 20 C 7.604730 5.292656 5.291704 4.925258 5.461591 21 C 8.635642 6.386921 6.566386 6.147953 6.742717 22 C 9.596796 7.465777 7.634574 7.344875 7.855236 23 C 9.653682 7.627993 7.656015 7.542655 7.914031 24 C 8.744909 6.740535 6.597702 6.588671 6.859729 25 C 7.683107 5.526185 5.331795 5.225053 5.556331 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883236 3.605629 2.533142 3.606132 3.647278 28 C 4.445685 4.741535 3.805401 4.755037 4.661642 29 C 4.505434 5.089123 4.347359 5.119209 5.140531 30 C 3.956284 4.385211 3.843009 4.429215 4.714280 31 C 3.284798 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888662 34 H 4.666404 2.635005 1.925440 2.499081 3.044800 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605943 5.843114 4.944191 5.711595 37 H 8.835377 6.575814 6.874485 6.320231 7.015886 38 H 10.448271 8.352274 8.609773 8.280079 8.829041 39 H 9.027947 7.177380 6.926028 7.062038 7.208185 40 H 7.096721 4.991542 4.581049 4.591885 4.798157 41 H 4.367044 3.856998 2.731054 3.843269 3.763802 42 H 5.321655 6.136786 5.430822 6.169834 6.107951 43 H 4.457036 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806147 24 C 5.537403 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638897 7.431944 28 C 6.124172 8.520644 7.937114 11.989096 8.813137 29 C 6.565298 8.951098 8.559979 13.004778 9.582454 30 C 5.851571 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507729 7.753432 32 H 7.057046 8.507907 7.740650 10.170743 8.059787 33 H 5.518748 7.246701 7.083314 11.545644 8.085257 34 H 2.499448 4.261479 3.254188 7.163654 3.862319 35 H 2.115330 4.248110 4.326679 9.801132 5.695620 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833330 2.705002 2.725786 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912354 7.000302 42 H 7.629593 10.017275 9.638269 14.034360 10.657042 43 H 6.491892 8.693152 8.630864 13.643547 9.852467 44 H 3.087393 4.704214 4.657571 9.628751 5.810781 45 H 2.635487 3.934288 3.485103 7.940276 4.364390 46 H 2.767035 4.827865 4.182985 8.539179 5.062358 47 H 2.709160 4.544882 4.408954 9.405561 5.572301 48 H 3.437284 5.731459 5.399260 10.211815 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729250 27 C 8.786544 9.710289 9.469291 8.228961 7.124394 28 C 10.167529 11.096465 10.839082 9.581546 8.497249 29 C 10.895243 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391080 9.145835 31 C 8.975846 10.115790 10.201885 9.148841 7.875293 32 H 9.038100 9.613052 9.299429 8.348142 7.687470 33 H 9.095380 10.151501 10.316425 9.440592 8.298576 34 H 5.222339 6.105611 5.921185 4.764072 3.572305 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142796 1.084555 41 H 8.376252 9.187214 8.812777 7.516662 6.511048 42 H 11.975129 12.993441 12.840455 11.623783 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800201 7.975524 8.298643 7.513061 6.253808 45 H 5.387977 6.442662 6.650920 5.853925 4.671860 46 H 6.405686 7.389111 7.279689 6.133616 4.911918 47 H 6.747354 7.898612 8.070649 7.123013 5.823594 48 H 7.807942 8.906282 8.912277 7.802883 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137270 5.033450 5.599907 6.218224 6.294825 33 H 3.331190 4.159326 4.558573 4.299044 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001686 4.064697 36 H 7.256385 8.307046 9.583872 9.977578 9.129077 37 H 8.385501 9.232232 10.594553 11.206644 10.528680 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172408 8.265988 9.571937 10.681426 10.616889 40 H 5.888070 6.165051 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162338 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367959 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697799 5.624835 5.984402 5.466739 48 H 2.673780 3.133151 3.901838 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317582 5.221536 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768309 9.359241 8.087268 5.301962 5.188678 37 H 9.148133 9.514224 9.191476 5.773453 6.829424 38 H 11.056752 10.465513 10.980444 7.143301 8.951946 39 H 9.446260 8.324572 9.793604 5.017468 8.071791 40 H 7.105983 7.098507 7.729701 2.723035 5.608295 41 H 3.368773 4.893387 4.849417 3.167186 4.476708 42 H 3.388084 6.892947 5.063736 6.928185 6.006460 43 H 2.136554 7.015325 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730984 2.411617 3.244076 46 H 4.338788 7.413632 6.377344 2.599427 3.061066 47 H 4.487574 8.574617 6.704550 3.878336 2.513375 48 H 3.170201 7.589855 5.745140 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448321 5.499926 42 H 11.038927 12.289242 14.000289 11.671774 9.542824 43 H 9.615556 11.148971 13.137813 11.564773 9.231446 44 H 5.563128 6.821616 8.796150 8.043345 5.808974 45 H 4.830386 5.587913 7.306129 6.369209 4.284220 46 H 5.851981 6.835933 8.407984 6.369384 4.053439 47 H 5.453080 6.920829 8.816594 7.552859 5.192770 48 H 6.739347 8.086655 9.892515 8.071559 5.697266 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469728 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493977 6.183937 4.677958 4.361586 47 H 4.837101 6.901371 6.074939 4.793385 4.918254 48 H 3.442178 5.181586 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849961776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 2575 2500. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2729. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2058 1014. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000628 -0.000000407 0.000001532 2 9 -0.000001387 0.000000090 0.000001291 3 9 -0.000002739 0.000000756 -0.000000904 4 8 -0.000000470 0.000000166 -0.000000443 5 7 -0.000000453 0.000000117 -0.000000084 6 7 -0.000000267 0.000000200 -0.000000753 7 7 -0.000001002 0.000000260 -0.000000418 8 7 0.000000674 -0.000000200 0.000000272 9 7 0.000003543 -0.000000456 -0.000002089 10 6 -0.000000569 0.000000272 -0.000000879 11 6 -0.000000954 0.000000211 0.000000054 12 6 -0.000000252 0.000000034 0.000000393 13 6 -0.000000679 0.000000099 0.000000234 14 6 -0.000000444 0.000000014 0.000000706 15 6 -0.000000857 0.000000079 0.000000605 16 6 0.000000212 -0.000000171 0.000000794 17 6 0.000001374 -0.000000460 0.000001085 18 6 0.000001260 -0.000000365 0.000000420 19 6 0.000003319 -0.000000565 -0.000001475 20 6 0.000001755 -0.000000374 -0.000000162 21 6 0.000002377 -0.000000519 -0.000000019 22 6 0.000002812 -0.000000556 -0.000000415 23 6 0.000002669 -0.000000419 -0.000001148 24 6 0.000002058 -0.000000249 -0.000001358 25 6 0.000001497 -0.000000185 -0.000000778 26 6 -0.000001382 0.000000302 0.000000219 27 6 -0.000001756 0.000000465 -0.000000370 28 6 -0.000002393 0.000000618 -0.000000371 29 6 -0.000002711 0.000000568 0.000000207 30 6 -0.000002398 0.000000434 0.000000759 31 6 -0.000001700 0.000000257 0.000000746 32 1 -0.000000562 0.000000352 -0.000001391 33 1 -0.000001087 0.000000149 0.000000612 34 1 -0.000000015 0.000000079 -0.000000408 35 1 -0.000000670 -0.000000041 0.000001234 36 1 0.000001817 -0.000000625 0.000001341 37 1 0.000002599 -0.000000673 0.000000520 38 1 0.000003412 -0.000000717 -0.000000343 39 1 0.000001893 -0.000000157 -0.000001758 40 1 0.000001051 -0.000000102 -0.000000860 41 1 -0.000001489 0.000000452 -0.000000789 42 1 -0.000003255 0.000000710 0.000000172 43 1 -0.000002605 0.000000394 0.000001199 44 1 -0.000000326 -0.000000070 0.000000858 45 1 0.000000253 -0.000000108 0.000000200 46 1 -0.000000688 0.000000129 0.000000128 47 1 -0.000000716 0.000000006 0.000000993 48 1 -0.000001371 0.000000207 0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003543 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000020 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 Trust test= 0.00D+00 RLast= 6.31D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-3.28316886D-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= 1.66728371D-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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 -0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 -0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 -0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A43 2.10245 0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 -0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A51 2.11139 0.00000 0.00000 0.00000 0.00000 2.11139 A52 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A54 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A55 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A56 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A57 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A59 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08829 A60 2.09317 -0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A62 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A63 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A64 2.08014 -0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A67 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A71 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A77 2.12065 -0.00000 0.00000 -0.00000 -0.00000 2.12065 A78 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 0.00000 0.00000 -0.00000 -0.00000 2.12053 A80 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A81 2.07748 0.00000 0.00000 -0.00000 -0.00000 2.07748 A82 2.05418 -0.00000 0.00000 0.00000 0.00000 2.05418 A83 2.15122 -0.00000 0.00000 -0.00000 -0.00000 2.15122 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D3 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D4 -3.12078 0.00000 0.00000 0.00000 0.00000 -3.12077 D5 1.21597 0.00000 0.00000 -0.00000 -0.00000 1.21597 D6 -0.88239 -0.00000 0.00000 -0.00000 -0.00000 -0.88240 D7 -2.97685 -0.00000 0.00000 -0.00000 -0.00000 -2.97685 D8 0.01038 0.00000 0.00000 0.00000 0.00000 0.01038 D9 3.04117 0.00000 0.00000 0.00000 0.00000 3.04117 D10 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D11 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D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 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=-3.154738D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732517 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389830 9.349993 -0.061224 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092981 11.284485 4.951489 6 7 0 2.380359 11.051876 5.318093 7 7 0 2.220248 12.969415 4.100024 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539810 3.964048 12.103400 10 6 0 3.003849 12.093693 4.783390 11 6 0 1.024064 12.419381 4.223704 12 6 0 0.045829 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223251 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270195 7.079252 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157584 7.392681 8.099641 18 6 0 -0.862688 7.023907 7.818929 19 6 0 2.790179 4.486665 11.374264 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238645 6.219873 10.101288 22 6 0 0.645795 5.601359 10.966849 23 6 0 1.875802 5.122804 10.486941 24 6 0 2.198797 5.276641 9.130309 25 6 0 1.304631 5.896007 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251477 1.988598 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760945 10.509900 2.234351 32 1 0 4.070346 12.227338 4.902232 33 1 0 0.090703 12.798654 3.829354 34 1 0 1.032282 7.882797 5.316704 35 1 0 -2.099170 8.953714 4.149173 36 1 0 -2.714831 7.264419 9.016371 37 1 0 -1.179099 6.595646 10.492201 38 1 0 0.396907 5.487937 12.016531 39 1 0 3.148572 4.907454 8.758163 40 1 0 1.552448 6.009480 7.223281 41 1 0 1.997059 8.581106 2.381976 42 1 0 0.521072 10.960454 -0.869283 43 1 0 -1.421842 11.678351 0.572184 44 1 0 -0.907442 10.855146 5.170800 45 1 0 0.181780 9.945581 6.231837 46 1 0 -0.407542 6.442086 3.701686 47 1 0 -2.179267 6.492771 3.644795 48 1 0 -1.228695 7.381412 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791635 0.000000 5 N 5.390531 3.511874 5.527329 3.005355 0.000000 6 N 6.195253 4.786571 5.642122 3.102067 1.358620 7 N 7.521481 4.639832 5.517695 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655768 13.353237 9.107035 10.522623 10 C 7.371357 5.257156 5.601356 4.200872 2.081944 11 C 6.333112 3.419198 5.444912 4.108493 1.349967 12 C 3.972753 2.954429 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972288 4.316165 17 C 1.712778 6.225655 9.545144 5.027331 5.968515 18 C 2.547732 6.283744 8.836649 4.141416 5.495396 19 C 8.185857 11.530427 12.433126 8.066908 9.504887 20 C 3.980545 7.573195 9.575705 4.831141 6.284407 21 C 4.689027 8.672846 10.953683 6.185117 7.344654 22 C 6.064040 9.901533 11.777619 7.072149 8.287488 23 C 6.766773 10.173406 11.375286 6.857110 8.319876 24 C 6.303004 9.258990 10.055494 5.665710 7.401321 25 C 4.991266 7.934451 9.086664 4.519700 6.333492 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537796 29 C 7.772227 3.622122 2.354022 4.941210 4.900572 30 C 6.839015 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287190 6.308311 5.978223 4.876678 3.123476 33 H 6.261986 2.781403 5.684703 4.652532 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316082 6.167301 3.358816 4.033116 36 H 2.444855 7.112510 10.621202 6.089028 6.869034 37 H 4.402769 8.686781 11.475995 6.703902 7.605725 38 H 6.756448 10.767656 12.835863 8.107757 9.165113 39 H 7.133432 9.701815 9.904213 5.828866 7.706020 40 H 4.942601 7.310854 8.057559 3.620668 5.761756 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803281 4.510668 2.595920 5.984756 5.857770 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722410 2.353769 6.364870 3.362122 2.057698 45 H 3.608893 3.924613 6.695732 2.604274 2.064520 46 H 4.261738 4.762672 5.517310 2.577103 5.221341 47 H 3.561549 4.510442 6.540256 3.914635 5.947737 48 H 4.657979 3.647269 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880386 12.119898 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952668 0.000000 11 C 2.215242 1.322381 5.802420 11.828409 2.082996 12 C 2.447473 3.601515 3.330018 10.004801 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342600 6.713839 16 C 4.969038 6.487230 1.306935 8.894886 6.191882 17 C 6.459075 8.140167 2.311142 7.761824 7.728999 18 C 5.744221 7.660536 1.378913 6.863048 7.061680 19 C 8.941318 11.189122 6.481599 1.169066 10.067380 20 C 6.237572 8.344117 2.458080 5.399326 7.546451 21 C 7.286041 9.360429 3.740119 4.834659 8.561282 22 C 8.038987 10.194138 4.881402 3.513952 9.270706 23 C 7.881971 10.123273 5.089519 2.593180 9.077239 24 C 6.922376 9.191463 4.239566 3.515749 8.125023 25 C 6.039191 8.263500 2.856004 4.837379 7.312745 26 C 3.643246 4.128039 4.446671 11.409489 4.248030 27 C 3.952118 4.385779 5.226629 11.642113 4.357476 28 C 4.918926 4.777872 6.574988 12.974511 5.004459 29 C 5.552609 4.951065 7.235638 14.029523 5.518918 30 C 5.332184 4.711062 6.699509 13.846436 5.424420 31 C 4.435200 4.291557 5.366327 12.599318 4.814527 32 H 2.100168 2.148739 6.885948 10.973616 1.081388 33 H 3.241929 2.153459 6.144769 12.585962 3.145405 34 H 3.443890 5.363326 2.010191 8.228216 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347317 9.004025 3.354551 7.716394 8.599030 37 H 7.700593 9.645747 4.088898 5.638207 8.961925 38 H 8.930877 11.043920 5.844187 3.493941 10.136591 39 H 7.083654 9.357097 4.875632 3.497669 8.213513 40 H 5.453526 7.657767 2.495828 5.652341 6.713962 41 H 3.856476 4.717919 4.988227 10.872138 4.372491 42 H 6.461341 5.622912 8.310417 15.045032 6.277032 43 H 6.113334 5.232334 7.451141 14.734226 6.123193 44 H 3.296974 3.924174 3.825356 10.739005 4.120956 45 H 2.625370 4.224163 2.732719 9.029416 3.830986 46 H 5.624530 7.047694 2.957848 9.607865 6.689420 47 H 6.661498 7.842824 3.453825 10.519043 7.715660 48 H 5.895607 6.772261 4.157422 11.301402 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100246 4.665223 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824863 8.918114 8.954650 8.915427 9.236508 20 C 7.604732 5.292657 5.291704 4.925257 5.461590 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596798 7.465778 7.634574 7.344875 7.855235 23 C 9.653685 7.627996 7.656016 7.542655 7.914030 24 C 8.744913 6.740538 6.597703 6.588671 6.859727 25 C 7.683110 5.526188 5.331796 5.225052 5.556329 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661643 29 C 4.505432 5.089122 4.347359 5.119209 5.140531 30 C 3.956284 4.385210 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728253 5.888662 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605943 5.843113 4.944191 5.711595 37 H 8.835377 6.575814 6.874484 6.320231 7.015887 38 H 10.448273 8.352276 8.609773 8.280079 8.829040 39 H 9.027952 7.177384 6.926029 7.062038 7.208182 40 H 7.096724 4.991546 4.581050 4.591884 4.798154 41 H 4.367041 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136785 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269872 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638897 7.431943 28 C 6.124172 8.520644 7.937114 11.989095 8.813136 29 C 6.565299 8.951099 8.559978 13.004778 9.582454 30 C 5.851572 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507730 7.753433 32 H 7.057045 8.507905 7.740648 10.170744 8.059786 33 H 5.518749 7.246702 7.083316 11.545648 8.085259 34 H 2.499448 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833329 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912352 7.000301 42 H 7.629593 10.017276 9.638269 14.034359 10.657041 43 H 6.491892 8.693153 8.630864 13.643548 9.852467 44 H 3.087394 4.704214 4.657573 9.628755 5.810784 45 H 2.635487 3.934287 3.485104 7.940281 4.364392 46 H 2.767035 4.827866 4.182985 8.539177 5.062357 47 H 2.709160 4.544883 4.408954 9.405559 5.572300 48 H 3.437284 5.731460 5.399260 10.211814 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953350 6.729250 27 C 8.786543 9.710288 9.469291 8.228960 7.124393 28 C 10.167528 11.096464 10.839081 9.581545 8.497248 29 C 10.895242 11.921837 11.793653 10.595612 9.433060 30 C 10.339414 11.460216 11.492284 10.391080 9.145836 31 C 8.975847 10.115791 10.201886 9.148842 7.875294 32 H 9.038098 9.613050 9.299430 8.348144 7.687471 33 H 9.095382 10.151504 10.316429 9.440596 8.298579 34 H 5.222338 6.105610 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376251 9.187212 8.812775 7.516660 6.511047 42 H 11.975129 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284167 10.008605 44 H 6.800203 7.975526 8.298647 7.513065 6.253812 45 H 5.387977 6.442664 6.650924 5.853929 4.671863 46 H 6.405686 7.389110 7.279687 6.133613 4.911916 47 H 6.747354 7.898611 8.070647 7.123010 5.823591 48 H 7.807942 8.906281 8.912275 7.802881 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137271 5.033450 5.599907 6.218224 6.294827 33 H 3.331188 4.159323 4.558570 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385500 9.232230 10.594552 11.206643 10.528680 38 H 10.114413 10.744325 12.131001 12.924276 12.415009 39 H 8.172408 8.265987 9.571936 10.681425 10.616889 40 H 5.888070 6.165051 7.521650 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367959 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317580 5.221536 0.000000 35 H 2.806974 7.024716 4.436371 3.509413 0.000000 36 H 7.768309 9.359238 8.087270 5.301961 5.188678 37 H 9.148133 9.514220 9.191476 5.773451 6.829423 38 H 11.056752 10.465511 10.980446 7.143300 8.951946 39 H 9.446261 8.324577 9.793608 5.017468 8.071791 40 H 7.105983 7.098510 7.729704 2.723036 5.608295 41 H 3.368773 4.893385 4.849414 3.167185 4.476708 42 H 3.388084 6.892948 5.063733 6.928185 6.006461 43 H 2.136554 7.015328 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338787 7.413632 6.377343 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170200 7.589855 5.745139 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933409 10.244649 7.448320 5.499926 42 H 11.038927 12.289242 14.000288 11.671773 9.542824 43 H 9.615556 11.148971 13.137814 11.564774 9.231446 44 H 5.563129 6.821617 8.796152 8.043349 5.808978 45 H 4.830385 5.587912 7.306131 6.369215 4.284225 46 H 5.851982 6.835933 8.407983 6.369380 4.053436 47 H 5.453082 6.920830 8.816593 7.552855 5.192767 48 H 6.739348 8.086655 9.892514 8.071556 5.697263 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793385 4.918254 48 H 3.442179 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850132179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2560 470. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1275 225. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000666 -0.000000382 0.000001532 2 9 -0.000001325 0.000000100 0.000001276 3 9 -0.000002710 0.000000761 -0.000000920 4 8 -0.000000461 0.000000178 -0.000000418 5 7 -0.000000440 0.000000145 -0.000000064 6 7 -0.000000273 0.000000114 -0.000000655 7 7 -0.000001059 0.000000345 -0.000000455 8 7 0.000000461 -0.000000108 0.000000184 9 7 0.000003558 -0.000000477 -0.000002049 10 6 -0.000000638 0.000000275 -0.000000917 11 6 -0.000000843 0.000000181 0.000000125 12 6 -0.000000278 -0.000000031 0.000000303 13 6 -0.000000638 0.000000121 0.000000194 14 6 -0.000000556 -0.000000037 0.000000812 15 6 -0.000000823 0.000000105 0.000000643 16 6 0.000000381 -0.000000233 0.000000783 17 6 0.000001415 -0.000000540 0.000001123 18 6 0.000001199 -0.000000320 0.000000417 19 6 0.000003451 -0.000000643 -0.000001388 20 6 0.000001697 -0.000000369 -0.000000026 21 6 0.000002450 -0.000000546 -0.000000058 22 6 0.000002624 -0.000000459 -0.000000429 23 6 0.000002585 -0.000000357 -0.000001189 24 6 0.000002102 -0.000000237 -0.000001505 25 6 0.000001502 -0.000000207 -0.000000781 26 6 -0.000001403 0.000000282 0.000000186 27 6 -0.000001700 0.000000421 -0.000000345 28 6 -0.000002406 0.000000588 -0.000000358 29 6 -0.000002762 0.000000616 0.000000167 30 6 -0.000002374 0.000000396 0.000000786 31 6 -0.000001781 0.000000315 0.000000763 32 1 -0.000000524 0.000000351 -0.000001411 33 1 -0.000001128 0.000000159 0.000000572 34 1 -0.000000020 0.000000060 -0.000000412 35 1 -0.000000662 -0.000000046 0.000001213 36 1 0.000001843 -0.000000618 0.000001292 37 1 0.000002613 -0.000000685 0.000000525 38 1 0.000003434 -0.000000738 -0.000000314 39 1 0.000001936 -0.000000172 -0.000001742 40 1 0.000001061 -0.000000106 -0.000000858 41 1 -0.000001491 0.000000472 -0.000000805 42 1 -0.000003249 0.000000706 0.000000180 43 1 -0.000002610 0.000000403 0.000001194 44 1 -0.000000304 -0.000000063 0.000000852 45 1 0.000000273 -0.000000080 0.000000241 46 1 -0.000000697 0.000000142 0.000000130 47 1 -0.000000723 0.000000006 0.000000993 48 1 -0.000001373 0.000000212 0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003558 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000038 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 Trust test= 0.00D+00 RLast= 6.29D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-9.17345368D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000359 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 3.29416 0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 -0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 -0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 0.00000 0.00000 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D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.980699D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119134 6.732516 2 9 0 -1.803772 10.940496 2.996054 3 9 0 2.389827 9.349991 -0.061227 4 8 0 1.184742 8.320880 4.460772 5 7 0 1.092983 11.284483 4.951489 6 7 0 2.380362 11.051873 5.318091 7 7 0 2.220249 12.969414 4.100025 8 7 0 -0.463667 7.306940 6.529713 9 7 0 3.539812 3.964055 12.103404 10 6 0 3.003851 12.093690 4.783388 11 6 0 1.024065 12.419381 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270197 7.079253 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157586 7.392676 8.099639 18 6 0 -0.862689 7.023905 7.818928 19 6 0 2.790181 4.486671 11.374267 20 6 0 0.071712 6.376192 8.740875 21 6 0 -0.238647 6.219870 10.101287 22 6 0 0.645793 5.601358 10.966849 23 6 0 1.875802 5.122808 10.486942 24 6 0 2.198799 5.276647 9.130311 25 6 0 1.304632 5.896010 8.273030 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243578 9.251476 1.988597 28 6 0 1.342939 9.736413 0.693250 29 6 0 0.407536 10.602376 0.147272 30 6 0 -0.664469 10.996176 0.941097 31 6 0 -0.760944 10.509902 2.234352 32 1 0 4.070348 12.227335 4.902228 33 1 0 0.090704 12.798654 3.829359 34 1 0 1.032281 7.882794 5.316702 35 1 0 -2.099169 8.953716 4.149173 36 1 0 -2.714834 7.264413 9.016369 37 1 0 -1.179103 6.595640 10.492199 38 1 0 0.396904 5.487935 12.016530 39 1 0 3.148576 4.907463 8.758167 40 1 0 1.552451 6.009485 7.223283 41 1 0 1.997057 8.581103 2.381973 42 1 0 0.521070 10.960455 -0.869283 43 1 0 -1.421841 11.678356 0.572187 44 1 0 -0.907440 10.855145 5.170802 45 1 0 0.181784 9.945578 6.231837 46 1 0 -0.407545 6.442086 3.701683 47 1 0 -2.179269 6.492773 3.644794 48 1 0 -1.228697 7.381414 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806425 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669830 4.235445 4.791636 0.000000 5 N 5.390534 3.511871 5.527331 3.005356 0.000000 6 N 6.195257 4.786568 5.642123 3.102068 1.358620 7 N 7.521484 4.639828 5.517699 4.776116 2.198799 8 N 2.566949 5.242648 7.467060 2.832992 4.553548 9 N 9.351855 12.655767 13.353240 9.107036 10.522619 10 C 7.371361 5.257153 5.601358 4.200873 2.081944 11 C 6.333114 3.419194 5.444916 4.108494 1.349967 12 C 3.972756 2.954428 5.855868 2.424920 1.445254 13 C 4.000770 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767842 3.929561 5.584691 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972288 4.316165 17 C 1.712778 6.225656 9.545144 5.027332 5.968518 18 C 2.547732 6.283743 8.836650 4.141416 5.495396 19 C 8.185857 11.530425 12.433129 8.066908 9.504883 20 C 3.980545 7.573194 9.575706 4.831142 6.284406 21 C 4.689026 8.672845 10.953685 6.185118 7.344654 22 C 6.064040 9.901532 11.777621 7.072150 8.287487 23 C 6.766773 10.173404 11.375288 6.857110 8.319873 24 C 6.303004 9.258988 10.055495 5.665709 7.401315 25 C 4.991266 7.934450 9.086665 4.519699 6.333488 26 C 5.212538 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027776 4.537797 29 C 7.772227 3.622122 2.354022 4.941210 4.900573 30 C 6.839015 2.350311 3.611551 4.792171 4.388053 31 C 5.521169 1.361283 4.067239 3.678920 3.379328 32 H 8.287195 6.308307 5.978223 4.876679 3.123476 33 H 6.261987 2.781400 5.684708 4.652533 2.134586 34 H 4.176944 4.772646 5.737396 0.973540 3.421776 35 H 2.827727 2.316083 6.167300 3.358816 4.033116 36 H 2.444855 7.112511 10.621202 6.089029 6.869037 37 H 4.402769 8.686781 11.475997 6.703904 7.605727 38 H 6.756448 10.767655 12.835865 8.107759 9.165113 39 H 7.133432 9.701813 9.904214 5.828865 7.706013 40 H 4.942602 7.310852 8.057559 3.620666 5.761749 41 H 6.559473 4.515544 2.591270 2.246993 3.837711 42 H 8.803281 4.510668 2.595920 5.984756 5.857770 43 H 7.264573 2.562312 4.511242 5.760903 5.065349 44 H 3.722413 2.353768 6.364871 3.362122 2.057698 45 H 3.608897 3.924613 6.695733 2.604273 2.064520 46 H 4.261737 4.762673 5.517308 2.577103 5.221341 47 H 3.561546 4.510444 6.540254 3.914635 5.947737 48 H 4.657978 3.647270 4.821306 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277342 0.000000 8 N 4.856033 6.720893 0.000000 9 N 9.880383 12.119893 7.633397 0.000000 10 C 1.326660 1.359378 6.163304 10.952664 0.000000 11 C 2.215242 1.322381 5.802419 11.828404 2.082995 12 C 2.447473 3.601515 3.330016 10.004798 3.473956 13 C 3.207065 4.407288 2.986695 10.046594 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695356 6.873498 3.149660 10.342605 6.713839 16 C 4.969039 6.487230 1.306935 8.894887 6.191883 17 C 6.459079 8.140170 2.311142 7.761824 7.729003 18 C 5.744223 7.660537 1.378913 6.863048 7.061682 19 C 8.941314 11.189118 6.481600 1.169066 10.067377 20 C 6.237573 8.344117 2.458080 5.399326 7.546451 21 C 7.286043 9.360430 3.740119 4.834659 8.561285 22 C 8.038987 10.194138 4.881402 3.513952 9.270707 23 C 7.881968 10.123270 5.089520 2.593181 9.077236 24 C 6.922371 9.191458 4.239567 3.515750 8.125018 25 C 6.039188 8.263497 2.856004 4.837380 7.312741 26 C 3.643245 4.128039 4.446670 11.409489 4.248030 27 C 3.952118 4.385782 5.226629 11.642115 4.357477 28 C 4.918926 4.777875 6.574988 12.974513 5.004460 29 C 5.552608 4.951066 7.235638 14.029524 5.518917 30 C 5.332183 4.711061 6.699508 13.846436 5.424418 31 C 4.435198 4.291556 5.366327 12.599317 4.814525 32 H 2.100168 2.148739 6.885949 10.973614 1.081388 33 H 3.241929 2.153459 6.144767 12.585957 3.145405 34 H 3.443891 5.363327 2.010191 8.228216 4.680081 35 H 5.082798 5.897934 3.324712 10.952836 6.025154 36 H 7.347322 9.004028 3.354551 7.716394 8.599035 37 H 7.700598 9.645750 4.088898 5.638207 8.961930 38 H 8.930880 11.043921 5.844187 3.493941 10.136593 39 H 7.083647 9.357090 4.875633 3.497670 8.213505 40 H 5.453519 7.657762 2.495829 5.652342 6.713956 41 H 3.856477 4.717923 4.988227 10.872141 4.372494 42 H 6.461341 5.622913 8.310417 15.045033 6.277031 43 H 6.113332 5.232332 7.451140 14.734225 6.123191 44 H 3.296974 3.924173 3.825354 10.739001 4.120956 45 H 2.625371 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047694 2.957850 9.607870 6.689420 47 H 6.661498 7.842824 3.453826 10.519049 7.715660 48 H 5.895607 6.772261 4.157423 11.301407 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500155 2.483934 17 C 7.100248 4.665225 4.790985 3.907863 4.701207 18 C 6.752526 4.300294 4.268138 3.664742 4.344841 19 C 10.824859 8.918110 8.954650 8.915429 9.236512 20 C 7.604730 5.292655 5.291704 4.925258 5.461591 21 C 8.635642 6.386921 6.566385 6.147953 6.742718 22 C 9.596796 7.465776 7.634574 7.344875 7.855236 23 C 9.653681 7.627992 7.656015 7.542656 7.914033 24 C 8.744908 6.740533 6.597702 6.588671 6.859730 25 C 7.683105 5.526184 5.331794 5.225053 5.556332 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883236 3.605629 2.533142 3.606132 3.647278 28 C 4.445686 4.741535 3.805401 4.755037 4.661642 29 C 4.505434 5.089123 4.347359 5.119209 5.140531 30 C 3.956284 4.385211 3.843009 4.429215 4.714279 31 C 3.284798 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888662 34 H 4.666404 2.635005 1.925440 2.499081 3.044800 35 H 4.665938 2.759870 2.164427 1.094640 2.151881 36 H 7.970111 5.605945 5.843114 4.944191 5.711594 37 H 8.835378 6.575815 6.874485 6.320230 7.015886 38 H 10.448272 8.352275 8.609774 8.280079 8.829041 39 H 9.027945 7.177378 6.926027 7.062039 7.208187 40 H 7.096719 4.991540 4.581048 4.591885 4.798159 41 H 4.367044 3.856999 2.731054 3.843269 3.763802 42 H 5.321655 6.136786 5.430822 6.169834 6.107951 43 H 4.457036 5.054903 4.690579 5.111397 5.450629 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735016 6.606697 5.693984 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010712 2.499012 3.714601 1.404093 22 C 5.977690 4.391884 3.769425 2.450901 2.425881 23 C 6.326917 5.207661 4.269872 1.424115 2.806148 24 C 5.537403 4.951560 3.761030 2.451354 2.425935 25 C 4.153571 3.775848 2.485083 3.716283 1.403406 26 C 3.852337 6.212166 5.755862 10.343488 6.781645 27 C 4.873576 7.236566 6.587199 10.638898 7.431944 28 C 6.124172 8.520644 7.937114 11.989096 8.813137 29 C 6.565298 8.951099 8.559979 13.004779 9.582454 30 C 5.851571 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787437 6.584072 11.507730 7.753432 32 H 7.057047 8.507910 7.740651 10.170742 8.059788 33 H 5.518748 7.246703 7.083314 11.545643 8.085256 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937629 37 H 4.833329 2.705002 2.725785 4.580503 2.163291 38 H 6.867834 5.049306 4.643883 2.672603 3.409497 39 H 6.178501 5.896210 4.631603 2.673854 3.409481 40 H 3.770204 4.055316 2.686399 4.591471 2.151778 41 H 4.905262 7.166947 6.337468 9.912355 7.000302 42 H 7.629593 10.017276 9.638269 14.034360 10.657042 43 H 6.491892 8.693153 8.630864 13.643547 9.852467 44 H 3.087393 4.704216 4.657571 9.628751 5.810781 45 H 2.635487 3.934290 3.485104 7.940276 4.364390 46 H 2.767035 4.827865 4.182986 8.539182 5.062359 47 H 2.709160 4.544881 4.408954 9.405563 5.572302 48 H 3.437284 5.731459 5.399260 10.211818 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426961 1.403012 0.000000 25 C 2.414357 2.788826 2.413604 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729250 27 C 8.786544 9.710290 9.469291 8.228960 7.124393 28 C 10.167529 11.096465 10.839082 9.581545 8.497249 29 C 10.895243 11.921837 11.793653 10.595612 9.433060 30 C 10.339414 11.460216 11.492284 10.391080 9.145835 31 C 8.975846 10.115790 10.201885 9.148840 7.875293 32 H 9.038102 9.613053 9.299428 8.348140 7.687468 33 H 9.095380 10.151501 10.316424 9.440590 8.298574 34 H 5.222339 6.105611 5.921185 4.764071 3.572305 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226575 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873356 3.397385 2.142796 1.084555 41 H 8.376252 9.187214 8.812777 7.516661 6.511047 42 H 11.975129 12.993441 12.840455 11.623783 10.480671 43 H 11.045304 12.216956 12.334992 11.284165 10.008604 44 H 6.800201 7.975523 8.298643 7.513060 6.253807 45 H 5.387977 6.442662 6.650919 5.853923 4.671858 46 H 6.405687 7.389112 7.279691 6.133618 4.911920 47 H 6.747354 7.898613 8.070650 7.123015 5.823595 48 H 7.807943 8.906283 8.912279 7.802884 6.527036 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137270 5.033450 5.599906 6.218223 6.294824 33 H 3.331190 4.159327 4.558574 4.299045 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001686 4.064697 36 H 7.256385 8.307047 9.583873 9.977578 9.129078 37 H 8.385501 9.232232 10.594553 11.206644 10.528680 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172407 8.265987 9.571937 10.681425 10.616888 40 H 5.888069 6.165050 7.521650 8.513249 8.321519 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367959 3.681514 4.792438 5.532288 5.331658 47 H 4.013161 4.697799 5.624835 5.984402 5.466739 48 H 2.673779 3.133151 3.901838 4.280964 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780011 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317582 5.221536 0.000000 35 H 2.806974 7.024715 4.436370 3.509413 0.000000 36 H 7.768309 9.359244 8.087270 5.301962 5.188678 37 H 9.148133 9.514227 9.191476 5.773453 6.829423 38 H 11.056752 10.465515 10.980444 7.143301 8.951946 39 H 9.446260 8.324569 9.793601 5.017467 8.071791 40 H 7.105982 7.098504 7.729699 2.723034 5.608295 41 H 3.368773 4.893386 4.849418 3.167186 4.476708 42 H 3.388084 6.892946 5.063737 6.928185 6.006460 43 H 2.136554 7.015324 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465639 45 H 4.145731 4.700555 3.730984 2.411617 3.244075 46 H 4.338788 7.413632 6.377344 2.599427 3.061066 47 H 4.487574 8.574617 6.704549 3.878336 2.513375 48 H 3.170200 7.589855 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673302 2.456501 0.000000 39 H 6.324670 4.958389 4.304135 0.000000 40 H 4.795802 4.300090 4.958077 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448320 5.499925 42 H 11.038927 12.289242 14.000289 11.671773 9.542823 43 H 9.615556 11.148971 13.137813 11.564772 9.231445 44 H 5.563130 6.821616 8.796150 8.043343 5.808972 45 H 4.830388 5.587914 7.306130 6.369207 4.284217 46 H 5.851981 6.835933 8.407986 6.369387 4.053442 47 H 5.453079 6.920828 8.816594 7.552862 5.192772 48 H 6.739346 8.086654 9.892516 8.071562 5.697268 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469728 7.181296 6.132355 1.771868 0.000000 46 H 3.478382 6.493976 6.183936 4.677958 4.361587 47 H 4.837101 6.901370 6.074939 4.793385 4.918254 48 H 3.442178 5.181586 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420620 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849421682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000001 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3589 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1104 591. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000608 -0.000000395 0.000001522 2 9 -0.000001358 0.000000074 0.000001272 3 9 -0.000002750 0.000000757 -0.000000900 4 8 -0.000000475 0.000000162 -0.000000421 5 7 -0.000000466 0.000000090 -0.000000066 6 7 -0.000000281 0.000000214 -0.000000765 7 7 -0.000001035 0.000000269 -0.000000422 8 7 0.000000656 -0.000000172 0.000000212 9 7 0.000003625 -0.000000517 -0.000002008 10 6 -0.000000527 0.000000259 -0.000000868 11 6 -0.000000923 0.000000215 0.000000047 12 6 -0.000000255 0.000000035 0.000000373 13 6 -0.000000674 0.000000092 0.000000230 14 6 -0.000000458 0.000000026 0.000000742 15 6 -0.000000865 0.000000077 0.000000600 16 6 0.000000240 -0.000000185 0.000000779 17 6 0.000001348 -0.000000444 0.000001077 18 6 0.000001243 -0.000000365 0.000000420 19 6 0.000002786 -0.000000188 -0.000001996 20 6 0.000001778 -0.000000391 -0.000000128 21 6 0.000002455 -0.000000588 0.000000120 22 6 0.000003117 -0.000000677 -0.000000527 23 6 0.000002826 -0.000000527 -0.000001000 24 6 0.000001989 -0.000000296 -0.000001011 25 6 0.000001638 -0.000000265 -0.000000721 26 6 -0.000001377 0.000000316 0.000000204 27 6 -0.000001742 0.000000455 -0.000000370 28 6 -0.000002386 0.000000614 -0.000000365 29 6 -0.000002740 0.000000583 0.000000212 30 6 -0.000002373 0.000000425 0.000000741 31 6 -0.000001742 0.000000271 0.000000776 32 1 -0.000000574 0.000000352 -0.000001392 33 1 -0.000001094 0.000000155 0.000000610 34 1 -0.000000013 0.000000086 -0.000000420 35 1 -0.000000660 -0.000000051 0.000001231 36 1 0.000001810 -0.000000627 0.000001352 37 1 0.000002576 -0.000000660 0.000000521 38 1 0.000003404 -0.000000694 -0.000000430 39 1 0.000001808 -0.000000116 -0.000001763 40 1 0.000001046 -0.000000096 -0.000000882 41 1 -0.000001495 0.000000457 -0.000000789 42 1 -0.000003253 0.000000710 0.000000173 43 1 -0.000002604 0.000000396 0.000001195 44 1 -0.000000320 -0.000000075 0.000000862 45 1 0.000000256 -0.000000103 0.000000209 46 1 -0.000000688 0.000000132 0.000000130 47 1 -0.000000712 0.000000008 0.000000990 48 1 -0.000001371 0.000000203 0.000000644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003625 RMS 0.000001157 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 0.000000043 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 Trust test= 0.00D+00 RLast= 9.24D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.15505529D-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= 1.66728372D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000385 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 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2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 -0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 -0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 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-3.12288 D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-8.673112D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119137 6.732518 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389830 9.349992 -0.061224 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092980 11.284485 4.951488 6 7 0 2.380359 11.051877 5.318092 7 7 0 2.220248 12.969416 4.100023 8 7 0 -0.463667 7.306941 6.529714 9 7 0 3.539810 3.964047 12.103399 10 6 0 3.003848 12.093693 4.783389 11 6 0 1.024063 12.419382 4.223703 12 6 0 0.045829 10.324108 5.215891 13 6 0 0.056652 9.131727 4.223251 14 6 0 -1.257235 8.303654 4.407638 15 6 0 -1.270195 7.079252 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157584 7.392680 8.099641 18 6 0 -0.862688 7.023907 7.818929 19 6 0 2.790179 4.486664 11.374264 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238645 6.219873 10.101288 22 6 0 0.645795 5.601358 10.966849 23 6 0 1.875802 5.122804 10.486940 24 6 0 2.198797 5.276641 9.130309 25 6 0 1.304631 5.896006 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251477 1.988599 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407538 10.602375 0.147272 30 6 0 -0.664469 10.996173 0.941095 31 6 0 -0.760945 10.509900 2.234351 32 1 0 4.070345 12.227339 4.902231 33 1 0 0.090702 12.798654 3.829354 34 1 0 1.032282 7.882797 5.316705 35 1 0 -2.099170 8.953714 4.149173 36 1 0 -2.714831 7.264418 9.016371 37 1 0 -1.179099 6.595646 10.492202 38 1 0 0.396908 5.487937 12.016531 39 1 0 3.148571 4.907453 8.758163 40 1 0 1.552447 6.009479 7.223281 41 1 0 1.997060 8.581106 2.381976 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421842 11.678351 0.572184 44 1 0 -0.907442 10.855146 5.170800 45 1 0 0.181780 9.945581 6.231837 46 1 0 -0.407542 6.442086 3.701686 47 1 0 -2.179267 6.492771 3.644796 48 1 0 -1.228695 7.381412 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791635 0.000000 5 N 5.390532 3.511874 5.527329 3.005355 0.000000 6 N 6.195253 4.786571 5.642122 3.102067 1.358620 7 N 7.521482 4.639832 5.517695 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353236 9.107035 10.522624 10 C 7.371357 5.257156 5.601356 4.200872 2.081944 11 C 6.333112 3.419198 5.444913 4.108493 1.349967 12 C 3.972754 2.954429 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972287 4.316165 17 C 1.712778 6.225655 9.545144 5.027331 5.968516 18 C 2.547732 6.283744 8.836649 4.141416 5.495396 19 C 8.185856 11.530427 12.433125 8.066907 9.504888 20 C 3.980545 7.573196 9.575704 4.831141 6.284408 21 C 4.689027 8.672847 10.953683 6.185117 7.344655 22 C 6.064040 9.901534 11.777619 7.072149 8.287489 23 C 6.766773 10.173407 11.375285 6.857110 8.319877 24 C 6.303004 9.258991 10.055494 5.665710 7.401322 25 C 4.991266 7.934452 9.086664 4.519700 6.333493 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550395 4.080994 1.347045 4.027776 4.537795 29 C 7.772227 3.622122 2.354022 4.941210 4.900572 30 C 6.839015 2.350311 3.611551 4.792170 4.388053 31 C 5.521169 1.361282 4.067239 3.678920 3.379328 32 H 8.287191 6.308311 5.978222 4.876678 3.123476 33 H 6.261987 2.781403 5.684704 4.652532 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316082 6.167301 3.358816 4.033116 36 H 2.444855 7.112510 10.621202 6.089028 6.869035 37 H 4.402770 8.686782 11.475995 6.703902 7.605725 38 H 6.756448 10.767656 12.835863 8.107757 9.165114 39 H 7.133432 9.701816 9.904213 5.828866 7.706021 40 H 4.942601 7.310854 8.057559 3.620669 5.761757 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803281 4.510667 2.595920 5.984756 5.857769 43 H 7.264573 2.562312 4.511242 5.760903 5.065350 44 H 3.722411 2.353769 6.364870 3.362122 2.057698 45 H 3.608894 3.924613 6.695732 2.604274 2.064520 46 H 4.261738 4.762672 5.517309 2.577103 5.221341 47 H 3.561549 4.510442 6.540255 3.914635 5.947737 48 H 4.657979 3.647268 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880387 12.119899 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952669 0.000000 11 C 2.215242 1.322381 5.802420 11.828410 2.082996 12 C 2.447473 3.601515 3.330018 10.004802 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149659 10.342600 6.713839 16 C 4.969038 6.487230 1.306935 8.894886 6.191882 17 C 6.459076 8.140168 2.311142 7.761823 7.728999 18 C 5.744221 7.660537 1.378913 6.863047 7.061681 19 C 8.941318 11.189123 6.481599 1.169066 10.067381 20 C 6.237573 8.344118 2.458080 5.399326 7.546452 21 C 7.286041 9.360430 3.740119 4.834659 8.561283 22 C 8.038987 10.194139 4.881402 3.513952 9.270707 23 C 7.881972 10.123274 5.089519 2.593180 9.077240 24 C 6.922377 9.191464 4.239566 3.515748 8.125024 25 C 6.039193 8.263502 2.856004 4.837378 7.312746 26 C 3.643246 4.128038 4.446671 11.409489 4.248030 27 C 3.952118 4.385779 5.226628 11.642113 4.357475 28 C 4.918926 4.777872 6.574988 12.974511 5.004459 29 C 5.552608 4.951065 7.235638 14.029523 5.518917 30 C 5.332184 4.711062 6.699509 13.846436 5.424420 31 C 4.435199 4.291557 5.366327 12.599318 4.814527 32 H 2.100168 2.148739 6.885949 10.973618 1.081388 33 H 3.241929 2.153459 6.144770 12.585963 3.145405 34 H 3.443890 5.363326 2.010191 8.228215 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347318 9.004026 3.354551 7.716394 8.599031 37 H 7.700593 9.645747 4.088898 5.638207 8.961925 38 H 8.930878 11.043921 5.844187 3.493941 10.136592 39 H 7.083656 9.357099 4.875632 3.497669 8.213514 40 H 5.453527 7.657768 2.495828 5.652341 6.713963 41 H 3.856476 4.717919 4.988226 10.872138 4.372491 42 H 6.461341 5.622911 8.310417 15.045032 6.277031 43 H 6.113334 5.232333 7.451141 14.734226 6.123193 44 H 3.296974 3.924174 3.825356 10.739006 4.120956 45 H 2.625370 4.224163 2.732720 9.029416 3.830986 46 H 5.624530 7.047693 2.957848 9.607864 6.689419 47 H 6.661498 7.842824 3.453825 10.519043 7.715660 48 H 5.895607 6.772261 4.157422 11.301402 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396143 2.910351 2.515285 1.500156 2.483934 17 C 7.100247 4.665224 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664741 4.344841 19 C 10.824864 8.918114 8.954650 8.915427 9.236508 20 C 7.604732 5.292658 5.291704 4.925257 5.461590 21 C 8.635644 6.386922 6.566385 6.147953 6.742717 22 C 9.596799 7.465779 7.634574 7.344875 7.855235 23 C 9.653686 7.627997 7.656016 7.542655 7.914030 24 C 8.744914 6.740539 6.597703 6.588671 6.859727 25 C 7.683111 5.526189 5.331796 5.225053 5.556329 26 C 3.246000 2.521869 1.519405 2.531645 3.014471 27 C 3.883233 3.605629 2.533142 3.606133 3.647279 28 C 4.445682 4.741535 3.805402 4.755038 4.661643 29 C 4.505431 5.089122 4.347359 5.119209 5.140531 30 C 3.956284 4.385210 3.843009 4.429215 4.714279 31 C 3.284798 3.094347 2.554124 3.136399 3.689766 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728253 5.888662 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970110 5.605943 5.843113 4.944191 5.711595 37 H 8.835377 6.575814 6.874484 6.320231 7.015887 38 H 10.448273 8.352276 8.609773 8.280079 8.829040 39 H 9.027953 7.177385 6.926030 7.062038 7.208182 40 H 7.096725 4.991547 4.581050 4.591884 4.798154 41 H 4.367041 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136785 5.430822 6.169834 6.107951 43 H 4.457036 5.054903 4.690579 5.111397 5.450629 44 H 2.659800 1.092136 2.190320 2.686054 4.147527 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269872 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638896 7.431943 28 C 6.124172 8.520644 7.937114 11.989094 8.813136 29 C 6.565299 8.951099 8.559979 13.004777 9.582454 30 C 5.851572 8.152259 7.944985 12.773382 9.095205 31 C 4.507567 6.787436 6.584073 11.507730 7.753433 32 H 7.057045 8.507905 7.740649 10.170746 8.059787 33 H 5.518749 7.246703 7.083316 11.545649 8.085260 34 H 2.499447 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937629 37 H 4.833330 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912352 7.000301 42 H 7.629593 10.017276 9.638269 14.034359 10.657041 43 H 6.491892 8.693153 8.630865 13.643548 9.852468 44 H 3.087394 4.704215 4.657573 9.628756 5.810784 45 H 2.635487 3.934288 3.485105 7.940281 4.364393 46 H 2.767035 4.827866 4.182986 8.539177 5.062358 47 H 2.709160 4.544883 4.408954 9.405558 5.572300 48 H 3.437284 5.731460 5.399260 10.211813 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469290 8.228960 7.124393 28 C 10.167528 11.096464 10.839081 9.581545 8.497248 29 C 10.895243 11.921837 11.793653 10.595613 9.433060 30 C 10.339415 11.460216 11.492284 10.391081 9.145836 31 C 8.975847 10.115791 10.201886 9.148842 7.875294 32 H 9.038099 9.613051 9.299431 8.348146 7.687472 33 H 9.095383 10.151504 10.316430 9.440597 8.298580 34 H 5.222338 6.105610 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187212 8.812775 7.516660 6.511046 42 H 11.975129 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800203 7.975527 8.298648 7.513066 6.253812 45 H 5.387978 6.442664 6.650924 5.853930 4.671864 46 H 6.405686 7.389110 7.279687 6.133613 4.911916 47 H 6.747354 7.898611 8.070647 7.123010 5.823591 48 H 7.807942 8.906282 8.912276 7.802881 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446142 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393701 1.385019 32 H 5.137271 5.033449 5.599906 6.218224 6.294826 33 H 3.331188 4.159324 4.558570 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129078 37 H 8.385500 9.232230 10.594552 11.206644 10.528680 38 H 10.114414 10.744325 12.131001 12.924276 12.415009 39 H 8.172408 8.265987 9.571936 10.681426 10.616889 40 H 5.888070 6.165051 7.521650 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367959 3.681515 4.792439 5.532289 5.331658 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780013 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317580 5.221536 0.000000 35 H 2.806974 7.024716 4.436371 3.509413 0.000000 36 H 7.768309 9.359239 8.087270 5.301961 5.188678 37 H 9.148133 9.514221 9.191477 5.773451 6.829423 38 H 11.056753 10.465512 10.980447 7.143300 8.951946 39 H 9.446262 8.324578 9.793609 5.017469 8.071791 40 H 7.105983 7.098511 7.729705 2.723037 5.608295 41 H 3.368773 4.893385 4.849414 3.167185 4.476708 42 H 3.388084 6.892947 5.063733 6.928185 6.006461 43 H 2.136554 7.015327 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563785 3.552278 2.465639 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338787 7.413632 6.377343 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170199 7.589855 5.745139 3.689991 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933409 10.244649 7.448320 5.499926 42 H 11.038927 12.289242 14.000288 11.671773 9.542824 43 H 9.615557 11.148972 13.137814 11.564774 9.231447 44 H 5.563129 6.821617 8.796153 8.043350 5.808979 45 H 4.830385 5.587912 7.306131 6.369216 4.284226 46 H 5.851982 6.835933 8.407984 6.369380 4.053436 47 H 5.453081 6.920830 8.816593 7.552855 5.192766 48 H 6.739348 8.086655 9.892514 8.071557 5.697264 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132355 1.771868 0.000000 46 H 3.478383 6.493976 6.183935 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793385 4.918254 48 H 3.442180 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849927490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 0.000001 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3432 3357. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2431 1661. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000667 -0.000000365 0.000001488 2 9 -0.000001470 0.000000168 0.000001378 3 9 -0.000002755 0.000000785 -0.000000890 4 8 -0.000000466 0.000000198 -0.000000460 5 7 -0.000000473 0.000000098 -0.000000036 6 7 -0.000000228 0.000000171 -0.000000683 7 7 -0.000000893 0.000000306 -0.000000407 8 7 0.000000641 -0.000000246 0.000000376 9 7 0.000003512 -0.000000443 -0.000002097 10 6 -0.000000694 0.000000310 -0.000000938 11 6 -0.000000885 0.000000152 0.000000147 12 6 -0.000000238 -0.000000028 0.000000273 13 6 -0.000000587 0.000000150 0.000000138 14 6 -0.000000506 -0.000000034 0.000000718 15 6 -0.000000811 0.000000108 0.000000629 16 6 0.000000119 -0.000000124 0.000000750 17 6 0.000001353 -0.000000495 0.000001042 18 6 0.000001341 -0.000000355 0.000000406 19 6 0.000003396 -0.000000613 -0.000001421 20 6 0.000001785 -0.000000378 -0.000000134 21 6 0.000002396 -0.000000530 -0.000000021 22 6 0.000002863 -0.000000566 -0.000000451 23 6 0.000002623 -0.000000365 -0.000001221 24 6 0.000001995 -0.000000225 -0.000001342 25 6 0.000001551 -0.000000242 -0.000000759 26 6 -0.000001338 0.000000204 0.000000206 27 6 -0.000001757 0.000000467 -0.000000355 28 6 -0.000002422 0.000000578 -0.000000327 29 6 -0.000002708 0.000000579 0.000000183 30 6 -0.000002371 0.000000420 0.000000724 31 6 -0.000001617 0.000000220 0.000000697 32 1 -0.000000568 0.000000343 -0.000001419 33 1 -0.000001179 0.000000177 0.000000547 34 1 -0.000000035 0.000000054 -0.000000393 35 1 -0.000000688 -0.000000037 0.000001223 36 1 0.000001806 -0.000000629 0.000001364 37 1 0.000002555 -0.000000659 0.000000528 38 1 0.000003398 -0.000000720 -0.000000324 39 1 0.000001906 -0.000000152 -0.000001758 40 1 0.000001039 -0.000000097 -0.000000848 41 1 -0.000001504 0.000000483 -0.000000811 42 1 -0.000003256 0.000000706 0.000000184 43 1 -0.000002625 0.000000409 0.000001198 44 1 -0.000000341 -0.000000041 0.000000855 45 1 0.000000273 -0.000000094 0.000000273 46 1 -0.000000689 0.000000139 0.000000136 47 1 -0.000000743 -0.000000004 0.000001004 48 1 -0.000001373 0.000000217 0.000000629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003512 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000027 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 Trust test= 0.00D+00 RLast= 9.33D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-5.86433096D-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= 1.66728371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000315 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 -0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 -0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 0.00000 0.00000 -0.00000 -0.00000 1.92616 A23 1.86419 -0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 -0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 -0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 -0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 -0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 -0.00000 0.00000 -0.00000 -0.00000 1.98707 A40 2.13953 -0.00000 0.00000 -0.00000 -0.00000 2.13953 A41 2.15658 0.00000 0.00000 0.00000 0.00000 2.15658 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 -0.00000 0.00000 -0.00000 -0.00000 2.10245 A44 2.24841 -0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20323 0.00000 0.00000 -0.00000 -0.00000 2.20323 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A51 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 -0.00000 0.00000 0.00000 0.00000 2.09653 A53 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A54 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A55 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A56 2.08980 0.00000 0.00000 -0.00000 -0.00000 2.08980 A57 2.09630 0.00000 0.00000 -0.00000 -0.00000 2.09630 A58 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A59 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08829 A60 2.09317 0.00000 0.00000 -0.00000 -0.00000 2.09317 A61 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A62 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A63 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A64 2.08014 -0.00000 0.00000 -0.00000 -0.00000 2.08014 A65 2.09255 -0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A68 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A77 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A78 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A79 2.12053 0.00000 0.00000 0.00000 0.00000 2.12053 A80 2.08295 0.00000 0.00000 -0.00000 -0.00000 2.08295 A81 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A82 2.05418 -0.00000 0.00000 -0.00000 -0.00000 2.05418 A83 2.15122 0.00000 0.00000 0.00000 0.00000 2.15122 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14226 0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12077 -0.00000 0.00000 -0.00000 -0.00000 -3.12078 D5 1.21597 -0.00000 0.00000 0.00000 0.00000 1.21597 D6 -0.88240 0.00000 0.00000 0.00000 0.00000 -0.88239 D7 -2.97685 0.00000 0.00000 0.00000 0.00000 -2.97685 D8 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D9 3.04117 -0.00000 0.00000 -0.00000 -0.00000 3.04117 D10 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D11 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D12 -3.03408 0.00000 0.00000 0.00000 0.00000 -3.03408 D13 0.12438 -0.00000 0.00000 -0.00000 -0.00000 0.12438 D14 -1.35391 -0.00000 0.00000 0.00000 0.00000 -1.35391 D15 2.79310 -0.00000 0.00000 0.00000 0.00000 2.79310 D16 0.75410 0.00000 0.00000 0.00000 0.00000 0.75411 D17 1.65460 -0.00000 0.00000 0.00000 0.00000 1.65460 D18 -0.48158 -0.00000 0.00000 0.00000 0.00000 -0.48157 D19 -2.52057 0.00000 0.00000 0.00000 0.00000 -2.52057 D20 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D21 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D22 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D23 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D24 0.00897 -0.00000 0.00000 0.00000 0.00000 0.00897 D25 3.13274 0.00000 0.00000 0.00000 0.00000 3.13275 D26 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D27 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D28 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D29 -3.14095 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00282 D86 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D87 -3.12735 0.00000 0.00000 -0.00000 -0.00000 -3.12735 D88 0.00890 0.00000 0.00000 0.00000 0.00000 0.00890 D89 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D90 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D91 0.00416 0.00000 0.00000 -0.00000 -0.00000 0.00416 D92 -3.13587 -0.00000 0.00000 -0.00000 -0.00000 -3.13587 D93 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D98 -3.13541 -0.00000 0.00000 -0.00000 -0.00000 -3.13541 D99 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D100 0.00433 -0.00000 0.00000 0.00000 0.00000 0.00433 D101 -3.12288 -0.00000 0.00000 -0.00000 -0.00000 -3.12288 D102 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 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 0.000003 0.000004 YES Predicted change in Energy=-5.522650D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119136 6.732516 2 9 0 -1.803772 10.940496 2.996054 3 9 0 2.389827 9.349992 -0.061227 4 8 0 1.184742 8.320880 4.460772 5 7 0 1.092983 11.284483 4.951490 6 7 0 2.380362 11.051874 5.318092 7 7 0 2.220249 12.969415 4.100026 8 7 0 -0.463667 7.306940 6.529713 9 7 0 3.539811 3.964054 12.103403 10 6 0 3.003850 12.093691 4.783389 11 6 0 1.024065 12.419381 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270196 7.079252 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157585 7.392678 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790180 4.486670 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238647 6.219871 10.101287 22 6 0 0.645794 5.601358 10.966849 23 6 0 1.875802 5.122807 10.486942 24 6 0 2.198799 5.276646 9.130310 25 6 0 1.304632 5.896009 8.273030 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243578 9.251476 1.988597 28 6 0 1.342939 9.736414 0.693250 29 6 0 0.407536 10.602376 0.147272 30 6 0 -0.664470 10.996175 0.941097 31 6 0 -0.760944 10.509902 2.234352 32 1 0 4.070348 12.227336 4.902230 33 1 0 0.090703 12.798654 3.829358 34 1 0 1.032281 7.882794 5.316702 35 1 0 -2.099169 8.953715 4.149173 36 1 0 -2.714833 7.264416 9.016369 37 1 0 -1.179103 6.595641 10.492199 38 1 0 0.396905 5.487936 12.016530 39 1 0 3.148575 4.907461 8.758166 40 1 0 1.552450 6.009483 7.223283 41 1 0 1.997058 8.581104 2.381973 42 1 0 0.521070 10.960455 -0.869283 43 1 0 -1.421841 11.678355 0.572187 44 1 0 -0.907440 10.855145 5.170802 45 1 0 0.181783 9.945578 6.231837 46 1 0 -0.407544 6.442086 3.701684 47 1 0 -2.179268 6.492772 3.644794 48 1 0 -1.228696 7.381413 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669830 4.235445 4.791636 0.000000 5 N 5.390532 3.511872 5.527331 3.005356 0.000000 6 N 6.195255 4.786568 5.642124 3.102068 1.358620 7 N 7.521482 4.639829 5.517699 4.776116 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655766 13.353240 9.107036 10.522619 10 C 7.371358 5.257153 5.601358 4.200873 2.081944 11 C 6.333112 3.419195 5.444916 4.108494 1.349967 12 C 3.972754 2.954428 5.855868 2.424920 1.445254 13 C 4.000770 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767843 3.929561 5.584691 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972288 4.316165 17 C 1.712778 6.225655 9.545144 5.027332 5.968516 18 C 2.547732 6.283743 8.836650 4.141416 5.495395 19 C 8.185857 11.530425 12.433128 8.066908 9.504883 20 C 3.980545 7.573194 9.575706 4.831142 6.284405 21 C 4.689027 8.672845 10.953685 6.185118 7.344654 22 C 6.064040 9.901532 11.777621 7.072150 8.287487 23 C 6.766773 10.173404 11.375288 6.857110 8.319873 24 C 6.303004 9.258988 10.055496 5.665710 7.401316 25 C 4.991267 7.934450 9.086665 4.519700 6.333488 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027776 4.537797 29 C 7.772226 3.622122 2.354021 4.941210 4.900573 30 C 6.839014 2.350311 3.611551 4.792171 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287192 6.308308 5.978224 4.876679 3.123476 33 H 6.261985 2.781400 5.684707 4.652533 2.134586 34 H 4.176944 4.772645 5.737396 0.973540 3.421776 35 H 2.827727 2.316082 6.167300 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089029 6.869035 37 H 4.402769 8.686781 11.475997 6.703904 7.605726 38 H 6.756448 10.767654 12.835865 8.107759 9.165112 39 H 7.133432 9.701813 9.904215 5.828865 7.706014 40 H 4.942602 7.310853 8.057560 3.620667 5.761751 41 H 6.559473 4.515544 2.591270 2.246993 3.837711 42 H 8.803280 4.510668 2.595920 5.984756 5.857771 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722411 2.353768 6.364871 3.362122 2.057698 45 H 3.608895 3.924612 6.695733 2.604274 2.064520 46 H 4.261737 4.762674 5.517309 2.577103 5.221341 47 H 3.561547 4.510444 6.540254 3.914635 5.947737 48 H 4.657979 3.647271 4.821306 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880383 12.119893 7.633397 0.000000 10 C 1.326660 1.359378 6.163304 10.952664 0.000000 11 C 2.215242 1.322381 5.802419 11.828404 2.082995 12 C 2.447473 3.601515 3.330016 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695356 6.873498 3.149659 10.342603 6.713840 16 C 4.969039 6.487230 1.306935 8.894886 6.191883 17 C 6.459077 8.140168 2.311142 7.761824 7.729001 18 C 5.744222 7.660536 1.378913 6.863048 7.061681 19 C 8.941314 11.189118 6.481600 1.169066 10.067377 20 C 6.237572 8.344116 2.458080 5.399326 7.546451 21 C 7.286042 9.360429 3.740119 4.834659 8.561284 22 C 8.038987 10.194137 4.881402 3.513952 9.270706 23 C 7.881968 10.123270 5.089519 2.593180 9.077236 24 C 6.922372 9.191459 4.239566 3.515749 8.125019 25 C 6.039188 8.263497 2.856004 4.837379 7.312742 26 C 3.643246 4.128039 4.446671 11.409489 4.248030 27 C 3.952119 4.385782 5.226629 11.642114 4.357477 28 C 4.918927 4.777875 6.574989 12.974513 5.004460 29 C 5.552609 4.951067 7.235638 14.029524 5.518918 30 C 5.332184 4.711062 6.699509 13.846436 5.424419 31 C 4.435199 4.291556 5.366327 12.599317 4.814526 32 H 2.100168 2.148739 6.885949 10.973613 1.081388 33 H 3.241929 2.153459 6.144768 12.585957 3.145405 34 H 3.443892 5.363327 2.010191 8.228216 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025154 36 H 7.347319 9.004026 3.354551 7.716394 8.599032 37 H 7.700596 9.645748 4.088898 5.638207 8.961928 38 H 8.930878 11.043920 5.844187 3.493941 10.136592 39 H 7.083648 9.357091 4.875633 3.497670 8.213507 40 H 5.453521 7.657763 2.495828 5.652342 6.713957 41 H 3.856478 4.717923 4.988228 10.872141 4.372494 42 H 6.461341 5.622914 8.310417 15.045033 6.277032 43 H 6.113333 5.232332 7.451140 14.734225 6.123192 44 H 3.296974 3.924174 3.825354 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047694 2.957849 9.607868 6.689420 47 H 6.661498 7.842824 3.453826 10.519047 7.715660 48 H 5.895607 6.772261 4.157422 11.301405 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100246 4.665224 4.790985 3.907863 4.701208 18 C 6.752526 4.300294 4.268138 3.664742 4.344841 19 C 10.824859 8.918110 8.954650 8.915428 9.236511 20 C 7.604730 5.292655 5.291704 4.925258 5.461591 21 C 8.635642 6.386921 6.566386 6.147953 6.742717 22 C 9.596796 7.465776 7.634574 7.344875 7.855236 23 C 9.653681 7.627993 7.656015 7.542656 7.914031 24 C 8.744908 6.740534 6.597702 6.588671 6.859729 25 C 7.683106 5.526185 5.331795 5.225053 5.556331 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883236 3.605629 2.533142 3.606132 3.647278 28 C 4.445685 4.741535 3.805401 4.755037 4.661642 29 C 4.505434 5.089123 4.347359 5.119208 5.140531 30 C 3.956285 4.385211 3.843009 4.429215 4.714280 31 C 3.284798 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888662 34 H 4.666404 2.635005 1.925440 2.499081 3.044800 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605943 5.843114 4.944191 5.711594 37 H 8.835377 6.575815 6.874485 6.320231 7.015886 38 H 10.448271 8.352274 8.609774 8.280079 8.829041 39 H 9.027946 7.177379 6.926028 7.062039 7.208185 40 H 7.096720 4.991541 4.581048 4.591885 4.798157 41 H 4.367044 3.856998 2.731054 3.843269 3.763802 42 H 5.321655 6.136786 5.430822 6.169834 6.107951 43 H 4.457036 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700907 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735016 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424115 2.806148 24 C 5.537403 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716283 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638898 7.431944 28 C 6.124172 8.520644 7.937114 11.989096 8.813137 29 C 6.565298 8.951098 8.559979 13.004778 9.582454 30 C 5.851571 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507729 7.753432 32 H 7.057046 8.507908 7.740650 10.170742 8.059787 33 H 5.518748 7.246701 7.083314 11.545644 8.085256 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833329 2.705002 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409497 39 H 6.178501 5.896210 4.631603 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591471 2.151778 41 H 4.905262 7.166947 6.337468 9.912355 7.000302 42 H 7.629593 10.017275 9.638269 14.034360 10.657042 43 H 6.491892 8.693152 8.630864 13.643547 9.852467 44 H 3.087393 4.704214 4.657571 9.628751 5.810781 45 H 2.635487 3.934288 3.485103 7.940276 4.364390 46 H 2.767035 4.827865 4.182986 8.539180 5.062358 47 H 2.709160 4.544882 4.408954 9.405562 5.572301 48 H 3.437284 5.731459 5.399260 10.211816 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729250 27 C 8.786544 9.710290 9.469291 8.228961 7.124394 28 C 10.167529 11.096465 10.839082 9.581546 8.497249 29 C 10.895243 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391080 9.145835 31 C 8.975846 10.115790 10.201885 9.148841 7.875293 32 H 9.038100 9.613051 9.299428 8.348141 7.687469 33 H 9.095380 10.151501 10.316425 9.440591 8.298575 34 H 5.222339 6.105611 5.921185 4.764072 3.572305 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376252 9.187214 8.812777 7.516662 6.511048 42 H 11.975129 12.993441 12.840455 11.623783 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800201 7.975523 8.298643 7.513060 6.253808 45 H 5.387976 6.442661 6.650919 5.853924 4.671859 46 H 6.405686 7.389111 7.279689 6.133616 4.911919 47 H 6.747354 7.898612 8.070649 7.123013 5.823594 48 H 7.807942 8.906282 8.912277 7.802883 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137270 5.033450 5.599907 6.218224 6.294825 33 H 3.331190 4.159326 4.558573 4.299044 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256385 8.307046 9.583872 9.977578 9.129077 37 H 8.385501 9.232232 10.594553 11.206644 10.528680 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172407 8.265987 9.571937 10.681426 10.616888 40 H 5.888069 6.165051 7.521651 8.513250 8.321519 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162338 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367959 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697799 5.624835 5.984402 5.466739 48 H 2.673780 3.133151 3.901838 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317582 5.221536 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768308 9.359241 8.087268 5.301962 5.188678 37 H 9.148133 9.514225 9.191476 5.773453 6.829423 38 H 11.056752 10.465513 10.980444 7.143301 8.951946 39 H 9.446260 8.324571 9.793603 5.017467 8.071791 40 H 7.105982 7.098506 7.729700 2.723034 5.608295 41 H 3.368773 4.893387 4.849417 3.167186 4.476708 42 H 3.388084 6.892947 5.063736 6.928185 6.006460 43 H 2.136554 7.015325 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730984 2.411617 3.244076 46 H 4.338788 7.413632 6.377344 2.599426 3.061066 47 H 4.487574 8.574617 6.704549 3.878335 2.513375 48 H 3.170201 7.589855 5.745140 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958389 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448321 5.499926 42 H 11.038927 12.289242 14.000289 11.671774 9.542824 43 H 9.615556 11.148971 13.137813 11.564773 9.231446 44 H 5.563128 6.821616 8.796150 8.043344 5.808973 45 H 4.830386 5.587913 7.306129 6.369208 4.284219 46 H 5.851981 6.835933 8.407984 6.369384 4.053440 47 H 5.453080 6.920829 8.816594 7.552860 5.192770 48 H 6.739347 8.086655 9.892515 8.071560 5.697266 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469728 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493977 6.183937 4.677958 4.361586 47 H 4.837101 6.901371 6.074939 4.793385 4.918254 48 H 3.442178 5.181586 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849853096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2917 2761. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2780 2665. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000639 -0.000000414 0.000001533 2 9 -0.000001370 0.000000075 0.000001271 3 9 -0.000002736 0.000000749 -0.000000907 4 8 -0.000000476 0.000000159 -0.000000422 5 7 -0.000000459 0.000000107 -0.000000082 6 7 -0.000000287 0.000000217 -0.000000768 7 7 -0.000001022 0.000000257 -0.000000416 8 7 0.000000687 -0.000000181 0.000000231 9 7 0.000003593 -0.000000492 -0.000002041 10 6 -0.000000534 0.000000268 -0.000000875 11 6 -0.000000954 0.000000211 0.000000043 12 6 -0.000000265 0.000000045 0.000000402 13 6 -0.000000690 0.000000090 0.000000238 14 6 -0.000000447 0.000000021 0.000000711 15 6 -0.000000868 0.000000073 0.000000603 16 6 0.000000206 -0.000000170 0.000000780 17 6 0.000001341 -0.000000442 0.000001093 18 6 0.000001241 -0.000000370 0.000000424 19 6 0.000002988 -0.000000332 -0.000001799 20 6 0.000001764 -0.000000383 -0.000000158 21 6 0.000002412 -0.000000556 0.000000077 22 6 0.000002995 -0.000000633 -0.000000476 23 6 0.000002773 -0.000000493 -0.000001046 24 6 0.000002020 -0.000000278 -0.000001147 25 6 0.000001580 -0.000000229 -0.000000746 26 6 -0.000001392 0.000000324 0.000000215 27 6 -0.000001751 0.000000463 -0.000000378 28 6 -0.000002390 0.000000625 -0.000000370 29 6 -0.000002721 0.000000567 0.000000214 30 6 -0.000002401 0.000000438 0.000000756 31 6 -0.000001711 0.000000264 0.000000761 32 1 -0.000000565 0.000000353 -0.000001389 33 1 -0.000001073 0.000000148 0.000000622 34 1 -0.000000006 0.000000082 -0.000000412 35 1 -0.000000658 -0.000000048 0.000001237 36 1 0.000001817 -0.000000627 0.000001346 37 1 0.000002596 -0.000000669 0.000000516 38 1 0.000003404 -0.000000700 -0.000000397 39 1 0.000001841 -0.000000132 -0.000001764 40 1 0.000001048 -0.000000099 -0.000000872 41 1 -0.000001490 0.000000451 -0.000000790 42 1 -0.000003255 0.000000712 0.000000169 43 1 -0.000002601 0.000000391 0.000001198 44 1 -0.000000310 -0.000000083 0.000000859 45 1 0.000000252 -0.000000106 0.000000193 46 1 -0.000000689 0.000000130 0.000000128 47 1 -0.000000707 0.000000012 0.000000989 48 1 -0.000001372 0.000000204 0.000000645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003593 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000023 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 Trust test= 0.00D+00 RLast= 7.76D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-4.77754520D-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= 1.66728371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000335 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 -0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.017415D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732518 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389830 9.349993 -0.061224 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092980 11.284485 4.951489 6 7 0 2.380359 11.051877 5.318093 7 7 0 2.220248 12.969415 4.100023 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539810 3.964047 12.103399 10 6 0 3.003848 12.093693 4.783390 11 6 0 1.024063 12.419382 4.223703 12 6 0 0.045829 10.324108 5.215891 13 6 0 0.056652 9.131727 4.223251 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270195 7.079251 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392681 8.099642 18 6 0 -0.862688 7.023908 7.818929 19 6 0 2.790179 4.486664 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219874 10.101288 22 6 0 0.645795 5.601359 10.966849 23 6 0 1.875802 5.122804 10.486940 24 6 0 2.198796 5.276640 9.130309 25 6 0 1.304630 5.896006 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251477 1.988599 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760945 10.509900 2.234351 32 1 0 4.070345 12.227339 4.902232 33 1 0 0.090702 12.798654 3.829354 34 1 0 1.032282 7.882797 5.316704 35 1 0 -2.099170 8.953714 4.149173 36 1 0 -2.714831 7.264419 9.016372 37 1 0 -1.179098 6.595647 10.492202 38 1 0 0.396908 5.487938 12.016531 39 1 0 3.148571 4.907453 8.758163 40 1 0 1.552447 6.009479 7.223281 41 1 0 1.997060 8.581106 2.381976 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421842 11.678351 0.572184 44 1 0 -0.907443 10.855146 5.170799 45 1 0 0.181780 9.945581 6.231837 46 1 0 -0.407542 6.442086 3.701686 47 1 0 -2.179266 6.492771 3.644796 48 1 0 -1.228694 7.381411 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791635 0.000000 5 N 5.390531 3.511874 5.527329 3.005355 0.000000 6 N 6.195253 4.786571 5.642122 3.102067 1.358620 7 N 7.521481 4.639833 5.517695 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353236 9.107035 10.522624 10 C 7.371357 5.257157 5.601356 4.200872 2.081944 11 C 6.333112 3.419198 5.444912 4.108493 1.349967 12 C 3.972753 2.954429 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972287 4.316165 17 C 1.712778 6.225655 9.545144 5.027331 5.968515 18 C 2.547732 6.283744 8.836649 4.141416 5.495396 19 C 8.185856 11.530427 12.433126 8.066908 9.504887 20 C 3.980545 7.573195 9.575704 4.831141 6.284407 21 C 4.689027 8.672846 10.953683 6.185117 7.344654 22 C 6.064040 9.901534 11.777619 7.072149 8.287488 23 C 6.766773 10.173407 11.375285 6.857110 8.319877 24 C 6.303004 9.258991 10.055494 5.665710 7.401322 25 C 4.991266 7.934452 9.086664 4.519700 6.333493 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772227 3.622122 2.354022 4.941210 4.900572 30 C 6.839015 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287190 6.308311 5.978223 4.876678 3.123476 33 H 6.261986 2.781404 5.684703 4.652532 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316082 6.167301 3.358816 4.033116 36 H 2.444855 7.112510 10.621202 6.089028 6.869034 37 H 4.402770 8.686782 11.475995 6.703902 7.605724 38 H 6.756448 10.767656 12.835863 8.107757 9.165113 39 H 7.133431 9.701816 9.904213 5.828866 7.706021 40 H 4.942601 7.310854 8.057559 3.620669 5.761757 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803281 4.510667 2.595920 5.984756 5.857769 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722410 2.353769 6.364870 3.362122 2.057698 45 H 3.608893 3.924613 6.695732 2.604274 2.064520 46 H 4.261738 4.762672 5.517310 2.577103 5.221341 47 H 3.561549 4.510442 6.540256 3.914635 5.947737 48 H 4.657980 3.647269 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880387 12.119898 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952668 0.000000 11 C 2.215242 1.322381 5.802420 11.828410 2.082996 12 C 2.447473 3.601515 3.330018 10.004802 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342600 6.713839 16 C 4.969038 6.487230 1.306935 8.894885 6.191882 17 C 6.459075 8.140167 2.311142 7.761823 7.728998 18 C 5.744221 7.660536 1.378913 6.863047 7.061680 19 C 8.941318 11.189122 6.481599 1.169066 10.067381 20 C 6.237572 8.344117 2.458080 5.399326 7.546451 21 C 7.286040 9.360429 3.740119 4.834659 8.561282 22 C 8.038987 10.194138 4.881402 3.513952 9.270706 23 C 7.881971 10.123273 5.089519 2.593180 9.077239 24 C 6.922377 9.191464 4.239566 3.515748 8.125024 25 C 6.039192 8.263501 2.856004 4.837378 7.312746 26 C 3.643246 4.128039 4.446671 11.409489 4.248030 27 C 3.952118 4.385779 5.226629 11.642113 4.357476 28 C 4.918926 4.777872 6.574988 12.974511 5.004459 29 C 5.552609 4.951065 7.235638 14.029523 5.518918 30 C 5.332184 4.711062 6.699509 13.846436 5.424420 31 C 4.435200 4.291558 5.366327 12.599318 4.814528 32 H 2.100168 2.148739 6.885948 10.973617 1.081388 33 H 3.241929 2.153459 6.144770 12.585963 3.145405 34 H 3.443890 5.363325 2.010191 8.228215 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347316 9.004025 3.354551 7.716394 8.599030 37 H 7.700592 9.645746 4.088898 5.638207 8.961924 38 H 8.930877 11.043920 5.844187 3.493941 10.136591 39 H 7.083656 9.357099 4.875632 3.497669 8.213514 40 H 5.453527 7.657768 2.495828 5.652341 6.713963 41 H 3.856476 4.717919 4.988227 10.872138 4.372491 42 H 6.461341 5.622912 8.310417 15.045032 6.277032 43 H 6.113334 5.232334 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825356 10.739006 4.120956 45 H 2.625370 4.224163 2.732720 9.029416 3.830986 46 H 5.624530 7.047694 2.957848 9.607864 6.689419 47 H 6.661498 7.842824 3.453825 10.519042 7.715660 48 H 5.895607 6.772261 4.157422 11.301401 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100246 4.665223 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824864 8.918114 8.954650 8.915427 9.236508 20 C 7.604732 5.292658 5.291704 4.925257 5.461590 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596799 7.465778 7.634574 7.344875 7.855235 23 C 9.653686 7.627997 7.656016 7.542655 7.914029 24 C 8.744914 6.740539 6.597703 6.588671 6.859726 25 C 7.683111 5.526189 5.331796 5.225052 5.556328 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661643 29 C 4.505431 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385210 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728253 5.888662 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605943 5.843113 4.944191 5.711595 37 H 8.835377 6.575814 6.874484 6.320231 7.015887 38 H 10.448273 8.352276 8.609773 8.280079 8.829040 39 H 9.027953 7.177385 6.926030 7.062038 7.208181 40 H 7.096726 4.991547 4.581050 4.591884 4.798154 41 H 4.367040 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136785 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638896 7.431943 28 C 6.124172 8.520644 7.937114 11.989094 8.813136 29 C 6.565299 8.951099 8.559979 13.004778 9.582454 30 C 5.851572 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584073 11.507730 7.753433 32 H 7.057045 8.507904 7.740648 10.170745 8.059786 33 H 5.518749 7.246702 7.083316 11.545649 8.085259 34 H 2.499448 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912352 7.000301 42 H 7.629593 10.017276 9.638269 14.034359 10.657041 43 H 6.491892 8.693153 8.630864 13.643548 9.852467 44 H 3.087394 4.704215 4.657573 9.628756 5.810784 45 H 2.635487 3.934287 3.485104 7.940281 4.364392 46 H 2.767035 4.827866 4.182985 8.539176 5.062357 47 H 2.709160 4.544883 4.408954 9.405558 5.572300 48 H 3.437284 5.731460 5.399260 10.211813 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710288 9.469291 8.228960 7.124394 28 C 10.167528 11.096464 10.839081 9.581545 8.497249 29 C 10.895242 11.921837 11.793653 10.595613 9.433060 30 C 10.339415 11.460216 11.492284 10.391081 9.145836 31 C 8.975847 10.115791 10.201886 9.148842 7.875294 32 H 9.038097 9.613050 9.299430 8.348145 7.687472 33 H 9.095383 10.151504 10.316430 9.440597 8.298580 34 H 5.222338 6.105610 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187212 8.812775 7.516660 6.511047 42 H 11.975129 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800203 7.975527 8.298648 7.513066 6.253813 45 H 5.387977 6.442664 6.650924 5.853930 4.671864 46 H 6.405686 7.389109 7.279687 6.133613 4.911915 47 H 6.747354 7.898611 8.070646 7.123009 5.823591 48 H 7.807942 8.906281 8.912275 7.802880 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137271 5.033450 5.599907 6.218225 6.294827 33 H 3.331188 4.159323 4.558569 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129078 37 H 8.385500 9.232230 10.594552 11.206643 10.528680 38 H 10.114413 10.744325 12.131001 12.924275 12.415009 39 H 8.172408 8.265987 9.571936 10.681426 10.616889 40 H 5.888070 6.165051 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367960 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317580 5.221536 0.000000 35 H 2.806974 7.024716 4.436371 3.509413 0.000000 36 H 7.768309 9.359238 8.087270 5.301961 5.188678 37 H 9.148133 9.514219 9.191476 5.773451 6.829424 38 H 11.056753 10.465511 10.980447 7.143300 8.951946 39 H 9.446262 8.324578 9.793609 5.017469 8.071791 40 H 7.105983 7.098511 7.729705 2.723037 5.608295 41 H 3.368773 4.893385 4.849414 3.167185 4.476708 42 H 3.388084 6.892948 5.063733 6.928185 6.006461 43 H 2.136554 7.015328 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338787 7.413632 6.377344 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170200 7.589856 5.745139 3.689991 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933409 10.244649 7.448320 5.499926 42 H 11.038927 12.289242 14.000288 11.671773 9.542824 43 H 9.615556 11.148971 13.137814 11.564774 9.231447 44 H 5.563129 6.821617 8.796153 8.043350 5.808979 45 H 4.830385 5.587911 7.306131 6.369216 4.284226 46 H 5.851982 6.835933 8.407983 6.369380 4.053435 47 H 5.453082 6.920830 8.816593 7.552854 5.192766 48 H 6.739348 8.086655 9.892514 8.071556 5.697263 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074939 4.793385 4.918254 48 H 3.442180 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850094015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 921. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2631 433. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 921. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2346 81. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000707 -0.000000390 0.000001528 2 9 -0.000001323 0.000000108 0.000001285 3 9 -0.000002713 0.000000769 -0.000000917 4 8 -0.000000455 0.000000182 -0.000000432 5 7 -0.000000437 0.000000170 -0.000000073 6 7 -0.000000241 0.000000081 -0.000000625 7 7 -0.000001067 0.000000347 -0.000000459 8 7 0.000000437 -0.000000075 0.000000086 9 7 0.000003640 -0.000000536 -0.000001967 10 6 -0.000000679 0.000000282 -0.000000925 11 6 -0.000000826 0.000000192 0.000000133 12 6 -0.000000282 -0.000000051 0.000000295 13 6 -0.000000639 0.000000128 0.000000193 14 6 -0.000000571 -0.000000053 0.000000851 15 6 -0.000000812 0.000000112 0.000000650 16 6 0.000000399 -0.000000238 0.000000790 17 6 0.000001380 -0.000000539 0.000001129 18 6 0.000001131 -0.000000285 0.000000418 19 6 0.000002894 -0.000000256 -0.000001927 20 6 0.000001729 -0.000000379 -0.000000018 21 6 0.000002469 -0.000000597 0.000000121 22 6 0.000003033 -0.000000621 -0.000000569 23 6 0.000002791 -0.000000493 -0.000001007 24 6 0.000002005 -0.000000293 -0.000001064 25 6 0.000001677 -0.000000296 -0.000000771 26 6 -0.000001387 0.000000262 0.000000178 27 6 -0.000001701 0.000000420 -0.000000337 28 6 -0.000002405 0.000000575 -0.000000354 29 6 -0.000002747 0.000000618 0.000000149 30 6 -0.000002377 0.000000392 0.000000796 31 6 -0.000001792 0.000000314 0.000000770 32 1 -0.000000517 0.000000350 -0.000001413 33 1 -0.000001137 0.000000157 0.000000565 34 1 -0.000000024 0.000000057 -0.000000412 35 1 -0.000000662 -0.000000045 0.000001210 36 1 0.000001847 -0.000000621 0.000001297 37 1 0.000002571 -0.000000662 0.000000507 38 1 0.000003391 -0.000000699 -0.000000405 39 1 0.000001844 -0.000000119 -0.000001775 40 1 0.000001036 -0.000000087 -0.000000891 41 1 -0.000001494 0.000000477 -0.000000807 42 1 -0.000003250 0.000000704 0.000000182 43 1 -0.000002616 0.000000407 0.000001193 44 1 -0.000000308 -0.000000053 0.000000851 45 1 0.000000277 -0.000000077 0.000000244 46 1 -0.000000701 0.000000144 0.000000127 47 1 -0.000000725 0.000000003 0.000000993 48 1 -0.000001373 0.000000214 0.000000608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003640 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000036 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 Trust test= 0.00D+00 RLast= 8.29D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-8.69463334D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000392 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 -0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 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1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.393458D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119134 6.732516 2 9 0 -1.803771 10.940496 2.996054 3 9 0 2.389827 9.349990 -0.061227 4 8 0 1.184742 8.320880 4.460772 5 7 0 1.092983 11.284483 4.951490 6 7 0 2.380362 11.051873 5.318091 7 7 0 2.220249 12.969415 4.100025 8 7 0 -0.463667 7.306940 6.529713 9 7 0 3.539811 3.964055 12.103403 10 6 0 3.003851 12.093691 4.783389 11 6 0 1.024065 12.419381 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270197 7.079253 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157586 7.392676 8.099640 18 6 0 -0.862689 7.023905 7.818928 19 6 0 2.790180 4.486671 11.374266 20 6 0 0.071712 6.376192 8.740875 21 6 0 -0.238647 6.219870 10.101287 22 6 0 0.645794 5.601357 10.966849 23 6 0 1.875802 5.122808 10.486942 24 6 0 2.198799 5.276647 9.130311 25 6 0 1.304632 5.896010 8.273030 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243578 9.251475 1.988597 28 6 0 1.342939 9.736413 0.693250 29 6 0 0.407536 10.602376 0.147272 30 6 0 -0.664469 10.996175 0.941097 31 6 0 -0.760944 10.509902 2.234352 32 1 0 4.070348 12.227335 4.902228 33 1 0 0.090703 12.798654 3.829359 34 1 0 1.032281 7.882794 5.316702 35 1 0 -2.099169 8.953716 4.149173 36 1 0 -2.714834 7.264413 9.016369 37 1 0 -1.179103 6.595640 10.492199 38 1 0 0.396905 5.487935 12.016530 39 1 0 3.148575 4.907463 8.758166 40 1 0 1.552450 6.009484 7.223283 41 1 0 1.997057 8.581103 2.381973 42 1 0 0.521070 10.960454 -0.869283 43 1 0 -1.421840 11.678355 0.572187 44 1 0 -0.907440 10.855145 5.170802 45 1 0 0.181783 9.945578 6.231838 46 1 0 -0.407545 6.442086 3.701684 47 1 0 -2.179269 6.492773 3.644794 48 1 0 -1.228697 7.381414 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806426 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669830 4.235445 4.791636 0.000000 5 N 5.390534 3.511871 5.527331 3.005356 0.000000 6 N 6.195257 4.786568 5.642123 3.102068 1.358620 7 N 7.521484 4.639828 5.517700 4.776116 2.198799 8 N 2.566949 5.242648 7.467059 2.832992 4.553548 9 N 9.351853 12.655766 13.353238 9.107035 10.522618 10 C 7.371360 5.257152 5.601358 4.200873 2.081944 11 C 6.333114 3.419194 5.444917 4.108494 1.349967 12 C 3.972756 2.954428 5.855868 2.424920 1.445254 13 C 4.000770 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767842 3.929561 5.584691 2.916127 5.039250 16 C 1.743193 4.193255 7.170870 2.972288 4.316165 17 C 1.712778 6.225656 9.545144 5.027332 5.968518 18 C 2.547732 6.283744 8.836649 4.141416 5.495396 19 C 8.185856 11.530424 12.433127 8.066907 9.504882 20 C 3.980545 7.573195 9.575705 4.831142 6.284406 21 C 4.689027 8.672846 10.953685 6.185118 7.344655 22 C 6.064040 9.901532 11.777621 7.072150 8.287487 23 C 6.766773 10.173404 11.375287 6.857110 8.319872 24 C 6.303004 9.258988 10.055495 5.665709 7.401316 25 C 4.991267 7.934450 9.086664 4.519699 6.333488 26 C 5.212538 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027776 4.537797 29 C 7.772227 3.622122 2.354022 4.941210 4.900573 30 C 6.839015 2.350311 3.611551 4.792171 4.388053 31 C 5.521169 1.361283 4.067239 3.678920 3.379328 32 H 8.287194 6.308307 5.978223 4.876679 3.123476 33 H 6.261987 2.781399 5.684708 4.652533 2.134586 34 H 4.176944 4.772646 5.737396 0.973540 3.421776 35 H 2.827727 2.316083 6.167300 3.358816 4.033116 36 H 2.444855 7.112511 10.621202 6.089029 6.869037 37 H 4.402769 8.686782 11.475997 6.703904 7.605727 38 H 6.756448 10.767655 12.835865 8.107758 9.165113 39 H 7.133432 9.701813 9.904213 5.828864 7.706013 40 H 4.942602 7.310852 8.057559 3.620666 5.761750 41 H 6.559473 4.515544 2.591270 2.246993 3.837712 42 H 8.803281 4.510668 2.595920 5.984756 5.857771 43 H 7.264573 2.562312 4.511242 5.760903 5.065349 44 H 3.722413 2.353768 6.364871 3.362122 2.057698 45 H 3.608897 3.924612 6.695733 2.604273 2.064520 46 H 4.261737 4.762673 5.517308 2.577103 5.221341 47 H 3.561546 4.510444 6.540254 3.914635 5.947737 48 H 4.657978 3.647270 4.821306 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277342 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880382 12.119892 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952663 0.000000 11 C 2.215242 1.322381 5.802419 11.828403 2.082995 12 C 2.447473 3.601515 3.330016 10.004797 3.473956 13 C 3.207065 4.407288 2.986695 10.046592 4.215799 14 C 4.649059 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149659 10.342604 6.713839 16 C 4.969039 6.487230 1.306935 8.894886 6.191883 17 C 6.459079 8.140170 2.311142 7.761823 7.729003 18 C 5.744223 7.660537 1.378913 6.863047 7.061682 19 C 8.941313 11.189117 6.481599 1.169066 10.067376 20 C 6.237573 8.344117 2.458081 5.399325 7.546451 21 C 7.286043 9.360431 3.740119 4.834658 8.561285 22 C 8.038987 10.194138 4.881402 3.513951 9.270707 23 C 7.881968 10.123270 5.089520 2.593180 9.077236 24 C 6.922372 9.191459 4.239567 3.515748 8.125019 25 C 6.039188 8.263497 2.856005 4.837378 7.312742 26 C 3.643245 4.128039 4.446670 11.409488 4.248030 27 C 3.952118 4.385782 5.226628 11.642113 4.357477 28 C 4.918926 4.777875 6.574988 12.974511 5.004460 29 C 5.552608 4.951067 7.235638 14.029523 5.518917 30 C 5.332183 4.711061 6.699508 13.846435 5.424418 31 C 4.435198 4.291556 5.366327 12.599316 4.814525 32 H 2.100168 2.148739 6.885949 10.973613 1.081388 33 H 3.241929 2.153459 6.144767 12.585956 3.145405 34 H 3.443892 5.363328 2.010191 8.228215 4.680081 35 H 5.082798 5.897934 3.324712 10.952835 6.025154 36 H 7.347322 9.004028 3.354551 7.716393 8.599035 37 H 7.700598 9.645750 4.088898 5.638206 8.961930 38 H 8.930879 11.043920 5.844187 3.493940 10.136593 39 H 7.083647 9.357090 4.875633 3.497669 8.213506 40 H 5.453520 7.657762 2.495829 5.652341 6.713956 41 H 3.856477 4.717923 4.988227 10.872139 4.372494 42 H 6.461341 5.622914 8.310417 15.045032 6.277031 43 H 6.113332 5.232332 7.451140 14.734224 6.123191 44 H 3.296974 3.924173 3.825354 10.739000 4.120956 45 H 2.625371 4.224163 2.732718 9.029410 3.830986 46 H 5.624530 7.047694 2.957850 9.607869 6.689420 47 H 6.661498 7.842824 3.453826 10.519047 7.715660 48 H 5.895607 6.772261 4.157422 11.301405 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500155 2.483934 17 C 7.100248 4.665226 4.790985 3.907863 4.701207 18 C 6.752527 4.300295 4.268138 3.664742 4.344841 19 C 10.824858 8.918109 8.954648 8.915427 9.236511 20 C 7.604730 5.292656 5.291704 4.925258 5.461591 21 C 8.635643 6.386922 6.566386 6.147953 6.742718 22 C 9.596796 7.465777 7.634573 7.344875 7.855236 23 C 9.653681 7.627992 7.656015 7.542656 7.914032 24 C 8.744908 6.740534 6.597702 6.588672 6.859730 25 C 7.683106 5.526185 5.331794 5.225053 5.556332 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883237 3.605630 2.533142 3.606132 3.647277 28 C 4.445686 4.741536 3.805401 4.755037 4.661642 29 C 4.505434 5.089123 4.347359 5.119208 5.140530 30 C 3.956284 4.385211 3.843009 4.429215 4.714279 31 C 3.284798 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888662 34 H 4.666404 2.635005 1.925440 2.499081 3.044800 35 H 4.665938 2.759870 2.164427 1.094640 2.151881 36 H 7.970111 5.605945 5.843114 4.944191 5.711594 37 H 8.835378 6.575815 6.874485 6.320231 7.015886 38 H 10.448271 8.352275 8.609773 8.280079 8.829041 39 H 9.027945 7.177378 6.926027 7.062039 7.208186 40 H 7.096719 4.991541 4.581048 4.591885 4.798158 41 H 4.367044 3.856999 2.731054 3.843269 3.763802 42 H 5.321656 6.136786 5.430822 6.169834 6.107950 43 H 4.457036 5.054903 4.690579 5.111397 5.450629 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693982 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714599 1.404093 22 C 5.977690 4.391884 3.769425 2.450899 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806147 24 C 5.537403 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212166 5.755862 10.343487 6.781645 27 C 4.873576 7.236566 6.587199 10.638896 7.431944 28 C 6.124172 8.520644 7.937114 11.989095 8.813137 29 C 6.565298 8.951099 8.559979 13.004777 9.582454 30 C 5.851571 8.152260 7.944985 12.773381 9.095205 31 C 4.507567 6.787437 6.584073 11.507728 7.753432 32 H 7.057047 8.507910 7.740651 10.170742 8.059788 33 H 5.518748 7.246703 7.083315 11.545643 8.085257 34 H 2.499448 4.261479 3.254188 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601568 2.937629 37 H 4.833329 2.705002 2.725786 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631603 2.673853 3.409480 40 H 3.770204 4.055316 2.686400 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912353 7.000302 42 H 7.629593 10.017276 9.638269 14.034359 10.657041 43 H 6.491892 8.693153 8.630864 13.643546 9.852467 44 H 3.087393 4.704216 4.657572 9.628750 5.810781 45 H 2.635487 3.934290 3.485104 7.940275 4.364390 46 H 2.767035 4.827865 4.182986 8.539181 5.062359 47 H 2.709160 4.544881 4.408954 9.405562 5.572302 48 H 3.437284 5.731459 5.399260 10.211816 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076065 9.126251 9.080035 7.953350 6.729250 27 C 8.786544 9.710289 9.469291 8.228960 7.124393 28 C 10.167529 11.096465 10.839082 9.581545 8.497249 29 C 10.895243 11.921837 11.793653 10.595612 9.433060 30 C 10.339415 11.460216 11.492283 10.391080 9.145835 31 C 8.975847 10.115790 10.201884 9.148840 7.875293 32 H 9.038102 9.613052 9.299428 8.348140 7.687469 33 H 9.095381 10.151501 10.316424 9.440591 8.298575 34 H 5.222339 6.105611 5.921185 4.764071 3.572305 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146581 1.084731 2.158726 3.409065 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376252 9.187213 8.812776 7.516661 6.511047 42 H 11.975129 12.993441 12.840454 11.623783 10.480671 43 H 11.045305 12.216956 12.334992 11.284165 10.008605 44 H 6.800201 7.975524 8.298643 7.513060 6.253808 45 H 5.387977 6.442662 6.650919 5.853923 4.671859 46 H 6.405687 7.389112 7.279691 6.133618 4.911920 47 H 6.747354 7.898613 8.070650 7.123014 5.823595 48 H 7.807943 8.906283 8.912278 7.802884 6.527036 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393701 1.385019 32 H 5.137270 5.033450 5.599907 6.218223 6.294824 33 H 3.331190 4.159327 4.558574 4.299045 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001686 4.064697 36 H 7.256385 8.307047 9.583873 9.977578 9.129078 37 H 8.385501 9.232232 10.594553 11.206644 10.528681 38 H 10.114414 10.744326 12.131002 12.924276 12.415009 39 H 8.172407 8.265986 9.571936 10.681425 10.616888 40 H 5.888069 6.165050 7.521650 8.513249 8.321519 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367959 3.681513 4.792437 5.532288 5.331658 47 H 4.013161 4.697799 5.624835 5.984401 5.466739 48 H 2.673779 3.133151 3.901837 4.280964 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780011 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317582 5.221537 0.000000 35 H 2.806974 7.024715 4.436370 3.509413 0.000000 36 H 7.768310 9.359244 8.087270 5.301962 5.188678 37 H 9.148133 9.514227 9.191477 5.773453 6.829423 38 H 11.056752 10.465515 10.980444 7.143301 8.951945 39 H 9.446259 8.324570 9.793602 5.017467 8.071791 40 H 7.105982 7.098505 7.729699 2.723034 5.608295 41 H 3.368773 4.893387 4.849418 3.167186 4.476708 42 H 3.388084 6.892946 5.063737 6.928185 6.006460 43 H 2.136554 7.015324 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465639 45 H 4.145731 4.700555 3.730984 2.411617 3.244075 46 H 4.338787 7.413632 6.377343 2.599427 3.061066 47 H 4.487574 8.574617 6.704549 3.878336 2.513375 48 H 3.170200 7.589855 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673302 2.456500 0.000000 39 H 6.324670 4.958388 4.304134 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448320 5.499925 42 H 11.038927 12.289243 14.000288 11.671773 9.542823 43 H 9.615557 11.148972 13.137813 11.564772 9.231445 44 H 5.563130 6.821617 8.796150 8.043343 5.808973 45 H 4.830388 5.587914 7.306130 6.369207 4.284218 46 H 5.851981 6.835933 8.407985 6.369386 4.053441 47 H 5.453079 6.920828 8.816594 7.552861 5.192772 48 H 6.739347 8.086655 9.892515 8.071561 5.697268 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699952 0.000000 45 H 4.469728 7.181296 6.132355 1.771868 0.000000 46 H 3.478382 6.493975 6.183936 4.677958 4.361587 47 H 4.837101 6.901370 6.074939 4.793385 4.918254 48 H 3.442178 5.181585 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420620 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849987519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1275 225. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000567 -0.000000386 0.000001528 2 9 -0.000001370 0.000000077 0.000001281 3 9 -0.000002757 0.000000760 -0.000000895 4 8 -0.000000469 0.000000169 -0.000000441 5 7 -0.000000480 0.000000109 -0.000000087 6 7 -0.000000258 0.000000205 -0.000000760 7 7 -0.000001027 0.000000254 -0.000000419 8 7 0.000000665 -0.000000203 0.000000288 9 7 0.000003505 -0.000000430 -0.000002129 10 6 -0.000000543 0.000000272 -0.000000872 11 6 -0.000000921 0.000000215 0.000000048 12 6 -0.000000248 0.000000037 0.000000393 13 6 -0.000000680 0.000000093 0.000000239 14 6 -0.000000446 0.000000028 0.000000727 15 6 -0.000000868 0.000000080 0.000000591 16 6 0.000000252 -0.000000192 0.000000805 17 6 0.000001420 -0.000000469 0.000001071 18 6 0.000001268 -0.000000372 0.000000423 19 6 0.000003552 -0.000000728 -0.000001240 20 6 0.000001746 -0.000000375 -0.000000146 21 6 0.000002360 -0.000000497 -0.000000088 22 6 0.000002664 -0.000000496 -0.000000368 23 6 0.000002591 -0.000000364 -0.000001236 24 6 0.000002089 -0.000000228 -0.000001512 25 6 0.000001441 -0.000000151 -0.000000801 26 6 -0.000001385 0.000000308 0.000000211 27 6 -0.000001747 0.000000462 -0.000000376 28 6 -0.000002383 0.000000617 -0.000000373 29 6 -0.000002726 0.000000579 0.000000212 30 6 -0.000002377 0.000000425 0.000000751 31 6 -0.000001731 0.000000267 0.000000762 32 1 -0.000000569 0.000000352 -0.000001390 33 1 -0.000001093 0.000000154 0.000000613 34 1 -0.000000018 0.000000079 -0.000000407 35 1 -0.000000667 -0.000000043 0.000001225 36 1 0.000001813 -0.000000620 0.000001335 37 1 0.000002615 -0.000000681 0.000000529 38 1 0.000003421 -0.000000730 -0.000000299 39 1 0.000001932 -0.000000176 -0.000001759 40 1 0.000001059 -0.000000109 -0.000000844 41 1 -0.000001493 0.000000452 -0.000000788 42 1 -0.000003253 0.000000708 0.000000172 43 1 -0.000002605 0.000000395 0.000001194 44 1 -0.000000331 -0.000000072 0.000000859 45 1 0.000000254 -0.000000110 0.000000204 46 1 -0.000000683 0.000000125 0.000000131 47 1 -0.000000717 0.000000005 0.000000993 48 1 -0.000001370 0.000000205 0.000000645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003552 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000494 RMS 0.000000044 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 Trust test= 0.00D+00 RLast= 1.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.18320344D-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= 1.66728372D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000322 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 -0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 -0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 -0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 -0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 -0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 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2.09860 A59 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A60 2.09317 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A61 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A62 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A63 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A64 2.08014 -0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A67 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 -0.00000 0.00000 0.00000 0.00000 2.10015 A77 2.12065 -0.00000 0.00000 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-1.02049 -0.00000 0.00000 -0.00000 -0.00000 -1.02049 D48 0.01566 -0.00000 0.00000 -0.00000 -0.00000 0.01566 D49 -3.09956 -0.00000 0.00000 -0.00000 -0.00000 -3.09956 D50 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 D51 -1.01524 -0.00000 0.00000 -0.00000 -0.00000 -1.01524 D52 -2.07864 -0.00000 0.00000 -0.00000 -0.00000 -2.07864 D53 1.08932 -0.00000 0.00000 -0.00000 -0.00000 1.08932 D54 1.02079 -0.00000 0.00000 0.00000 0.00000 1.02079 D55 3.11785 -0.00000 0.00000 0.00000 0.00000 3.11785 D56 -1.07039 -0.00000 0.00000 0.00000 0.00000 -1.07039 D57 -1.11987 0.00000 0.00000 0.00000 0.00000 -1.11987 D58 0.97719 0.00000 0.00000 0.00000 0.00000 0.97719 D59 3.07214 0.00000 0.00000 0.00000 0.00000 3.07214 D60 3.09148 -0.00000 0.00000 0.00000 0.00000 3.09148 D61 -1.09465 -0.00000 0.00000 0.00000 0.00000 -1.09465 D62 1.00030 0.00000 0.00000 0.00000 0.00000 1.00030 D63 2.27947 -0.00000 0.00000 -0.00000 -0.00000 2.27946 D64 -0.86686 -0.00000 0.00000 -0.00000 -0.00000 -0.86686 D65 -1.85463 0.00000 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0.00000 0.00000 0.00313 D84 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D85 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D86 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D87 -3.12735 -0.00000 0.00000 -0.00000 -0.00000 -3.12735 D88 0.00890 -0.00000 0.00000 -0.00000 -0.00000 0.00890 D89 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00416 0.00000 0.00000 0.00000 0.00000 0.00416 D92 -3.13587 0.00000 0.00000 0.00000 0.00000 -3.13587 D93 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D94 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D95 -0.00182 -0.00000 0.00000 -0.00000 -0.00000 -0.00182 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D100 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00433 D101 -3.12288 0.00000 0.00000 0.00000 0.00000 -3.12288 D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 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 0.000003 0.000004 YES Predicted change in Energy=-8.563641D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119137 6.732517 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389831 9.349992 -0.061224 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092981 11.284485 4.951488 6 7 0 2.380359 11.051876 5.318092 7 7 0 2.220248 12.969415 4.100023 8 7 0 -0.463667 7.306941 6.529714 9 7 0 3.539811 3.964048 12.103400 10 6 0 3.003849 12.093693 4.783389 11 6 0 1.024064 12.419381 4.223703 12 6 0 0.045829 10.324108 5.215891 13 6 0 0.056652 9.131727 4.223251 14 6 0 -1.257235 8.303654 4.407638 15 6 0 -1.270196 7.079252 3.493595 16 6 0 -1.411893 7.883538 5.839437 17 6 0 -2.157584 7.392680 8.099641 18 6 0 -0.862688 7.023907 7.818929 19 6 0 2.790180 4.486665 11.374264 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238645 6.219873 10.101288 22 6 0 0.645795 5.601358 10.966849 23 6 0 1.875802 5.122804 10.486941 24 6 0 2.198797 5.276642 9.130309 25 6 0 1.304631 5.896007 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251477 1.988599 28 6 0 1.342942 9.736414 0.693252 29 6 0 0.407538 10.602375 0.147272 30 6 0 -0.664469 10.996173 0.941095 31 6 0 -0.760945 10.509900 2.234351 32 1 0 4.070346 12.227338 4.902231 33 1 0 0.090703 12.798654 3.829354 34 1 0 1.032282 7.882797 5.316704 35 1 0 -2.099170 8.953715 4.149173 36 1 0 -2.714832 7.264417 9.016371 37 1 0 -1.179099 6.595645 10.492201 38 1 0 0.396907 5.487937 12.016531 39 1 0 3.148572 4.907455 8.758163 40 1 0 1.552448 6.009480 7.223281 41 1 0 1.997059 8.581106 2.381976 42 1 0 0.521072 10.960453 -0.869283 43 1 0 -1.421841 11.678351 0.572184 44 1 0 -0.907442 10.855146 5.170800 45 1 0 0.181780 9.945581 6.231837 46 1 0 -0.407543 6.442086 3.701685 47 1 0 -2.179268 6.492772 3.644795 48 1 0 -1.228696 7.381413 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806425 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791635 0.000000 5 N 5.390532 3.511874 5.527329 3.005355 0.000000 6 N 6.195254 4.786571 5.642122 3.102068 1.358620 7 N 7.521483 4.639832 5.517694 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353236 9.107035 10.522624 10 C 7.371358 5.257156 5.601355 4.200872 2.081944 11 C 6.333113 3.419198 5.444912 4.108493 1.349967 12 C 3.972754 2.954429 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767843 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972287 4.316165 17 C 1.712778 6.225656 9.545144 5.027331 5.968516 18 C 2.547732 6.283744 8.836649 4.141415 5.495396 19 C 8.185857 11.530427 12.433125 8.066907 9.504887 20 C 3.980545 7.573195 9.575704 4.831141 6.284407 21 C 4.689027 8.672846 10.953683 6.185117 7.344655 22 C 6.064040 9.901534 11.777619 7.072149 8.287489 23 C 6.766773 10.173407 11.375285 6.857110 8.319876 24 C 6.303004 9.258990 10.055493 5.665710 7.401320 25 C 4.991266 7.934451 9.086663 4.519700 6.333492 26 C 5.212538 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550395 4.080994 1.347045 4.027776 4.537795 29 C 7.772227 3.622122 2.354022 4.941210 4.900571 30 C 6.839015 2.350311 3.611551 4.792170 4.388053 31 C 5.521169 1.361283 4.067239 3.678920 3.379328 32 H 8.287191 6.308311 5.978222 4.876678 3.123476 33 H 6.261987 2.781403 5.684703 4.652532 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316082 6.167301 3.358816 4.033116 36 H 2.444855 7.112510 10.621202 6.089028 6.869035 37 H 4.402769 8.686782 11.475995 6.703902 7.605726 38 H 6.756448 10.767656 12.835863 8.107757 9.165114 39 H 7.133432 9.701815 9.904212 5.828866 7.706020 40 H 4.942601 7.310854 8.057558 3.620668 5.761755 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803281 4.510668 2.595920 5.984756 5.857769 43 H 7.264573 2.562312 4.511242 5.760903 5.065350 44 H 3.722412 2.353769 6.364870 3.362122 2.057698 45 H 3.608894 3.924613 6.695732 2.604274 2.064520 46 H 4.261738 4.762671 5.517309 2.577104 5.221341 47 H 3.561548 4.510442 6.540256 3.914635 5.947737 48 H 4.657979 3.647268 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880386 12.119898 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952668 0.000000 11 C 2.215242 1.322381 5.802420 11.828409 2.082996 12 C 2.447473 3.601515 3.330018 10.004801 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149659 10.342601 6.713839 16 C 4.969038 6.487230 1.306935 8.894886 6.191883 17 C 6.459076 8.140168 2.311142 7.761824 7.729000 18 C 5.744221 7.660537 1.378913 6.863048 7.061681 19 C 8.941318 11.189122 6.481600 1.169066 10.067380 20 C 6.237573 8.344118 2.458080 5.399326 7.546451 21 C 7.286041 9.360430 3.740119 4.834659 8.561283 22 C 8.038987 10.194139 4.881402 3.513952 9.270706 23 C 7.881971 10.123273 5.089519 2.593180 9.077239 24 C 6.922376 9.191463 4.239566 3.515749 8.125023 25 C 6.039191 8.263500 2.856004 4.837379 7.312745 26 C 3.643246 4.128038 4.446670 11.409489 4.248030 27 C 3.952118 4.385779 5.226628 11.642112 4.357475 28 C 4.918926 4.777871 6.574988 12.974510 5.004458 29 C 5.552608 4.951064 7.235638 14.029523 5.518917 30 C 5.332184 4.711061 6.699509 13.846436 5.424420 31 C 4.435200 4.291557 5.366327 12.599318 4.814527 32 H 2.100168 2.148739 6.885948 10.973616 1.081388 33 H 3.241929 2.153459 6.144769 12.585962 3.145405 34 H 3.443890 5.363326 2.010190 8.228215 4.680080 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347318 9.004026 3.354551 7.716394 8.599031 37 H 7.700594 9.645748 4.088898 5.638207 8.961926 38 H 8.930878 11.043921 5.844187 3.493942 10.136592 39 H 7.083654 9.357097 4.875632 3.497669 8.213512 40 H 5.453525 7.657767 2.495828 5.652341 6.713961 41 H 3.856476 4.717919 4.988226 10.872138 4.372491 42 H 6.461341 5.622911 8.310417 15.045031 6.277031 43 H 6.113334 5.232333 7.451141 14.734226 6.123193 44 H 3.296974 3.924174 3.825356 10.739006 4.120956 45 H 2.625370 4.224163 2.732720 9.029416 3.830986 46 H 5.624530 7.047693 2.957849 9.607866 6.689420 47 H 6.661498 7.842823 3.453826 10.519044 7.715660 48 H 5.895607 6.772260 4.157422 11.301403 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396143 2.910351 2.515285 1.500156 2.483934 17 C 7.100247 4.665224 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664741 4.344841 19 C 10.824863 8.918114 8.954650 8.915428 9.236509 20 C 7.604732 5.292657 5.291704 4.925257 5.461590 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596799 7.465778 7.634573 7.344874 7.855235 23 C 9.653685 7.627996 7.656016 7.542655 7.914030 24 C 8.744913 6.740538 6.597703 6.588671 6.859727 25 C 7.683110 5.526188 5.331795 5.225052 5.556329 26 C 3.246000 2.521869 1.519405 2.531645 3.014471 27 C 3.883233 3.605629 2.533142 3.606133 3.647279 28 C 4.445682 4.741535 3.805401 4.755038 4.661643 29 C 4.505431 5.089122 4.347359 5.119209 5.140531 30 C 3.956283 4.385210 3.843009 4.429215 4.714279 31 C 3.284798 3.094347 2.554124 3.136399 3.689766 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728253 5.888662 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970110 5.605944 5.843113 4.944191 5.711595 37 H 8.835378 6.575814 6.874484 6.320230 7.015887 38 H 10.448273 8.352276 8.609773 8.280079 8.829040 39 H 9.027951 7.177384 6.926029 7.062038 7.208182 40 H 7.096724 4.991546 4.581049 4.591884 4.798155 41 H 4.367040 3.856997 2.731054 3.843269 3.763803 42 H 5.321652 6.136785 5.430822 6.169834 6.107951 43 H 4.457036 5.054903 4.690579 5.111397 5.450629 44 H 2.659800 1.092136 2.190320 2.686054 4.147527 45 H 3.295714 1.092663 2.170814 2.845064 4.221617 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798579 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269872 1.424115 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873577 7.236566 6.587199 10.638896 7.431943 28 C 6.124172 8.520644 7.937114 11.989094 8.813136 29 C 6.565299 8.951099 8.559978 13.004777 9.582454 30 C 5.851572 8.152260 7.944985 12.773382 9.095205 31 C 4.507567 6.787436 6.584073 11.507730 7.753433 32 H 7.057046 8.507906 7.740649 10.170745 8.059787 33 H 5.518749 7.246703 7.083316 11.545649 8.085259 34 H 2.499447 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937629 37 H 4.833329 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672603 3.409497 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912352 7.000300 42 H 7.629593 10.017276 9.638269 14.034359 10.657041 43 H 6.491892 8.693153 8.630864 13.643548 9.852467 44 H 3.087394 4.704216 4.657573 9.628755 5.810784 45 H 2.635487 3.934288 3.485104 7.940281 4.364392 46 H 2.767035 4.827866 4.182986 8.539178 5.062358 47 H 2.709160 4.544882 4.408955 9.405559 5.572301 48 H 3.437284 5.731460 5.399260 10.211814 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413604 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953350 6.729250 27 C 8.786543 9.710288 9.469290 8.228960 7.124393 28 C 10.167528 11.096464 10.839081 9.581544 8.497248 29 C 10.895242 11.921837 11.793652 10.595612 9.433059 30 C 10.339415 11.460216 11.492284 10.391080 9.145835 31 C 8.975847 10.115791 10.201886 9.148841 7.875293 32 H 9.038099 9.613051 9.299430 8.348144 7.687471 33 H 9.095383 10.151504 10.316429 9.440596 8.298579 34 H 5.222337 6.105610 5.921185 4.764072 3.572305 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898209 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873356 3.397385 2.142796 1.084555 41 H 8.376250 9.187211 8.812775 7.516660 6.511046 42 H 11.975128 12.993440 12.840454 11.623782 10.480671 43 H 11.045305 12.216957 12.334993 11.284166 10.008605 44 H 6.800203 7.975527 8.298647 7.513065 6.253812 45 H 5.387978 6.442664 6.650924 5.853929 4.671863 46 H 6.405686 7.389110 7.279688 6.133614 4.911917 47 H 6.747354 7.898612 8.070647 7.123011 5.823592 48 H 7.807942 8.906282 8.912276 7.802881 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446142 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393701 1.385019 32 H 5.137271 5.033449 5.599906 6.218224 6.294826 33 H 3.331188 4.159323 4.558569 4.299041 3.487299 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991331 4.940055 5.001688 4.064698 36 H 7.256385 8.307046 9.583872 9.977578 9.129078 37 H 8.385500 9.232230 10.594552 11.206644 10.528680 38 H 10.114413 10.744325 12.131001 12.924275 12.415009 39 H 8.172408 8.265986 9.571935 10.681425 10.616889 40 H 5.888070 6.165050 7.521650 8.513249 8.321519 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662859 6.124074 5.460021 46 H 3.367959 3.681515 4.792439 5.532288 5.331658 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673779 3.133153 3.901839 4.280965 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780013 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317580 5.221536 0.000000 35 H 2.806974 7.024716 4.436371 3.509413 0.000000 36 H 7.768309 9.359239 8.087271 5.301961 5.188678 37 H 9.148133 9.514221 9.191477 5.773451 6.829423 38 H 11.056753 10.465512 10.980447 7.143300 8.951946 39 H 9.446261 8.324576 9.793608 5.017468 8.071790 40 H 7.105983 7.098509 7.729704 2.723036 5.608294 41 H 3.368773 4.893385 4.849413 3.167185 4.476708 42 H 3.388084 6.892947 5.063733 6.928185 6.006461 43 H 2.136554 7.015327 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563785 3.552278 2.465639 45 H 4.145731 4.700554 3.730985 2.411618 3.244075 46 H 4.338787 7.413632 6.377343 2.599429 3.061066 47 H 4.487573 8.574617 6.704549 3.878337 2.513375 48 H 3.170199 7.589856 5.745139 3.689991 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933409 10.244649 7.448319 5.499925 42 H 11.038927 12.289242 14.000288 11.671772 9.542823 43 H 9.615557 11.148972 13.137814 11.564773 9.231446 44 H 5.563130 6.821617 8.796153 8.043349 5.808978 45 H 4.830386 5.587912 7.306131 6.369214 4.284224 46 H 5.851982 6.835933 8.407984 6.369381 4.053437 47 H 5.453081 6.920830 8.816594 7.552856 5.192767 48 H 6.739347 8.086655 9.892514 8.071557 5.697264 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478383 6.493976 6.183935 4.677959 4.361588 47 H 4.837102 6.901371 6.074938 4.793385 4.918254 48 H 3.442180 5.181587 4.690901 4.427827 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850042838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2008. Iteration 1 A*A^-1 deviation from orthogonality is 3.98D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2008. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2780 2665. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000674 -0.000000366 0.000001483 2 9 -0.000001447 0.000000153 0.000001354 3 9 -0.000002747 0.000000776 -0.000000896 4 8 -0.000000474 0.000000187 -0.000000427 5 7 -0.000000469 0.000000074 -0.000000021 6 7 -0.000000270 0.000000196 -0.000000703 7 7 -0.000000912 0.000000323 -0.000000412 8 7 0.000000641 -0.000000227 0.000000346 9 7 0.000003574 -0.000000489 -0.000002034 10 6 -0.000000644 0.000000292 -0.000000928 11 6 -0.000000890 0.000000138 0.000000144 12 6 -0.000000248 -0.000000012 0.000000265 13 6 -0.000000589 0.000000140 0.000000136 14 6 -0.000000515 -0.000000022 0.000000722 15 6 -0.000000820 0.000000099 0.000000632 16 6 0.000000115 -0.000000120 0.000000720 17 6 0.000001316 -0.000000477 0.000001050 18 6 0.000001345 -0.000000368 0.000000409 19 6 0.000003007 -0.000000336 -0.000001810 20 6 0.000001787 -0.000000386 -0.000000115 21 6 0.000002471 -0.000000587 0.000000077 22 6 0.000003044 -0.000000638 -0.000000522 23 6 0.000002727 -0.000000440 -0.000001107 24 6 0.000001958 -0.000000258 -0.000001124 25 6 0.000001640 -0.000000296 -0.000000698 26 6 -0.000001350 0.000000233 0.000000201 27 6 -0.000001746 0.000000459 -0.000000357 28 6 -0.000002421 0.000000582 -0.000000327 29 6 -0.000002738 0.000000587 0.000000195 30 6 -0.000002366 0.000000421 0.000000714 31 6 -0.000001631 0.000000229 0.000000711 32 1 -0.000000572 0.000000345 -0.000001419 33 1 -0.000001169 0.000000179 0.000000552 34 1 -0.000000028 0.000000062 -0.000000405 35 1 -0.000000675 -0.000000047 0.000001228 36 1 0.000001803 -0.000000632 0.000001373 37 1 0.000002553 -0.000000657 0.000000530 38 1 0.000003403 -0.000000707 -0.000000392 39 1 0.000001847 -0.000000127 -0.000001750 40 1 0.000001042 -0.000000097 -0.000000863 41 1 -0.000001504 0.000000483 -0.000000811 42 1 -0.000003255 0.000000709 0.000000182 43 1 -0.000002619 0.000000406 0.000001199 44 1 -0.000000320 -0.000000056 0.000000858 45 1 0.000000273 -0.000000089 0.000000272 46 1 -0.000000691 0.000000143 0.000000137 47 1 -0.000000733 0.000000002 0.000001001 48 1 -0.000001375 0.000000214 0.000000629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003574 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000030 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 Trust test= 0.00D+00 RLast= 8.37D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-6.24607745D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000251 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 -0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 -0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 0.00000 0.00000 -0.00000 -0.00000 1.92616 A23 1.86419 0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 -0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 -0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 -0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 -0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 -0.00000 0.00000 -0.00000 -0.00000 1.98707 A40 2.13953 -0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 0.00000 0.00000 0.00000 0.00000 2.15658 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 -0.00000 0.00000 -0.00000 -0.00000 2.10245 A44 2.24841 -0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 -0.00000 0.00000 -0.00000 -0.00000 2.09630 A58 2.09860 -0.00000 0.00000 0.00000 0.00000 2.09860 A59 2.08828 0.00000 0.00000 0.00000 0.00000 2.08829 A60 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 -0.00000 0.00000 -0.00000 -0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A68 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A77 2.12065 -0.00000 0.00000 0.00000 0.00000 2.12065 A78 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A79 2.12053 0.00000 0.00000 0.00000 0.00000 2.12053 A80 2.08295 0.00000 0.00000 -0.00000 -0.00000 2.08295 A81 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A82 2.05418 -0.00000 0.00000 -0.00000 -0.00000 2.05418 A83 2.15122 0.00000 0.00000 0.00000 0.00000 2.15122 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12077 -0.00000 0.00000 -0.00000 -0.00000 -3.12078 D5 1.21597 -0.00000 0.00000 0.00000 0.00000 1.21597 D6 -0.88240 0.00000 0.00000 0.00000 0.00000 -0.88239 D7 -2.97685 0.00000 0.00000 0.00000 0.00000 -2.97685 D8 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D9 3.04117 -0.00000 0.00000 -0.00000 -0.00000 3.04117 D10 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D11 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3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 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 0.000003 0.000004 YES Predicted change in Energy=-5.125846D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119136 6.732516 2 9 0 -1.803772 10.940495 2.996054 3 9 0 2.389827 9.349991 -0.061227 4 8 0 1.184742 8.320881 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051874 5.318091 7 7 0 2.220249 12.969415 4.100025 8 7 0 -0.463667 7.306940 6.529713 9 7 0 3.539811 3.964054 12.103403 10 6 0 3.003850 12.093691 4.783389 11 6 0 1.024065 12.419381 4.223706 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270196 7.079252 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157585 7.392678 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790180 4.486670 11.374266 20 6 0 0.071712 6.376192 8.740875 21 6 0 -0.238646 6.219871 10.101287 22 6 0 0.645794 5.601358 10.966849 23 6 0 1.875802 5.122807 10.486941 24 6 0 2.198798 5.276645 9.130310 25 6 0 1.304632 5.896009 8.273030 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243578 9.251476 1.988597 28 6 0 1.342939 9.736413 0.693250 29 6 0 0.407536 10.602376 0.147272 30 6 0 -0.664469 10.996175 0.941097 31 6 0 -0.760944 10.509901 2.234352 32 1 0 4.070347 12.227336 4.902230 33 1 0 0.090703 12.798654 3.829358 34 1 0 1.032281 7.882794 5.316702 35 1 0 -2.099169 8.953715 4.149173 36 1 0 -2.714833 7.264416 9.016370 37 1 0 -1.179102 6.595642 10.492200 38 1 0 0.396905 5.487936 12.016530 39 1 0 3.148574 4.907460 8.758166 40 1 0 1.552450 6.009483 7.223282 41 1 0 1.997058 8.581104 2.381973 42 1 0 0.521070 10.960455 -0.869283 43 1 0 -1.421841 11.678355 0.572187 44 1 0 -0.907440 10.855145 5.170801 45 1 0 0.181783 9.945578 6.231837 46 1 0 -0.407544 6.442086 3.701685 47 1 0 -2.179268 6.492772 3.644794 48 1 0 -1.228696 7.381413 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390532 3.511872 5.527331 3.005356 0.000000 6 N 6.195255 4.786568 5.642123 3.102068 1.358620 7 N 7.521482 4.639829 5.517699 4.776116 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655766 13.353239 9.107035 10.522619 10 C 7.371359 5.257153 5.601358 4.200873 2.081944 11 C 6.333112 3.419195 5.444916 4.108494 1.349967 12 C 3.972754 2.954428 5.855868 2.424920 1.445254 13 C 4.000770 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767843 3.929561 5.584691 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972288 4.316165 17 C 1.712778 6.225655 9.545144 5.027332 5.968516 18 C 2.547732 6.283743 8.836650 4.141416 5.495396 19 C 8.185856 11.530425 12.433128 8.066907 9.504883 20 C 3.980545 7.573195 9.575706 4.831142 6.284406 21 C 4.689027 8.672846 10.953685 6.185118 7.344654 22 C 6.064040 9.901532 11.777621 7.072150 8.287487 23 C 6.766773 10.173405 11.375287 6.857110 8.319873 24 C 6.303004 9.258989 10.055496 5.665710 7.401316 25 C 4.991267 7.934450 9.086665 4.519700 6.333489 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027777 4.537797 29 C 7.772226 3.622122 2.354021 4.941210 4.900573 30 C 6.839014 2.350311 3.611551 4.792171 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287192 6.308308 5.978224 4.876679 3.123476 33 H 6.261986 2.781400 5.684707 4.652533 2.134586 34 H 4.176944 4.772646 5.737396 0.973540 3.421776 35 H 2.827727 2.316083 6.167300 3.358816 4.033116 36 H 2.444855 7.112510 10.621202 6.089029 6.869035 37 H 4.402769 8.686781 11.475997 6.703904 7.605726 38 H 6.756448 10.767654 12.835865 8.107758 9.165112 39 H 7.133432 9.701813 9.904214 5.828865 7.706014 40 H 4.942602 7.310853 8.057560 3.620667 5.761751 41 H 6.559473 4.515544 2.591270 2.246993 3.837711 42 H 8.803280 4.510668 2.595920 5.984756 5.857771 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722411 2.353768 6.364871 3.362122 2.057698 45 H 3.608895 3.924612 6.695733 2.604274 2.064520 46 H 4.261737 4.762673 5.517309 2.577103 5.221341 47 H 3.561547 4.510444 6.540254 3.914635 5.947737 48 H 4.657979 3.647271 4.821306 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880383 12.119893 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952664 0.000000 11 C 2.215242 1.322381 5.802419 11.828404 2.082995 12 C 2.447473 3.601515 3.330016 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149659 10.342603 6.713840 16 C 4.969039 6.487230 1.306935 8.894886 6.191883 17 C 6.459078 8.140168 2.311142 7.761823 7.729001 18 C 5.744222 7.660536 1.378913 6.863047 7.061681 19 C 8.941314 11.189118 6.481599 1.169066 10.067377 20 C 6.237572 8.344117 2.458080 5.399325 7.546451 21 C 7.286042 9.360430 3.740119 4.834658 8.561284 22 C 8.038987 10.194137 4.881402 3.513951 9.270706 23 C 7.881968 10.123270 5.089519 2.593180 9.077237 24 C 6.922373 9.191459 4.239566 3.515749 8.125020 25 C 6.039189 8.263498 2.856004 4.837378 7.312742 26 C 3.643246 4.128039 4.446671 11.409489 4.248030 27 C 3.952119 4.385782 5.226629 11.642114 4.357477 28 C 4.918927 4.777875 6.574989 12.974512 5.004460 29 C 5.552609 4.951067 7.235638 14.029524 5.518918 30 C 5.332183 4.711062 6.699509 13.846436 5.424419 31 C 4.435198 4.291556 5.366327 12.599317 4.814526 32 H 2.100168 2.148739 6.885949 10.973613 1.081388 33 H 3.241929 2.153459 6.144768 12.585957 3.145405 34 H 3.443891 5.363327 2.010191 8.228216 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025154 36 H 7.347320 9.004026 3.354551 7.716394 8.599032 37 H 7.700596 9.645749 4.088898 5.638206 8.961928 38 H 8.930878 11.043920 5.844187 3.493940 10.136592 39 H 7.083649 9.357092 4.875633 3.497669 8.213507 40 H 5.453522 7.657763 2.495829 5.652341 6.713958 41 H 3.856478 4.717922 4.988227 10.872140 4.372494 42 H 6.461341 5.622914 8.310417 15.045033 6.277032 43 H 6.113333 5.232332 7.451140 14.734225 6.123192 44 H 3.296974 3.924174 3.825354 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047694 2.957849 9.607867 6.689420 47 H 6.661498 7.842824 3.453826 10.519046 7.715660 48 H 5.895607 6.772261 4.157422 11.301404 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100246 4.665224 4.790985 3.907863 4.701208 18 C 6.752526 4.300294 4.268138 3.664742 4.344841 19 C 10.824859 8.918110 8.954649 8.915428 9.236510 20 C 7.604730 5.292656 5.291704 4.925258 5.461591 21 C 8.635642 6.386921 6.566386 6.147953 6.742717 22 C 9.596796 7.465777 7.634574 7.344875 7.855236 23 C 9.653681 7.627993 7.656015 7.542655 7.914031 24 C 8.744909 6.740535 6.597702 6.588671 6.859729 25 C 7.683107 5.526185 5.331795 5.225053 5.556331 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883236 3.605629 2.533142 3.606132 3.647278 28 C 4.445685 4.741535 3.805401 4.755037 4.661642 29 C 4.505434 5.089123 4.347359 5.119209 5.140531 30 C 3.956284 4.385211 3.843009 4.429215 4.714280 31 C 3.284798 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888662 34 H 4.666404 2.635005 1.925440 2.499081 3.044800 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605944 5.843114 4.944191 5.711594 37 H 8.835377 6.575815 6.874485 6.320231 7.015886 38 H 10.448271 8.352274 8.609773 8.280079 8.829041 39 H 9.027946 7.177380 6.926028 7.062038 7.208185 40 H 7.096720 4.991542 4.581048 4.591885 4.798157 41 H 4.367044 3.856998 2.731054 3.843269 3.763802 42 H 5.321655 6.136786 5.430822 6.169834 6.107951 43 H 4.457036 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700907 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806148 24 C 5.537403 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638897 7.431944 28 C 6.124172 8.520644 7.937114 11.989095 8.813137 29 C 6.565298 8.951099 8.559979 13.004778 9.582454 30 C 5.851571 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507729 7.753432 32 H 7.057046 8.507908 7.740650 10.170742 8.059787 33 H 5.518748 7.246702 7.083314 11.545644 8.085257 34 H 2.499448 4.261479 3.254188 7.163654 3.862319 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833330 2.705002 2.725786 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912354 7.000302 42 H 7.629593 10.017276 9.638269 14.034359 10.657042 43 H 6.491892 8.693152 8.630864 13.643547 9.852467 44 H 3.087393 4.704214 4.657571 9.628751 5.810782 45 H 2.635487 3.934289 3.485104 7.940276 4.364390 46 H 2.767035 4.827865 4.182986 8.539180 5.062358 47 H 2.709160 4.544882 4.408954 9.405561 5.572301 48 H 3.437284 5.731459 5.399260 10.211815 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729250 27 C 8.786544 9.710289 9.469291 8.228961 7.124394 28 C 10.167529 11.096465 10.839082 9.581546 8.497249 29 C 10.895243 11.921837 11.793653 10.595613 9.433060 30 C 10.339415 11.460216 11.492284 10.391080 9.145835 31 C 8.975847 10.115790 10.201885 9.148841 7.875293 32 H 9.038100 9.613052 9.299428 8.348141 7.687469 33 H 9.095381 10.151501 10.316425 9.440592 8.298576 34 H 5.222339 6.105611 5.921185 4.764072 3.572305 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142796 1.084555 41 H 8.376252 9.187214 8.812777 7.516662 6.511048 42 H 11.975129 12.993441 12.840455 11.623783 10.480672 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800201 7.975524 8.298643 7.513061 6.253808 45 H 5.387977 6.442662 6.650920 5.853924 4.671859 46 H 6.405686 7.389111 7.279689 6.133616 4.911919 47 H 6.747354 7.898612 8.070649 7.123013 5.823594 48 H 7.807942 8.906282 8.912277 7.802883 6.527034 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137270 5.033450 5.599907 6.218224 6.294825 33 H 3.331190 4.159326 4.558573 4.299044 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001686 4.064697 36 H 7.256385 8.307046 9.583872 9.977578 9.129077 37 H 8.385501 9.232232 10.594553 11.206644 10.528681 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172407 8.265987 9.571937 10.681426 10.616888 40 H 5.888069 6.165051 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162338 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367959 3.681514 4.792438 5.532289 5.331659 47 H 4.013161 4.697799 5.624835 5.984402 5.466739 48 H 2.673780 3.133151 3.901838 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317582 5.221536 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768309 9.359241 8.087269 5.301962 5.188678 37 H 9.148133 9.514225 9.191476 5.773453 6.829424 38 H 11.056752 10.465513 10.980444 7.143301 8.951946 39 H 9.446260 8.324571 9.793603 5.017467 8.071791 40 H 7.105982 7.098506 7.729701 2.723035 5.608295 41 H 3.368773 4.893387 4.849417 3.167186 4.476708 42 H 3.388084 6.892947 5.063736 6.928185 6.006460 43 H 2.136554 7.015325 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730984 2.411617 3.244076 46 H 4.338788 7.413632 6.377344 2.599427 3.061066 47 H 4.487574 8.574617 6.704550 3.878336 2.513375 48 H 3.170201 7.589855 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448321 5.499926 42 H 11.038927 12.289242 14.000289 11.671774 9.542824 43 H 9.615556 11.148971 13.137813 11.564773 9.231446 44 H 5.563128 6.821616 8.796150 8.043344 5.808974 45 H 4.830386 5.587913 7.306129 6.369209 4.284219 46 H 5.851981 6.835933 8.407984 6.369384 4.053439 47 H 5.453080 6.920829 8.816594 7.552859 5.192770 48 H 6.739347 8.086655 9.892515 8.071559 5.697266 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469728 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493977 6.183937 4.677958 4.361587 47 H 4.837101 6.901371 6.074939 4.793385 4.918254 48 H 3.442178 5.181586 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849944160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 991. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3031 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 991. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3122 1490. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000632 -0.000000409 0.000001531 2 9 -0.000001385 0.000000088 0.000001290 3 9 -0.000002738 0.000000755 -0.000000905 4 8 -0.000000470 0.000000166 -0.000000444 5 7 -0.000000455 0.000000119 -0.000000087 6 7 -0.000000268 0.000000198 -0.000000753 7 7 -0.000001003 0.000000258 -0.000000418 8 7 0.000000682 -0.000000203 0.000000277 9 7 0.000003542 -0.000000456 -0.000002090 10 6 -0.000000567 0.000000275 -0.000000879 11 6 -0.000000955 0.000000210 0.000000054 12 6 -0.000000249 0.000000036 0.000000395 13 6 -0.000000679 0.000000099 0.000000237 14 6 -0.000000442 0.000000014 0.000000703 15 6 -0.000000858 0.000000078 0.000000603 16 6 0.000000201 -0.000000167 0.000000796 17 6 0.000001371 -0.000000456 0.000001083 18 6 0.000001266 -0.000000368 0.000000419 19 6 0.000003332 -0.000000574 -0.000001463 20 6 0.000001752 -0.000000374 -0.000000158 21 6 0.000002378 -0.000000517 -0.000000025 22 6 0.000002801 -0.000000551 -0.000000414 23 6 0.000002664 -0.000000417 -0.000001150 24 6 0.000002062 -0.000000249 -0.000001366 25 6 0.000001490 -0.000000181 -0.000000782 26 6 -0.000001383 0.000000304 0.000000219 27 6 -0.000001755 0.000000463 -0.000000369 28 6 -0.000002395 0.000000620 -0.000000372 29 6 -0.000002713 0.000000569 0.000000208 30 6 -0.000002397 0.000000432 0.000000762 31 6 -0.000001705 0.000000260 0.000000745 32 1 -0.000000562 0.000000352 -0.000001391 33 1 -0.000001086 0.000000149 0.000000613 34 1 -0.000000015 0.000000079 -0.000000407 35 1 -0.000000671 -0.000000040 0.000001235 36 1 0.000001816 -0.000000626 0.000001342 37 1 0.000002600 -0.000000673 0.000000519 38 1 0.000003413 -0.000000718 -0.000000341 39 1 0.000001894 -0.000000158 -0.000001758 40 1 0.000001052 -0.000000103 -0.000000860 41 1 -0.000001489 0.000000451 -0.000000789 42 1 -0.000003254 0.000000709 0.000000171 43 1 -0.000002604 0.000000393 0.000001198 44 1 -0.000000327 -0.000000070 0.000000858 45 1 0.000000252 -0.000000109 0.000000199 46 1 -0.000000688 0.000000129 0.000000128 47 1 -0.000000717 0.000000006 0.000000993 48 1 -0.000001371 0.000000207 0.000000644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003542 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000022 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 Trust test= 0.00D+00 RLast= 6.71D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-3.73946234D-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= 1.66728371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000259 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.544107D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119137 6.732517 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389830 9.349993 -0.061224 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092981 11.284485 4.951489 6 7 0 2.380359 11.051876 5.318093 7 7 0 2.220248 12.969415 4.100023 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539811 3.964048 12.103400 10 6 0 3.003849 12.093693 4.783390 11 6 0 1.024064 12.419381 4.223704 12 6 0 0.045829 10.324108 5.215891 13 6 0 0.056652 9.131727 4.223251 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270195 7.079252 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157584 7.392680 8.099641 18 6 0 -0.862688 7.023907 7.818929 19 6 0 2.790179 4.486665 11.374264 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238645 6.219873 10.101288 22 6 0 0.645795 5.601358 10.966849 23 6 0 1.875802 5.122804 10.486940 24 6 0 2.198797 5.276642 9.130309 25 6 0 1.304631 5.896007 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251477 1.988598 28 6 0 1.342941 9.736414 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760945 10.509900 2.234351 32 1 0 4.070346 12.227338 4.902232 33 1 0 0.090703 12.798654 3.829354 34 1 0 1.032282 7.882797 5.316704 35 1 0 -2.099170 8.953714 4.149173 36 1 0 -2.714831 7.264419 9.016371 37 1 0 -1.179099 6.595646 10.492201 38 1 0 0.396907 5.487937 12.016531 39 1 0 3.148572 4.907454 8.758163 40 1 0 1.552448 6.009480 7.223281 41 1 0 1.997059 8.581106 2.381976 42 1 0 0.521072 10.960454 -0.869283 43 1 0 -1.421842 11.678351 0.572184 44 1 0 -0.907442 10.855146 5.170800 45 1 0 0.181780 9.945581 6.231837 46 1 0 -0.407543 6.442086 3.701686 47 1 0 -2.179267 6.492771 3.644795 48 1 0 -1.228695 7.381412 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791635 0.000000 5 N 5.390531 3.511874 5.527329 3.005355 0.000000 6 N 6.195253 4.786571 5.642122 3.102067 1.358620 7 N 7.521482 4.639832 5.517695 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353236 9.107035 10.522623 10 C 7.371357 5.257156 5.601356 4.200872 2.081944 11 C 6.333112 3.419198 5.444912 4.108493 1.349967 12 C 3.972753 2.954429 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972287 4.316165 17 C 1.712778 6.225655 9.545144 5.027331 5.968515 18 C 2.547732 6.283744 8.836649 4.141416 5.495396 19 C 8.185857 11.530427 12.433126 8.066908 9.504887 20 C 3.980545 7.573195 9.575704 4.831141 6.284407 21 C 4.689027 8.672846 10.953683 6.185117 7.344654 22 C 6.064040 9.901533 11.777619 7.072149 8.287488 23 C 6.766773 10.173406 11.375285 6.857110 8.319876 24 C 6.303004 9.258990 10.055494 5.665710 7.401320 25 C 4.991266 7.934451 9.086663 4.519700 6.333492 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772227 3.622122 2.354022 4.941210 4.900572 30 C 6.839015 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287191 6.308311 5.978222 4.876678 3.123476 33 H 6.261987 2.781403 5.684703 4.652532 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316082 6.167301 3.358816 4.033116 36 H 2.444855 7.112510 10.621202 6.089028 6.869034 37 H 4.402769 8.686782 11.475995 6.703902 7.605725 38 H 6.756448 10.767656 12.835863 8.107757 9.165113 39 H 7.133432 9.701815 9.904213 5.828866 7.706020 40 H 4.942601 7.310854 8.057559 3.620668 5.761755 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803281 4.510668 2.595920 5.984756 5.857769 43 H 7.264573 2.562312 4.511242 5.760903 5.065350 44 H 3.722411 2.353769 6.364870 3.362122 2.057698 45 H 3.608893 3.924613 6.695732 2.604274 2.064520 46 H 4.261738 4.762672 5.517310 2.577103 5.221341 47 H 3.561549 4.510442 6.540256 3.914635 5.947737 48 H 4.657979 3.647269 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880386 12.119897 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952667 0.000000 11 C 2.215242 1.322381 5.802420 11.828409 2.082996 12 C 2.447473 3.601515 3.330018 10.004801 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149659 10.342601 6.713839 16 C 4.969038 6.487230 1.306935 8.894886 6.191882 17 C 6.459075 8.140167 2.311142 7.761824 7.728999 18 C 5.744221 7.660536 1.378913 6.863048 7.061680 19 C 8.941317 11.189121 6.481599 1.169066 10.067380 20 C 6.237572 8.344117 2.458080 5.399326 7.546451 21 C 7.286041 9.360430 3.740119 4.834659 8.561282 22 C 8.038987 10.194138 4.881402 3.513952 9.270706 23 C 7.881970 10.123273 5.089519 2.593180 9.077239 24 C 6.922376 9.191463 4.239566 3.515749 8.125023 25 C 6.039191 8.263500 2.856004 4.837379 7.312745 26 C 3.643246 4.128039 4.446671 11.409489 4.248030 27 C 3.952118 4.385779 5.226628 11.642113 4.357476 28 C 4.918926 4.777872 6.574988 12.974511 5.004459 29 C 5.552609 4.951065 7.235638 14.029523 5.518918 30 C 5.332184 4.711062 6.699509 13.846436 5.424420 31 C 4.435200 4.291557 5.366327 12.599318 4.814527 32 H 2.100168 2.148739 6.885948 10.973616 1.081388 33 H 3.241929 2.153459 6.144769 12.585962 3.145405 34 H 3.443890 5.363325 2.010191 8.228216 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347317 9.004025 3.354551 7.716394 8.599030 37 H 7.700593 9.645747 4.088898 5.638207 8.961925 38 H 8.930877 11.043920 5.844187 3.493941 10.136591 39 H 7.083654 9.357097 4.875632 3.497669 8.213513 40 H 5.453525 7.657767 2.495828 5.652341 6.713961 41 H 3.856476 4.717919 4.988227 10.872138 4.372491 42 H 6.461341 5.622912 8.310417 15.045032 6.277032 43 H 6.113334 5.232334 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825356 10.739006 4.120956 45 H 2.625370 4.224163 2.732719 9.029416 3.830986 46 H 5.624530 7.047694 2.957848 9.607865 6.689419 47 H 6.661498 7.842824 3.453825 10.519043 7.715660 48 H 5.895608 6.772261 4.157422 11.301402 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100246 4.665224 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664741 4.344841 19 C 10.824863 8.918114 8.954650 8.915427 9.236508 20 C 7.604732 5.292657 5.291704 4.925257 5.461590 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596798 7.465778 7.634574 7.344875 7.855235 23 C 9.653685 7.627996 7.656016 7.542655 7.914030 24 C 8.744913 6.740538 6.597703 6.588671 6.859727 25 C 7.683110 5.526188 5.331795 5.225052 5.556329 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661643 29 C 4.505431 5.089122 4.347359 5.119209 5.140531 30 C 3.956284 4.385210 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728253 5.888662 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605943 5.843113 4.944191 5.711595 37 H 8.835377 6.575814 6.874484 6.320231 7.015887 38 H 10.448273 8.352276 8.609773 8.280079 8.829040 39 H 9.027952 7.177384 6.926029 7.062038 7.208182 40 H 7.096724 4.991546 4.581049 4.591884 4.798154 41 H 4.367040 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136785 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269872 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781644 27 C 4.873577 7.236566 6.587199 10.638896 7.431943 28 C 6.124172 8.520644 7.937114 11.989095 8.813136 29 C 6.565299 8.951099 8.559978 13.004778 9.582454 30 C 5.851572 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584073 11.507730 7.753433 32 H 7.057045 8.507905 7.740648 10.170744 8.059786 33 H 5.518749 7.246703 7.083316 11.545649 8.085259 34 H 2.499448 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833329 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409497 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912352 7.000301 42 H 7.629593 10.017276 9.638269 14.034359 10.657041 43 H 6.491892 8.693153 8.630864 13.643548 9.852467 44 H 3.087394 4.704215 4.657573 9.628755 5.810784 45 H 2.635487 3.934287 3.485104 7.940281 4.364392 46 H 2.767035 4.827866 4.182985 8.539177 5.062357 47 H 2.709160 4.544883 4.408954 9.405559 5.572300 48 H 3.437284 5.731460 5.399260 10.211814 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953350 6.729250 27 C 8.786543 9.710288 9.469290 8.228960 7.124393 28 C 10.167528 11.096464 10.839081 9.581545 8.497248 29 C 10.895242 11.921837 11.793653 10.595612 9.433060 30 C 10.339414 11.460216 11.492284 10.391080 9.145835 31 C 8.975847 10.115791 10.201886 9.148842 7.875294 32 H 9.038098 9.613050 9.299429 8.348144 7.687471 33 H 9.095382 10.151504 10.316429 9.440596 8.298579 34 H 5.222338 6.105610 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187212 8.812775 7.516660 6.511046 42 H 11.975129 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284166 10.008605 44 H 6.800203 7.975527 8.298647 7.513065 6.253812 45 H 5.387977 6.442664 6.650924 5.853929 4.671863 46 H 6.405686 7.389110 7.279687 6.133613 4.911916 47 H 6.747354 7.898611 8.070647 7.123010 5.823592 48 H 7.807942 8.906282 8.912276 7.802881 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137271 5.033450 5.599907 6.218225 6.294827 33 H 3.331188 4.159323 4.558569 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129078 37 H 8.385500 9.232230 10.594552 11.206644 10.528680 38 H 10.114413 10.744325 12.131001 12.924276 12.415009 39 H 8.172408 8.265987 9.571936 10.681425 10.616889 40 H 5.888070 6.165051 7.521650 8.513249 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367959 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317580 5.221536 0.000000 35 H 2.806974 7.024716 4.436371 3.509413 0.000000 36 H 7.768309 9.359238 8.087270 5.301961 5.188678 37 H 9.148133 9.514220 9.191477 5.773451 6.829423 38 H 11.056753 10.465511 10.980447 7.143300 8.951946 39 H 9.446261 8.324576 9.793608 5.017468 8.071790 40 H 7.105983 7.098510 7.729704 2.723036 5.608295 41 H 3.368773 4.893385 4.849414 3.167185 4.476708 42 H 3.388084 6.892948 5.063733 6.928185 6.006461 43 H 2.136554 7.015328 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563785 3.552278 2.465639 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338787 7.413632 6.377343 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170199 7.589856 5.745139 3.689991 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933409 10.244649 7.448319 5.499925 42 H 11.038927 12.289242 14.000288 11.671773 9.542823 43 H 9.615556 11.148971 13.137814 11.564773 9.231446 44 H 5.563129 6.821617 8.796152 8.043349 5.808978 45 H 4.830385 5.587912 7.306131 6.369215 4.284225 46 H 5.851982 6.835933 8.407983 6.369380 4.053436 47 H 5.453081 6.920830 8.816593 7.552855 5.192767 48 H 6.739348 8.086655 9.892514 8.071557 5.697264 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793385 4.918254 48 H 3.442180 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850131181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3492 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3176 1778. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000668 -0.000000383 0.000001538 2 9 -0.000001339 0.000000107 0.000001285 3 9 -0.000002718 0.000000765 -0.000000915 4 8 -0.000000464 0.000000180 -0.000000416 5 7 -0.000000443 0.000000141 -0.000000059 6 7 -0.000000264 0.000000119 -0.000000656 7 7 -0.000001047 0.000000344 -0.000000451 8 7 0.000000446 -0.000000099 0.000000174 9 7 0.000003553 -0.000000474 -0.000002053 10 6 -0.000000643 0.000000276 -0.000000918 11 6 -0.000000844 0.000000184 0.000000125 12 6 -0.000000280 -0.000000040 0.000000301 13 6 -0.000000640 0.000000125 0.000000186 14 6 -0.000000556 -0.000000039 0.000000818 15 6 -0.000000821 0.000000107 0.000000644 16 6 0.000000400 -0.000000240 0.000000782 17 6 0.000001427 -0.000000547 0.000001130 18 6 0.000001177 -0.000000312 0.000000420 19 6 0.000003474 -0.000000660 -0.000001365 20 6 0.000001702 -0.000000367 -0.000000045 21 6 0.000002439 -0.000000540 -0.000000061 22 6 0.000002620 -0.000000461 -0.000000413 23 6 0.000002584 -0.000000353 -0.000001205 24 6 0.000002100 -0.000000232 -0.000001521 25 6 0.000001504 -0.000000209 -0.000000778 26 6 -0.000001392 0.000000273 0.000000189 27 6 -0.000001706 0.000000427 -0.000000349 28 6 -0.000002404 0.000000586 -0.000000357 29 6 -0.000002751 0.000000609 0.000000165 30 6 -0.000002377 0.000000402 0.000000777 31 6 -0.000001766 0.000000304 0.000000766 32 1 -0.000000528 0.000000351 -0.000001412 33 1 -0.000001133 0.000000161 0.000000569 34 1 -0.000000019 0.000000059 -0.000000412 35 1 -0.000000662 -0.000000046 0.000001213 36 1 0.000001847 -0.000000617 0.000001285 37 1 0.000002610 -0.000000685 0.000000528 38 1 0.000003434 -0.000000740 -0.000000308 39 1 0.000001937 -0.000000173 -0.000001739 40 1 0.000001060 -0.000000106 -0.000000855 41 1 -0.000001493 0.000000474 -0.000000806 42 1 -0.000003251 0.000000707 0.000000180 43 1 -0.000002614 0.000000405 0.000001194 44 1 -0.000000303 -0.000000061 0.000000853 45 1 0.000000274 -0.000000078 0.000000241 46 1 -0.000000698 0.000000143 0.000000130 47 1 -0.000000723 0.000000005 0.000000993 48 1 -0.000001374 0.000000212 0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003553 RMS 0.000001157 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 0.000000041 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 Trust test= 0.00D+00 RLast= 6.62D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.02308666D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000390 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 3.29416 0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 -0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 -0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 -0.00000 -0.00000 1.85637 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-0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.832458D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890279 8.119133 6.732516 2 9 0 -1.803772 10.940496 2.996054 3 9 0 2.389827 9.349991 -0.061227 4 8 0 1.184741 8.320880 4.460772 5 7 0 1.092983 11.284482 4.951489 6 7 0 2.380362 11.051873 5.318091 7 7 0 2.220250 12.969414 4.100025 8 7 0 -0.463668 7.306940 6.529713 9 7 0 3.539812 3.964056 12.103404 10 6 0 3.003851 12.093690 4.783388 11 6 0 1.024065 12.419381 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270198 7.079253 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157586 7.392675 8.099639 18 6 0 -0.862689 7.023905 7.818928 19 6 0 2.790181 4.486671 11.374267 20 6 0 0.071711 6.376192 8.740875 21 6 0 -0.238647 6.219870 10.101287 22 6 0 0.645793 5.601357 10.966849 23 6 0 1.875803 5.122808 10.486942 24 6 0 2.198800 5.276648 9.130311 25 6 0 1.304632 5.896011 8.273030 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243578 9.251476 1.988597 28 6 0 1.342939 9.736413 0.693250 29 6 0 0.407536 10.602376 0.147272 30 6 0 -0.664469 10.996176 0.941097 31 6 0 -0.760944 10.509902 2.234352 32 1 0 4.070349 12.227334 4.902228 33 1 0 0.090704 12.798654 3.829359 34 1 0 1.032281 7.882794 5.316702 35 1 0 -2.099170 8.953716 4.149173 36 1 0 -2.714834 7.264412 9.016368 37 1 0 -1.179104 6.595639 10.492199 38 1 0 0.396904 5.487934 12.016530 39 1 0 3.148577 4.907464 8.758167 40 1 0 1.552451 6.009486 7.223283 41 1 0 1.997057 8.581103 2.381973 42 1 0 0.521070 10.960455 -0.869283 43 1 0 -1.421840 11.678356 0.572187 44 1 0 -0.907440 10.855145 5.170802 45 1 0 0.181783 9.945578 6.231837 46 1 0 -0.407545 6.442086 3.701683 47 1 0 -2.179270 6.492773 3.644794 48 1 0 -1.228698 7.381414 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806426 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669830 4.235445 4.791636 0.000000 5 N 5.390535 3.511871 5.527331 3.005356 0.000000 6 N 6.195258 4.786568 5.642123 3.102068 1.358620 7 N 7.521485 4.639828 5.517699 4.776116 2.198799 8 N 2.566949 5.242648 7.467059 2.832992 4.553547 9 N 9.351855 12.655767 13.353239 9.107036 10.522618 10 C 7.371361 5.257153 5.601358 4.200873 2.081944 11 C 6.333115 3.419194 5.444916 4.108494 1.349967 12 C 3.972757 2.954428 5.855868 2.424920 1.445254 13 C 4.000770 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767842 3.929561 5.584691 2.916127 5.039250 16 C 1.743193 4.193255 7.170870 2.972288 4.316165 17 C 1.712778 6.225656 9.545144 5.027332 5.968518 18 C 2.547732 6.283743 8.836649 4.141416 5.495396 19 C 8.185857 11.530425 12.433128 8.066908 9.504882 20 C 3.980545 7.573194 9.575705 4.831142 6.284405 21 C 4.689026 8.672845 10.953685 6.185118 7.344654 22 C 6.064040 9.901532 11.777621 7.072150 8.287487 23 C 6.766773 10.173404 11.375287 6.857110 8.319872 24 C 6.303004 9.258988 10.055495 5.665709 7.401314 25 C 4.991266 7.934449 9.086664 4.519699 6.333487 26 C 5.212538 2.375383 3.627741 2.352383 2.869705 27 C 6.393414 3.626858 2.350610 2.642181 3.596461 28 C 7.550395 4.080994 1.347045 4.027776 4.537797 29 C 7.772227 3.622122 2.354022 4.941210 4.900573 30 C 6.839015 2.350311 3.611551 4.792171 4.388053 31 C 5.521170 1.361283 4.067239 3.678920 3.379328 32 H 8.287195 6.308307 5.978223 4.876679 3.123476 33 H 6.261988 2.781400 5.684708 4.652533 2.134586 34 H 4.176944 4.772646 5.737396 0.973540 3.421776 35 H 2.827727 2.316083 6.167300 3.358816 4.033116 36 H 2.444855 7.112511 10.621202 6.089029 6.869038 37 H 4.402769 8.686782 11.475997 6.703904 7.605728 38 H 6.756448 10.767655 12.835865 8.107759 9.165113 39 H 7.133432 9.701812 9.904213 5.828864 7.706012 40 H 4.942602 7.310852 8.057559 3.620666 5.761748 41 H 6.559474 4.515544 2.591270 2.246993 3.837711 42 H 8.803281 4.510668 2.595920 5.984756 5.857770 43 H 7.264573 2.562312 4.511242 5.760903 5.065349 44 H 3.722413 2.353768 6.364871 3.362122 2.057698 45 H 3.608898 3.924613 6.695733 2.604274 2.064520 46 H 4.261736 4.762673 5.517308 2.577103 5.221341 47 H 3.561545 4.510444 6.540254 3.914635 5.947737 48 H 4.657977 3.647270 4.821306 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277342 0.000000 8 N 4.856033 6.720893 0.000000 9 N 9.880382 12.119892 7.633397 0.000000 10 C 1.326660 1.359378 6.163303 10.952663 0.000000 11 C 2.215242 1.322381 5.802419 11.828403 2.082995 12 C 2.447473 3.601515 3.330016 10.004797 3.473956 13 C 3.207065 4.407288 2.986695 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053289 5.715104 15 C 5.695356 6.873498 3.149660 10.342605 6.713839 16 C 4.969039 6.487230 1.306935 8.894887 6.191883 17 C 6.459080 8.140170 2.311142 7.761824 7.729003 18 C 5.744222 7.660537 1.378913 6.863048 7.061682 19 C 8.941314 11.189117 6.481601 1.169066 10.067376 20 C 6.237572 8.344116 2.458080 5.399327 7.546451 21 C 7.286043 9.360430 3.740119 4.834659 8.561285 22 C 8.038987 10.194138 4.881402 3.513952 9.270707 23 C 7.881967 10.123269 5.089520 2.593181 9.077236 24 C 6.922370 9.191457 4.239567 3.515750 8.125017 25 C 6.039187 8.263496 2.856004 4.837380 7.312740 26 C 3.643245 4.128039 4.446670 11.409489 4.248030 27 C 3.952118 4.385782 5.226628 11.642114 4.357477 28 C 4.918926 4.777875 6.574988 12.974513 5.004460 29 C 5.552608 4.951066 7.235638 14.029524 5.518917 30 C 5.332183 4.711061 6.699508 13.846436 5.424418 31 C 4.435198 4.291556 5.366327 12.599317 4.814525 32 H 2.100168 2.148739 6.885949 10.973612 1.081388 33 H 3.241929 2.153459 6.144767 12.585956 3.145405 34 H 3.443891 5.363327 2.010191 8.228216 4.680081 35 H 5.082798 5.897934 3.324712 10.952836 6.025154 36 H 7.347322 9.004029 3.354551 7.716394 8.599035 37 H 7.700598 9.645750 4.088898 5.638207 8.961930 38 H 8.930880 11.043921 5.844187 3.493941 10.136593 39 H 7.083645 9.357088 4.875633 3.497670 8.213504 40 H 5.453518 7.657760 2.495829 5.652342 6.713955 41 H 3.856477 4.717923 4.988227 10.872141 4.372493 42 H 6.461341 5.622913 8.310417 15.045033 6.277031 43 H 6.113332 5.232332 7.451140 14.734225 6.123191 44 H 3.296974 3.924173 3.825354 10.739000 4.120956 45 H 2.625371 4.224163 2.732717 9.029411 3.830986 46 H 5.624530 7.047694 2.957850 9.607871 6.689420 47 H 6.661498 7.842824 3.453827 10.519049 7.715660 48 H 5.895607 6.772261 4.157423 11.301407 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500155 2.483934 17 C 7.100248 4.665226 4.790986 3.907863 4.701207 18 C 6.752527 4.300295 4.268138 3.664742 4.344841 19 C 10.824858 8.918110 8.954650 8.915429 9.236513 20 C 7.604730 5.292655 5.291704 4.925258 5.461591 21 C 8.635642 6.386921 6.566386 6.147953 6.742718 22 C 9.596796 7.465776 7.634574 7.344875 7.855237 23 C 9.653680 7.627992 7.656015 7.542656 7.914033 24 C 8.744907 6.740533 6.597701 6.588671 6.859731 25 C 7.683105 5.526184 5.331794 5.225053 5.556332 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883236 3.605629 2.533142 3.606132 3.647278 28 C 4.445685 4.741535 3.805401 4.755037 4.661642 29 C 4.505434 5.089123 4.347359 5.119209 5.140531 30 C 3.956284 4.385211 3.843009 4.429215 4.714279 31 C 3.284798 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888662 34 H 4.666404 2.635005 1.925440 2.499081 3.044800 35 H 4.665938 2.759870 2.164427 1.094640 2.151881 36 H 7.970112 5.605946 5.843114 4.944191 5.711594 37 H 8.835379 6.575816 6.874485 6.320230 7.015886 38 H 10.448272 8.352275 8.609774 8.280079 8.829041 39 H 9.027943 7.177377 6.926027 7.062039 7.208187 40 H 7.096718 4.991540 4.581047 4.591885 4.798159 41 H 4.367044 3.856998 2.731054 3.843269 3.763802 42 H 5.321655 6.136786 5.430822 6.169834 6.107951 43 H 4.457036 5.054903 4.690579 5.111397 5.450629 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735016 6.606697 5.693984 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010712 2.499012 3.714601 1.404093 22 C 5.977690 4.391884 3.769425 2.450901 2.425881 23 C 6.326917 5.207661 4.269872 1.424115 2.806148 24 C 5.537403 4.951560 3.761030 2.451354 2.425935 25 C 4.153571 3.775848 2.485083 3.716283 1.403406 26 C 3.852337 6.212166 5.755862 10.343488 6.781644 27 C 4.873576 7.236566 6.587199 10.638898 7.431944 28 C 6.124172 8.520645 7.937114 11.989096 8.813137 29 C 6.565298 8.951099 8.559979 13.004778 9.582454 30 C 5.851571 8.152260 7.944985 12.773382 9.095205 31 C 4.507567 6.787437 6.584073 11.507729 7.753432 32 H 7.057047 8.507910 7.740651 10.170741 8.059787 33 H 5.518748 7.246703 7.083315 11.545643 8.085256 34 H 2.499448 4.261479 3.254188 7.163655 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937629 37 H 4.833329 2.705002 2.725785 4.580503 2.163291 38 H 6.867834 5.049306 4.643883 2.672603 3.409497 39 H 6.178501 5.896210 4.631603 2.673854 3.409481 40 H 3.770204 4.055316 2.686399 4.591471 2.151778 41 H 4.905262 7.166947 6.337468 9.912354 7.000302 42 H 7.629593 10.017276 9.638269 14.034360 10.657041 43 H 6.491892 8.693153 8.630864 13.643547 9.852467 44 H 3.087393 4.704216 4.657572 9.628750 5.810781 45 H 2.635487 3.934291 3.485104 7.940276 4.364390 46 H 2.767035 4.827865 4.182986 8.539183 5.062360 47 H 2.709160 4.544880 4.408954 9.405564 5.572302 48 H 3.437284 5.731459 5.399260 10.211818 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426961 1.403012 0.000000 25 C 2.414357 2.788826 2.413604 1.384946 0.000000 26 C 8.076065 9.126252 9.080035 7.953349 6.729249 27 C 8.786544 9.710289 9.469291 8.228960 7.124393 28 C 10.167529 11.096465 10.839082 9.581545 8.497248 29 C 10.895243 11.921837 11.793653 10.595612 9.433059 30 C 10.339414 11.460216 11.492284 10.391079 9.145835 31 C 8.975846 10.115790 10.201884 9.148840 7.875292 32 H 9.038102 9.613052 9.299427 8.348139 7.687467 33 H 9.095381 10.151501 10.316424 9.440590 8.298574 34 H 5.222339 6.105611 5.921185 4.764071 3.572304 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898209 4.226575 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873356 3.397385 2.142796 1.084555 41 H 8.376252 9.187214 8.812777 7.516661 6.511047 42 H 11.975129 12.993441 12.840454 11.623782 10.480671 43 H 11.045304 12.216956 12.334992 11.284165 10.008604 44 H 6.800201 7.975524 8.298642 7.513059 6.253807 45 H 5.387977 6.442662 6.650919 5.853922 4.671857 46 H 6.405687 7.389112 7.279692 6.133619 4.911921 47 H 6.747354 7.898613 8.070651 7.123015 5.823596 48 H 7.807943 8.906283 8.912279 7.802885 6.527036 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393701 1.385019 32 H 5.137270 5.033450 5.599906 6.218223 6.294824 33 H 3.331190 4.159327 4.558573 4.299044 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001687 4.064697 36 H 7.256385 8.307047 9.583873 9.977579 9.129078 37 H 8.385501 9.232232 10.594553 11.206644 10.528681 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172406 8.265986 9.571936 10.681425 10.616888 40 H 5.888068 6.165050 7.521650 8.513249 8.321519 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367959 3.681514 4.792437 5.532288 5.331658 47 H 4.013161 4.697799 5.624835 5.984402 5.466739 48 H 2.673779 3.133151 3.901838 4.280964 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780011 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317582 5.221536 0.000000 35 H 2.806974 7.024715 4.436370 3.509413 0.000000 36 H 7.768310 9.359244 8.087271 5.301962 5.188678 37 H 9.148133 9.514227 9.191477 5.773453 6.829423 38 H 11.056752 10.465515 10.980444 7.143301 8.951946 39 H 9.446259 8.324567 9.793600 5.017466 8.071791 40 H 7.105981 7.098503 7.729698 2.723033 5.608295 41 H 3.368773 4.893386 4.849417 3.167186 4.476708 42 H 3.388084 6.892946 5.063737 6.928185 6.006460 43 H 2.136554 7.015324 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465639 45 H 4.145731 4.700555 3.730984 2.411617 3.244075 46 H 4.338787 7.413632 6.377343 2.599428 3.061066 47 H 4.487574 8.574617 6.704549 3.878336 2.513375 48 H 3.170200 7.589855 5.745140 3.689991 2.477416 36 37 38 39 40 36 H 0.000000 37 H 2.232442 0.000000 38 H 4.673302 2.456501 0.000000 39 H 6.324670 4.958389 4.304135 0.000000 40 H 4.795802 4.300090 4.958077 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448320 5.499925 42 H 11.038927 12.289243 14.000289 11.671773 9.542823 43 H 9.615557 11.148971 13.137813 11.564772 9.231445 44 H 5.563131 6.821617 8.796150 8.043343 5.808972 45 H 4.830389 5.587914 7.306130 6.369206 4.284217 46 H 5.851981 6.835933 8.407986 6.369387 4.053442 47 H 5.453079 6.920828 8.816594 7.552862 5.192773 48 H 6.739346 8.086655 9.892516 8.071562 5.697268 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469728 7.181296 6.132355 1.771868 0.000000 46 H 3.478382 6.493975 6.183936 4.677958 4.361587 47 H 4.837101 6.901370 6.074939 4.793385 4.918254 48 H 3.442178 5.181586 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420620 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849424324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000002 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1118. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3589 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2108 327. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000602 -0.000000394 0.000001523 2 9 -0.000001356 0.000000072 0.000001269 3 9 -0.000002748 0.000000756 -0.000000901 4 8 -0.000000473 0.000000160 -0.000000420 5 7 -0.000000463 0.000000089 -0.000000066 6 7 -0.000000286 0.000000218 -0.000000768 7 7 -0.000001038 0.000000268 -0.000000423 8 7 0.000000662 -0.000000172 0.000000209 9 7 0.000003630 -0.000000521 -0.000002004 10 6 -0.000000521 0.000000257 -0.000000866 11 6 -0.000000927 0.000000217 0.000000044 12 6 -0.000000257 0.000000039 0.000000377 13 6 -0.000000678 0.000000090 0.000000233 14 6 -0.000000457 0.000000029 0.000000741 15 6 -0.000000867 0.000000075 0.000000600 16 6 0.000000241 -0.000000187 0.000000780 17 6 0.000001347 -0.000000441 0.000001074 18 6 0.000001244 -0.000000367 0.000000422 19 6 0.000002755 -0.000000165 -0.000002026 20 6 0.000001780 -0.000000392 -0.000000128 21 6 0.000002458 -0.000000591 0.000000128 22 6 0.000003132 -0.000000683 -0.000000532 23 6 0.000002836 -0.000000535 -0.000000989 24 6 0.000001986 -0.000000299 -0.000000993 25 6 0.000001643 -0.000000267 -0.000000716 26 6 -0.000001380 0.000000319 0.000000205 27 6 -0.000001742 0.000000456 -0.000000371 28 6 -0.000002385 0.000000615 -0.000000366 29 6 -0.000002742 0.000000583 0.000000213 30 6 -0.000002375 0.000000427 0.000000742 31 6 -0.000001741 0.000000271 0.000000776 32 1 -0.000000573 0.000000352 -0.000001392 33 1 -0.000001090 0.000000154 0.000000612 34 1 -0.000000013 0.000000087 -0.000000420 35 1 -0.000000659 -0.000000052 0.000001231 36 1 0.000001809 -0.000000627 0.000001354 37 1 0.000002578 -0.000000660 0.000000520 38 1 0.000003403 -0.000000692 -0.000000436 39 1 0.000001804 -0.000000114 -0.000001764 40 1 0.000001046 -0.000000095 -0.000000884 41 1 -0.000001494 0.000000455 -0.000000789 42 1 -0.000003253 0.000000710 0.000000173 43 1 -0.000002603 0.000000394 0.000001196 44 1 -0.000000318 -0.000000076 0.000000862 45 1 0.000000255 -0.000000104 0.000000207 46 1 -0.000000688 0.000000131 0.000000130 47 1 -0.000000711 0.000000008 0.000000990 48 1 -0.000001371 0.000000203 0.000000645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003630 RMS 0.000001157 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 0.000000046 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 Trust test= 0.00D+00 RLast= 1.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.34127716D-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= 1.66728372D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000416 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 -0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 -0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 -0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 -0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 -0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A59 2.08828 0.00000 0.00000 0.00000 0.00000 2.08829 A60 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A67 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 -0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 -0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 -0.00000 0.00000 0.00000 0.00000 2.10015 A77 2.12065 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13763 D12 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D13 0.12438 0.00000 0.00000 0.00000 0.00000 0.12438 D14 -1.35391 0.00000 0.00000 -0.00000 -0.00000 -1.35391 D15 2.79310 0.00000 0.00000 -0.00000 -0.00000 2.79310 D16 0.75411 -0.00000 0.00000 -0.00000 -0.00000 0.75410 D17 1.65460 0.00000 0.00000 -0.00000 -0.00000 1.65460 D18 -0.48157 0.00000 0.00000 -0.00000 -0.00000 -0.48158 D19 -2.52057 -0.00000 0.00000 -0.00000 -0.00000 -2.52057 D20 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D21 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D22 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D23 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D24 0.00897 0.00000 0.00000 0.00000 0.00000 0.00897 D25 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D26 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D27 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D28 0.00824 -0.00000 0.00000 -0.00000 -0.00000 0.00824 D29 -3.14094 -0.00000 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0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.004190D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119137 6.732518 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389831 9.349992 -0.061224 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092980 11.284485 4.951488 6 7 0 2.380359 11.051877 5.318092 7 7 0 2.220248 12.969415 4.100023 8 7 0 -0.463667 7.306941 6.529714 9 7 0 3.539811 3.964047 12.103399 10 6 0 3.003848 12.093693 4.783389 11 6 0 1.024063 12.419382 4.223703 12 6 0 0.045829 10.324108 5.215891 13 6 0 0.056652 9.131727 4.223251 14 6 0 -1.257235 8.303654 4.407638 15 6 0 -1.270195 7.079252 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157584 7.392680 8.099642 18 6 0 -0.862688 7.023907 7.818930 19 6 0 2.790179 4.486665 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238645 6.219873 10.101288 22 6 0 0.645795 5.601358 10.966849 23 6 0 1.875802 5.122804 10.486940 24 6 0 2.198797 5.276641 9.130309 25 6 0 1.304631 5.896006 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251477 1.988599 28 6 0 1.342942 9.736414 0.693252 29 6 0 0.407538 10.602375 0.147272 30 6 0 -0.664469 10.996173 0.941095 31 6 0 -0.760945 10.509900 2.234351 32 1 0 4.070346 12.227339 4.902232 33 1 0 0.090703 12.798654 3.829353 34 1 0 1.032282 7.882797 5.316705 35 1 0 -2.099170 8.953715 4.149173 36 1 0 -2.714831 7.264418 9.016371 37 1 0 -1.179099 6.595646 10.492202 38 1 0 0.396908 5.487937 12.016531 39 1 0 3.148572 4.907454 8.758163 40 1 0 1.552448 6.009479 7.223281 41 1 0 1.997060 8.581106 2.381976 42 1 0 0.521072 10.960453 -0.869283 43 1 0 -1.421841 11.678351 0.572183 44 1 0 -0.907443 10.855147 5.170799 45 1 0 0.181780 9.945581 6.231837 46 1 0 -0.407543 6.442086 3.701686 47 1 0 -2.179267 6.492771 3.644796 48 1 0 -1.228695 7.381412 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806425 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791635 0.000000 5 N 5.390532 3.511874 5.527329 3.005355 0.000000 6 N 6.195254 4.786571 5.642122 3.102067 1.358620 7 N 7.521482 4.639832 5.517695 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353236 9.107035 10.522624 10 C 7.371358 5.257156 5.601356 4.200872 2.081944 11 C 6.333113 3.419198 5.444912 4.108493 1.349967 12 C 3.972754 2.954429 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972287 4.316165 17 C 1.712778 6.225656 9.545144 5.027331 5.968516 18 C 2.547732 6.283744 8.836649 4.141415 5.495396 19 C 8.185856 11.530427 12.433125 8.066907 9.504887 20 C 3.980545 7.573196 9.575704 4.831141 6.284408 21 C 4.689027 8.672847 10.953683 6.185117 7.344655 22 C 6.064040 9.901534 11.777619 7.072149 8.287489 23 C 6.766773 10.173407 11.375285 6.857110 8.319877 24 C 6.303004 9.258991 10.055493 5.665710 7.401321 25 C 4.991266 7.934452 9.086663 4.519700 6.333493 26 C 5.212538 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550395 4.080994 1.347045 4.027776 4.537795 29 C 7.772227 3.622122 2.354022 4.941210 4.900572 30 C 6.839015 2.350311 3.611551 4.792170 4.388053 31 C 5.521169 1.361283 4.067239 3.678920 3.379328 32 H 8.287191 6.308311 5.978222 4.876678 3.123476 33 H 6.261987 2.781404 5.684703 4.652532 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316082 6.167301 3.358816 4.033116 36 H 2.444855 7.112511 10.621202 6.089027 6.869035 37 H 4.402770 8.686782 11.475995 6.703902 7.605725 38 H 6.756448 10.767656 12.835862 8.107757 9.165114 39 H 7.133432 9.701816 9.904212 5.828866 7.706021 40 H 4.942601 7.310854 8.057558 3.620668 5.761756 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803281 4.510667 2.595920 5.984756 5.857769 43 H 7.264573 2.562312 4.511242 5.760903 5.065350 44 H 3.722411 2.353769 6.364870 3.362122 2.057698 45 H 3.608894 3.924613 6.695732 2.604274 2.064520 46 H 4.261738 4.762671 5.517309 2.577104 5.221341 47 H 3.561549 4.510442 6.540256 3.914635 5.947737 48 H 4.657979 3.647268 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880387 12.119898 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952668 0.000000 11 C 2.215242 1.322381 5.802420 11.828410 2.082996 12 C 2.447473 3.601515 3.330018 10.004802 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149659 10.342600 6.713839 16 C 4.969038 6.487230 1.306935 8.894885 6.191882 17 C 6.459076 8.140168 2.311142 7.761823 7.728999 18 C 5.744221 7.660537 1.378913 6.863047 7.061681 19 C 8.941318 11.189122 6.481599 1.169066 10.067381 20 C 6.237573 8.344118 2.458080 5.399326 7.546451 21 C 7.286041 9.360430 3.740119 4.834659 8.561283 22 C 8.038987 10.194139 4.881402 3.513952 9.270707 23 C 7.881971 10.123274 5.089519 2.593180 9.077240 24 C 6.922377 9.191464 4.239566 3.515748 8.125024 25 C 6.039192 8.263501 2.856004 4.837378 7.312746 26 C 3.643246 4.128038 4.446671 11.409489 4.248030 27 C 3.952118 4.385779 5.226628 11.642112 4.357475 28 C 4.918926 4.777871 6.574988 12.974510 5.004458 29 C 5.552609 4.951065 7.235638 14.029523 5.518917 30 C 5.332184 4.711062 6.699509 13.846436 5.424420 31 C 4.435200 4.291557 5.366327 12.599318 4.814527 32 H 2.100168 2.148739 6.885948 10.973617 1.081388 33 H 3.241929 2.153459 6.144770 12.585963 3.145405 34 H 3.443890 5.363325 2.010190 8.228215 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347318 9.004026 3.354551 7.716394 8.599031 37 H 7.700593 9.645747 4.088898 5.638207 8.961925 38 H 8.930878 11.043921 5.844187 3.493941 10.136592 39 H 7.083655 9.357098 4.875632 3.497669 8.213514 40 H 5.453527 7.657768 2.495828 5.652341 6.713962 41 H 3.856476 4.717919 4.988226 10.872137 4.372491 42 H 6.461341 5.622911 8.310417 15.045031 6.277031 43 H 6.113334 5.232333 7.451141 14.734226 6.123193 44 H 3.296974 3.924174 3.825357 10.739006 4.120956 45 H 2.625370 4.224163 2.732720 9.029417 3.830986 46 H 5.624530 7.047693 2.957849 9.607865 6.689419 47 H 6.661498 7.842824 3.453825 10.519043 7.715660 48 H 5.895607 6.772261 4.157422 11.301402 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396143 2.910351 2.515285 1.500156 2.483934 17 C 7.100247 4.665224 4.790984 3.907863 4.701208 18 C 6.752528 4.300295 4.268137 3.664741 4.344841 19 C 10.824864 8.918114 8.954650 8.915427 9.236508 20 C 7.604732 5.292658 5.291704 4.925257 5.461590 21 C 8.635644 6.386922 6.566385 6.147953 6.742717 22 C 9.596799 7.465779 7.634574 7.344875 7.855235 23 C 9.653686 7.627997 7.656016 7.542655 7.914030 24 C 8.744914 6.740539 6.597703 6.588671 6.859727 25 C 7.683111 5.526189 5.331796 5.225053 5.556329 26 C 3.246000 2.521869 1.519405 2.531645 3.014471 27 C 3.883233 3.605629 2.533142 3.606133 3.647279 28 C 4.445682 4.741535 3.805402 4.755038 4.661643 29 C 4.505431 5.089122 4.347359 5.119209 5.140531 30 C 3.956284 4.385210 3.843009 4.429215 4.714279 31 C 3.284799 3.094347 2.554124 3.136399 3.689766 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728253 5.888662 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970110 5.605944 5.843113 4.944191 5.711595 37 H 8.835378 6.575815 6.874484 6.320231 7.015887 38 H 10.448273 8.352276 8.609773 8.280079 8.829040 39 H 9.027953 7.177385 6.926029 7.062038 7.208182 40 H 7.096725 4.991547 4.581050 4.591884 4.798154 41 H 4.367040 3.856998 2.731054 3.843269 3.763803 42 H 5.321652 6.136785 5.430822 6.169834 6.107951 43 H 4.457036 5.054903 4.690579 5.111397 5.450629 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221617 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798579 4.238802 2.807415 2.169644 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269872 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638896 7.431943 28 C 6.124172 8.520644 7.937114 11.989094 8.813136 29 C 6.565299 8.951099 8.559979 13.004777 9.582454 30 C 5.851572 8.152260 7.944985 12.773382 9.095205 31 C 4.507567 6.787436 6.584073 11.507730 7.753433 32 H 7.057045 8.507906 7.740649 10.170745 8.059787 33 H 5.518750 7.246703 7.083317 11.545649 8.085260 34 H 2.499447 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937629 37 H 4.833330 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409497 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912352 7.000301 42 H 7.629593 10.017276 9.638269 14.034359 10.657041 43 H 6.491892 8.693153 8.630865 13.643548 9.852468 44 H 3.087394 4.704216 4.657574 9.628756 5.810785 45 H 2.635487 3.934288 3.485105 7.940281 4.364393 46 H 2.767035 4.827866 4.182986 8.539177 5.062358 47 H 2.709160 4.544883 4.408954 9.405558 5.572300 48 H 3.437284 5.731460 5.399260 10.211814 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729250 27 C 8.786543 9.710288 9.469290 8.228960 7.124393 28 C 10.167528 11.096464 10.839081 9.581544 8.497248 29 C 10.895243 11.921837 11.793653 10.595612 9.433060 30 C 10.339415 11.460217 11.492284 10.391080 9.145836 31 C 8.975847 10.115791 10.201886 9.148842 7.875294 32 H 9.038098 9.613051 9.299430 8.348145 7.687472 33 H 9.095383 10.151505 10.316430 9.440597 8.298580 34 H 5.222337 6.105610 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187211 8.812775 7.516660 6.511046 42 H 11.975129 12.993440 12.840454 11.623782 10.480671 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800204 7.975527 8.298648 7.513066 6.253813 45 H 5.387978 6.442664 6.650925 5.853930 4.671864 46 H 6.405686 7.389110 7.279687 6.133614 4.911916 47 H 6.747354 7.898611 8.070647 7.123010 5.823591 48 H 7.807942 8.906282 8.912276 7.802881 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446142 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393701 1.385019 32 H 5.137271 5.033449 5.599906 6.218224 6.294827 33 H 3.331188 4.159323 4.558569 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991331 4.940055 5.001688 4.064698 36 H 7.256385 8.307046 9.583872 9.977578 9.129078 37 H 8.385500 9.232230 10.594552 11.206644 10.528681 38 H 10.114414 10.744325 12.131001 12.924276 12.415010 39 H 8.172408 8.265987 9.571936 10.681425 10.616889 40 H 5.888070 6.165051 7.521650 8.513249 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367959 3.681515 4.792438 5.532288 5.331658 47 H 4.013161 4.697800 5.624836 5.984402 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317580 5.221536 0.000000 35 H 2.806974 7.024716 4.436371 3.509413 0.000000 36 H 7.768309 9.359239 8.087271 5.301960 5.188678 37 H 9.148133 9.514221 9.191477 5.773451 6.829424 38 H 11.056753 10.465512 10.980447 7.143300 8.951946 39 H 9.446261 8.324578 9.793609 5.017468 8.071791 40 H 7.105983 7.098511 7.729705 2.723036 5.608295 41 H 3.368773 4.893385 4.849414 3.167185 4.476708 42 H 3.388084 6.892947 5.063733 6.928185 6.006461 43 H 2.136554 7.015328 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563785 3.552278 2.465639 45 H 4.145731 4.700554 3.730985 2.411617 3.244074 46 H 4.338787 7.413632 6.377343 2.599429 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170199 7.589856 5.745139 3.689991 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243226 8.933409 10.244648 7.448319 5.499925 42 H 11.038928 12.289242 14.000288 11.671773 9.542823 43 H 9.615557 11.148972 13.137814 11.564774 9.231446 44 H 5.563130 6.821618 8.796153 8.043350 5.808979 45 H 4.830386 5.587912 7.306131 6.369216 4.284226 46 H 5.851982 6.835933 8.407984 6.369381 4.053436 47 H 5.453081 6.920830 8.816593 7.552855 5.192767 48 H 6.739348 8.086655 9.892514 8.071557 5.697264 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478383 6.493976 6.183935 4.677959 4.361588 47 H 4.837102 6.901371 6.074938 4.793385 4.918254 48 H 3.442180 5.181587 4.690901 4.427827 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849924314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2283 266. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2497 545. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000670 -0.000000362 0.000001481 2 9 -0.000001466 0.000000168 0.000001377 3 9 -0.000002749 0.000000784 -0.000000894 4 8 -0.000000463 0.000000198 -0.000000463 5 7 -0.000000472 0.000000102 -0.000000038 6 7 -0.000000233 0.000000163 -0.000000678 7 7 -0.000000895 0.000000310 -0.000000410 8 7 0.000000650 -0.000000256 0.000000394 9 7 0.000003510 -0.000000443 -0.000002097 10 6 -0.000000697 0.000000313 -0.000000941 11 6 -0.000000881 0.000000145 0.000000154 12 6 -0.000000234 -0.000000025 0.000000268 13 6 -0.000000580 0.000000150 0.000000139 14 6 -0.000000508 -0.000000035 0.000000713 15 6 -0.000000809 0.000000109 0.000000629 16 6 0.000000096 -0.000000114 0.000000748 17 6 0.000001345 -0.000000492 0.000001035 18 6 0.000001367 -0.000000362 0.000000404 19 6 0.000003411 -0.000000624 -0.000001409 20 6 0.000001780 -0.000000379 -0.000000116 21 6 0.000002406 -0.000000533 -0.000000029 22 6 0.000002849 -0.000000556 -0.000000461 23 6 0.000002611 -0.000000359 -0.000001220 24 6 0.000001998 -0.000000226 -0.000001348 25 6 0.000001543 -0.000000238 -0.000000764 26 6 -0.000001345 0.000000206 0.000000205 27 6 -0.000001752 0.000000461 -0.000000350 28 6 -0.000002426 0.000000579 -0.000000328 29 6 -0.000002718 0.000000586 0.000000184 30 6 -0.000002367 0.000000414 0.000000731 31 6 -0.000001622 0.000000227 0.000000688 32 1 -0.000000565 0.000000343 -0.000001419 33 1 -0.000001180 0.000000178 0.000000545 34 1 -0.000000038 0.000000053 -0.000000392 35 1 -0.000000689 -0.000000036 0.000001223 36 1 0.000001802 -0.000000631 0.000001370 37 1 0.000002557 -0.000000660 0.000000526 38 1 0.000003400 -0.000000721 -0.000000322 39 1 0.000001911 -0.000000154 -0.000001760 40 1 0.000001040 -0.000000097 -0.000000850 41 1 -0.000001503 0.000000483 -0.000000810 42 1 -0.000003255 0.000000705 0.000000184 43 1 -0.000002623 0.000000408 0.000001198 44 1 -0.000000343 -0.000000041 0.000000855 45 1 0.000000273 -0.000000096 0.000000277 46 1 -0.000000688 0.000000139 0.000000137 47 1 -0.000000745 -0.000000004 0.000001005 48 1 -0.000001373 0.000000219 0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003510 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000029 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= 1.36D-11 DEPred=-1.00D-12 R=-1.36D+01 Trust test=-1.36D+01 RLast= 1.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-6.66208215D-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= 1.66728371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000334 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 -0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.301745D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890278 8.119136 6.732516 2 9 0 -1.803772 10.940496 2.996054 3 9 0 2.389827 9.349991 -0.061227 4 8 0 1.184742 8.320880 4.460772 5 7 0 1.092983 11.284483 4.951490 6 7 0 2.380362 11.051873 5.318092 7 7 0 2.220249 12.969414 4.100026 8 7 0 -0.463668 7.306940 6.529713 9 7 0 3.539811 3.964055 12.103403 10 6 0 3.003850 12.093691 4.783389 11 6 0 1.024065 12.419381 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303654 4.407637 15 6 0 -1.270196 7.079252 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157585 7.392678 8.099640 18 6 0 -0.862689 7.023906 7.818928 19 6 0 2.790180 4.486670 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238647 6.219871 10.101287 22 6 0 0.645794 5.601358 10.966849 23 6 0 1.875802 5.122808 10.486942 24 6 0 2.198799 5.276646 9.130310 25 6 0 1.304632 5.896009 8.273030 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243578 9.251476 1.988597 28 6 0 1.342939 9.736414 0.693250 29 6 0 0.407536 10.602376 0.147272 30 6 0 -0.664470 10.996176 0.941097 31 6 0 -0.760944 10.509902 2.234352 32 1 0 4.070348 12.227335 4.902230 33 1 0 0.090703 12.798654 3.829358 34 1 0 1.032281 7.882794 5.316702 35 1 0 -2.099169 8.953715 4.149173 36 1 0 -2.714833 7.264415 9.016369 37 1 0 -1.179103 6.595641 10.492199 38 1 0 0.396905 5.487935 12.016530 39 1 0 3.148575 4.907462 8.758166 40 1 0 1.552450 6.009484 7.223283 41 1 0 1.997058 8.581103 2.381973 42 1 0 0.521070 10.960455 -0.869283 43 1 0 -1.421841 11.678355 0.572187 44 1 0 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6.225655 9.545144 5.027332 5.968516 18 C 2.547732 6.283743 8.836650 4.141416 5.495395 19 C 8.185857 11.530425 12.433128 8.066908 9.504882 20 C 3.980545 7.573194 9.575706 4.831142 6.284405 21 C 4.689027 8.672845 10.953685 6.185118 7.344654 22 C 6.064040 9.901532 11.777621 7.072150 8.287486 23 C 6.766773 10.173404 11.375287 6.857110 8.319872 24 C 6.303004 9.258988 10.055496 5.665709 7.401315 25 C 4.991267 7.934450 9.086665 4.519700 6.333488 26 C 5.212537 2.375383 3.627741 2.352383 2.869705 27 C 6.393413 3.626858 2.350610 2.642181 3.596461 28 C 7.550394 4.080994 1.347045 4.027776 4.537797 29 C 7.772226 3.622122 2.354021 4.941210 4.900573 30 C 6.839014 2.350311 3.611551 4.792171 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379328 32 H 8.287193 6.308308 5.978224 4.876679 3.123476 33 H 6.261986 2.781400 5.684707 4.652533 2.134586 34 H 4.176944 4.772645 5.737396 0.973540 3.421776 35 H 2.827727 2.316083 6.167300 3.358816 4.033116 36 H 2.444855 7.112510 10.621202 6.089029 6.869035 37 H 4.402769 8.686781 11.475997 6.703904 7.605726 38 H 6.756448 10.767654 12.835865 8.107759 9.165112 39 H 7.133432 9.701813 9.904214 5.828865 7.706013 40 H 4.942602 7.310852 8.057560 3.620667 5.761750 41 H 6.559473 4.515544 2.591270 2.246993 3.837711 42 H 8.803280 4.510668 2.595920 5.984756 5.857771 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722411 2.353768 6.364871 3.362122 2.057698 45 H 3.608896 3.924612 6.695733 2.604274 2.064520 46 H 4.261737 4.762674 5.517309 2.577103 5.221341 47 H 3.561547 4.510444 6.540254 3.914635 5.947737 48 H 4.657978 3.647271 4.821306 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880382 12.119893 7.633397 0.000000 10 C 1.326660 1.359378 6.163304 10.952664 0.000000 11 C 2.215242 1.322381 5.802419 11.828404 2.082995 12 C 2.447473 3.601515 3.330016 10.004797 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695357 6.873499 3.149659 10.342604 6.713840 16 C 4.969039 6.487230 1.306935 8.894886 6.191883 17 C 6.459078 8.140168 2.311142 7.761824 7.729001 18 C 5.744222 7.660536 1.378913 6.863048 7.061681 19 C 8.941314 11.189117 6.481600 1.169066 10.067377 20 C 6.237572 8.344116 2.458080 5.399326 7.546451 21 C 7.286042 9.360430 3.740119 4.834659 8.561284 22 C 8.038987 10.194137 4.881402 3.513952 9.270706 23 C 7.881968 10.123269 5.089519 2.593180 9.077236 24 C 6.922371 9.191458 4.239566 3.515749 8.125018 25 C 6.039188 8.263497 2.856004 4.837379 7.312741 26 C 3.643246 4.128040 4.446671 11.409489 4.248030 27 C 3.952119 4.385782 5.226629 11.642114 4.357477 28 C 4.918927 4.777875 6.574989 12.974513 5.004460 29 C 5.552609 4.951067 7.235638 14.029524 5.518918 30 C 5.332184 4.711062 6.699509 13.846436 5.424419 31 C 4.435199 4.291556 5.366327 12.599317 4.814526 32 H 2.100168 2.148739 6.885949 10.973613 1.081388 33 H 3.241929 2.153459 6.144768 12.585957 3.145405 34 H 3.443892 5.363327 2.010191 8.228216 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025154 36 H 7.347320 9.004026 3.354551 7.716394 8.599032 37 H 7.700597 9.645749 4.088898 5.638207 8.961928 38 H 8.930878 11.043920 5.844187 3.493941 10.136592 39 H 7.083647 9.357090 4.875633 3.497670 8.213506 40 H 5.453520 7.657762 2.495828 5.652342 6.713957 41 H 3.856478 4.717923 4.988228 10.872141 4.372494 42 H 6.461341 5.622914 8.310417 15.045033 6.277032 43 H 6.113333 5.232332 7.451140 14.734225 6.123192 44 H 3.296974 3.924174 3.825354 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029411 3.830986 46 H 5.624530 7.047694 2.957849 9.607869 6.689420 47 H 6.661498 7.842824 3.453826 10.519047 7.715660 48 H 5.895607 6.772262 4.157422 11.301405 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100246 4.665224 4.790985 3.907863 4.701208 18 C 6.752526 4.300294 4.268138 3.664742 4.344841 19 C 10.824858 8.918110 8.954649 8.915428 9.236511 20 C 7.604730 5.292655 5.291704 4.925258 5.461591 21 C 8.635642 6.386921 6.566386 6.147953 6.742717 22 C 9.596796 7.465776 7.634574 7.344875 7.855236 23 C 9.653681 7.627992 7.656015 7.542656 7.914032 24 C 8.744908 6.740534 6.597702 6.588671 6.859730 25 C 7.683106 5.526184 5.331794 5.225053 5.556331 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883236 3.605629 2.533142 3.606132 3.647278 28 C 4.445685 4.741535 3.805401 4.755037 4.661642 29 C 4.505434 5.089123 4.347359 5.119209 5.140531 30 C 3.956285 4.385211 3.843009 4.429215 4.714280 31 C 3.284798 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888662 34 H 4.666404 2.635005 1.925440 2.499081 3.044800 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605944 5.843114 4.944191 5.711594 37 H 8.835378 6.575815 6.874485 6.320231 7.015886 38 H 10.448271 8.352274 8.609774 8.280079 8.829041 39 H 9.027945 7.177379 6.926027 7.062039 7.208185 40 H 7.096719 4.991541 4.581048 4.591885 4.798157 41 H 4.367044 3.856998 2.731054 3.843269 3.763802 42 H 5.321655 6.136786 5.430822 6.169834 6.107951 43 H 4.457036 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700907 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735016 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424115 2.806148 24 C 5.537403 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716283 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638898 7.431944 28 C 6.124172 8.520644 7.937114 11.989096 8.813137 29 C 6.565298 8.951098 8.559979 13.004778 9.582454 30 C 5.851571 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787436 6.584072 11.507729 7.753432 32 H 7.057046 8.507908 7.740650 10.170741 8.059787 33 H 5.518748 7.246701 7.083314 11.545643 8.085256 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833329 2.705002 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643883 2.672602 3.409497 39 H 6.178501 5.896210 4.631603 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591471 2.151778 41 H 4.905262 7.166947 6.337468 9.912354 7.000302 42 H 7.629593 10.017275 9.638269 14.034360 10.657042 43 H 6.491892 8.693152 8.630864 13.643547 9.852467 44 H 3.087393 4.704214 4.657571 9.628750 5.810781 45 H 2.635487 3.934289 3.485103 7.940276 4.364390 46 H 2.767035 4.827865 4.182986 8.539181 5.062359 47 H 2.709160 4.544881 4.408954 9.405562 5.572302 48 H 3.437284 5.731459 5.399260 10.211816 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953350 6.729250 27 C 8.786544 9.710290 9.469291 8.228961 7.124394 28 C 10.167529 11.096465 10.839082 9.581545 8.497249 29 C 10.895243 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391080 9.145835 31 C 8.975846 10.115790 10.201885 9.148840 7.875293 32 H 9.038100 9.613051 9.299428 8.348140 7.687468 33 H 9.095380 10.151501 10.316424 9.440591 8.298575 34 H 5.222339 6.105611 5.921185 4.764072 3.572305 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376252 9.187214 8.812777 7.516661 6.511048 42 H 11.975129 12.993441 12.840455 11.623783 10.480671 43 H 11.045304 12.216956 12.334992 11.284165 10.008605 44 H 6.800201 7.975523 8.298643 7.513060 6.253807 45 H 5.387976 6.442661 6.650919 5.853923 4.671858 46 H 6.405686 7.389111 7.279690 6.133617 4.911919 47 H 6.747354 7.898613 8.070649 7.123014 5.823595 48 H 7.807942 8.906283 8.912278 7.802883 6.527035 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137271 5.033450 5.599907 6.218224 6.294825 33 H 3.331190 4.159326 4.558573 4.299044 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001686 4.064697 36 H 7.256385 8.307046 9.583872 9.977578 9.129077 37 H 8.385501 9.232232 10.594553 11.206644 10.528680 38 H 10.114414 10.744326 12.131003 12.924276 12.415009 39 H 8.172407 8.265987 9.571937 10.681425 10.616888 40 H 5.888069 6.165051 7.521651 8.513250 8.321519 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162338 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367959 3.681514 4.792438 5.532289 5.331659 47 H 4.013161 4.697799 5.624835 5.984402 5.466739 48 H 2.673780 3.133151 3.901838 4.280965 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916802 4.161133 0.000000 34 H 4.429248 5.317582 5.221536 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768309 9.359241 8.087269 5.301962 5.188678 37 H 9.148133 9.514225 9.191476 5.773453 6.829423 38 H 11.056752 10.465513 10.980444 7.143301 8.951946 39 H 9.446260 8.324570 9.793602 5.017467 8.071791 40 H 7.105982 7.098505 7.729699 2.723034 5.608295 41 H 3.368773 4.893387 4.849417 3.167186 4.476708 42 H 3.388084 6.892947 5.063736 6.928185 6.006460 43 H 2.136554 7.015325 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730984 2.411617 3.244076 46 H 4.338788 7.413632 6.377344 2.599426 3.061066 47 H 4.487574 8.574617 6.704549 3.878335 2.513375 48 H 3.170201 7.589855 5.745140 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958389 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448321 5.499926 42 H 11.038927 12.289242 14.000289 11.671774 9.542824 43 H 9.615556 11.148971 13.137813 11.564772 9.231445 44 H 5.563128 6.821616 8.796150 8.043344 5.808973 45 H 4.830387 5.587913 7.306129 6.369208 4.284218 46 H 5.851981 6.835933 8.407985 6.369385 4.053440 47 H 5.453080 6.920829 8.816594 7.552860 5.192771 48 H 6.739347 8.086655 9.892515 8.071560 5.697267 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469728 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493977 6.183937 4.677958 4.361586 47 H 4.837101 6.901371 6.074939 4.793385 4.918254 48 H 3.442178 5.181586 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849829964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2421 2213. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 1104 591. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000643 -0.000000417 0.000001532 2 9 -0.000001365 0.000000071 0.000001267 3 9 -0.000002735 0.000000747 -0.000000908 4 8 -0.000000477 0.000000158 -0.000000421 5 7 -0.000000459 0.000000108 -0.000000084 6 7 -0.000000290 0.000000218 -0.000000770 7 7 -0.000001025 0.000000255 -0.000000416 8 7 0.000000693 -0.000000181 0.000000231 9 7 0.000003596 -0.000000494 -0.000002039 10 6 -0.000000528 0.000000269 -0.000000874 11 6 -0.000000956 0.000000212 0.000000041 12 6 -0.000000264 0.000000048 0.000000406 13 6 -0.000000691 0.000000089 0.000000243 14 6 -0.000000445 0.000000021 0.000000708 15 6 -0.000000870 0.000000071 0.000000602 16 6 0.000000199 -0.000000168 0.000000781 17 6 0.000001336 -0.000000438 0.000001095 18 6 0.000001244 -0.000000372 0.000000421 19 6 0.000002975 -0.000000323 -0.000001813 20 6 0.000001762 -0.000000383 -0.000000155 21 6 0.000002414 -0.000000557 0.000000079 22 6 0.000003000 -0.000000635 -0.000000479 23 6 0.000002777 -0.000000497 -0.000001039 24 6 0.000002021 -0.000000280 -0.000001139 25 6 0.000001580 -0.000000228 -0.000000748 26 6 -0.000001393 0.000000329 0.000000214 27 6 -0.000001750 0.000000462 -0.000000378 28 6 -0.000002390 0.000000627 -0.000000371 29 6 -0.000002723 0.000000568 0.000000216 30 6 -0.000002400 0.000000437 0.000000759 31 6 -0.000001718 0.000000268 0.000000763 32 1 -0.000000565 0.000000353 -0.000001388 33 1 -0.000001069 0.000000147 0.000000624 34 1 -0.000000005 0.000000083 -0.000000411 35 1 -0.000000658 -0.000000047 0.000001238 36 1 0.000001817 -0.000000628 0.000001346 37 1 0.000002597 -0.000000669 0.000000515 38 1 0.000003404 -0.000000700 -0.000000399 39 1 0.000001839 -0.000000132 -0.000001764 40 1 0.000001049 -0.000000099 -0.000000873 41 1 -0.000001490 0.000000450 -0.000000789 42 1 -0.000003254 0.000000712 0.000000169 43 1 -0.000002600 0.000000391 0.000001198 44 1 -0.000000310 -0.000000085 0.000000859 45 1 0.000000251 -0.000000107 0.000000191 46 1 -0.000000689 0.000000130 0.000000128 47 1 -0.000000706 0.000000012 0.000000989 48 1 -0.000001372 0.000000204 0.000000646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003596 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000025 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 Trust test= 0.00D+00 RLast= 8.31D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-5.44086760D-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= 1.66728371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000359 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 -0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 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-3.14023 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.723091D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732518 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389831 9.349993 -0.061224 4 8 0 1.184742 8.320883 4.460774 5 7 0 1.092980 11.284485 4.951488 6 7 0 2.380359 11.051877 5.318093 7 7 0 2.220248 12.969415 4.100023 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539810 3.964047 12.103399 10 6 0 3.003848 12.093693 4.783390 11 6 0 1.024063 12.419382 4.223703 12 6 0 0.045828 10.324108 5.215891 13 6 0 0.056652 9.131727 4.223251 14 6 0 -1.257235 8.303654 4.407638 15 6 0 -1.270195 7.079252 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157584 7.392681 8.099642 18 6 0 -0.862688 7.023908 7.818930 19 6 0 2.790179 4.486664 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219874 10.101288 22 6 0 0.645795 5.601359 10.966849 23 6 0 1.875802 5.122804 10.486940 24 6 0 2.198797 5.276641 9.130308 25 6 0 1.304630 5.896006 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251477 1.988599 28 6 0 1.342942 9.736414 0.693252 29 6 0 0.407538 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760945 10.509899 2.234351 32 1 0 4.070345 12.227339 4.902232 33 1 0 0.090703 12.798654 3.829353 34 1 0 1.032282 7.882797 5.316705 35 1 0 -2.099170 8.953714 4.149173 36 1 0 -2.714831 7.264419 9.016372 37 1 0 -1.179098 6.595647 10.492202 38 1 0 0.396908 5.487938 12.016531 39 1 0 3.148571 4.907453 8.758163 40 1 0 1.552447 6.009479 7.223281 41 1 0 1.997060 8.581106 2.381976 42 1 0 0.521072 10.960453 -0.869284 43 1 0 -1.421842 11.678351 0.572183 44 1 0 -0.907443 10.855147 5.170799 45 1 0 0.181780 9.945581 6.231837 46 1 0 -0.407542 6.442086 3.701686 47 1 0 -2.179266 6.492771 3.644796 48 1 0 -1.228695 7.381412 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806424 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791635 0.000000 5 N 5.390531 3.511874 5.527329 3.005355 0.000000 6 N 6.195253 4.786571 5.642122 3.102067 1.358620 7 N 7.521481 4.639833 5.517695 4.776114 2.198799 8 N 2.566950 5.242648 7.467059 2.832992 4.553549 9 N 9.351854 12.655769 13.353236 9.107035 10.522624 10 C 7.371357 5.257157 5.601356 4.200872 2.081944 11 C 6.333112 3.419198 5.444912 4.108493 1.349967 12 C 3.972753 2.954429 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929559 5.584692 2.916127 5.039250 16 C 1.743193 4.193255 7.170871 2.972287 4.316165 17 C 1.712778 6.225655 9.545144 5.027331 5.968515 18 C 2.547732 6.283744 8.836649 4.141416 5.495396 19 C 8.185856 11.530427 12.433125 8.066907 9.504887 20 C 3.980545 7.573196 9.575704 4.831141 6.284407 21 C 4.689027 8.672847 10.953683 6.185117 7.344654 22 C 6.064040 9.901534 11.777619 7.072149 8.287488 23 C 6.766773 10.173407 11.375285 6.857110 8.319877 24 C 6.303004 9.258991 10.055494 5.665710 7.401322 25 C 4.991266 7.934452 9.086663 4.519700 6.333493 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772227 3.622122 2.354022 4.941210 4.900572 30 C 6.839015 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287190 6.308312 5.978223 4.876678 3.123476 33 H 6.261987 2.781404 5.684703 4.652531 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316082 6.167301 3.358816 4.033116 36 H 2.444855 7.112510 10.621202 6.089027 6.869034 37 H 4.402770 8.686782 11.475995 6.703902 7.605725 38 H 6.756448 10.767656 12.835863 8.107757 9.165113 39 H 7.133431 9.701816 9.904213 5.828866 7.706021 40 H 4.942601 7.310854 8.057559 3.620669 5.761757 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803281 4.510667 2.595920 5.984756 5.857769 43 H 7.264573 2.562312 4.511242 5.760903 5.065350 44 H 3.722410 2.353769 6.364869 3.362122 2.057698 45 H 3.608893 3.924613 6.695732 2.604274 2.064520 46 H 4.261738 4.762672 5.517310 2.577103 5.221341 47 H 3.561549 4.510442 6.540256 3.914635 5.947737 48 H 4.657980 3.647268 4.821308 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880387 12.119898 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952668 0.000000 11 C 2.215242 1.322381 5.802420 11.828410 2.082996 12 C 2.447473 3.601515 3.330018 10.004802 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342600 6.713839 16 C 4.969038 6.487230 1.306935 8.894885 6.191882 17 C 6.459075 8.140167 2.311142 7.761823 7.728998 18 C 5.744221 7.660536 1.378913 6.863047 7.061680 19 C 8.941318 11.189122 6.481599 1.169066 10.067381 20 C 6.237572 8.344117 2.458080 5.399326 7.546451 21 C 7.286040 9.360429 3.740119 4.834659 8.561282 22 C 8.038987 10.194138 4.881402 3.513952 9.270706 23 C 7.881971 10.123273 5.089519 2.593180 9.077239 24 C 6.922377 9.191464 4.239566 3.515748 8.125024 25 C 6.039192 8.263501 2.856004 4.837378 7.312745 26 C 3.643246 4.128039 4.446671 11.409489 4.248030 27 C 3.952118 4.385779 5.226628 11.642112 4.357476 28 C 4.918926 4.777872 6.574988 12.974510 5.004459 29 C 5.552609 4.951065 7.235638 14.029523 5.518918 30 C 5.332185 4.711062 6.699509 13.846436 5.424420 31 C 4.435200 4.291558 5.366327 12.599318 4.814528 32 H 2.100168 2.148739 6.885948 10.973616 1.081388 33 H 3.241929 2.153459 6.144770 12.585963 3.145405 34 H 3.443890 5.363325 2.010191 8.228215 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347316 9.004025 3.354551 7.716394 8.599030 37 H 7.700592 9.645746 4.088898 5.638207 8.961924 38 H 8.930877 11.043920 5.844187 3.493941 10.136591 39 H 7.083656 9.357098 4.875632 3.497669 8.213514 40 H 5.453527 7.657768 2.495828 5.652341 6.713963 41 H 3.856476 4.717919 4.988227 10.872138 4.372491 42 H 6.461341 5.622912 8.310417 15.045031 6.277032 43 H 6.113334 5.232334 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825357 10.739006 4.120956 45 H 2.625370 4.224163 2.732720 9.029417 3.830986 46 H 5.624530 7.047693 2.957848 9.607864 6.689419 47 H 6.661498 7.842824 3.453825 10.519042 7.715660 48 H 5.895608 6.772261 4.157422 11.301401 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396143 2.910351 2.515285 1.500156 2.483934 17 C 7.100246 4.665223 4.790984 3.907863 4.701208 18 C 6.752527 4.300295 4.268137 3.664742 4.344841 19 C 10.824864 8.918114 8.954650 8.915427 9.236508 20 C 7.604732 5.292658 5.291704 4.925257 5.461590 21 C 8.635643 6.386922 6.566385 6.147953 6.742717 22 C 9.596799 7.465779 7.634574 7.344875 7.855235 23 C 9.653686 7.627997 7.656016 7.542655 7.914029 24 C 8.744914 6.740539 6.597703 6.588671 6.859726 25 C 7.683111 5.526189 5.331796 5.225052 5.556328 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661643 29 C 4.505431 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385210 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728253 5.888662 34 H 4.666403 2.635005 1.925440 2.499082 3.044801 35 H 4.665939 2.759870 2.164427 1.094640 2.151881 36 H 7.970109 5.605943 5.843113 4.944191 5.711595 37 H 8.835377 6.575814 6.874484 6.320231 7.015887 38 H 10.448273 8.352276 8.609773 8.280079 8.829040 39 H 9.027953 7.177385 6.926029 7.062038 7.208181 40 H 7.096725 4.991547 4.581050 4.591884 4.798154 41 H 4.367040 3.856998 2.731054 3.843269 3.763803 42 H 5.321652 6.136785 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450629 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269872 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638896 7.431943 28 C 6.124172 8.520644 7.937114 11.989094 8.813136 29 C 6.565299 8.951099 8.559979 13.004777 9.582454 30 C 5.851572 8.152259 7.944985 12.773382 9.095205 31 C 4.507567 6.787436 6.584073 11.507730 7.753433 32 H 7.057045 8.507904 7.740648 10.170745 8.059786 33 H 5.518750 7.246703 7.083316 11.545649 8.085260 34 H 2.499447 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672602 3.409496 39 H 6.178501 5.896209 4.631602 2.673853 3.409481 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912352 7.000301 42 H 7.629593 10.017276 9.638269 14.034359 10.657041 43 H 6.491892 8.693153 8.630864 13.643548 9.852467 44 H 3.087394 4.704215 4.657573 9.628756 5.810784 45 H 2.635487 3.934287 3.485104 7.940281 4.364392 46 H 2.767035 4.827866 4.182985 8.539176 5.062357 47 H 2.709160 4.544883 4.408954 9.405558 5.572300 48 H 3.437284 5.731460 5.399260 10.211813 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729250 27 C 8.786543 9.710288 9.469290 8.228960 7.124393 28 C 10.167528 11.096464 10.839081 9.581545 8.497248 29 C 10.895242 11.921837 11.793653 10.595612 9.433060 30 C 10.339415 11.460216 11.492284 10.391081 9.145836 31 C 8.975847 10.115791 10.201886 9.148842 7.875294 32 H 9.038097 9.613050 9.299430 8.348145 7.687472 33 H 9.095383 10.151504 10.316430 9.440597 8.298580 34 H 5.222337 6.105610 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376250 9.187212 8.812775 7.516660 6.511046 42 H 11.975129 12.993440 12.840454 11.623783 10.480671 43 H 11.045305 12.216957 12.334993 11.284167 10.008606 44 H 6.800203 7.975527 8.298648 7.513066 6.253813 45 H 5.387978 6.442664 6.650924 5.853930 4.671865 46 H 6.405686 7.389109 7.279687 6.133613 4.911915 47 H 6.747354 7.898611 8.070646 7.123009 5.823591 48 H 7.807942 8.906281 8.912275 7.802880 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393700 1.385019 32 H 5.137271 5.033450 5.599907 6.218225 6.294827 33 H 3.331188 4.159323 4.558569 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940055 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129078 37 H 8.385500 9.232230 10.594552 11.206644 10.528680 38 H 10.114413 10.744325 12.131001 12.924275 12.415009 39 H 8.172408 8.265987 9.571936 10.681425 10.616889 40 H 5.888070 6.165051 7.521650 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367959 3.681515 4.792439 5.532289 5.331659 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280965 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317580 5.221536 0.000000 35 H 2.806974 7.024716 4.436371 3.509413 0.000000 36 H 7.768309 9.359238 8.087270 5.301960 5.188678 37 H 9.148133 9.514219 9.191477 5.773451 6.829424 38 H 11.056753 10.465510 10.980447 7.143300 8.951946 39 H 9.446261 8.324578 9.793609 5.017469 8.071790 40 H 7.105983 7.098511 7.729705 2.723037 5.608295 41 H 3.368773 4.893385 4.849413 3.167185 4.476708 42 H 3.388084 6.892948 5.063733 6.928185 6.006461 43 H 2.136554 7.015328 3.761918 6.552818 4.547227 44 H 2.960302 5.170436 2.563785 3.552278 2.465639 45 H 4.145731 4.700554 3.730985 2.411617 3.244074 46 H 4.338787 7.413632 6.377343 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878337 2.513375 48 H 3.170199 7.589856 5.745139 3.689991 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933409 10.244649 7.448320 5.499926 42 H 11.038927 12.289242 14.000288 11.671773 9.542824 43 H 9.615557 11.148972 13.137814 11.564774 9.231446 44 H 5.563129 6.821617 8.796153 8.043351 5.808979 45 H 4.830385 5.587912 7.306131 6.369216 4.284226 46 H 5.851982 6.835933 8.407983 6.369380 4.053435 47 H 5.453082 6.920830 8.816593 7.552854 5.192766 48 H 6.739348 8.086655 9.892514 8.071556 5.697263 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493977 6.183936 4.677959 4.361587 47 H 4.837102 6.901371 6.074938 4.793385 4.918254 48 H 3.442180 5.181587 4.690902 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850096451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1726 1606. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2780 2665. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000709 -0.000000391 0.000001533 2 9 -0.000001337 0.000000116 0.000001296 3 9 -0.000002721 0.000000773 -0.000000911 4 8 -0.000000459 0.000000184 -0.000000430 5 7 -0.000000439 0.000000169 -0.000000070 6 7 -0.000000231 0.000000084 -0.000000624 7 7 -0.000001055 0.000000348 -0.000000457 8 7 0.000000408 -0.000000058 0.000000063 9 7 0.000003642 -0.000000538 -0.000001964 10 6 -0.000000686 0.000000281 -0.000000926 11 6 -0.000000828 0.000000191 0.000000135 12 6 -0.000000285 -0.000000063 0.000000293 13 6 -0.000000643 0.000000133 0.000000184 14 6 -0.000000575 -0.000000056 0.000000865 15 6 -0.000000809 0.000000115 0.000000652 16 6 0.000000434 -0.000000250 0.000000790 17 6 0.000001395 -0.000000551 0.000001141 18 6 0.000001102 -0.000000273 0.000000420 19 6 0.000002880 -0.000000246 -0.000001939 20 6 0.000001735 -0.000000376 -0.000000037 21 6 0.000002459 -0.000000594 0.000000128 22 6 0.000003054 -0.000000633 -0.000000560 23 6 0.000002804 -0.000000498 -0.000001010 24 6 0.000001997 -0.000000292 -0.000001055 25 6 0.000001689 -0.000000304 -0.000000767 26 6 -0.000001375 0.000000250 0.000000183 27 6 -0.000001707 0.000000426 -0.000000340 28 6 -0.000002404 0.000000572 -0.000000354 29 6 -0.000002736 0.000000611 0.000000147 30 6 -0.000002378 0.000000397 0.000000785 31 6 -0.000001777 0.000000303 0.000000772 32 1 -0.000000520 0.000000349 -0.000001415 33 1 -0.000001142 0.000000159 0.000000562 34 1 -0.000000022 0.000000056 -0.000000413 35 1 -0.000000662 -0.000000047 0.000001209 36 1 0.000001851 -0.000000620 0.000001288 37 1 0.000002565 -0.000000660 0.000000509 38 1 0.000003388 -0.000000698 -0.000000404 39 1 0.000001839 -0.000000116 -0.000001774 40 1 0.000001033 -0.000000086 -0.000000889 41 1 -0.000001495 0.000000479 -0.000000808 42 1 -0.000003251 0.000000705 0.000000183 43 1 -0.000002620 0.000000410 0.000001192 44 1 -0.000000306 -0.000000051 0.000000851 45 1 0.000000278 -0.000000073 0.000000243 46 1 -0.000000704 0.000000145 0.000000126 47 1 -0.000000725 0.000000002 0.000000992 48 1 -0.000001373 0.000000213 0.000000607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003642 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000039 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 Trust test= 0.00D+00 RLast= 8.86D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-9.84942390D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000425 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 -0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 -0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 -0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 -0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 -0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 -0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 -0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 -0.00000 0.00000 -0.00000 -0.00000 1.98707 A40 2.13953 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2.09860 A59 2.08829 0.00000 0.00000 -0.00000 -0.00000 2.08829 A60 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 -0.00000 0.00000 -0.00000 -0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A68 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 -0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A78 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 -0.00000 0.00000 0.00000 0.00000 2.12053 A80 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A81 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A82 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 A83 2.15122 -0.00000 0.00000 -0.00000 -0.00000 2.15122 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12077 -0.00000 0.00000 -0.00000 -0.00000 -3.12078 D5 1.21597 0.00000 0.00000 0.00000 0.00000 1.21597 D6 -0.88240 0.00000 0.00000 0.00000 0.00000 -0.88239 D7 -2.97685 0.00000 0.00000 0.00000 0.00000 -2.97685 D8 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D9 3.04117 -0.00000 0.00000 -0.00000 -0.00000 3.04117 D10 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D11 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0.00000 0.00000 -3.14094 D30 1.21866 0.00000 0.00000 0.00000 0.00000 1.21866 D31 -2.95184 0.00000 0.00000 0.00000 0.00000 -2.95184 D32 -0.83302 0.00000 0.00000 0.00000 0.00000 -0.83302 D33 -2.95927 -0.00000 0.00000 0.00000 0.00000 -2.95926 D34 -0.84658 -0.00000 0.00000 0.00000 0.00000 -0.84658 D35 1.27224 -0.00000 0.00000 0.00000 0.00000 1.27224 D36 -0.87873 0.00000 0.00000 0.00000 0.00000 -0.87873 D37 1.23395 0.00000 0.00000 0.00000 0.00000 1.23395 D38 -2.93041 0.00000 0.00000 0.00000 0.00000 -2.93041 D39 -0.99108 -0.00000 0.00000 -0.00000 -0.00000 -0.99108 D40 1.14849 0.00000 0.00000 -0.00000 -0.00000 1.14849 D41 -3.07705 0.00000 0.00000 0.00000 0.00000 -3.07705 D42 -3.09853 -0.00000 0.00000 0.00000 0.00000 -3.09853 D43 -0.95895 -0.00000 0.00000 -0.00000 -0.00000 -0.95895 D44 1.09869 0.00000 0.00000 0.00000 0.00000 1.09869 D45 1.06548 -0.00000 0.00000 -0.00000 -0.00000 1.06548 D46 -3.07812 -0.00000 0.00000 -0.00000 -0.00000 -3.07812 D47 -1.02049 0.00000 0.00000 0.00000 0.00000 -1.02049 D48 0.01566 0.00000 0.00000 0.00000 0.00000 0.01566 D49 -3.09956 0.00000 0.00000 0.00000 0.00000 -3.09956 D50 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 D51 -1.01524 0.00000 0.00000 0.00000 0.00000 -1.01524 D52 -2.07864 0.00000 0.00000 0.00000 0.00000 -2.07864 D53 1.08932 0.00000 0.00000 0.00000 0.00000 1.08932 D54 1.02079 0.00000 0.00000 -0.00000 -0.00000 1.02079 D55 3.11785 0.00000 0.00000 -0.00000 -0.00000 3.11785 D56 -1.07039 0.00000 0.00000 -0.00000 -0.00000 -1.07039 D57 -1.11987 0.00000 0.00000 -0.00000 -0.00000 -1.11987 D58 0.97719 0.00000 0.00000 -0.00000 -0.00000 0.97719 D59 3.07214 0.00000 0.00000 -0.00000 -0.00000 3.07214 D60 3.09148 -0.00000 0.00000 -0.00000 -0.00000 3.09148 D61 -1.09465 -0.00000 0.00000 -0.00000 -0.00000 -1.09465 D62 1.00030 -0.00000 0.00000 -0.00000 -0.00000 1.00030 D63 2.27946 0.00000 0.00000 0.00000 0.00000 2.27947 D64 -0.86686 0.00000 0.00000 0.00000 0.00000 -0.86686 D65 -1.85464 -0.00000 0.00000 0.00000 0.00000 -1.85463 D66 1.28222 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-0.00000 3.13860 D85 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D86 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D87 -3.12735 0.00000 0.00000 0.00000 0.00000 -3.12735 D88 0.00890 0.00000 0.00000 0.00000 0.00000 0.00890 D89 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D90 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D91 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D92 -3.13587 -0.00000 0.00000 -0.00000 -0.00000 -3.13587 D93 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D98 -3.13541 -0.00000 0.00000 -0.00000 -0.00000 -3.13541 D99 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D100 0.00433 -0.00000 0.00000 0.00000 0.00000 0.00433 D101 -3.12288 -0.00000 0.00000 -0.00000 -0.00000 -3.12288 D102 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.417813D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890279 8.119134 6.732516 2 9 0 -1.803771 10.940496 2.996054 3 9 0 2.389827 9.349990 -0.061227 4 8 0 1.184741 8.320880 4.460772 5 7 0 1.092983 11.284483 4.951490 6 7 0 2.380362 11.051873 5.318091 7 7 0 2.220250 12.969414 4.100025 8 7 0 -0.463668 7.306940 6.529713 9 7 0 3.539812 3.964056 12.103403 10 6 0 3.003851 12.093690 4.783389 11 6 0 1.024065 12.419381 4.223707 12 6 0 0.045831 10.324106 5.215892 13 6 0 0.056653 9.131726 4.223250 14 6 0 -1.257235 8.303655 4.407637 15 6 0 -1.270198 7.079253 3.493594 16 6 0 -1.411893 7.883537 5.839436 17 6 0 -2.157586 7.392675 8.099639 18 6 0 -0.862689 7.023905 7.818928 19 6 0 2.790180 4.486672 11.374266 20 6 0 0.071712 6.376192 8.740875 21 6 0 -0.238647 6.219870 10.101287 22 6 0 0.645794 5.601357 10.966849 23 6 0 1.875803 5.122808 10.486942 24 6 0 2.198799 5.276647 9.130311 25 6 0 1.304633 5.896010 8.273030 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243578 9.251475 1.988597 28 6 0 1.342939 9.736413 0.693250 29 6 0 0.407536 10.602376 0.147272 30 6 0 -0.664469 10.996175 0.941097 31 6 0 -0.760944 10.509902 2.234352 32 1 0 4.070348 12.227335 4.902229 33 1 0 0.090704 12.798654 3.829359 34 1 0 1.032281 7.882794 5.316702 35 1 0 -2.099170 8.953716 4.149174 36 1 0 -2.714834 7.264412 9.016369 37 1 0 -1.179103 6.595639 10.492199 38 1 0 0.396904 5.487934 12.016530 39 1 0 3.148576 4.907464 8.758166 40 1 0 1.552451 6.009485 7.223283 41 1 0 1.997057 8.581103 2.381973 42 1 0 0.521070 10.960454 -0.869283 43 1 0 -1.421840 11.678355 0.572187 44 1 0 -0.907440 10.855145 5.170802 45 1 0 0.181783 9.945578 6.231838 46 1 0 -0.407545 6.442087 3.701683 47 1 0 -2.179270 6.492773 3.644794 48 1 0 -1.228698 7.381414 2.443964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806426 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669830 4.235445 4.791636 0.000000 5 N 5.390535 3.511871 5.527331 3.005356 0.000000 6 N 6.195257 4.786568 5.642123 3.102068 1.358620 7 N 7.521485 4.639828 5.517699 4.776116 2.198799 8 N 2.566949 5.242648 7.467059 2.832992 4.553548 9 N 9.351853 12.655765 13.353238 9.107034 10.522617 10 C 7.371361 5.257152 5.601358 4.200873 2.081944 11 C 6.333114 3.419194 5.444917 4.108494 1.349967 12 C 3.972756 2.954428 5.855868 2.424920 1.445254 13 C 4.000770 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767842 3.929561 5.584691 2.916127 5.039250 16 C 1.743193 4.193255 7.170870 2.972288 4.316165 17 C 1.712778 6.225657 9.545144 5.027332 5.968518 18 C 2.547731 6.283744 8.836649 4.141416 5.495396 19 C 8.185856 11.530424 12.433126 8.066906 9.504881 20 C 3.980545 7.573195 9.575705 4.831141 6.284406 21 C 4.689027 8.672846 10.953684 6.185118 7.344655 22 C 6.064040 9.901532 11.777620 7.072150 8.287487 23 C 6.766773 10.173404 11.375286 6.857109 8.319872 24 C 6.303004 9.258988 10.055494 5.665709 7.401315 25 C 4.991267 7.934450 9.086664 4.519699 6.333488 26 C 5.212538 2.375383 3.627741 2.352383 2.869705 27 C 6.393414 3.626858 2.350610 2.642181 3.596461 28 C 7.550395 4.080994 1.347045 4.027776 4.537797 29 C 7.772227 3.622122 2.354022 4.941210 4.900573 30 C 6.839016 2.350311 3.611551 4.792171 4.388053 31 C 5.521170 1.361283 4.067239 3.678920 3.379328 32 H 8.287195 6.308307 5.978223 4.876679 3.123476 33 H 6.261988 2.781399 5.684708 4.652533 2.134586 34 H 4.176944 4.772646 5.737396 0.973540 3.421776 35 H 2.827727 2.316083 6.167300 3.358816 4.033116 36 H 2.444855 7.112512 10.621202 6.089029 6.869038 37 H 4.402769 8.686782 11.475997 6.703904 7.605728 38 H 6.756448 10.767655 12.835864 8.107758 9.165113 39 H 7.133432 9.701812 9.904213 5.828864 7.706012 40 H 4.942602 7.310852 8.057558 3.620666 5.761749 41 H 6.559473 4.515544 2.591270 2.246993 3.837711 42 H 8.803281 4.510668 2.595920 5.984756 5.857771 43 H 7.264573 2.562312 4.511242 5.760903 5.065349 44 H 3.722413 2.353768 6.364871 3.362122 2.057698 45 H 3.608898 3.924612 6.695733 2.604274 2.064520 46 H 4.261737 4.762673 5.517308 2.577103 5.221341 47 H 3.561546 4.510444 6.540254 3.914635 5.947737 48 H 4.657977 3.647270 4.821306 3.282499 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277342 0.000000 8 N 4.856033 6.720893 0.000000 9 N 9.880381 12.119891 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952662 0.000000 11 C 2.215242 1.322381 5.802419 11.828403 2.082995 12 C 2.447473 3.601515 3.330016 10.004796 3.473956 13 C 3.207065 4.407288 2.986695 10.046592 4.215799 14 C 4.649059 5.827250 2.475156 10.053287 5.715104 15 C 5.695357 6.873498 3.149659 10.342604 6.713839 16 C 4.969039 6.487230 1.306935 8.894886 6.191883 17 C 6.459080 8.140170 2.311142 7.761823 7.729003 18 C 5.744223 7.660537 1.378913 6.863047 7.061682 19 C 8.941313 11.189116 6.481599 1.169066 10.067375 20 C 6.237572 8.344117 2.458081 5.399325 7.546451 21 C 7.286043 9.360431 3.740119 4.834658 8.561285 22 C 8.038987 10.194138 4.881402 3.513951 9.270706 23 C 7.881967 10.123269 5.089520 2.593179 9.077236 24 C 6.922371 9.191458 4.239567 3.515748 8.125018 25 C 6.039187 8.263496 2.856005 4.837378 7.312741 26 C 3.643245 4.128039 4.446670 11.409488 4.248030 27 C 3.952119 4.385782 5.226628 11.642113 4.357477 28 C 4.918927 4.777875 6.574988 12.974511 5.004460 29 C 5.552609 4.951067 7.235637 14.029522 5.518917 30 C 5.332183 4.711061 6.699508 13.846435 5.424418 31 C 4.435198 4.291556 5.366327 12.599316 4.814525 32 H 2.100168 2.148739 6.885949 10.973612 1.081388 33 H 3.241929 2.153459 6.144767 12.585955 3.145405 34 H 3.443892 5.363327 2.010190 8.228215 4.680081 35 H 5.082798 5.897934 3.324712 10.952834 6.025154 36 H 7.347322 9.004029 3.354551 7.716393 8.599035 37 H 7.700598 9.645750 4.088899 5.638206 8.961930 38 H 8.930879 11.043920 5.844187 3.493940 10.136593 39 H 7.083646 9.357089 4.875633 3.497669 8.213504 40 H 5.453519 7.657761 2.495829 5.652341 6.713955 41 H 3.856477 4.717923 4.988227 10.872139 4.372494 42 H 6.461341 5.622914 8.310417 15.045031 6.277032 43 H 6.113332 5.232332 7.451140 14.734224 6.123191 44 H 3.296974 3.924173 3.825354 10.739000 4.120956 45 H 2.625371 4.224163 2.732718 9.029410 3.830986 46 H 5.624530 7.047694 2.957850 9.607869 6.689420 47 H 6.661498 7.842824 3.453826 10.519047 7.715660 48 H 5.895608 6.772261 4.157423 11.301406 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500155 2.483934 17 C 7.100248 4.665226 4.790986 3.907863 4.701207 18 C 6.752527 4.300295 4.268138 3.664742 4.344841 19 C 10.824857 8.918109 8.954648 8.915427 9.236511 20 C 7.604730 5.292656 5.291704 4.925258 5.461591 21 C 8.635643 6.386922 6.566386 6.147953 6.742718 22 C 9.596796 7.465777 7.634573 7.344875 7.855236 23 C 9.653680 7.627992 7.656015 7.542656 7.914032 24 C 8.744907 6.740533 6.597701 6.588672 6.859731 25 C 7.683105 5.526184 5.331794 5.225053 5.556332 26 C 3.246001 2.521869 1.519405 2.531644 3.014470 27 C 3.883237 3.605630 2.533142 3.606132 3.647277 28 C 4.445686 4.741536 3.805401 4.755037 4.661642 29 C 4.505434 5.089123 4.347359 5.119209 5.140530 30 C 3.956284 4.385211 3.843009 4.429215 4.714279 31 C 3.284798 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888662 34 H 4.666404 2.635005 1.925440 2.499081 3.044800 35 H 4.665938 2.759870 2.164427 1.094640 2.151881 36 H 7.970112 5.605946 5.843114 4.944191 5.711594 37 H 8.835379 6.575816 6.874486 6.320231 7.015886 38 H 10.448272 8.352275 8.609773 8.280079 8.829041 39 H 9.027944 7.177378 6.926027 7.062039 7.208187 40 H 7.096718 4.991540 4.581047 4.591885 4.798159 41 H 4.367044 3.856999 2.731054 3.843269 3.763802 42 H 5.321656 6.136786 5.430822 6.169834 6.107950 43 H 4.457036 5.054903 4.690579 5.111397 5.450629 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221617 46 H 6.168473 4.191474 2.778790 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430128 0.000000 18 C 2.226877 1.375335 0.000000 19 C 7.735015 6.606696 5.693982 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714599 1.404093 22 C 5.977690 4.391884 3.769425 2.450899 2.425881 23 C 6.326917 5.207661 4.269872 1.424114 2.806148 24 C 5.537403 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212166 5.755862 10.343487 6.781644 27 C 4.873576 7.236566 6.587199 10.638896 7.431944 28 C 6.124172 8.520645 7.937114 11.989094 8.813136 29 C 6.565298 8.951099 8.559979 13.004777 9.582454 30 C 5.851571 8.152260 7.944985 12.773381 9.095205 31 C 4.507567 6.787437 6.584073 11.507728 7.753432 32 H 7.057047 8.507910 7.740651 10.170740 8.059787 33 H 5.518748 7.246703 7.083315 11.545642 8.085257 34 H 2.499448 4.261479 3.254187 7.163653 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218591 6.601568 2.937629 37 H 4.833330 2.705002 2.725786 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631603 2.673853 3.409480 40 H 3.770204 4.055316 2.686400 4.591470 2.151778 41 H 4.905262 7.166947 6.337467 9.912353 7.000302 42 H 7.629593 10.017276 9.638269 14.034358 10.657041 43 H 6.491892 8.693154 8.630864 13.643546 9.852467 44 H 3.087393 4.704216 4.657572 9.628749 5.810781 45 H 2.635487 3.934291 3.485104 7.940275 4.364390 46 H 2.767035 4.827865 4.182986 8.539181 5.062360 47 H 2.709160 4.544881 4.408954 9.405562 5.572302 48 H 3.437284 5.731459 5.399260 10.211817 6.507889 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076065 9.126251 9.080035 7.953349 6.729249 27 C 8.786544 9.710289 9.469290 8.228960 7.124393 28 C 10.167529 11.096464 10.839081 9.581544 8.497248 29 C 10.895243 11.921837 11.793652 10.595612 9.433059 30 C 10.339415 11.460216 11.492283 10.391079 9.145835 31 C 8.975847 10.115790 10.201884 9.148840 7.875293 32 H 9.038102 9.613052 9.299427 8.348139 7.687468 33 H 9.095381 10.151501 10.316424 9.440590 8.298574 34 H 5.222339 6.105610 5.921184 4.764071 3.572304 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403401 38 H 2.146581 1.084731 2.158726 3.409065 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142796 1.084555 41 H 8.376252 9.187213 8.812776 7.516660 6.511046 42 H 11.975129 12.993441 12.840454 11.623782 10.480671 43 H 11.045305 12.216956 12.334991 11.284165 10.008604 44 H 6.800202 7.975524 8.298643 7.513060 6.253807 45 H 5.387977 6.442662 6.650919 5.853923 4.671858 46 H 6.405687 7.389112 7.279691 6.133619 4.911921 47 H 6.747354 7.898613 8.070650 7.123015 5.823596 48 H 7.807943 8.906283 8.912279 7.802885 6.527036 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379526 2.720222 2.393701 1.385019 32 H 5.137270 5.033450 5.599907 6.218223 6.294824 33 H 3.331190 4.159327 4.558574 4.299045 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728791 3.991330 4.940054 5.001687 4.064697 36 H 7.256385 8.307047 9.583873 9.977579 9.129078 37 H 8.385501 9.232232 10.594553 11.206645 10.528681 38 H 10.114414 10.744326 12.131002 12.924276 12.415009 39 H 8.172406 8.265986 9.571935 10.681424 10.616887 40 H 5.888068 6.165050 7.521649 8.513249 8.321519 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367958 3.681513 4.792437 5.532287 5.331658 47 H 4.013161 4.697799 5.624835 5.984401 5.466739 48 H 2.673779 3.133151 3.901837 4.280964 3.955182 31 32 33 34 35 31 C 0.000000 32 H 5.780011 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317582 5.221536 0.000000 35 H 2.806974 7.024715 4.436370 3.509413 0.000000 36 H 7.768310 9.359244 8.087271 5.301962 5.188678 37 H 9.148133 9.514227 9.191477 5.773453 6.829423 38 H 11.056752 10.465514 10.980444 7.143301 8.951945 39 H 9.446259 8.324568 9.793601 5.017466 8.071791 40 H 7.105981 7.098504 7.729699 2.723033 5.608295 41 H 3.368773 4.893387 4.849418 3.167186 4.476708 42 H 3.388084 6.892947 5.063737 6.928185 6.006460 43 H 2.136554 7.015324 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563784 3.552278 2.465639 45 H 4.145731 4.700555 3.730984 2.411617 3.244075 46 H 4.338787 7.413632 6.377343 2.599428 3.061066 47 H 4.487574 8.574617 6.704549 3.878336 2.513375 48 H 3.170200 7.589855 5.745139 3.689991 2.477416 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673302 2.456500 0.000000 39 H 6.324670 4.958388 4.304134 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933411 10.244650 7.448319 5.499925 42 H 11.038928 12.289243 14.000288 11.671772 9.542823 43 H 9.615557 11.148972 13.137813 11.564771 9.231445 44 H 5.563131 6.821617 8.796150 8.043343 5.808972 45 H 4.830389 5.587914 7.306130 6.369207 4.284218 46 H 5.851981 6.835933 8.407985 6.369387 4.053442 47 H 5.453079 6.920828 8.816594 7.552862 5.192772 48 H 6.739346 8.086655 9.892515 8.071562 5.697268 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469728 7.181296 6.132355 1.771868 0.000000 46 H 3.478382 6.493975 6.183935 4.677958 4.361587 47 H 4.837101 6.901370 6.074939 4.793385 4.918254 48 H 3.442178 5.181585 4.690902 4.427827 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420620 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850018832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2379. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2972 2514. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2379. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2058 1014. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000556 -0.000000362 0.000001471 2 9 -0.000001482 0.000000121 0.000001351 3 9 -0.000002773 0.000000765 -0.000000883 4 8 -0.000000470 0.000000177 -0.000000466 5 7 -0.000000501 0.000000049 -0.000000059 6 7 -0.000000280 0.000000278 -0.000000811 7 7 -0.000000885 0.000000223 -0.000000375 8 7 0.000000915 -0.000000382 0.000000565 9 7 0.000003469 -0.000000405 -0.000002165 10 6 -0.000000540 0.000000302 -0.000000889 11 6 -0.000000979 0.000000158 0.000000073 12 6 -0.000000207 0.000000085 0.000000368 13 6 -0.000000623 0.000000108 0.000000201 14 6 -0.000000389 0.000000048 0.000000590 15 6 -0.000000874 0.000000073 0.000000573 16 6 -0.000000104 -0.000000054 0.000000758 17 6 0.000001328 -0.000000395 0.000000965 18 6 0.000001501 -0.000000454 0.000000409 19 6 0.000003512 -0.000000701 -0.000001275 20 6 0.000001802 -0.000000387 -0.000000199 21 6 0.000002371 -0.000000503 -0.000000084 22 6 0.000002781 -0.000000544 -0.000000398 23 6 0.000002581 -0.000000359 -0.000001239 24 6 0.000002027 -0.000000217 -0.000001434 25 6 0.000001432 -0.000000157 -0.000000761 26 6 -0.000001376 0.000000283 0.000000231 27 6 -0.000001788 0.000000490 -0.000000376 28 6 -0.000002409 0.000000632 -0.000000362 29 6 -0.000002721 0.000000558 0.000000251 30 6 -0.000002368 0.000000438 0.000000711 31 6 -0.000001576 0.000000195 0.000000673 32 1 -0.000000609 0.000000347 -0.000001394 33 1 -0.000001123 0.000000171 0.000000599 34 1 -0.000000032 0.000000080 -0.000000391 35 1 -0.000000684 -0.000000039 0.000001241 36 1 0.000001767 -0.000000633 0.000001419 37 1 0.000002592 -0.000000671 0.000000534 38 1 0.000003411 -0.000000722 -0.000000316 39 1 0.000001921 -0.000000170 -0.000001764 40 1 0.000001056 -0.000000110 -0.000000834 41 1 -0.000001496 0.000000453 -0.000000791 42 1 -0.000003257 0.000000709 0.000000176 43 1 -0.000002603 0.000000391 0.000001201 44 1 -0.000000352 -0.000000070 0.000000863 45 1 0.000000250 -0.000000128 0.000000235 46 1 -0.000000669 0.000000121 0.000000141 47 1 -0.000000730 0.000000002 0.000001002 48 1 -0.000001370 0.000000209 0.000000666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003512 RMS 0.000001158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000050 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 Trust test= 0.00D+00 RLast= 1.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.43629709D-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= 1.66728372D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 0.00000 0.00000 -0.00000 -0.00000 1.92616 A23 1.86419 0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 -0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 -0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 -0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 -0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 -0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 -0.00000 0.00000 -0.00000 -0.00000 2.10245 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A51 2.11139 0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A53 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A54 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A55 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A56 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.050064D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890277 8.119138 6.732517 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389830 9.349993 -0.061224 4 8 0 1.184742 8.320883 4.460773 5 7 0 1.092981 11.284484 4.951489 6 7 0 2.380359 11.051876 5.318093 7 7 0 2.220248 12.969415 4.100024 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539810 3.964048 12.103400 10 6 0 3.003849 12.093692 4.783390 11 6 0 1.024064 12.419381 4.223704 12 6 0 0.045829 10.324107 5.215891 13 6 0 0.056653 9.131727 4.223250 14 6 0 -1.257234 8.303654 4.407637 15 6 0 -1.270195 7.079251 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157584 7.392681 8.099641 18 6 0 -0.862688 7.023908 7.818929 19 6 0 2.790179 4.486665 11.374264 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238645 6.219874 10.101288 22 6 0 0.645795 5.601359 10.966849 23 6 0 1.875802 5.122804 10.486940 24 6 0 2.198797 5.276641 9.130309 25 6 0 1.304631 5.896007 8.273029 26 6 0 0.169395 9.633573 2.793554 27 6 0 1.243580 9.251477 1.988598 28 6 0 1.342941 9.736415 0.693251 29 6 0 0.407537 10.602376 0.147272 30 6 0 -0.664470 10.996173 0.941096 31 6 0 -0.760946 10.509900 2.234351 32 1 0 4.070346 12.227338 4.902233 33 1 0 0.090703 12.798654 3.829354 34 1 0 1.032282 7.882797 5.316704 35 1 0 -2.099169 8.953714 4.149172 36 1 0 -2.714831 7.264420 9.016371 37 1 0 -1.179099 6.595647 10.492201 38 1 0 0.396907 5.487938 12.016531 39 1 0 3.148571 4.907454 8.758163 40 1 0 1.552447 6.009480 7.223281 41 1 0 1.997059 8.581106 2.381975 42 1 0 0.521071 10.960454 -0.869283 43 1 0 -1.421842 11.678352 0.572184 44 1 0 -0.907442 10.855146 5.170800 45 1 0 0.181780 9.945580 6.231837 46 1 0 -0.407542 6.442085 3.701686 47 1 0 -2.179266 6.492770 3.644795 48 1 0 -1.228694 7.381411 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806423 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669829 4.235445 4.791635 0.000000 5 N 5.390530 3.511874 5.527329 3.005355 0.000000 6 N 6.195252 4.786571 5.642123 3.102067 1.358620 7 N 7.521481 4.639833 5.517695 4.776114 2.198799 8 N 2.566950 5.242648 7.467060 2.832993 4.553549 9 N 9.351854 12.655768 13.353237 9.107035 10.522623 10 C 7.371356 5.257157 5.601357 4.200872 2.081944 11 C 6.333111 3.419198 5.444912 4.108493 1.349967 12 C 3.972752 2.954429 5.855867 2.424920 1.445254 13 C 4.000769 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862306 2.442615 3.834663 15 C 3.767844 3.929560 5.584692 2.916127 5.039250 16 C 1.743193 4.193254 7.170871 2.972288 4.316165 17 C 1.712778 6.225654 9.545144 5.027331 5.968514 18 C 2.547732 6.283743 8.836649 4.141416 5.495395 19 C 8.185857 11.530426 12.433126 8.066908 9.504886 20 C 3.980545 7.573195 9.575705 4.831142 6.284406 21 C 4.689027 8.672846 10.953684 6.185117 7.344654 22 C 6.064040 9.901533 11.777620 7.072149 8.287488 23 C 6.766773 10.173406 11.375286 6.857110 8.319876 24 C 6.303004 9.258990 10.055495 5.665710 7.401320 25 C 4.991266 7.934451 9.086664 4.519700 6.333492 26 C 5.212537 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537795 29 C 7.772226 3.622122 2.354021 4.941210 4.900572 30 C 6.839014 2.350311 3.611551 4.792170 4.388053 31 C 5.521168 1.361283 4.067239 3.678920 3.379329 32 H 8.287190 6.308311 5.978223 4.876678 3.123476 33 H 6.261986 2.781404 5.684703 4.652531 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316082 6.167300 3.358816 4.033116 36 H 2.444855 7.112509 10.621202 6.089028 6.869033 37 H 4.402770 8.686781 11.475996 6.703903 7.605724 38 H 6.756449 10.767655 12.835863 8.107758 9.165113 39 H 7.133432 9.701815 9.904213 5.828866 7.706020 40 H 4.942601 7.310854 8.057559 3.620669 5.761755 41 H 6.559473 4.515543 2.591270 2.246993 3.837709 42 H 8.803280 4.510668 2.595920 5.984756 5.857770 43 H 7.264572 2.562312 4.511242 5.760903 5.065350 44 H 3.722409 2.353768 6.364869 3.362122 2.057698 45 H 3.608892 3.924613 6.695732 2.604274 2.064520 46 H 4.261738 4.762673 5.517311 2.577103 5.221341 47 H 3.561550 4.510442 6.540256 3.914635 5.947737 48 H 4.657980 3.647270 4.821308 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880386 12.119897 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952667 0.000000 11 C 2.215242 1.322381 5.802420 11.828409 2.082996 12 C 2.447473 3.601515 3.330018 10.004801 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342600 6.713839 16 C 4.969038 6.487230 1.306935 8.894886 6.191882 17 C 6.459074 8.140166 2.311142 7.761824 7.728998 18 C 5.744220 7.660536 1.378913 6.863047 7.061680 19 C 8.941317 11.189121 6.481599 1.169066 10.067379 20 C 6.237572 8.344117 2.458080 5.399326 7.546450 21 C 7.286040 9.360429 3.740119 4.834659 8.561282 22 C 8.038986 10.194138 4.881402 3.513952 9.270705 23 C 7.881970 10.123272 5.089519 2.593180 9.077238 24 C 6.922376 9.191463 4.239566 3.515749 8.125023 25 C 6.039191 8.263500 2.856004 4.837378 7.312744 26 C 3.643246 4.128039 4.446671 11.409489 4.248031 27 C 3.952118 4.385779 5.226629 11.642113 4.357476 28 C 4.918926 4.777872 6.574989 12.974511 5.004459 29 C 5.552609 4.951065 7.235638 14.029523 5.518918 30 C 5.332185 4.711063 6.699509 13.846436 5.424421 31 C 4.435200 4.291558 5.366327 12.599317 4.814528 32 H 2.100168 2.148739 6.885948 10.973615 1.081388 33 H 3.241929 2.153459 6.144769 12.585962 3.145405 34 H 3.443890 5.363325 2.010191 8.228216 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347316 9.004024 3.354551 7.716394 8.599029 37 H 7.700592 9.645746 4.088898 5.638207 8.961924 38 H 8.930877 11.043919 5.844187 3.493941 10.136590 39 H 7.083654 9.357097 4.875632 3.497669 8.213512 40 H 5.453526 7.657767 2.495828 5.652341 6.713961 41 H 3.856476 4.717919 4.988227 10.872139 4.372491 42 H 6.461342 5.622912 8.310417 15.045032 6.277032 43 H 6.113334 5.232334 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825356 10.739005 4.120956 45 H 2.625370 4.224163 2.732719 9.029415 3.830986 46 H 5.624530 7.047694 2.957848 9.607864 6.689420 47 H 6.661498 7.842824 3.453825 10.519043 7.715660 48 H 5.895607 6.772261 4.157421 11.301401 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910351 2.515285 1.500156 2.483934 17 C 7.100245 4.665223 4.790984 3.907863 4.701208 18 C 6.752526 4.300294 4.268137 3.664742 4.344841 19 C 10.824863 8.918114 8.954650 8.915427 9.236508 20 C 7.604731 5.292657 5.291704 4.925257 5.461590 21 C 8.635642 6.386921 6.566385 6.147953 6.742717 22 C 9.596798 7.465778 7.634574 7.344875 7.855235 23 C 9.653684 7.627996 7.656016 7.542655 7.914029 24 C 8.744913 6.740538 6.597703 6.588671 6.859726 25 C 7.683109 5.526188 5.331796 5.225052 5.556328 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445682 4.741535 3.805401 4.755037 4.661644 29 C 4.505431 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385210 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666403 2.635005 1.925440 2.499081 3.044800 35 H 4.665940 2.759870 2.164427 1.094640 2.151881 36 H 7.970108 5.605942 5.843113 4.944191 5.711595 37 H 8.835376 6.575814 6.874484 6.320231 7.015887 38 H 10.448272 8.352275 8.609773 8.280079 8.829040 39 H 9.027951 7.177384 6.926029 7.062037 7.208181 40 H 7.096724 4.991546 4.581050 4.591884 4.798154 41 H 4.367040 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136785 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168474 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587199 10.638897 7.431944 28 C 6.124172 8.520644 7.937114 11.989095 8.813136 29 C 6.565299 8.951098 8.559979 13.004778 9.582454 30 C 5.851571 8.152259 7.944985 12.773382 9.095205 31 C 4.507566 6.787435 6.584072 11.507730 7.753432 32 H 7.057045 8.507904 7.740648 10.170744 8.059786 33 H 5.518749 7.246702 7.083316 11.545648 8.085259 34 H 2.499448 4.261478 3.254187 7.163654 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672602 3.409496 39 H 6.178500 5.896210 4.631602 2.673853 3.409480 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912353 7.000301 42 H 7.629593 10.017275 9.638269 14.034359 10.657041 43 H 6.491892 8.693152 8.630864 13.643548 9.852467 44 H 3.087394 4.704214 4.657572 9.628755 5.810783 45 H 2.635486 3.934286 3.485103 7.940280 4.364391 46 H 2.767035 4.827865 4.182985 8.539176 5.062357 47 H 2.709160 4.544883 4.408955 9.405558 5.572300 48 H 3.437284 5.731460 5.399260 10.211813 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953350 6.729250 27 C 8.786543 9.710289 9.469291 8.228961 7.124394 28 C 10.167528 11.096464 10.839082 9.581545 8.497249 29 C 10.895242 11.921837 11.793653 10.595613 9.433060 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975846 10.115791 10.201885 9.148842 7.875294 32 H 9.038097 9.613049 9.299429 8.348144 7.687471 33 H 9.095382 10.151503 10.316429 9.440596 8.298579 34 H 5.222338 6.105610 5.921185 4.764072 3.572306 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142796 1.084555 41 H 8.376251 9.187212 8.812776 7.516661 6.511047 42 H 11.975129 12.993440 12.840454 11.623783 10.480671 43 H 11.045304 12.216956 12.334993 11.284166 10.008605 44 H 6.800202 7.975526 8.298647 7.513065 6.253811 45 H 5.387977 6.442663 6.650923 5.853929 4.671863 46 H 6.405685 7.389109 7.279686 6.133612 4.911915 47 H 6.747354 7.898611 8.070646 7.123010 5.823591 48 H 7.807942 8.906281 8.912275 7.802880 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137271 5.033450 5.599907 6.218225 6.294827 33 H 3.331188 4.159323 4.558569 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977578 9.129077 37 H 8.385500 9.232230 10.594552 11.206644 10.528680 38 H 10.114413 10.744325 12.131002 12.924276 12.415009 39 H 8.172408 8.265987 9.571937 10.681426 10.616889 40 H 5.888070 6.165051 7.521651 8.513250 8.321520 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428800 5.662860 6.124074 5.460021 46 H 3.367960 3.681516 4.792440 5.532290 5.331660 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133153 3.901839 4.280966 3.955183 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317580 5.221536 0.000000 35 H 2.806973 7.024716 4.436371 3.509413 0.000000 36 H 7.768308 9.359237 8.087269 5.301961 5.188678 37 H 9.148132 9.514219 9.191476 5.773451 6.829424 38 H 11.056752 10.465510 10.980446 7.143300 8.951946 39 H 9.446261 8.324576 9.793608 5.017468 8.071790 40 H 7.105983 7.098510 7.729704 2.723036 5.608294 41 H 3.368773 4.893385 4.849413 3.167185 4.476708 42 H 3.388084 6.892949 5.063733 6.928185 6.006460 43 H 2.136554 7.015328 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338788 7.413632 6.377344 2.599428 3.061066 47 H 4.487573 8.574617 6.704550 3.878336 2.513375 48 H 3.170200 7.589856 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933409 10.244649 7.448320 5.499926 42 H 11.038927 12.289242 14.000288 11.671773 9.542824 43 H 9.615555 11.148971 13.137813 11.564773 9.231446 44 H 5.563128 6.821616 8.796152 8.043349 5.808978 45 H 4.830384 5.587911 7.306130 6.369214 4.284224 46 H 5.851982 6.835933 8.407983 6.369379 4.053435 47 H 5.453082 6.920830 8.816593 7.552855 5.192766 48 H 6.739348 8.086655 9.892514 8.071555 5.697263 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469727 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493978 6.183937 4.677959 4.361587 47 H 4.837102 6.901372 6.074939 4.793386 4.918254 48 H 3.442179 5.181587 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696812 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850351911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000002 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1104 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3203 2673. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 Conv=0.31D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000728 -0.000000395 0.000001492 2 9 -0.000001436 0.000000148 0.000001346 3 9 -0.000002722 0.000000767 -0.000000911 4 8 -0.000000478 0.000000178 -0.000000431 5 7 -0.000000454 0.000000114 -0.000000054 6 7 -0.000000297 0.000000163 -0.000000682 7 7 -0.000000932 0.000000321 -0.000000418 8 7 0.000000642 -0.000000246 0.000000397 9 7 0.000003574 -0.000000489 -0.000002035 10 6 -0.000000650 0.000000311 -0.000000939 11 6 -0.000000912 0.000000121 0.000000155 12 6 -0.000000246 0.000000001 0.000000284 13 6 -0.000000590 0.000000149 0.000000148 14 6 -0.000000505 -0.000000040 0.000000684 15 6 -0.000000813 0.000000095 0.000000636 16 6 0.000000074 -0.000000089 0.000000714 17 6 0.000001333 -0.000000487 0.000001075 18 6 0.000001369 -0.000000384 0.000000431 19 6 0.000003288 -0.000000532 -0.000001545 20 6 0.000001768 -0.000000379 -0.000000116 21 6 0.000002449 -0.000000540 -0.000000073 22 6 0.000002769 -0.000000524 -0.000000438 23 6 0.000002650 -0.000000393 -0.000001155 24 6 0.000002020 -0.000000220 -0.000001424 25 6 0.000001492 -0.000000223 -0.000000708 26 6 -0.000001361 0.000000253 0.000000192 27 6 -0.000001758 0.000000457 -0.000000343 28 6 -0.000002434 0.000000592 -0.000000333 29 6 -0.000002719 0.000000578 0.000000184 30 6 -0.000002392 0.000000420 0.000000755 31 6 -0.000001623 0.000000226 0.000000704 32 1 -0.000000552 0.000000345 -0.000001416 33 1 -0.000001140 0.000000169 0.000000564 34 1 -0.000000024 0.000000062 -0.000000404 35 1 -0.000000681 -0.000000040 0.000001235 36 1 0.000001816 -0.000000631 0.000001352 37 1 0.000002583 -0.000000674 0.000000534 38 1 0.000003422 -0.000000729 -0.000000334 39 1 0.000001903 -0.000000158 -0.000001733 40 1 0.000001056 -0.000000109 -0.000000837 41 1 -0.000001498 0.000000480 -0.000000810 42 1 -0.000003254 0.000000710 0.000000179 43 1 -0.000002619 0.000000406 0.000001197 44 1 -0.000000311 -0.000000064 0.000000857 45 1 0.000000268 -0.000000091 0.000000262 46 1 -0.000000697 0.000000148 0.000000136 47 1 -0.000000731 0.000000004 0.000001001 48 1 -0.000001375 0.000000216 0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003574 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000025 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= 3.64D-12 DEPred=-1.05D-12 R=-3.46D+00 Trust test=-3.46D+00 RLast= 1.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-4.54230474D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000196 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 -0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.883174D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119138 6.732516 2 9 0 -1.803773 10.940495 2.996054 3 9 0 2.389827 9.349992 -0.061227 4 8 0 1.184743 8.320881 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051875 5.318092 7 7 0 2.220248 12.969416 4.100026 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539810 3.964051 12.103403 10 6 0 3.003849 12.093692 4.783390 11 6 0 1.024063 12.419382 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056654 9.131726 4.223250 14 6 0 -1.257234 8.303653 4.407636 15 6 0 -1.270194 7.079251 3.493594 16 6 0 -1.411892 7.883538 5.839436 17 6 0 -2.157584 7.392681 8.099640 18 6 0 -0.862688 7.023907 7.818929 19 6 0 2.790179 4.486667 11.374266 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238646 6.219873 10.101287 22 6 0 0.645794 5.601359 10.966849 23 6 0 1.875801 5.122806 10.486942 24 6 0 2.198797 5.276643 9.130310 25 6 0 1.304631 5.896007 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243579 9.251476 1.988596 28 6 0 1.342939 9.736414 0.693249 29 6 0 0.407535 10.602376 0.147271 30 6 0 -0.664470 10.996175 0.941097 31 6 0 -0.760945 10.509901 2.234352 32 1 0 4.070346 12.227338 4.902230 33 1 0 0.090702 12.798654 3.829359 34 1 0 1.032282 7.882794 5.316702 35 1 0 -2.099169 8.953714 4.149172 36 1 0 -2.714832 7.264419 9.016370 37 1 0 -1.179101 6.595645 10.492200 38 1 0 0.396905 5.487937 12.016531 39 1 0 3.148573 4.907457 8.758165 40 1 0 1.552449 6.009481 7.223282 41 1 0 1.997058 8.581104 2.381972 42 1 0 0.521069 10.960455 -0.869284 43 1 0 -1.421842 11.678354 0.572187 44 1 0 -0.907441 10.855144 5.170801 45 1 0 0.181783 9.945578 6.231837 46 1 0 -0.407542 6.442085 3.701686 47 1 0 -2.179266 6.492771 3.644795 48 1 0 -1.228694 7.381411 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806422 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390530 3.511872 5.527331 3.005356 0.000000 6 N 6.195253 4.786568 5.642124 3.102068 1.358620 7 N 7.521479 4.639829 5.517700 4.776116 2.198799 8 N 2.566950 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655767 13.353241 9.107037 10.522621 10 C 7.371356 5.257153 5.601360 4.200873 2.081944 11 C 6.333109 3.419195 5.444917 4.108494 1.349967 12 C 3.972752 2.954428 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883449 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442615 3.834663 15 C 3.767844 3.929562 5.584691 2.916127 5.039250 16 C 1.743192 4.193254 7.170870 2.972288 4.316164 17 C 1.712778 6.225653 9.545144 5.027332 5.968514 18 C 2.547732 6.283742 8.836650 4.141417 5.495395 19 C 8.185857 11.530425 12.433130 8.066909 9.504885 20 C 3.980545 7.573194 9.575706 4.831143 6.284406 21 C 4.689027 8.672844 10.953685 6.185118 7.344653 22 C 6.064040 9.901531 11.777622 7.072151 8.287487 23 C 6.766773 10.173405 11.375289 6.857111 8.319874 24 C 6.303004 9.258989 10.055497 5.665711 7.401318 25 C 4.991267 7.934450 9.086666 4.519701 6.333490 26 C 5.212536 2.375383 3.627741 2.352383 2.869705 27 C 6.393412 3.626858 2.350610 2.642181 3.596461 28 C 7.550393 4.080994 1.347045 4.027777 4.537798 29 C 7.772225 3.622122 2.354021 4.941210 4.900573 30 C 6.839013 2.350311 3.611551 4.792171 4.388053 31 C 5.521167 1.361283 4.067239 3.678920 3.379328 32 H 8.287190 6.308308 5.978225 4.876679 3.123476 33 H 6.261983 2.781400 5.684708 4.652533 2.134586 34 H 4.176943 4.772645 5.737396 0.973540 3.421776 35 H 2.827727 2.316082 6.167299 3.358816 4.033116 36 H 2.444855 7.112508 10.621202 6.089029 6.869033 37 H 4.402769 8.686780 11.475997 6.703904 7.605724 38 H 6.756448 10.767654 12.835866 8.107759 9.165112 39 H 7.133432 9.701814 9.904217 5.828867 7.706017 40 H 4.942602 7.310854 8.057562 3.620669 5.761754 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803279 4.510668 2.595920 5.984756 5.857771 43 H 7.264570 2.562312 4.511242 5.760903 5.065350 44 H 3.722408 2.353768 6.364871 3.362122 2.057698 45 H 3.608893 3.924612 6.695733 2.604273 2.064520 46 H 4.261738 4.762674 5.517310 2.577103 5.221341 47 H 3.561549 4.510445 6.540254 3.914635 5.947737 48 H 4.657980 3.647273 4.821306 3.282498 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856034 6.720894 0.000000 9 N 9.880385 12.119896 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952667 0.000000 11 C 2.215242 1.322381 5.802420 11.828407 2.082995 12 C 2.447473 3.601515 3.330017 10.004799 3.473956 13 C 3.207065 4.407288 2.986696 10.046594 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695356 6.873499 3.149658 10.342602 6.713840 16 C 4.969038 6.487229 1.306935 8.894886 6.191882 17 C 6.459076 8.140166 2.311142 7.761824 7.728999 18 C 5.744221 7.660536 1.378913 6.863048 7.061681 19 C 8.941317 11.189120 6.481600 1.169066 10.067380 20 C 6.237573 8.344116 2.458080 5.399326 7.546451 21 C 7.286042 9.360429 3.740119 4.834659 8.561283 22 C 8.038987 10.194137 4.881402 3.513952 9.270706 23 C 7.881970 10.123271 5.089519 2.593180 9.077238 24 C 6.922375 9.191462 4.239566 3.515749 8.125022 25 C 6.039191 8.263500 2.856004 4.837379 7.312745 26 C 3.643246 4.128040 4.446671 11.409490 4.248030 27 C 3.952119 4.385783 5.226629 11.642116 4.357478 28 C 4.918927 4.777876 6.574989 12.974514 5.004461 29 C 5.552609 4.951068 7.235638 14.029525 5.518919 30 C 5.332184 4.711063 6.699509 13.846437 5.424419 31 C 4.435198 4.291557 5.366327 12.599318 4.814526 32 H 2.100168 2.148738 6.885949 10.973617 1.081388 33 H 3.241929 2.153459 6.144768 12.585959 3.145405 34 H 3.443891 5.363327 2.010192 8.228217 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347317 9.004023 3.354551 7.716394 8.599030 37 H 7.700595 9.645746 4.088898 5.638207 8.961926 38 H 8.930878 11.043919 5.844187 3.493941 10.136592 39 H 7.083652 9.357096 4.875632 3.497670 8.213512 40 H 5.453525 7.657766 2.495828 5.652341 6.713961 41 H 3.856478 4.717923 4.988228 10.872142 4.372495 42 H 6.461342 5.622915 8.310418 15.045034 6.277033 43 H 6.113333 5.232333 7.451140 14.734226 6.123192 44 H 3.296974 3.924174 3.825354 10.739002 4.120956 45 H 2.625370 4.224163 2.732718 9.029412 3.830986 46 H 5.624530 7.047695 2.957848 9.607866 6.689420 47 H 6.661498 7.842824 3.453825 10.519045 7.715660 48 H 5.895607 6.772262 4.157421 11.301403 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100244 4.665222 4.790984 3.907863 4.701208 18 C 6.752525 4.300293 4.268138 3.664742 4.344841 19 C 10.824861 8.918112 8.954650 8.915428 9.236509 20 C 7.604730 5.292656 5.291704 4.925258 5.461590 21 C 8.635641 6.386920 6.566385 6.147953 6.742717 22 C 9.596796 7.465776 7.634574 7.344875 7.855235 23 C 9.653682 7.627994 7.656016 7.542655 7.914030 24 C 8.744911 6.740536 6.597703 6.588671 6.859727 25 C 7.683108 5.526186 5.331796 5.225053 5.556329 26 C 3.246002 2.521869 1.519405 2.531644 3.014471 27 C 3.883237 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741536 3.805401 4.755036 4.661643 29 C 4.505434 5.089123 4.347359 5.119208 5.140532 30 C 3.956285 4.385211 3.843009 4.429214 4.714281 31 C 3.284799 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970106 5.605941 5.843113 4.944191 5.711595 37 H 8.835375 6.575813 6.874485 6.320231 7.015886 38 H 10.448270 8.352274 8.609774 8.280079 8.829040 39 H 9.027949 7.177381 6.926029 7.062038 7.208183 40 H 7.096723 4.991544 4.581050 4.591885 4.798155 41 H 4.367044 3.856999 2.731054 3.843268 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107952 43 H 4.457036 5.054903 4.690578 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735016 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269871 1.424115 2.806148 24 C 5.537403 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343489 6.781645 27 C 4.873577 7.236566 6.587200 10.638899 7.431945 28 C 6.124172 8.520644 7.937115 11.989097 8.813137 29 C 6.565298 8.951098 8.559979 13.004779 9.582455 30 C 5.851571 8.152258 7.944984 12.773383 9.095205 31 C 4.507566 6.787435 6.584072 11.507730 7.753432 32 H 7.057046 8.507905 7.740649 10.170745 8.059787 33 H 5.518748 7.246699 7.083314 11.545645 8.085257 34 H 2.499448 4.261479 3.254188 7.163656 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695620 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705002 2.725785 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409497 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912356 7.000303 42 H 7.629592 10.017275 9.638269 14.034361 10.657042 43 H 6.491891 8.693151 8.630863 13.643548 9.852467 44 H 3.087392 4.704212 4.657570 9.628752 5.810781 45 H 2.635486 3.934286 3.485102 7.940277 4.364390 46 H 2.767035 4.827865 4.182985 8.539178 5.062357 47 H 2.709160 4.544883 4.408954 9.405560 5.572301 48 H 3.437284 5.731460 5.399260 10.211814 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076065 9.126252 9.080036 7.953351 6.729251 27 C 8.786544 9.710290 9.469292 8.228962 7.124395 28 C 10.167529 11.096466 10.839083 9.581547 8.497250 29 C 10.895243 11.921837 11.793654 10.595614 9.433061 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975846 10.115790 10.201885 9.148841 7.875294 32 H 9.038100 9.613052 9.299430 8.348144 7.687472 33 H 9.095379 10.151501 10.316426 9.440594 8.298577 34 H 5.222339 6.105611 5.921186 4.764073 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873355 3.397384 2.142795 1.084555 41 H 8.376253 9.187215 8.812778 7.516663 6.511049 42 H 11.975129 12.993441 12.840456 11.623784 10.480673 43 H 11.045304 12.216956 12.334992 11.284166 10.008605 44 H 6.800200 7.975523 8.298644 7.513062 6.253809 45 H 5.387976 6.442661 6.650920 5.853925 4.671860 46 H 6.405685 7.389109 7.279687 6.133614 4.911916 47 H 6.747353 7.898612 8.070647 7.123011 5.823592 48 H 7.807942 8.906282 8.912276 7.802881 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137271 5.033451 5.599908 6.218225 6.294826 33 H 3.331190 4.159327 4.558574 4.299045 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001685 4.064696 36 H 7.256384 8.307046 9.583872 9.977577 9.129076 37 H 8.385500 9.232231 10.594553 11.206644 10.528680 38 H 10.114414 10.744327 12.131003 12.924276 12.415009 39 H 8.172409 8.265989 9.571939 10.681427 10.616890 40 H 5.888071 6.165053 7.521652 8.513251 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367960 3.681515 4.792440 5.532290 5.331660 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901838 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429247 5.317582 5.221537 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768307 9.359239 8.087266 5.301962 5.188678 37 H 9.148132 9.514223 9.191474 5.773453 6.829423 38 H 11.056752 10.465513 10.980443 7.143301 8.951946 39 H 9.446261 8.324576 9.793606 5.017469 8.071791 40 H 7.105983 7.098510 7.729703 2.723036 5.608295 41 H 3.368773 4.893388 4.849418 3.167186 4.476707 42 H 3.388084 6.892948 5.063737 6.928185 6.006459 43 H 2.136554 7.015326 3.761919 6.552818 4.547225 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244076 46 H 4.338789 7.413632 6.377345 2.599426 3.061066 47 H 4.487574 8.574617 6.704550 3.878335 2.513375 48 H 3.170202 7.589855 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244652 7.448323 5.499928 42 H 11.038926 12.289242 14.000289 11.671775 9.542825 43 H 9.615554 11.148970 13.137813 11.564774 9.231447 44 H 5.563126 6.821614 8.796149 8.043346 5.808975 45 H 4.830384 5.587911 7.306129 6.369210 4.284221 46 H 5.851982 6.835932 8.407983 6.369381 4.053437 47 H 5.453081 6.920829 8.816593 7.552857 5.192768 48 H 6.739348 8.086655 9.892514 8.071557 5.697264 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469728 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493978 6.183938 4.677958 4.361586 47 H 4.837101 6.901371 6.074940 4.793385 4.918254 48 H 3.442177 5.181587 4.690904 4.427829 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5849903896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2273. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2273. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2878 1487. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000667 -0.000000413 0.000001527 2 9 -0.000001373 0.000000083 0.000001279 3 9 -0.000002734 0.000000752 -0.000000908 4 8 -0.000000473 0.000000169 -0.000000432 5 7 -0.000000455 0.000000125 -0.000000081 6 7 -0.000000272 0.000000179 -0.000000742 7 7 -0.000001025 0.000000266 -0.000000422 8 7 0.000000672 -0.000000170 0.000000222 9 7 0.000003597 -0.000000496 -0.000002031 10 6 -0.000000560 0.000000279 -0.000000889 11 6 -0.000000934 0.000000210 0.000000058 12 6 -0.000000256 0.000000024 0.000000388 13 6 -0.000000667 0.000000092 0.000000234 14 6 -0.000000463 0.000000000 0.000000722 15 6 -0.000000861 0.000000084 0.000000610 16 6 0.000000189 -0.000000176 0.000000798 17 6 0.000001327 -0.000000444 0.000001084 18 6 0.000001236 -0.000000358 0.000000409 19 6 0.000003015 -0.000000348 -0.000001782 20 6 0.000001761 -0.000000384 -0.000000135 21 6 0.000002429 -0.000000563 0.000000069 22 6 0.000002970 -0.000000620 -0.000000484 23 6 0.000002751 -0.000000481 -0.000001051 24 6 0.000002028 -0.000000277 -0.000001165 25 6 0.000001581 -0.000000232 -0.000000746 26 6 -0.000001381 0.000000308 0.000000214 27 6 -0.000001742 0.000000451 -0.000000368 28 6 -0.000002394 0.000000625 -0.000000371 29 6 -0.000002719 0.000000572 0.000000203 30 6 -0.000002397 0.000000430 0.000000764 31 6 -0.000001723 0.000000278 0.000000751 32 1 -0.000000561 0.000000353 -0.000001389 33 1 -0.000001086 0.000000151 0.000000608 34 1 -0.000000010 0.000000078 -0.000000411 35 1 -0.000000662 -0.000000045 0.000001237 36 1 0.000001819 -0.000000628 0.000001342 37 1 0.000002587 -0.000000665 0.000000519 38 1 0.000003411 -0.000000705 -0.000000394 39 1 0.000001845 -0.000000135 -0.000001755 40 1 0.000001049 -0.000000098 -0.000000882 41 1 -0.000001490 0.000000456 -0.000000790 42 1 -0.000003253 0.000000709 0.000000172 43 1 -0.000002602 0.000000393 0.000001197 44 1 -0.000000324 -0.000000070 0.000000859 45 1 0.000000254 -0.000000102 0.000000200 46 1 -0.000000687 0.000000130 0.000000129 47 1 -0.000000711 0.000000009 0.000000990 48 1 -0.000001371 0.000000205 0.000000642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003597 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000019 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 Trust test= 0.00D+00 RLast= 6.30D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-3.00947952D-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= 1.66728371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29416 -0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 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2.09860 A59 2.08829 0.00000 0.00000 0.00000 0.00000 2.08829 A60 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A67 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 -0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 -0.00000 0.00000 0.00000 0.00000 2.10015 A77 2.12065 -0.00000 0.00000 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0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.104623D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119140 6.732517 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389830 9.349993 -0.061225 4 8 0 1.184743 8.320883 4.460773 5 7 0 1.092980 11.284485 4.951489 6 7 0 2.380359 11.051877 5.318093 7 7 0 2.220247 12.969416 4.100024 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539809 3.964046 12.103399 10 6 0 3.003848 12.093694 4.783391 11 6 0 1.024063 12.419382 4.223704 12 6 0 0.045829 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223250 14 6 0 -1.257234 8.303653 4.407637 15 6 0 -1.270193 7.079250 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392683 8.099642 18 6 0 -0.862687 7.023908 7.818929 19 6 0 2.790178 4.486664 11.374264 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645795 5.601359 10.966849 23 6 0 1.875801 5.122803 10.486940 24 6 0 2.198796 5.276639 9.130308 25 6 0 1.304630 5.896005 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988598 28 6 0 1.342941 9.736415 0.693251 29 6 0 0.407537 10.602375 0.147271 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509899 2.234351 32 1 0 4.070345 12.227339 4.902233 33 1 0 0.090702 12.798654 3.829354 34 1 0 1.032283 7.882797 5.316704 35 1 0 -2.099169 8.953713 4.149172 36 1 0 -2.714830 7.264422 9.016372 37 1 0 -1.179098 6.595649 10.492202 38 1 0 0.396908 5.487939 12.016531 39 1 0 3.148570 4.907451 8.758163 40 1 0 1.552447 6.009477 7.223281 41 1 0 1.997060 8.581107 2.381975 42 1 0 0.521071 10.960454 -0.869284 43 1 0 -1.421843 11.678351 0.572184 44 1 0 -0.907443 10.855146 5.170799 45 1 0 0.181780 9.945580 6.231837 46 1 0 -0.407541 6.442085 3.701687 47 1 0 -2.179265 6.492770 3.644796 48 1 0 -1.228693 7.381410 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806422 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390529 3.511874 5.527330 3.005355 0.000000 6 N 6.195251 4.786571 5.642124 3.102067 1.358620 7 N 7.521479 4.639833 5.517696 4.776114 2.198799 8 N 2.566950 5.242648 7.467060 2.832993 4.553549 9 N 9.351854 12.655769 13.353238 9.107036 10.522624 10 C 7.371355 5.257157 5.601358 4.200872 2.081944 11 C 6.333109 3.419198 5.444913 4.108493 1.349967 12 C 3.972751 2.954429 5.855868 2.424920 1.445254 13 C 4.000768 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862305 2.442615 3.834663 15 C 3.767845 3.929560 5.584692 2.916127 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316164 17 C 1.712778 6.225654 9.545143 5.027331 5.968513 18 C 2.547732 6.283743 8.836649 4.141416 5.495395 19 C 8.185856 11.530427 12.433127 8.066908 9.504888 20 C 3.980545 7.573195 9.575705 4.831142 6.284407 21 C 4.689027 8.672845 10.953684 6.185117 7.344653 22 C 6.064040 9.901533 11.777620 7.072150 8.287488 23 C 6.766773 10.173406 11.375287 6.857111 8.319877 24 C 6.303004 9.258991 10.055496 5.665711 7.401322 25 C 4.991266 7.934452 9.086665 4.519701 6.333493 26 C 5.212536 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596460 28 C 7.550394 4.080994 1.347045 4.027776 4.537796 29 C 7.772226 3.622122 2.354021 4.941210 4.900573 30 C 6.839013 2.350311 3.611551 4.792171 4.388053 31 C 5.521167 1.361283 4.067239 3.678920 3.379329 32 H 8.287188 6.308311 5.978224 4.876678 3.123476 33 H 6.261984 2.781404 5.684704 4.652532 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827726 2.316082 6.167300 3.358816 4.033116 36 H 2.444855 7.112508 10.621202 6.089028 6.869032 37 H 4.402770 8.686780 11.475995 6.703902 7.605723 38 H 6.756448 10.767655 12.835863 8.107758 9.165112 39 H 7.133431 9.701816 9.904215 5.828867 7.706023 40 H 4.942601 7.310855 8.057561 3.620670 5.761758 41 H 6.559473 4.515543 2.591270 2.246993 3.837710 42 H 8.803280 4.510668 2.595920 5.984756 5.857770 43 H 7.264571 2.562312 4.511242 5.760903 5.065351 44 H 3.722408 2.353768 6.364870 3.362122 2.057698 45 H 3.608891 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762673 5.517311 2.577103 5.221341 47 H 3.561551 4.510443 6.540255 3.914635 5.947737 48 H 4.657980 3.647270 4.821307 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880387 12.119899 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952669 0.000000 11 C 2.215242 1.322381 5.802420 11.828410 2.082996 12 C 2.447473 3.601515 3.330018 10.004802 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342599 6.713839 16 C 4.969038 6.487229 1.306935 8.894886 6.191882 17 C 6.459073 8.140165 2.311142 7.761823 7.728997 18 C 5.744220 7.660535 1.378913 6.863047 7.061679 19 C 8.941318 11.189122 6.481599 1.169066 10.067381 20 C 6.237572 8.344117 2.458080 5.399325 7.546450 21 C 7.286039 9.360428 3.740119 4.834659 8.561281 22 C 8.038986 10.194138 4.881402 3.513952 9.270705 23 C 7.881971 10.123273 5.089519 2.593180 9.077239 24 C 6.922378 9.191465 4.239566 3.515749 8.125025 25 C 6.039193 8.263502 2.856004 4.837378 7.312746 26 C 3.643246 4.128039 4.446671 11.409490 4.248031 27 C 3.952119 4.385780 5.226629 11.642114 4.357477 28 C 4.918927 4.777873 6.574989 12.974512 5.004460 29 C 5.552610 4.951066 7.235638 14.029524 5.518919 30 C 5.332185 4.711063 6.699509 13.846437 5.424421 31 C 4.435200 4.291558 5.366327 12.599318 4.814528 32 H 2.100168 2.148739 6.885948 10.973618 1.081388 33 H 3.241929 2.153459 6.144770 12.585963 3.145405 34 H 3.443890 5.363325 2.010191 8.228216 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347314 9.004022 3.354551 7.716394 8.599027 37 H 7.700591 9.645744 4.088898 5.638207 8.961922 38 H 8.930876 11.043919 5.844187 3.493941 10.136590 39 H 7.083657 9.357100 4.875632 3.497669 8.213516 40 H 5.453529 7.657770 2.495828 5.652341 6.713964 41 H 3.856477 4.717920 4.988227 10.872139 4.372492 42 H 6.461342 5.622913 8.310417 15.045033 6.277033 43 H 6.113335 5.232335 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825356 10.739006 4.120956 45 H 2.625370 4.224163 2.732719 9.029416 3.830986 46 H 5.624529 7.047694 2.957847 9.607862 6.689420 47 H 6.661498 7.842824 3.453825 10.519041 7.715660 48 H 5.895607 6.772262 4.157421 11.301400 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910350 2.515285 1.500156 2.483934 17 C 7.100244 4.665222 4.790984 3.907863 4.701209 18 C 6.752526 4.300294 4.268137 3.664742 4.344841 19 C 10.824864 8.918114 8.954650 8.915427 9.236507 20 C 7.604731 5.292657 5.291704 4.925257 5.461589 21 C 8.635642 6.386921 6.566385 6.147953 6.742717 22 C 9.596798 7.465778 7.634574 7.344875 7.855234 23 C 9.653685 7.627997 7.656016 7.542655 7.914028 24 C 8.744915 6.740539 6.597704 6.588671 6.859725 25 C 7.683111 5.526189 5.331796 5.225052 5.556327 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883234 3.605629 2.533142 3.606132 3.647279 28 C 4.445683 4.741535 3.805401 4.755037 4.661643 29 C 4.505432 5.089122 4.347359 5.119209 5.140532 30 C 3.956285 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550393 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666403 2.635005 1.925440 2.499081 3.044800 35 H 4.665940 2.759871 2.164427 1.094640 2.151881 36 H 7.970106 5.605941 5.843112 4.944191 5.711596 37 H 8.835375 6.575812 6.874484 6.320231 7.015887 38 H 10.448271 8.352275 8.609773 8.280079 8.829040 39 H 9.027954 7.177386 6.926030 7.062038 7.208180 40 H 7.096727 4.991548 4.581051 4.591884 4.798153 41 H 4.367041 3.856998 2.731054 3.843269 3.763803 42 H 5.321654 6.136786 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168474 4.191474 2.778791 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806147 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212164 5.755862 10.343489 6.781645 27 C 4.873577 7.236565 6.587199 10.638897 7.431944 28 C 6.124172 8.520644 7.937114 11.989096 8.813137 29 C 6.565298 8.951098 8.559978 13.004778 9.582454 30 C 5.851571 8.152258 7.944985 12.773383 9.095205 31 C 4.507566 6.787435 6.584072 11.507730 7.753433 32 H 7.057045 8.507903 7.740647 10.170745 8.059786 33 H 5.518749 7.246700 7.083315 11.545649 8.085259 34 H 2.499448 4.261478 3.254187 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896209 4.631602 2.673853 3.409480 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337468 9.912354 7.000302 42 H 7.629593 10.017275 9.638269 14.034360 10.657042 43 H 6.491892 8.693151 8.630864 13.643548 9.852467 44 H 3.087393 4.704212 4.657572 9.628755 5.810783 45 H 2.635486 3.934285 3.485103 7.940281 4.364392 46 H 2.767035 4.827866 4.182985 8.539175 5.062356 47 H 2.709160 4.544884 4.408954 9.405557 5.572300 48 H 3.437284 5.731460 5.399260 10.211812 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126252 9.080036 7.953351 6.729251 27 C 8.786543 9.710289 9.469291 8.228962 7.124395 28 C 10.167528 11.096464 10.839082 9.581546 8.497250 29 C 10.895242 11.921837 11.793653 10.595614 9.433061 30 C 10.339414 11.460216 11.492285 10.391081 9.145836 31 C 8.975846 10.115791 10.201886 9.148842 7.875294 32 H 9.038096 9.613049 9.299430 8.348146 7.687473 33 H 9.095381 10.151503 10.316430 9.440598 8.298580 34 H 5.222338 6.105610 5.921185 4.764073 3.572307 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142795 1.084555 41 H 8.376251 9.187213 8.812776 7.516662 6.511048 42 H 11.975128 12.993441 12.840455 11.623784 10.480672 43 H 11.045304 12.216956 12.334993 11.284167 10.008606 44 H 6.800202 7.975526 8.298647 7.513066 6.253812 45 H 5.387976 6.442663 6.650924 5.853930 4.671864 46 H 6.405685 7.389108 7.279685 6.133611 4.911914 47 H 6.747353 7.898611 8.070645 7.123008 5.823590 48 H 7.807941 8.906281 8.912274 7.802879 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137271 5.033451 5.599908 6.218226 6.294828 33 H 3.331188 4.159324 4.558570 4.299042 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001686 4.064697 36 H 7.256384 8.307046 9.583872 9.977577 9.129076 37 H 8.385499 9.232230 10.594552 11.206643 10.528679 38 H 10.114413 10.744325 12.131002 12.924276 12.415009 39 H 8.172409 8.265989 9.571938 10.681427 10.616890 40 H 5.888071 6.165053 7.521652 8.513251 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367960 3.681516 4.792440 5.532290 5.331660 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133152 3.901839 4.280966 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317580 5.221536 0.000000 35 H 2.806973 7.024716 4.436371 3.509413 0.000000 36 H 7.768308 9.359235 8.087267 5.301961 5.188678 37 H 9.148132 9.514217 9.191475 5.773451 6.829424 38 H 11.056752 10.465510 10.980446 7.143300 8.951946 39 H 9.446262 8.324580 9.793611 5.017470 8.071791 40 H 7.105984 7.098513 7.729707 2.723038 5.608295 41 H 3.368773 4.893386 4.849414 3.167185 4.476708 42 H 3.388084 6.892950 5.063734 6.928185 6.006460 43 H 2.136554 7.015329 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338789 7.413632 6.377344 2.599427 3.061066 47 H 4.487574 8.574617 6.704550 3.878336 2.513375 48 H 3.170201 7.589856 5.745141 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933409 10.244650 7.448322 5.499927 42 H 11.038926 12.289241 14.000288 11.671775 9.542825 43 H 9.615555 11.148970 13.137813 11.564775 9.231447 44 H 5.563126 6.821615 8.796151 8.043351 5.808979 45 H 4.830383 5.587910 7.306130 6.369216 4.284226 46 H 5.851982 6.835933 8.407982 6.369378 4.053434 47 H 5.453083 6.920830 8.816593 7.552853 5.192764 48 H 6.739348 8.086655 9.892514 8.071554 5.697262 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469728 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493978 6.183937 4.677959 4.361586 47 H 4.837102 6.901371 6.074939 4.793385 4.918254 48 H 3.442179 5.181587 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850283321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2761. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2907 2747. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 -0.000000369 0.000001473 2 9 -0.000001429 0.000000146 0.000001345 3 9 -0.000002732 0.000000774 -0.000000907 4 8 -0.000000472 0.000000189 -0.000000445 5 7 -0.000000474 0.000000152 -0.000000081 6 7 -0.000000314 0.000000136 -0.000000678 7 7 -0.000000961 0.000000318 -0.000000426 8 7 0.000000677 -0.000000268 0.000000423 9 7 0.000003687 -0.000000565 -0.000001927 10 6 -0.000000621 0.000000334 -0.000000941 11 6 -0.000000887 0.000000086 0.000000185 12 6 -0.000000225 0.000000015 0.000000288 13 6 -0.000000578 0.000000149 0.000000135 14 6 -0.000000509 -0.000000029 0.000000703 15 6 -0.000000823 0.000000102 0.000000620 16 6 0.000000033 -0.000000089 0.000000721 17 6 0.000001366 -0.000000491 0.000001024 18 6 0.000001379 -0.000000399 0.000000483 19 6 0.000002847 -0.000000227 -0.000001953 20 6 0.000001837 -0.000000405 -0.000000120 21 6 0.000002451 -0.000000548 -0.000000061 22 6 0.000003004 -0.000000622 -0.000000512 23 6 0.000002837 -0.000000511 -0.000001036 24 6 0.000001932 -0.000000229 -0.000001187 25 6 0.000001532 -0.000000252 -0.000000662 26 6 -0.000001341 0.000000237 0.000000156 27 6 -0.000001785 0.000000471 -0.000000326 28 6 -0.000002429 0.000000576 -0.000000300 29 6 -0.000002699 0.000000579 0.000000162 30 6 -0.000002398 0.000000422 0.000000766 31 6 -0.000001615 0.000000203 0.000000737 32 1 -0.000000550 0.000000346 -0.000001413 33 1 -0.000001138 0.000000168 0.000000563 34 1 -0.000000034 0.000000065 -0.000000404 35 1 -0.000000677 -0.000000045 0.000001229 36 1 0.000001811 -0.000000629 0.000001355 37 1 0.000002566 -0.000000664 0.000000531 38 1 0.000003389 -0.000000704 -0.000000373 39 1 0.000001849 -0.000000127 -0.000001756 40 1 0.000001041 -0.000000103 -0.000000834 41 1 -0.000001508 0.000000489 -0.000000818 42 1 -0.000003255 0.000000710 0.000000176 43 1 -0.000002624 0.000000413 0.000001190 44 1 -0.000000321 -0.000000059 0.000000858 45 1 0.000000268 -0.000000096 0.000000263 46 1 -0.000000688 0.000000140 0.000000137 47 1 -0.000000734 0.000000000 0.000001002 48 1 -0.000001373 0.000000213 0.000000638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003687 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000037 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 Trust test= 0.00D+00 RLast= 6.73D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-8.10678704D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000294 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 -0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 -0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 -0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 0.00000 0.00000 -0.00000 -0.00000 1.92616 A23 1.86419 0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 -0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 -0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 -0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 -0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 -0.00000 0.00000 -0.00000 -0.00000 1.98707 A40 2.13953 -0.00000 0.00000 -0.00000 -0.00000 2.13953 A41 2.15658 0.00000 0.00000 0.00000 0.00000 2.15658 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 -0.00000 0.00000 -0.00000 -0.00000 2.10245 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A51 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A53 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A54 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 -0.00000 0.00000 -0.00000 -0.00000 2.09630 A58 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A59 2.08829 0.00000 0.00000 0.00000 0.00000 2.08829 A60 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A64 2.08014 -0.00000 0.00000 -0.00000 -0.00000 2.08014 A65 2.09255 -0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A68 2.04212 0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A77 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A78 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A79 2.12053 0.00000 0.00000 0.00000 0.00000 2.12053 A80 2.08295 0.00000 0.00000 -0.00000 -0.00000 2.08295 A81 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A82 2.05418 -0.00000 0.00000 -0.00000 -0.00000 2.05418 A83 2.15122 0.00000 0.00000 0.00000 0.00000 2.15122 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12077 -0.00000 0.00000 -0.00000 -0.00000 -3.12078 D5 1.21597 -0.00000 0.00000 -0.00000 -0.00000 1.21597 D6 -0.88240 0.00000 0.00000 0.00000 0.00000 -0.88239 D7 -2.97685 0.00000 0.00000 0.00000 0.00000 -2.97685 D8 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D9 3.04117 -0.00000 0.00000 -0.00000 -0.00000 3.04117 D10 -0.01290 0.00000 0.00000 0.00000 0.00000 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D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.354439D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119138 6.732516 2 9 0 -1.803772 10.940495 2.996055 3 9 0 2.389825 9.349993 -0.061229 4 8 0 1.184743 8.320881 4.460771 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051874 5.318091 7 7 0 2.220247 12.969416 4.100027 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539809 3.964052 12.103403 10 6 0 3.003849 12.093692 4.783390 11 6 0 1.024063 12.419381 4.223708 12 6 0 0.045831 10.324105 5.215891 13 6 0 0.056654 9.131726 4.223249 14 6 0 -1.257233 8.303653 4.407636 15 6 0 -1.270193 7.079250 3.493594 16 6 0 -1.411892 7.883537 5.839436 17 6 0 -2.157584 7.392681 8.099640 18 6 0 -0.862688 7.023907 7.818928 19 6 0 2.790178 4.486668 11.374266 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238646 6.219874 10.101287 22 6 0 0.645794 5.601360 10.966850 23 6 0 1.875801 5.122806 10.486942 24 6 0 2.198797 5.276643 9.130310 25 6 0 1.304631 5.896007 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251477 1.988596 28 6 0 1.342938 9.736414 0.693249 29 6 0 0.407534 10.602377 0.147271 30 6 0 -0.664471 10.996176 0.941097 31 6 0 -0.760945 10.509901 2.234352 32 1 0 4.070347 12.227338 4.902230 33 1 0 0.090702 12.798655 3.829360 34 1 0 1.032283 7.882794 5.316701 35 1 0 -2.099168 8.953713 4.149171 36 1 0 -2.714832 7.264420 9.016370 37 1 0 -1.179101 6.595646 10.492200 38 1 0 0.396905 5.487939 12.016531 39 1 0 3.148572 4.907456 8.758166 40 1 0 1.552448 6.009479 7.223282 41 1 0 1.997058 8.581104 2.381971 42 1 0 0.521067 10.960456 -0.869284 43 1 0 -1.421843 11.678355 0.572188 44 1 0 -0.907440 10.855143 5.170802 45 1 0 0.181784 9.945577 6.231837 46 1 0 -0.407541 6.442084 3.701686 47 1 0 -2.179265 6.492770 3.644794 48 1 0 -1.228692 7.381410 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806421 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390529 3.511871 5.527332 3.005356 0.000000 6 N 6.195253 4.786568 5.642125 3.102068 1.358620 7 N 7.521479 4.639828 5.517702 4.776116 2.198799 8 N 2.566950 5.242648 7.467061 2.832994 4.553548 9 N 9.351853 12.655765 13.353242 9.107036 10.522620 10 C 7.371356 5.257153 5.601361 4.200873 2.081944 11 C 6.333108 3.419194 5.444918 4.108494 1.349967 12 C 3.972751 2.954427 5.855869 2.424920 1.445254 13 C 4.000769 2.870338 4.883449 1.409422 2.497734 14 C 2.847093 3.040428 5.862304 2.442615 3.834663 15 C 3.767844 3.929563 5.584691 2.916126 5.039250 16 C 1.743192 4.193253 7.170870 2.972289 4.316164 17 C 1.712778 6.225652 9.545144 5.027332 5.968513 18 C 2.547732 6.283742 8.836650 4.141417 5.495394 19 C 8.185856 11.530424 12.433131 8.066908 9.504883 20 C 3.980545 7.573193 9.575707 4.831143 6.284405 21 C 4.689027 8.672843 10.953686 6.185118 7.344652 22 C 6.064040 9.901530 11.777623 7.072151 8.287486 23 C 6.766772 10.173404 11.375290 6.857111 8.319873 24 C 6.303004 9.258988 10.055499 5.665711 7.401318 25 C 4.991267 7.934450 9.086668 4.519702 6.333490 26 C 5.212536 2.375383 3.627741 2.352383 2.869705 27 C 6.393412 3.626858 2.350610 2.642181 3.596462 28 C 7.550392 4.080994 1.347045 4.027777 4.537798 29 C 7.772224 3.622122 2.354021 4.941210 4.900574 30 C 6.839012 2.350311 3.611551 4.792171 4.388053 31 C 5.521166 1.361283 4.067239 3.678920 3.379328 32 H 8.287190 6.308307 5.978226 4.876679 3.123476 33 H 6.261981 2.781400 5.684709 4.652533 2.134586 34 H 4.176944 4.772645 5.737397 0.973540 3.421776 35 H 2.827726 2.316082 6.167298 3.358816 4.033116 36 H 2.444855 7.112506 10.621202 6.089029 6.869032 37 H 4.402769 8.686778 11.475997 6.703904 7.605723 38 H 6.756448 10.767652 12.835866 8.107759 9.165111 39 H 7.133432 9.701814 9.904219 5.828867 7.706017 40 H 4.942602 7.310854 8.057563 3.620670 5.761754 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803278 4.510668 2.595920 5.984756 5.857771 43 H 7.264569 2.562312 4.511242 5.760903 5.065350 44 H 3.722406 2.353767 6.364871 3.362122 2.057698 45 H 3.608893 3.924612 6.695733 2.604273 2.064520 46 H 4.261738 4.762675 5.517311 2.577102 5.221341 47 H 3.561549 4.510445 6.540254 3.914634 5.947737 48 H 4.657980 3.647274 4.821305 3.282497 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856034 6.720894 0.000000 9 N 9.880384 12.119895 7.633395 0.000000 10 C 1.326660 1.359378 6.163304 10.952666 0.000000 11 C 2.215242 1.322381 5.802419 11.828405 2.082995 12 C 2.447473 3.601515 3.330016 10.004797 3.473956 13 C 3.207065 4.407288 2.986697 10.046593 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873499 3.149658 10.342601 6.713840 16 C 4.969038 6.487229 1.306935 8.894885 6.191882 17 C 6.459075 8.140165 2.311142 7.761823 7.728998 18 C 5.744221 7.660535 1.378913 6.863047 7.061680 19 C 8.941316 11.189119 6.481598 1.169066 10.067379 20 C 6.237573 8.344116 2.458080 5.399325 7.546451 21 C 7.286041 9.360428 3.740119 4.834658 8.561282 22 C 8.038986 10.194136 4.881402 3.513951 9.270706 23 C 7.881970 10.123271 5.089519 2.593180 9.077238 24 C 6.922375 9.191462 4.239566 3.515748 8.125023 25 C 6.039191 8.263500 2.856004 4.837378 7.312745 26 C 3.643246 4.128040 4.446671 11.409489 4.248030 27 C 3.952119 4.385784 5.226630 11.642116 4.357478 28 C 4.918928 4.777877 6.574990 12.974514 5.004462 29 C 5.552609 4.951069 7.235639 14.029525 5.518919 30 C 5.332183 4.711063 6.699509 13.846436 5.424419 31 C 4.435198 4.291557 5.366327 12.599317 4.814526 32 H 2.100168 2.148738 6.885950 10.973616 1.081388 33 H 3.241929 2.153459 6.144768 12.585957 3.145405 34 H 3.443891 5.363327 2.010192 8.228216 4.680081 35 H 5.082798 5.897935 3.324712 10.952834 6.025155 36 H 7.347317 9.004022 3.354551 7.716393 8.599029 37 H 7.700594 9.645745 4.088898 5.638206 8.961925 38 H 8.930877 11.043917 5.844186 3.493941 10.136591 39 H 7.083653 9.357096 4.875632 3.497669 8.213512 40 H 5.453525 7.657767 2.495828 5.652340 6.713962 41 H 3.856479 4.717924 4.988229 10.872143 4.372495 42 H 6.461342 5.622916 8.310418 15.045035 6.277033 43 H 6.113332 5.232333 7.451140 14.734225 6.123192 44 H 3.296974 3.924174 3.825353 10.739000 4.120956 45 H 2.625370 4.224163 2.732718 9.029410 3.830986 46 H 5.624529 7.047695 2.957847 9.607864 6.689420 47 H 6.661498 7.842824 3.453825 10.519044 7.715660 48 H 5.895607 6.772263 4.157421 11.301402 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100243 4.665222 4.790984 3.907863 4.701208 18 C 6.752525 4.300293 4.268138 3.664742 4.344841 19 C 10.824859 8.918110 8.954649 8.915427 9.236508 20 C 7.604729 5.292655 5.291704 4.925258 5.461590 21 C 8.635640 6.386919 6.566385 6.147953 6.742717 22 C 9.596795 7.465775 7.634574 7.344875 7.855235 23 C 9.653681 7.627993 7.656016 7.542655 7.914030 24 C 8.744911 6.740535 6.597703 6.588671 6.859727 25 C 7.683108 5.526186 5.331796 5.225053 5.556329 26 C 3.246002 2.521869 1.519405 2.531644 3.014472 27 C 3.883238 3.605630 2.533141 3.606131 3.647278 28 C 4.445687 4.741536 3.805401 4.755036 4.661643 29 C 4.505435 5.089123 4.347359 5.119208 5.140532 30 C 3.956285 4.385211 3.843009 4.429214 4.714281 31 C 3.284799 3.094347 2.554124 3.136399 3.689769 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728253 5.888664 34 H 4.666404 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970105 5.605941 5.843113 4.944191 5.711595 37 H 8.835373 6.575812 6.874484 6.320230 7.015886 38 H 10.448269 8.352273 8.609773 8.280079 8.829040 39 H 9.027950 7.177381 6.926029 7.062038 7.208182 40 H 7.096723 4.991544 4.581050 4.591885 4.798155 41 H 4.367045 3.856999 2.731054 3.843268 3.763802 42 H 5.321657 6.136786 5.430822 6.169833 6.107952 43 H 4.457037 5.054903 4.690578 5.111397 5.450631 44 H 2.659800 1.092136 2.190320 2.686053 4.147528 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168475 4.191474 2.778791 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170568 1.092352 48 H 5.798582 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606695 5.693982 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714599 1.404093 22 C 5.977690 4.391884 3.769425 2.450899 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806147 24 C 5.537402 4.951560 3.761029 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716281 1.403406 26 C 3.852336 6.212164 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587200 10.638899 7.431945 28 C 6.124172 8.520644 7.937115 11.989098 8.813138 29 C 6.565298 8.951097 8.559979 13.004779 9.582455 30 C 5.851571 8.152257 7.944984 12.773382 9.095205 31 C 4.507566 6.787434 6.584072 11.507729 7.753432 32 H 7.057046 8.507905 7.740649 10.170744 8.059788 33 H 5.518747 7.246698 7.083313 11.545644 8.085256 34 H 2.499449 4.261480 3.254189 7.163655 3.862320 35 H 2.115330 4.248110 4.326680 9.801132 5.695619 36 H 3.489107 1.080449 2.218592 6.601568 2.937630 37 H 4.833329 2.705002 2.725785 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896209 4.631602 2.673853 3.409480 40 H 3.770204 4.055316 2.686399 4.591469 2.151778 41 H 4.905263 7.166947 6.337469 9.912356 7.000304 42 H 7.629592 10.017274 9.638269 14.034361 10.657042 43 H 6.491891 8.693150 8.630863 13.643547 9.852466 44 H 3.087391 4.704210 4.657569 9.628749 5.810780 45 H 2.635486 3.934286 3.485102 7.940275 4.364389 46 H 2.767035 4.827865 4.182985 8.539177 5.062357 47 H 2.709160 4.544883 4.408954 9.405559 5.572300 48 H 3.437284 5.731460 5.399260 10.211813 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414356 2.788825 2.413603 1.384945 0.000000 26 C 8.076064 9.126252 9.080036 7.953351 6.729251 27 C 8.786545 9.710291 9.469293 8.228963 7.124396 28 C 10.167529 11.096466 10.839084 9.581548 8.497251 29 C 10.895243 11.921838 11.793654 10.595615 9.433062 30 C 10.339413 11.460216 11.492284 10.391081 9.145837 31 C 8.975845 10.115790 10.201885 9.148842 7.875294 32 H 9.038099 9.613051 9.299430 8.348145 7.687472 33 H 9.095378 10.151499 10.316425 9.440593 8.298577 34 H 5.222340 6.105612 5.921186 4.764073 3.572307 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898209 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873536 39 H 3.872939 3.409353 2.157542 1.084833 2.147722 40 H 3.396350 3.873355 3.397384 2.142795 1.084555 41 H 8.376254 9.187216 8.812779 7.516665 6.511051 42 H 11.975129 12.993441 12.840456 11.623786 10.480674 43 H 11.045303 12.216955 12.334992 11.284167 10.008606 44 H 6.800198 7.975521 8.298642 7.513061 6.253808 45 H 5.387974 6.442660 6.650919 5.853924 4.671860 46 H 6.405685 7.389109 7.279687 6.133613 4.911916 47 H 6.747353 7.898611 8.070647 7.123010 5.823592 48 H 7.807941 8.906281 8.912275 7.802881 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386708 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137271 5.033451 5.599909 6.218225 6.294825 33 H 3.331191 4.159328 4.558575 4.299046 3.487303 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991328 4.940052 5.001685 4.064695 36 H 7.256384 8.307046 9.583872 9.977576 9.129075 37 H 8.385500 9.232231 10.594553 11.206643 10.528679 38 H 10.114414 10.744327 12.131003 12.924276 12.415008 39 H 8.172409 8.265990 9.571940 10.681429 10.616891 40 H 5.888072 6.165054 7.521654 8.513252 8.321522 41 H 2.148822 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124075 5.460021 46 H 3.367961 3.681516 4.792440 5.532291 5.331661 47 H 4.013162 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901837 4.280966 3.955185 31 32 33 34 35 31 C 0.000000 32 H 5.780011 0.000000 33 H 2.916804 4.161133 0.000000 34 H 4.429247 5.317582 5.221537 0.000000 35 H 2.806973 7.024715 4.436371 3.509413 0.000000 36 H 7.768307 9.359238 8.087264 5.301962 5.188678 37 H 9.148131 9.514222 9.191472 5.773453 6.829423 38 H 11.056751 10.465512 10.980441 7.143302 8.951945 39 H 9.446262 8.324577 9.793606 5.017469 8.071791 40 H 7.105984 7.098511 7.729703 2.723037 5.608295 41 H 3.368772 4.893388 4.849419 3.167186 4.476707 42 H 3.388084 6.892949 5.063738 6.928185 6.006458 43 H 2.136554 7.015325 3.761919 6.552818 4.547225 44 H 2.960302 5.170436 2.563784 3.552277 2.465640 45 H 4.145731 4.700554 3.730984 2.411617 3.244076 46 H 4.338790 7.413632 6.377345 2.599425 3.061066 47 H 4.487575 8.574617 6.704551 3.878335 2.513375 48 H 3.170203 7.589855 5.745143 3.689988 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933412 10.244653 7.448324 5.499930 42 H 11.038925 12.289241 14.000289 11.671777 9.542827 43 H 9.615553 11.148969 13.137812 11.564774 9.231447 44 H 5.563124 6.821612 8.796147 8.043345 5.808975 45 H 4.830383 5.587910 7.306127 6.369209 4.284221 46 H 5.851982 6.835932 8.407983 6.369381 4.053436 47 H 5.453081 6.920829 8.816593 7.552856 5.192767 48 H 6.739348 8.086654 9.892514 8.071557 5.697264 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624386 6.207605 4.699951 0.000000 45 H 4.469729 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493979 6.183939 4.677958 4.361585 47 H 4.837100 6.901371 6.074940 4.793385 4.918253 48 H 3.442176 5.181587 4.690906 4.427829 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420622 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850623518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1104 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1275 225. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000665 -0.000000423 0.000001536 2 9 -0.000001375 0.000000084 0.000001284 3 9 -0.000002738 0.000000755 -0.000000904 4 8 -0.000000472 0.000000169 -0.000000448 5 7 -0.000000464 0.000000130 -0.000000095 6 7 -0.000000241 0.000000168 -0.000000728 7 7 -0.000001024 0.000000255 -0.000000416 8 7 0.000000652 -0.000000171 0.000000218 9 7 0.000003501 -0.000000428 -0.000002126 10 6 -0.000000585 0.000000291 -0.000000893 11 6 -0.000000924 0.000000221 0.000000048 12 6 -0.000000259 0.000000023 0.000000398 13 6 -0.000000680 0.000000093 0.000000247 14 6 -0.000000458 -0.000000001 0.000000737 15 6 -0.000000857 0.000000087 0.000000607 16 6 0.000000229 -0.000000174 0.000000794 17 6 0.000001364 -0.000000461 0.000001103 18 6 0.000001217 -0.000000352 0.000000419 19 6 0.000003544 -0.000000723 -0.000001255 20 6 0.000001732 -0.000000370 -0.000000138 21 6 0.000002363 -0.000000505 -0.000000050 22 6 0.000002672 -0.000000496 -0.000000378 23 6 0.000002591 -0.000000368 -0.000001211 24 6 0.000002099 -0.000000238 -0.000001489 25 6 0.000001468 -0.000000163 -0.000000809 26 6 -0.000001379 0.000000304 0.000000226 27 6 -0.000001736 0.000000451 -0.000000377 28 6 -0.000002390 0.000000621 -0.000000383 29 6 -0.000002712 0.000000575 0.000000203 30 6 -0.000002395 0.000000427 0.000000768 31 6 -0.000001740 0.000000285 0.000000740 32 1 -0.000000559 0.000000350 -0.000001390 33 1 -0.000001090 0.000000153 0.000000609 34 1 -0.000000012 0.000000073 -0.000000403 35 1 -0.000000668 -0.000000038 0.000001229 36 1 0.000001820 -0.000000624 0.000001330 37 1 0.000002611 -0.000000680 0.000000526 38 1 0.000003424 -0.000000731 -0.000000310 39 1 0.000001929 -0.000000176 -0.000001751 40 1 0.000001060 -0.000000106 -0.000000865 41 1 -0.000001484 0.000000449 -0.000000785 42 1 -0.000003252 0.000000707 0.000000174 43 1 -0.000002601 0.000000390 0.000001197 44 1 -0.000000332 -0.000000070 0.000000855 45 1 0.000000254 -0.000000107 0.000000202 46 1 -0.000000687 0.000000128 0.000000128 47 1 -0.000000713 0.000000007 0.000000991 48 1 -0.000001368 0.000000206 0.000000634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003544 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000477 RMS 0.000000042 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 Trust test= 0.00D+00 RLast= 7.61D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.05827929D-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= 1.66728371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000321 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 -0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 -0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 -0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.645850D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890275 8.119141 6.732517 2 9 0 -1.803775 10.940491 2.996052 3 9 0 2.389829 9.349994 -0.061225 4 8 0 1.184743 8.320883 4.460773 5 7 0 1.092980 11.284485 4.951489 6 7 0 2.380358 11.051877 5.318093 7 7 0 2.220246 12.969417 4.100025 8 7 0 -0.463666 7.306940 6.529714 9 7 0 3.539808 3.964044 12.103399 10 6 0 3.003847 12.093694 4.783391 11 6 0 1.024062 12.419382 4.223704 12 6 0 0.045829 10.324107 5.215891 13 6 0 0.056653 9.131727 4.223250 14 6 0 -1.257233 8.303653 4.407637 15 6 0 -1.270192 7.079250 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157582 7.392684 8.099642 18 6 0 -0.862687 7.023909 7.818929 19 6 0 2.790178 4.486663 11.374264 20 6 0 0.071712 6.376194 8.740876 21 6 0 -0.238644 6.219876 10.101288 22 6 0 0.645795 5.601360 10.966850 23 6 0 1.875801 5.122803 10.486941 24 6 0 2.198795 5.276638 9.130308 25 6 0 1.304629 5.896004 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988598 28 6 0 1.342941 9.736415 0.693251 29 6 0 0.407536 10.602375 0.147271 30 6 0 -0.664471 10.996173 0.941095 31 6 0 -0.760946 10.509899 2.234351 32 1 0 4.070344 12.227340 4.902233 33 1 0 0.090701 12.798654 3.829355 34 1 0 1.032283 7.882797 5.316703 35 1 0 -2.099169 8.953713 4.149171 36 1 0 -2.714830 7.264424 9.016372 37 1 0 -1.179097 6.595651 10.492202 38 1 0 0.396908 5.487940 12.016532 39 1 0 3.148569 4.907448 8.758163 40 1 0 1.552446 6.009476 7.223281 41 1 0 1.997060 8.581107 2.381975 42 1 0 0.521070 10.960454 -0.869284 43 1 0 -1.421843 11.678351 0.572184 44 1 0 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6.225652 9.545143 5.027331 5.968512 18 C 2.547732 6.283742 8.836649 4.141416 5.495394 19 C 8.185857 11.530427 12.433128 8.066909 9.504889 20 C 3.980545 7.573194 9.575706 4.831142 6.284407 21 C 4.689027 8.672845 10.953684 6.185117 7.344652 22 C 6.064040 9.901532 11.777620 7.072150 8.287487 23 C 6.766773 10.173406 11.375288 6.857111 8.319877 24 C 6.303004 9.258991 10.055496 5.665712 7.401323 25 C 4.991266 7.934451 9.086666 4.519702 6.333494 26 C 5.212536 2.375383 3.627741 2.352383 2.869704 27 C 6.393412 3.626858 2.350610 2.642181 3.596460 28 C 7.550393 4.080994 1.347045 4.027776 4.537796 29 C 7.772225 3.622122 2.354021 4.941210 4.900573 30 C 6.839012 2.350311 3.611551 4.792171 4.388053 31 C 5.521166 1.361283 4.067239 3.678920 3.379329 32 H 8.287187 6.308311 5.978224 4.876678 3.123476 33 H 6.261982 2.781403 5.684704 4.652532 2.134586 34 H 4.176943 4.772645 5.737396 0.973540 3.421775 35 H 2.827726 2.316081 6.167299 3.358816 4.033116 36 H 2.444855 7.112507 10.621201 6.089028 6.869031 37 H 4.402769 8.686779 11.475995 6.703902 7.605722 38 H 6.756448 10.767654 12.835864 8.107758 9.165112 39 H 7.133431 9.701816 9.904216 5.828868 7.706024 40 H 4.942601 7.310855 8.057562 3.620671 5.761759 41 H 6.559473 4.515543 2.591270 2.246993 3.837710 42 H 8.803279 4.510668 2.595920 5.984756 5.857770 43 H 7.264570 2.562312 4.511242 5.760903 5.065350 44 H 3.722406 2.353768 6.364870 3.362122 2.057698 45 H 3.608890 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762674 5.517311 2.577103 5.221341 47 H 3.561551 4.510443 6.540255 3.914635 5.947736 48 H 4.657981 3.647271 4.821307 3.282497 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880389 12.119900 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952671 0.000000 11 C 2.215242 1.322381 5.802421 11.828411 2.082996 12 C 2.447473 3.601515 3.330018 10.004803 3.473956 13 C 3.207065 4.407287 2.986697 10.046595 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873499 3.149658 10.342598 6.713840 16 C 4.969037 6.487229 1.306935 8.894886 6.191882 17 C 6.459072 8.140164 2.311142 7.761824 7.728996 18 C 5.744220 7.660535 1.378913 6.863047 7.061679 19 C 8.941320 11.189124 6.481599 1.169066 10.067383 20 C 6.237572 8.344117 2.458080 5.399326 7.546451 21 C 7.286039 9.360428 3.740118 4.834659 8.561281 22 C 8.038986 10.194137 4.881402 3.513952 9.270705 23 C 7.881972 10.123274 5.089519 2.593180 9.077241 24 C 6.922380 9.191466 4.239566 3.515749 8.125027 25 C 6.039194 8.263503 2.856004 4.837379 7.312748 26 C 3.643246 4.128039 4.446671 11.409490 4.248031 27 C 3.952119 4.385780 5.226629 11.642115 4.357477 28 C 4.918927 4.777873 6.574989 12.974513 5.004460 29 C 5.552610 4.951066 7.235638 14.029525 5.518919 30 C 5.332185 4.711063 6.699509 13.846437 5.424421 31 C 4.435200 4.291558 5.366327 12.599318 4.814528 32 H 2.100168 2.148739 6.885949 10.973620 1.081388 33 H 3.241929 2.153459 6.144770 12.585964 3.145405 34 H 3.443890 5.363326 2.010192 8.228217 4.680080 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347313 9.004021 3.354551 7.716394 8.599026 37 H 7.700590 9.645743 4.088898 5.638207 8.961921 38 H 8.930876 11.043918 5.844187 3.493942 10.136590 39 H 7.083660 9.357102 4.875632 3.497669 8.213519 40 H 5.453531 7.657772 2.495828 5.652341 6.713967 41 H 3.856477 4.717920 4.988228 10.872141 4.372493 42 H 6.461342 5.622914 8.310418 15.045034 6.277033 43 H 6.113334 5.232334 7.451141 14.734227 6.123194 44 H 3.296974 3.924174 3.825356 10.739006 4.120956 45 H 2.625370 4.224163 2.732719 9.029417 3.830986 46 H 5.624529 7.047694 2.957847 9.607861 6.689420 47 H 6.661498 7.842824 3.453824 10.519041 7.715660 48 H 5.895607 6.772262 4.157421 11.301400 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100242 4.665221 4.790983 3.907863 4.701209 18 C 6.752525 4.300294 4.268137 3.664742 4.344841 19 C 10.824865 8.918115 8.954651 8.915427 9.236506 20 C 7.604731 5.292657 5.291704 4.925257 5.461589 21 C 8.635641 6.386920 6.566385 6.147952 6.742716 22 C 9.596797 7.465777 7.634574 7.344874 7.855234 23 C 9.653686 7.627997 7.656016 7.542655 7.914028 24 C 8.744916 6.740540 6.597704 6.588671 6.859724 25 C 7.683112 5.526190 5.331797 5.225052 5.556327 26 C 3.246000 2.521869 1.519405 2.531644 3.014472 27 C 3.883234 3.605629 2.533141 3.606132 3.647279 28 C 4.445683 4.741535 3.805401 4.755037 4.661643 29 C 4.505433 5.089122 4.347359 5.119208 5.140532 30 C 3.956285 4.385211 3.843009 4.429214 4.714281 31 C 3.284799 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634985 7.550393 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666403 2.635005 1.925440 2.499081 3.044800 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970105 5.605940 5.843112 4.944191 5.711596 37 H 8.835373 6.575811 6.874483 6.320230 7.015886 38 H 10.448271 8.352274 8.609773 8.280079 8.829039 39 H 9.027956 7.177387 6.926031 7.062038 7.208179 40 H 7.096728 4.991549 4.581052 4.591884 4.798152 41 H 4.367041 3.856998 2.731054 3.843268 3.763803 42 H 5.321654 6.136786 5.430822 6.169833 6.107952 43 H 4.457037 5.054903 4.690578 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686053 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168474 4.191474 2.778791 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424115 2.806148 24 C 5.537402 4.951560 3.761029 2.451353 2.425935 25 C 4.153571 3.775847 2.485083 3.716282 1.403406 26 C 3.852336 6.212164 5.755862 10.343489 6.781645 27 C 4.873577 7.236565 6.587199 10.638898 7.431944 28 C 6.124172 8.520643 7.937114 11.989097 8.813137 29 C 6.565298 8.951097 8.559978 13.004779 9.582454 30 C 5.851571 8.152257 7.944984 12.773383 9.095205 31 C 4.507566 6.787434 6.584072 11.507731 7.753432 32 H 7.057045 8.507902 7.740647 10.170748 8.059786 33 H 5.518748 7.246699 7.083314 11.545650 8.085258 34 H 2.499448 4.261478 3.254188 7.163656 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705003 2.725785 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672603 3.409497 39 H 6.178501 5.896209 4.631602 2.673853 3.409480 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337468 9.912355 7.000302 42 H 7.629593 10.017274 9.638269 14.034361 10.657042 43 H 6.491891 8.693151 8.630863 13.643549 9.852467 44 H 3.087392 4.704211 4.657571 9.628755 5.810783 45 H 2.635486 3.934284 3.485102 7.940281 4.364391 46 H 2.767035 4.827866 4.182984 8.539174 5.062355 47 H 2.709160 4.544884 4.408954 9.405557 5.572299 48 H 3.437284 5.731460 5.399260 10.211811 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080037 7.953352 6.729252 27 C 8.786543 9.710289 9.469292 8.228962 7.124395 28 C 10.167528 11.096465 10.839083 9.581547 8.497250 29 C 10.895242 11.921837 11.793654 10.595614 9.433061 30 C 10.339414 11.460216 11.492285 10.391082 9.145837 31 C 8.975846 10.115790 10.201886 9.148842 7.875295 32 H 9.038096 9.613050 9.299432 8.348148 7.687475 33 H 9.095380 10.151503 10.316430 9.440598 8.298581 34 H 5.222338 6.105611 5.921186 4.764074 3.572307 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873355 3.397384 2.142795 1.084555 41 H 8.376251 9.187213 8.812777 7.516663 6.511049 42 H 11.975128 12.993441 12.840455 11.623785 10.480673 43 H 11.045303 12.216956 12.334993 11.284167 10.008606 44 H 6.800200 7.975525 8.298647 7.513066 6.253812 45 H 5.387975 6.442663 6.650924 5.853930 4.671865 46 H 6.405684 7.389108 7.279684 6.133610 4.911913 47 H 6.747353 7.898611 8.070645 7.123007 5.823589 48 H 7.807941 8.906280 8.912273 7.802878 6.527030 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386708 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395059 2.379525 2.720221 2.393700 1.385019 32 H 5.137271 5.033451 5.599908 6.218226 6.294828 33 H 3.331189 4.159324 4.558571 4.299042 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001686 4.064696 36 H 7.256383 8.307045 9.583871 9.977577 9.129075 37 H 8.385499 9.232230 10.594552 11.206643 10.528679 38 H 10.114413 10.744325 12.131002 12.924275 12.415009 39 H 8.172410 8.265990 9.571939 10.681428 10.616891 40 H 5.888072 6.165054 7.521653 8.513252 8.321522 41 H 2.148822 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881514 4.162338 5.134611 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367961 3.681517 4.792441 5.532291 5.331661 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133152 3.901839 4.280966 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429247 5.317580 5.221536 0.000000 35 H 2.806973 7.024716 4.436371 3.509413 0.000000 36 H 7.768307 9.359234 8.087265 5.301961 5.188678 37 H 9.148131 9.514217 9.191473 5.773451 6.829423 38 H 11.056752 10.465510 10.980445 7.143300 8.951946 39 H 9.446263 8.324583 9.793612 5.017470 8.071791 40 H 7.105985 7.098515 7.729708 2.723039 5.608295 41 H 3.368772 4.893386 4.849415 3.167185 4.476707 42 H 3.388084 6.892949 5.063734 6.928185 6.006460 43 H 2.136554 7.015328 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338789 7.413632 6.377345 2.599426 3.061066 47 H 4.487574 8.574617 6.704550 3.878336 2.513375 48 H 3.170201 7.589855 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933409 10.244650 7.448323 5.499929 42 H 11.038926 12.289241 14.000288 11.671776 9.542826 43 H 9.615554 11.148969 13.137813 11.564775 9.231448 44 H 5.563124 6.821613 8.796150 8.043351 5.808980 45 H 4.830381 5.587909 7.306129 6.369217 4.284227 46 H 5.851983 6.835932 8.407982 6.369376 4.053432 47 H 5.453083 6.920830 8.816593 7.552852 5.192763 48 H 6.739349 8.086655 9.892513 8.071553 5.697261 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207604 4.699951 0.000000 45 H 4.469728 7.181295 6.132354 1.771868 0.000000 46 H 3.478385 6.493979 6.183938 4.677959 4.361586 47 H 4.837102 6.901371 6.074939 4.793385 4.918253 48 H 3.442178 5.181588 4.690904 4.427829 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420622 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850546463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1308 858. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1275 225. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000691 -0.000000381 0.000001514 2 9 -0.000001378 0.000000120 0.000001311 3 9 -0.000002734 0.000000768 -0.000000900 4 8 -0.000000463 0.000000185 -0.000000420 5 7 -0.000000451 0.000000084 -0.000000018 6 7 -0.000000232 0.000000166 -0.000000679 7 7 -0.000000971 0.000000323 -0.000000424 8 7 0.000000541 -0.000000123 0.000000146 9 7 0.000003536 -0.000000465 -0.000002067 10 6 -0.000000661 0.000000277 -0.000000925 11 6 -0.000000864 0.000000210 0.000000101 12 6 -0.000000287 -0.000000044 0.000000287 13 6 -0.000000626 0.000000113 0.000000183 14 6 -0.000000548 -0.000000039 0.000000804 15 6 -0.000000824 0.000000105 0.000000646 16 6 0.000000289 -0.000000207 0.000000786 17 6 0.000001308 -0.000000493 0.000001095 18 6 0.000001195 -0.000000300 0.000000369 19 6 0.000003056 -0.000000365 -0.000001771 20 6 0.000001723 -0.000000372 -0.000000058 21 6 0.000002478 -0.000000616 0.000000196 22 6 0.000003051 -0.000000637 -0.000000554 23 6 0.000002677 -0.000000423 -0.000001086 24 6 0.000002013 -0.000000298 -0.000001057 25 6 0.000001721 -0.000000314 -0.000000773 26 6 -0.000001393 0.000000261 0.000000220 27 6 -0.000001689 0.000000427 -0.000000368 28 6 -0.000002411 0.000000603 -0.000000374 29 6 -0.000002765 0.000000601 0.000000199 30 6 -0.000002348 0.000000402 0.000000732 31 6 -0.000001736 0.000000307 0.000000722 32 1 -0.000000558 0.000000346 -0.000001413 33 1 -0.000001160 0.000000168 0.000000561 34 1 -0.000000020 0.000000058 -0.000000404 35 1 -0.000000660 -0.000000048 0.000001217 36 1 0.000001824 -0.000000629 0.000001340 37 1 0.000002558 -0.000000654 0.000000512 38 1 0.000003404 -0.000000702 -0.000000411 39 1 0.000001846 -0.000000124 -0.000001762 40 1 0.000001040 -0.000000087 -0.000000900 41 1 -0.000001491 0.000000472 -0.000000801 42 1 -0.000003251 0.000000705 0.000000187 43 1 -0.000002608 0.000000399 0.000001199 44 1 -0.000000308 -0.000000056 0.000000853 45 1 0.000000276 -0.000000080 0.000000251 46 1 -0.000000694 0.000000141 0.000000131 47 1 -0.000000723 0.000000004 0.000000992 48 1 -0.000001374 0.000000213 0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003536 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000031 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 Trust test= 0.00D+00 RLast= 7.78D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-6.31752803D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000247 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 -0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 -0.00000 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3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.732563D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119139 6.732516 2 9 0 -1.803773 10.940494 2.996054 3 9 0 2.389827 9.349992 -0.061227 4 8 0 1.184743 8.320881 4.460772 5 7 0 1.092981 11.284483 4.951490 6 7 0 2.380360 11.051875 5.318092 7 7 0 2.220247 12.969416 4.100026 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539809 3.964051 12.103402 10 6 0 3.003849 12.093693 4.783390 11 6 0 1.024063 12.419382 4.223707 12 6 0 0.045830 10.324106 5.215891 13 6 0 0.056654 9.131726 4.223250 14 6 0 -1.257234 8.303653 4.407636 15 6 0 -1.270194 7.079251 3.493594 16 6 0 -1.411892 7.883538 5.839436 17 6 0 -2.157584 7.392681 8.099640 18 6 0 -0.862688 7.023907 7.818929 19 6 0 2.790178 4.486667 11.374265 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238645 6.219874 10.101287 22 6 0 0.645794 5.601360 10.966849 23 6 0 1.875801 5.122806 10.486941 24 6 0 2.198797 5.276642 9.130310 25 6 0 1.304631 5.896006 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243579 9.251477 1.988596 28 6 0 1.342939 9.736414 0.693250 29 6 0 0.407535 10.602376 0.147271 30 6 0 -0.664470 10.996175 0.941096 31 6 0 -0.760945 10.509901 2.234352 32 1 0 4.070346 12.227338 4.902231 33 1 0 0.090702 12.798654 3.829358 34 1 0 1.032282 7.882795 5.316702 35 1 0 -2.099169 8.953713 4.149171 36 1 0 -2.714831 7.264420 9.016371 37 1 0 -1.179100 6.595646 10.492201 38 1 0 0.396906 5.487939 12.016531 39 1 0 3.148572 4.907455 8.758165 40 1 0 1.552448 6.009479 7.223282 41 1 0 1.997059 8.581105 2.381972 42 1 0 0.521069 10.960455 -0.869284 43 1 0 -1.421842 11.678354 0.572186 44 1 0 -0.907441 10.855144 5.170801 45 1 0 0.181782 9.945578 6.231837 46 1 0 -0.407541 6.442085 3.701686 47 1 0 -2.179266 6.492770 3.644795 48 1 0 -1.228693 7.381410 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806422 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390529 3.511872 5.527332 3.005355 0.000000 6 N 6.195252 4.786569 5.642125 3.102068 1.358620 7 N 7.521479 4.639829 5.517700 4.776116 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655767 13.353240 9.107036 10.522621 10 C 7.371355 5.257153 5.601360 4.200873 2.081944 11 C 6.333109 3.419195 5.444917 4.108494 1.349967 12 C 3.972751 2.954428 5.855868 2.424920 1.445254 13 C 4.000768 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442615 3.834663 15 C 3.767844 3.929562 5.584691 2.916126 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316164 17 C 1.712778 6.225653 9.545144 5.027332 5.968513 18 C 2.547732 6.283742 8.836650 4.141417 5.495394 19 C 8.185856 11.530425 12.433129 8.066908 9.504884 20 C 3.980545 7.573194 9.575706 4.831142 6.284405 21 C 4.689027 8.672844 10.953685 6.185118 7.344652 22 C 6.064040 9.901531 11.777622 7.072150 8.287486 23 C 6.766773 10.173405 11.375289 6.857111 8.319874 24 C 6.303004 9.258989 10.055497 5.665711 7.401319 25 C 4.991267 7.934451 9.086666 4.519701 6.333491 26 C 5.212536 2.375383 3.627741 2.352383 2.869705 27 C 6.393412 3.626858 2.350610 2.642181 3.596461 28 C 7.550393 4.080994 1.347045 4.027777 4.537798 29 C 7.772225 3.622122 2.354021 4.941210 4.900574 30 C 6.839013 2.350311 3.611551 4.792171 4.388053 31 C 5.521167 1.361283 4.067239 3.678920 3.379328 32 H 8.287189 6.308308 5.978225 4.876679 3.123476 33 H 6.261982 2.781400 5.684708 4.652533 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421776 35 H 2.827727 2.316082 6.167299 3.358816 4.033116 36 H 2.444855 7.112507 10.621202 6.089028 6.869032 37 H 4.402769 8.686780 11.475997 6.703903 7.605723 38 H 6.756448 10.767653 12.835865 8.107758 9.165111 39 H 7.133432 9.701815 9.904217 5.828867 7.706019 40 H 4.942602 7.310854 8.057562 3.620670 5.761755 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803279 4.510668 2.595920 5.984756 5.857771 43 H 7.264570 2.562312 4.511242 5.760903 5.065350 44 H 3.722407 2.353768 6.364871 3.362122 2.057698 45 H 3.608892 3.924612 6.695733 2.604273 2.064520 46 H 4.261738 4.762675 5.517310 2.577103 5.221341 47 H 3.561550 4.510445 6.540254 3.914635 5.947737 48 H 4.657980 3.647273 4.821306 3.282497 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856034 6.720894 0.000000 9 N 9.880385 12.119896 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952667 0.000000 11 C 2.215242 1.322381 5.802420 11.828406 2.082995 12 C 2.447473 3.601515 3.330017 10.004799 3.473956 13 C 3.207065 4.407288 2.986696 10.046594 4.215799 14 C 4.649059 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873499 3.149658 10.342601 6.713840 16 C 4.969038 6.487229 1.306935 8.894886 6.191882 17 C 6.459075 8.140165 2.311142 7.761823 7.728998 18 C 5.744221 7.660535 1.378913 6.863047 7.061680 19 C 8.941316 11.189120 6.481599 1.169066 10.067379 20 C 6.237572 8.344116 2.458080 5.399325 7.546451 21 C 7.286040 9.360428 3.740119 4.834658 8.561282 22 C 8.038986 10.194136 4.881402 3.513951 9.270705 23 C 7.881970 10.123271 5.089519 2.593180 9.077238 24 C 6.922376 9.191462 4.239566 3.515749 8.125023 25 C 6.039191 8.263500 2.856004 4.837378 7.312745 26 C 3.643246 4.128040 4.446671 11.409489 4.248030 27 C 3.952119 4.385783 5.226629 11.642115 4.357478 28 C 4.918928 4.777876 6.574989 12.974513 5.004461 29 C 5.552610 4.951068 7.235638 14.029525 5.518919 30 C 5.332184 4.711063 6.699509 13.846436 5.424420 31 C 4.435199 4.291557 5.366327 12.599317 4.814526 32 H 2.100168 2.148738 6.885949 10.973616 1.081388 33 H 3.241929 2.153459 6.144768 12.585959 3.145405 34 H 3.443891 5.363327 2.010192 8.228216 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347316 9.004022 3.354551 7.716394 8.599029 37 H 7.700593 9.645745 4.088898 5.638206 8.961924 38 H 8.930877 11.043918 5.844187 3.493941 10.136590 39 H 7.083654 9.357097 4.875632 3.497669 8.213513 40 H 5.453526 7.657768 2.495828 5.652341 6.713963 41 H 3.856478 4.717923 4.988228 10.872141 4.372494 42 H 6.461342 5.622915 8.310417 15.045034 6.277033 43 H 6.113333 5.232333 7.451140 14.734225 6.123192 44 H 3.296974 3.924174 3.825354 10.739002 4.120956 45 H 2.625370 4.224163 2.732718 9.029412 3.830986 46 H 5.624529 7.047695 2.957847 9.607864 6.689420 47 H 6.661498 7.842824 3.453825 10.519044 7.715660 48 H 5.895607 6.772262 4.157421 11.301402 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100243 4.665222 4.790984 3.907863 4.701208 18 C 6.752525 4.300293 4.268137 3.664742 4.344841 19 C 10.824860 8.918111 8.954650 8.915427 9.236508 20 C 7.604730 5.292656 5.291704 4.925258 5.461590 21 C 8.635640 6.386920 6.566385 6.147953 6.742717 22 C 9.596795 7.465776 7.634574 7.344875 7.855235 23 C 9.653682 7.627994 7.656016 7.542655 7.914030 24 C 8.744912 6.740536 6.597703 6.588671 6.859727 25 C 7.683109 5.526187 5.331796 5.225053 5.556329 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883237 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741536 3.805401 4.755037 4.661643 29 C 4.505435 5.089123 4.347359 5.119208 5.140532 30 C 3.956285 4.385211 3.843009 4.429214 4.714281 31 C 3.284799 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970106 5.605941 5.843113 4.944191 5.711595 37 H 8.835374 6.575812 6.874484 6.320231 7.015886 38 H 10.448269 8.352273 8.609773 8.280079 8.829040 39 H 9.027951 7.177382 6.926029 7.062038 7.208182 40 H 7.096724 4.991545 4.581050 4.591885 4.798154 41 H 4.367044 3.856999 2.731054 3.843268 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450631 44 H 2.659800 1.092136 2.190320 2.686053 4.147528 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170568 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269871 1.424114 2.806147 24 C 5.537403 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587200 10.638898 7.431945 28 C 6.124172 8.520644 7.937115 11.989097 8.813137 29 C 6.565298 8.951098 8.559979 13.004779 9.582454 30 C 5.851571 8.152258 7.944984 12.773382 9.095205 31 C 4.507566 6.787435 6.584072 11.507729 7.753432 32 H 7.057045 8.507905 7.740649 10.170744 8.059787 33 H 5.518748 7.246699 7.083314 11.545645 8.085257 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326680 9.801132 5.695620 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833330 2.705003 2.725786 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409480 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337469 9.912355 7.000303 42 H 7.629592 10.017275 9.638269 14.034361 10.657042 43 H 6.491891 8.693151 8.630863 13.643547 9.852467 44 H 3.087392 4.704211 4.657570 9.628751 5.810781 45 H 2.635486 3.934286 3.485102 7.940277 4.364390 46 H 2.767035 4.827865 4.182985 8.539177 5.062357 47 H 2.709160 4.544883 4.408954 9.405559 5.572300 48 H 3.437284 5.731460 5.399260 10.211813 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076064 9.126252 9.080036 7.953351 6.729251 27 C 8.786544 9.710290 9.469292 8.228962 7.124395 28 C 10.167529 11.096465 10.839083 9.581547 8.497251 29 C 10.895243 11.921837 11.793654 10.595614 9.433061 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975846 10.115790 10.201885 9.148842 7.875294 32 H 9.038098 9.613051 9.299430 8.348145 7.687472 33 H 9.095379 10.151500 10.316426 9.440594 8.298578 34 H 5.222339 6.105611 5.921186 4.764073 3.572307 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142795 1.084555 41 H 8.376253 9.187214 8.812778 7.516663 6.511049 42 H 11.975129 12.993441 12.840456 11.623785 10.480673 43 H 11.045303 12.216956 12.334992 11.284167 10.008606 44 H 6.800200 7.975523 8.298644 7.513062 6.253809 45 H 5.387975 6.442661 6.650920 5.853926 4.671861 46 H 6.405685 7.389109 7.279687 6.133613 4.911916 47 H 6.747354 7.898612 8.070647 7.123010 5.823592 48 H 7.807942 8.906281 8.912275 7.802880 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137271 5.033451 5.599909 6.218225 6.294826 33 H 3.331190 4.159327 4.558574 4.299045 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001685 4.064696 36 H 7.256384 8.307046 9.583872 9.977577 9.129076 37 H 8.385500 9.232231 10.594553 11.206643 10.528679 38 H 10.114413 10.744326 12.131003 12.924276 12.415009 39 H 8.172409 8.265989 9.571939 10.681428 10.616890 40 H 5.888071 6.165053 7.521653 8.513252 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124075 5.460021 46 H 3.367961 3.681516 4.792440 5.532291 5.331661 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901838 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317582 5.221536 0.000000 35 H 2.806973 7.024715 4.436371 3.509413 0.000000 36 H 7.768307 9.359238 8.087265 5.301962 5.188678 37 H 9.148132 9.514221 9.191473 5.773452 6.829424 38 H 11.056752 10.465511 10.980443 7.143301 8.951946 39 H 9.446262 8.324577 9.793607 5.017469 8.071791 40 H 7.105984 7.098511 7.729704 2.723037 5.608295 41 H 3.368773 4.893388 4.849417 3.167186 4.476707 42 H 3.388084 6.892949 5.063737 6.928185 6.006459 43 H 2.136554 7.015326 3.761919 6.552818 4.547225 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244076 46 H 4.338789 7.413632 6.377345 2.599426 3.061066 47 H 4.487574 8.574617 6.704550 3.878335 2.513375 48 H 3.170202 7.589855 5.745142 3.689988 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448323 5.499929 42 H 11.038926 12.289242 14.000288 11.671776 9.542826 43 H 9.615554 11.148970 13.137812 11.564774 9.231447 44 H 5.563125 6.821614 8.796149 8.043347 5.808976 45 H 4.830383 5.587910 7.306128 6.369212 4.284222 46 H 5.851982 6.835932 8.407983 6.369380 4.053436 47 H 5.453082 6.920830 8.816593 7.552856 5.192767 48 H 6.739348 8.086655 9.892514 8.071556 5.697263 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469729 7.181296 6.132354 1.771868 0.000000 46 H 3.478384 6.493978 6.183938 4.677958 4.361586 47 H 4.837101 6.901371 6.074940 4.793385 4.918254 48 H 3.442177 5.181587 4.690905 4.427829 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850234101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2264. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2771 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2264. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2758 374. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000610 -0.000000396 0.000001528 2 9 -0.000001358 0.000000080 0.000001278 3 9 -0.000002740 0.000000757 -0.000000902 4 8 -0.000000465 0.000000166 -0.000000440 5 7 -0.000000452 0.000000112 -0.000000075 6 7 -0.000000256 0.000000192 -0.000000745 7 7 -0.000001022 0.000000267 -0.000000425 8 7 0.000000634 -0.000000175 0.000000234 9 7 0.000003536 -0.000000452 -0.000002094 10 6 -0.000000575 0.000000264 -0.000000874 11 6 -0.000000932 0.000000229 0.000000048 12 6 -0.000000259 0.000000023 0.000000379 13 6 -0.000000683 0.000000091 0.000000241 14 6 -0.000000459 0.000000019 0.000000739 15 6 -0.000000856 0.000000084 0.000000606 16 6 0.000000271 -0.000000200 0.000000809 17 6 0.000001392 -0.000000472 0.000001087 18 6 0.000001236 -0.000000354 0.000000414 19 6 0.000003319 -0.000000566 -0.000001473 20 6 0.000001737 -0.000000372 -0.000000126 21 6 0.000002387 -0.000000531 0.000000007 22 6 0.000002821 -0.000000555 -0.000000436 23 6 0.000002654 -0.000000409 -0.000001155 24 6 0.000002062 -0.000000257 -0.000001328 25 6 0.000001528 -0.000000198 -0.000000798 26 6 -0.000001389 0.000000304 0.000000214 27 6 -0.000001735 0.000000451 -0.000000368 28 6 -0.000002388 0.000000613 -0.000000374 29 6 -0.000002732 0.000000584 0.000000207 30 6 -0.000002377 0.000000420 0.000000758 31 6 -0.000001746 0.000000280 0.000000760 32 1 -0.000000559 0.000000352 -0.000001391 33 1 -0.000001096 0.000000149 0.000000609 34 1 -0.000000018 0.000000081 -0.000000413 35 1 -0.000000665 -0.000000042 0.000001225 36 1 0.000001822 -0.000000625 0.000001335 37 1 0.000002596 -0.000000670 0.000000512 38 1 0.000003409 -0.000000716 -0.000000343 39 1 0.000001891 -0.000000153 -0.000001766 40 1 0.000001047 -0.000000099 -0.000000863 41 1 -0.000001491 0.000000453 -0.000000787 42 1 -0.000003251 0.000000708 0.000000172 43 1 -0.000002605 0.000000395 0.000001197 44 1 -0.000000326 -0.000000067 0.000000858 45 1 0.000000257 -0.000000105 0.000000203 46 1 -0.000000687 0.000000128 0.000000128 47 1 -0.000000717 0.000000005 0.000000991 48 1 -0.000001370 0.000000207 0.000000639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003536 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000019 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 Trust test= 0.00D+00 RLast= 6.26D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-2.69828008D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000194 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 -0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 -0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 -0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 0.00000 0.00000 -0.00000 -0.00000 2.13953 A41 2.15658 -0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 -0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A51 2.11139 0.00000 0.00000 0.00000 0.00000 2.11139 A52 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A55 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A56 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A57 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A59 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08829 A60 2.09317 -0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 -0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A67 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 -0.00000 0.00000 -0.00000 -0.00000 2.12065 A78 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 -0.00000 0.00000 -0.00000 -0.00000 2.12053 A80 2.08295 -0.00000 0.00000 0.00000 0.00000 2.08295 A81 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A82 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 A83 2.15122 -0.00000 0.00000 -0.00000 -0.00000 2.15122 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D3 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D4 -3.12078 0.00000 0.00000 0.00000 0.00000 -3.12077 D5 1.21597 0.00000 0.00000 -0.00000 -0.00000 1.21597 D6 -0.88239 -0.00000 0.00000 -0.00000 -0.00000 -0.88240 D7 -2.97685 -0.00000 0.00000 -0.00000 -0.00000 -2.97685 D8 0.01038 0.00000 0.00000 0.00000 0.00000 0.01038 D9 3.04117 0.00000 0.00000 0.00000 0.00000 3.04117 D10 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D11 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D12 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D13 0.12438 0.00000 0.00000 0.00000 0.00000 0.12438 D14 -1.35391 0.00000 0.00000 -0.00000 -0.00000 -1.35391 D15 2.79310 0.00000 0.00000 -0.00000 -0.00000 2.79310 D16 0.75411 -0.00000 0.00000 -0.00000 -0.00000 0.75410 D17 1.65460 0.00000 0.00000 -0.00000 -0.00000 1.65460 D18 -0.48157 0.00000 0.00000 -0.00000 -0.00000 -0.48158 D19 -2.52057 -0.00000 0.00000 -0.00000 -0.00000 -2.52057 D20 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D21 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D22 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D23 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D24 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D25 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D26 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D27 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D28 0.00824 -0.00000 0.00000 -0.00000 -0.00000 0.00824 D29 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D30 1.21866 -0.00000 0.00000 -0.00000 -0.00000 1.21866 D31 -2.95184 -0.00000 0.00000 -0.00000 -0.00000 -2.95184 D32 -0.83302 0.00000 0.00000 -0.00000 -0.00000 -0.83302 D33 -2.95926 -0.00000 0.00000 -0.00000 -0.00000 -2.95926 D34 -0.84658 0.00000 0.00000 -0.00000 -0.00000 -0.84658 D35 1.27224 0.00000 0.00000 -0.00000 -0.00000 1.27224 D36 -0.87873 -0.00000 0.00000 -0.00000 -0.00000 -0.87873 D37 1.23395 -0.00000 0.00000 -0.00000 -0.00000 1.23395 D38 -2.93041 0.00000 0.00000 -0.00000 -0.00000 -2.93041 D39 -0.99108 -0.00000 0.00000 -0.00000 -0.00000 -0.99108 D40 1.14850 -0.00000 0.00000 -0.00000 -0.00000 1.14850 D41 -3.07705 -0.00000 0.00000 -0.00000 -0.00000 -3.07705 D42 -3.09852 -0.00000 0.00000 -0.00000 -0.00000 -3.09853 D43 -0.95895 -0.00000 0.00000 -0.00000 -0.00000 -0.95895 D44 1.09869 -0.00000 0.00000 -0.00000 -0.00000 1.09869 D45 1.06549 -0.00000 0.00000 -0.00000 -0.00000 1.06549 D46 -3.07812 -0.00000 0.00000 -0.00000 -0.00000 -3.07812 D47 -1.02049 -0.00000 0.00000 -0.00000 -0.00000 -1.02049 D48 0.01566 -0.00000 0.00000 -0.00000 -0.00000 0.01566 D49 -3.09956 -0.00000 0.00000 -0.00000 -0.00000 -3.09956 D50 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 D51 -1.01524 -0.00000 0.00000 -0.00000 -0.00000 -1.01524 D52 -2.07864 -0.00000 0.00000 -0.00000 -0.00000 -2.07864 D53 1.08932 -0.00000 0.00000 -0.00000 -0.00000 1.08932 D54 1.02079 -0.00000 0.00000 0.00000 0.00000 1.02079 D55 3.11785 -0.00000 0.00000 0.00000 0.00000 3.11785 D56 -1.07039 -0.00000 0.00000 0.00000 0.00000 -1.07039 D57 -1.11987 0.00000 0.00000 0.00000 0.00000 -1.11987 D58 0.97719 0.00000 0.00000 0.00000 0.00000 0.97719 D59 3.07214 0.00000 0.00000 0.00000 0.00000 3.07214 D60 3.09148 -0.00000 0.00000 0.00000 0.00000 3.09148 D61 -1.09465 -0.00000 0.00000 0.00000 0.00000 -1.09465 D62 1.00030 -0.00000 0.00000 0.00000 0.00000 1.00030 D63 2.27946 -0.00000 0.00000 -0.00000 -0.00000 2.27946 D64 -0.86686 -0.00000 0.00000 -0.00000 -0.00000 -0.86686 D65 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0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D84 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D85 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D86 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D87 -3.12735 -0.00000 0.00000 -0.00000 -0.00000 -3.12735 D88 0.00890 -0.00000 0.00000 -0.00000 -0.00000 0.00890 D89 3.14044 -0.00000 0.00000 0.00000 0.00000 3.14044 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00416 -0.00000 0.00000 0.00000 0.00000 0.00416 D92 -3.13587 0.00000 0.00000 0.00000 0.00000 -3.13587 D93 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D94 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D95 -0.00182 -0.00000 0.00000 -0.00000 -0.00000 -0.00182 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D100 0.00433 0.00000 0.00000 0.00000 0.00000 0.00433 D101 -3.12288 0.00000 0.00000 0.00000 0.00000 -3.12288 D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 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 0.000002 0.000004 YES Predicted change in Energy=-2.486566D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119139 6.732517 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389830 9.349993 -0.061225 4 8 0 1.184743 8.320883 4.460773 5 7 0 1.092980 11.284485 4.951489 6 7 0 2.380359 11.051877 5.318093 7 7 0 2.220247 12.969416 4.100025 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539810 3.964046 12.103399 10 6 0 3.003848 12.093693 4.783391 11 6 0 1.024063 12.419382 4.223704 12 6 0 0.045829 10.324107 5.215891 13 6 0 0.056653 9.131727 4.223250 14 6 0 -1.257234 8.303653 4.407637 15 6 0 -1.270193 7.079250 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392683 8.099641 18 6 0 -0.862688 7.023908 7.818929 19 6 0 2.790178 4.486664 11.374264 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645795 5.601360 10.966849 23 6 0 1.875801 5.122804 10.486940 24 6 0 2.198796 5.276639 9.130308 25 6 0 1.304630 5.896005 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988598 28 6 0 1.342941 9.736415 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760945 10.509900 2.234351 32 1 0 4.070345 12.227339 4.902233 33 1 0 0.090702 12.798654 3.829355 34 1 0 1.032282 7.882797 5.316704 35 1 0 -2.099169 8.953713 4.149172 36 1 0 -2.714830 7.264422 9.016372 37 1 0 -1.179098 6.595649 10.492202 38 1 0 0.396908 5.487940 12.016531 39 1 0 3.148570 4.907451 8.758163 40 1 0 1.552446 6.009477 7.223281 41 1 0 1.997060 8.581106 2.381975 42 1 0 0.521071 10.960454 -0.869284 43 1 0 -1.421843 11.678351 0.572184 44 1 0 -0.907443 10.855145 5.170800 45 1 0 0.181780 9.945580 6.231837 46 1 0 -0.407541 6.442085 3.701687 47 1 0 -2.179265 6.492770 3.644795 48 1 0 -1.228693 7.381410 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806422 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390529 3.511874 5.527330 3.005355 0.000000 6 N 6.195251 4.786571 5.642123 3.102067 1.358620 7 N 7.521479 4.639832 5.517696 4.776114 2.198799 8 N 2.566950 5.242648 7.467060 2.832993 4.553549 9 N 9.351854 12.655768 13.353238 9.107036 10.522624 10 C 7.371355 5.257156 5.601358 4.200872 2.081944 11 C 6.333109 3.419198 5.444913 4.108493 1.349967 12 C 3.972751 2.954429 5.855868 2.424920 1.445254 13 C 4.000768 2.870338 4.883449 1.409422 2.497733 14 C 2.847093 3.040427 5.862305 2.442615 3.834663 15 C 3.767845 3.929560 5.584692 2.916127 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316164 17 C 1.712778 6.225653 9.545143 5.027331 5.968513 18 C 2.547732 6.283743 8.836649 4.141416 5.495395 19 C 8.185857 11.530427 12.433127 8.066908 9.504887 20 C 3.980545 7.573195 9.575705 4.831142 6.284406 21 C 4.689027 8.672845 10.953683 6.185117 7.344653 22 C 6.064040 9.901533 11.777620 7.072149 8.287487 23 C 6.766773 10.173406 11.375287 6.857110 8.319876 24 C 6.303004 9.258990 10.055495 5.665711 7.401322 25 C 4.991266 7.934451 9.086665 4.519701 6.333493 26 C 5.212536 2.375383 3.627741 2.352383 2.869704 27 C 6.393412 3.626858 2.350610 2.642181 3.596460 28 C 7.550394 4.080994 1.347045 4.027776 4.537796 29 C 7.772226 3.622122 2.354021 4.941210 4.900573 30 C 6.839013 2.350311 3.611551 4.792171 4.388053 31 C 5.521167 1.361283 4.067239 3.678920 3.379329 32 H 8.287188 6.308311 5.978224 4.876678 3.123476 33 H 6.261984 2.781403 5.684704 4.652532 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827726 2.316082 6.167300 3.358816 4.033116 36 H 2.444855 7.112508 10.621202 6.089028 6.869032 37 H 4.402770 8.686780 11.475995 6.703902 7.605722 38 H 6.756448 10.767655 12.835863 8.107757 9.165112 39 H 7.133431 9.701816 9.904215 5.828867 7.706022 40 H 4.942601 7.310855 8.057561 3.620670 5.761758 41 H 6.559473 4.515544 2.591270 2.246993 3.837710 42 H 8.803280 4.510668 2.595920 5.984756 5.857770 43 H 7.264571 2.562312 4.511242 5.760903 5.065350 44 H 3.722408 2.353768 6.364870 3.362122 2.057698 45 H 3.608891 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762673 5.517311 2.577103 5.221341 47 H 3.561550 4.510443 6.540255 3.914635 5.947737 48 H 4.657980 3.647270 4.821307 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880387 12.119898 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952668 0.000000 11 C 2.215242 1.322381 5.802420 11.828410 2.082996 12 C 2.447473 3.601515 3.330018 10.004802 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342599 6.713839 16 C 4.969038 6.487229 1.306935 8.894886 6.191882 17 C 6.459073 8.140165 2.311142 7.761824 7.728997 18 C 5.744220 7.660535 1.378913 6.863047 7.061679 19 C 8.941318 11.189122 6.481599 1.169066 10.067381 20 C 6.237572 8.344117 2.458080 5.399326 7.546450 21 C 7.286039 9.360428 3.740119 4.834659 8.561281 22 C 8.038986 10.194137 4.881402 3.513952 9.270705 23 C 7.881971 10.123273 5.089519 2.593180 9.077239 24 C 6.922378 9.191465 4.239566 3.515749 8.125025 25 C 6.039193 8.263502 2.856004 4.837378 7.312746 26 C 3.643246 4.128039 4.446671 11.409489 4.248031 27 C 3.952119 4.385780 5.226629 11.642114 4.357476 28 C 4.918927 4.777873 6.574989 12.974512 5.004460 29 C 5.552610 4.951066 7.235638 14.029524 5.518919 30 C 5.332185 4.711063 6.699509 13.846437 5.424421 31 C 4.435200 4.291558 5.366327 12.599318 4.814528 32 H 2.100168 2.148739 6.885948 10.973617 1.081388 33 H 3.241929 2.153459 6.144769 12.585963 3.145405 34 H 3.443890 5.363325 2.010191 8.228216 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347315 9.004022 3.354551 7.716394 8.599028 37 H 7.700590 9.645744 4.088898 5.638207 8.961922 38 H 8.930876 11.043918 5.844187 3.493941 10.136589 39 H 7.083657 9.357100 4.875632 3.497669 8.213516 40 H 5.453528 7.657770 2.495828 5.652341 6.713964 41 H 3.856477 4.717920 4.988227 10.872139 4.372492 42 H 6.461342 5.622913 8.310417 15.045033 6.277033 43 H 6.113334 5.232334 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825356 10.739005 4.120956 45 H 2.625370 4.224163 2.732719 9.029416 3.830986 46 H 5.624529 7.047694 2.957847 9.607863 6.689420 47 H 6.661498 7.842824 3.453825 10.519042 7.715660 48 H 5.895607 6.772261 4.157421 11.301401 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910350 2.515285 1.500156 2.483934 17 C 7.100244 4.665222 4.790984 3.907863 4.701209 18 C 6.752526 4.300294 4.268137 3.664742 4.344841 19 C 10.824864 8.918114 8.954650 8.915427 9.236507 20 C 7.604731 5.292657 5.291704 4.925257 5.461589 21 C 8.635641 6.386921 6.566385 6.147953 6.742717 22 C 9.596797 7.465777 7.634573 7.344874 7.855234 23 C 9.653685 7.627996 7.656016 7.542655 7.914028 24 C 8.744914 6.740539 6.597704 6.588671 6.859725 25 C 7.683111 5.526189 5.331796 5.225052 5.556327 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883234 3.605629 2.533142 3.606132 3.647279 28 C 4.445683 4.741535 3.805401 4.755037 4.661643 29 C 4.505432 5.089122 4.347359 5.119209 5.140532 30 C 3.956285 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666403 2.635005 1.925440 2.499081 3.044800 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970106 5.605941 5.843112 4.944191 5.711596 37 H 8.835374 6.575812 6.874483 6.320230 7.015887 38 H 10.448271 8.352274 8.609773 8.280079 8.829040 39 H 9.027954 7.177386 6.926030 7.062038 7.208180 40 H 7.096726 4.991548 4.581051 4.591884 4.798153 41 H 4.367041 3.856998 2.731054 3.843269 3.763803 42 H 5.321654 6.136786 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168474 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212164 5.755862 10.343489 6.781645 27 C 4.873577 7.236565 6.587199 10.638897 7.431944 28 C 6.124172 8.520644 7.937114 11.989096 8.813137 29 C 6.565298 8.951098 8.559978 13.004778 9.582454 30 C 5.851571 8.152258 7.944985 12.773383 9.095205 31 C 4.507566 6.787435 6.584072 11.507730 7.753432 32 H 7.057045 8.507903 7.740647 10.170745 8.059786 33 H 5.518749 7.246700 7.083315 11.545649 8.085258 34 H 2.499448 4.261478 3.254187 7.163655 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705003 2.725785 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409480 40 H 3.770203 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912354 7.000302 42 H 7.629593 10.017275 9.638269 14.034360 10.657041 43 H 6.491891 8.693151 8.630864 13.643548 9.852467 44 H 3.087393 4.704212 4.657572 9.628755 5.810783 45 H 2.635486 3.934285 3.485103 7.940281 4.364391 46 H 2.767035 4.827866 4.182985 8.539175 5.062356 47 H 2.709160 4.544884 4.408954 9.405557 5.572300 48 H 3.437284 5.731460 5.399260 10.211812 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710289 9.469291 8.228961 7.124394 28 C 10.167528 11.096464 10.839082 9.581546 8.497250 29 C 10.895242 11.921837 11.793653 10.595613 9.433061 30 C 10.339414 11.460216 11.492285 10.391081 9.145836 31 C 8.975846 10.115790 10.201886 9.148842 7.875294 32 H 9.038096 9.613049 9.299430 8.348146 7.687473 33 H 9.095381 10.151503 10.316429 9.440597 8.298580 34 H 5.222338 6.105610 5.921185 4.764073 3.572307 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142795 1.084555 41 H 8.376251 9.187213 8.812776 7.516662 6.511048 42 H 11.975128 12.993440 12.840455 11.623784 10.480672 43 H 11.045304 12.216956 12.334993 11.284167 10.008606 44 H 6.800201 7.975525 8.298647 7.513066 6.253812 45 H 5.387976 6.442663 6.650923 5.853930 4.671864 46 H 6.405685 7.389108 7.279685 6.133611 4.911914 47 H 6.747354 7.898611 8.070646 7.123008 5.823590 48 H 7.807941 8.906281 8.912274 7.802879 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137271 5.033450 5.599908 6.218226 6.294827 33 H 3.331188 4.159324 4.558570 4.299042 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001686 4.064697 36 H 7.256384 8.307046 9.583872 9.977577 9.129076 37 H 8.385499 9.232230 10.594552 11.206643 10.528679 38 H 10.114413 10.744325 12.131002 12.924275 12.415009 39 H 8.172409 8.265989 9.571938 10.681427 10.616890 40 H 5.888071 6.165052 7.521652 8.513251 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367960 3.681516 4.792440 5.532290 5.331660 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133152 3.901839 4.280966 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317580 5.221536 0.000000 35 H 2.806973 7.024716 4.436371 3.509413 0.000000 36 H 7.768308 9.359236 8.087267 5.301961 5.188678 37 H 9.148132 9.514217 9.191474 5.773451 6.829423 38 H 11.056752 10.465509 10.980445 7.143300 8.951946 39 H 9.446262 8.324580 9.793610 5.017469 8.071791 40 H 7.105984 7.098513 7.729706 2.723038 5.608295 41 H 3.368773 4.893386 4.849414 3.167185 4.476708 42 H 3.388084 6.892949 5.063734 6.928185 6.006460 43 H 2.136554 7.015328 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338789 7.413632 6.377344 2.599427 3.061066 47 H 4.487574 8.574617 6.704550 3.878336 2.513375 48 H 3.170201 7.589855 5.745140 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933409 10.244649 7.448322 5.499927 42 H 11.038926 12.289241 14.000288 11.671775 9.542825 43 H 9.615555 11.148970 13.137813 11.564775 9.231447 44 H 5.563126 6.821614 8.796151 8.043350 5.808979 45 H 4.830383 5.587910 7.306129 6.369216 4.284226 46 H 5.851982 6.835932 8.407982 6.369378 4.053434 47 H 5.453083 6.920830 8.816593 7.552853 5.192764 48 H 6.739348 8.086655 9.892514 8.071555 5.697262 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469728 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493978 6.183937 4.677959 4.361586 47 H 4.837102 6.901371 6.074939 4.793385 4.918254 48 H 3.442178 5.181587 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850440017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3034. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2556 2505. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3034. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2074 345. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000697 -0.000000377 0.000001481 2 9 -0.000001422 0.000000138 0.000001335 3 9 -0.000002742 0.000000774 -0.000000900 4 8 -0.000000465 0.000000183 -0.000000435 5 7 -0.000000493 0.000000124 -0.000000063 6 7 -0.000000286 0.000000152 -0.000000686 7 7 -0.000000984 0.000000299 -0.000000415 8 7 0.000000668 -0.000000244 0.000000367 9 7 0.000003581 -0.000000492 -0.000002030 10 6 -0.000000615 0.000000328 -0.000000941 11 6 -0.000000853 0.000000140 0.000000147 12 6 -0.000000244 0.000000003 0.000000286 13 6 -0.000000600 0.000000129 0.000000160 14 6 -0.000000513 -0.000000023 0.000000739 15 6 -0.000000830 0.000000097 0.000000625 16 6 0.000000055 -0.000000092 0.000000698 17 6 0.000001362 -0.000000484 0.000001025 18 6 0.000001355 -0.000000411 0.000000527 19 6 0.000003362 -0.000000586 -0.000001454 20 6 0.000001812 -0.000000400 -0.000000113 21 6 0.000002423 -0.000000516 -0.000000141 22 6 0.000002690 -0.000000497 -0.000000402 23 6 0.000002644 -0.000000379 -0.000001220 24 6 0.000002018 -0.000000196 -0.000001512 25 6 0.000001453 -0.000000205 -0.000000693 26 6 -0.000001355 0.000000249 0.000000177 27 6 -0.000001744 0.000000460 -0.000000365 28 6 -0.000002426 0.000000587 -0.000000319 29 6 -0.000002719 0.000000580 0.000000187 30 6 -0.000002371 0.000000419 0.000000732 31 6 -0.000001657 0.000000237 0.000000735 32 1 -0.000000556 0.000000345 -0.000001411 33 1 -0.000001142 0.000000165 0.000000568 34 1 -0.000000028 0.000000063 -0.000000401 35 1 -0.000000668 -0.000000050 0.000001226 36 1 0.000001816 -0.000000627 0.000001347 37 1 0.000002593 -0.000000679 0.000000542 38 1 0.000003421 -0.000000735 -0.000000300 39 1 0.000001922 -0.000000167 -0.000001733 40 1 0.000001056 -0.000000111 -0.000000827 41 1 -0.000001505 0.000000482 -0.000000810 42 1 -0.000003255 0.000000709 0.000000182 43 1 -0.000002620 0.000000409 0.000001195 44 1 -0.000000319 -0.000000062 0.000000857 45 1 0.000000270 -0.000000095 0.000000267 46 1 -0.000000687 0.000000139 0.000000136 47 1 -0.000000728 0.000000003 0.000000999 48 1 -0.000001373 0.000000213 0.000000629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003581 RMS 0.000001156 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 0.000000033 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 Trust test= 0.00D+00 RLast= 5.32D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-7.30154599D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000253 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 -0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 -0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 -0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 0.00000 0.00000 -0.00000 -0.00000 1.92616 A23 1.86419 0.00000 0.00000 0.00000 0.00000 1.86419 A24 1.90246 -0.00000 0.00000 -0.00000 -0.00000 1.90246 A25 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A26 1.92639 -0.00000 0.00000 -0.00000 -0.00000 1.92639 A27 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A28 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A31 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A32 1.88849 -0.00000 0.00000 0.00000 0.00000 1.88849 A33 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A34 1.93315 -0.00000 0.00000 -0.00000 -0.00000 1.93315 A35 1.93114 -0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A37 1.89037 0.00000 0.00000 0.00000 0.00000 1.89037 A38 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 -0.00000 0.00000 -0.00000 -0.00000 1.98707 A40 2.13953 -0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 0.00000 0.00000 0.00000 0.00000 2.15658 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 -0.00000 0.00000 -0.00000 -0.00000 2.10245 A44 2.24841 -0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09698 -0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A51 2.11139 0.00000 0.00000 0.00000 0.00000 2.11139 A52 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A53 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A54 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A55 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A56 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A57 2.09630 0.00000 0.00000 -0.00000 -0.00000 2.09630 A58 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A59 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08829 A60 2.09317 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A61 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A62 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A63 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A64 2.08014 -0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A68 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A77 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A78 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A79 2.12053 0.00000 0.00000 0.00000 0.00000 2.12053 A80 2.08295 0.00000 0.00000 -0.00000 -0.00000 2.08295 A81 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A82 2.05418 -0.00000 0.00000 -0.00000 -0.00000 2.05418 A83 2.15122 0.00000 0.00000 0.00000 0.00000 2.15122 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12077 -0.00000 0.00000 -0.00000 -0.00000 -3.12078 D5 1.21597 -0.00000 0.00000 0.00000 0.00000 1.21597 D6 -0.88240 0.00000 0.00000 0.00000 0.00000 -0.88239 D7 -2.97685 0.00000 0.00000 0.00000 0.00000 -2.97685 D8 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D9 3.04117 -0.00000 0.00000 -0.00000 -0.00000 3.04117 D10 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D11 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-0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.585300D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119139 6.732516 2 9 0 -1.803773 10.940495 2.996055 3 9 0 2.389826 9.349993 -0.061228 4 8 0 1.184743 8.320881 4.460771 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051874 5.318091 7 7 0 2.220247 12.969416 4.100026 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539810 3.964052 12.103403 10 6 0 3.003849 12.093692 4.783390 11 6 0 1.024063 12.419381 4.223707 12 6 0 0.045831 10.324105 5.215891 13 6 0 0.056654 9.131726 4.223249 14 6 0 -1.257234 8.303653 4.407636 15 6 0 -1.270194 7.079250 3.493594 16 6 0 -1.411892 7.883537 5.839436 17 6 0 -2.157584 7.392681 8.099640 18 6 0 -0.862688 7.023907 7.818928 19 6 0 2.790179 4.486668 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219874 10.101287 22 6 0 0.645794 5.601360 10.966850 23 6 0 1.875801 5.122806 10.486942 24 6 0 2.198797 5.276643 9.130310 25 6 0 1.304630 5.896007 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251477 1.988596 28 6 0 1.342939 9.736415 0.693249 29 6 0 0.407535 10.602377 0.147272 30 6 0 -0.664470 10.996176 0.941097 31 6 0 -0.760945 10.509901 2.234352 32 1 0 4.070346 12.227337 4.902230 33 1 0 0.090702 12.798654 3.829359 34 1 0 1.032283 7.882794 5.316701 35 1 0 -2.099168 8.953713 4.149171 36 1 0 -2.714832 7.264420 9.016370 37 1 0 -1.179101 6.595646 10.492200 38 1 0 0.396906 5.487939 12.016531 39 1 0 3.148572 4.907456 8.758165 40 1 0 1.552448 6.009480 7.223282 41 1 0 1.997058 8.581104 2.381972 42 1 0 0.521068 10.960456 -0.869283 43 1 0 -1.421842 11.678355 0.572187 44 1 0 -0.907441 10.855143 5.170802 45 1 0 0.181783 9.945577 6.231837 46 1 0 -0.407541 6.442084 3.701686 47 1 0 -2.179266 6.492770 3.644794 48 1 0 -1.228693 7.381410 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806421 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390529 3.511871 5.527332 3.005356 0.000000 6 N 6.195252 4.786568 5.642124 3.102068 1.358620 7 N 7.521479 4.639829 5.517700 4.776116 2.198799 8 N 2.566949 5.242648 7.467061 2.832994 4.553548 9 N 9.351854 12.655767 13.353242 9.107037 10.522621 10 C 7.371355 5.257153 5.601359 4.200873 2.081944 11 C 6.333108 3.419195 5.444917 4.108494 1.349967 12 C 3.972751 2.954428 5.855868 2.424920 1.445254 13 C 4.000768 2.870338 4.883449 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442615 3.834663 15 C 3.767844 3.929563 5.584691 2.916126 5.039250 16 C 1.743192 4.193254 7.170871 2.972289 4.316164 17 C 1.712778 6.225652 9.545144 5.027332 5.968513 18 C 2.547732 6.283742 8.836650 4.141417 5.495394 19 C 8.185857 11.530425 12.433130 8.066909 9.504884 20 C 3.980545 7.573193 9.575707 4.831143 6.284405 21 C 4.689027 8.672843 10.953685 6.185118 7.344652 22 C 6.064040 9.901531 11.777622 7.072151 8.287486 23 C 6.766773 10.173404 11.375289 6.857111 8.319873 24 C 6.303004 9.258988 10.055498 5.665711 7.401318 25 C 4.991266 7.934450 9.086667 4.519701 6.333490 26 C 5.212536 2.375383 3.627741 2.352383 2.869705 27 C 6.393412 3.626858 2.350610 2.642181 3.596461 28 C 7.550393 4.080994 1.347045 4.027777 4.537798 29 C 7.772224 3.622122 2.354021 4.941210 4.900573 30 C 6.839012 2.350311 3.611551 4.792171 4.388053 31 C 5.521166 1.361283 4.067239 3.678920 3.379328 32 H 8.287189 6.308307 5.978225 4.876679 3.123476 33 H 6.261982 2.781400 5.684708 4.652533 2.134586 34 H 4.176944 4.772645 5.737396 0.973540 3.421776 35 H 2.827726 2.316082 6.167298 3.358816 4.033116 36 H 2.444855 7.112507 10.621202 6.089029 6.869032 37 H 4.402769 8.686779 11.475997 6.703904 7.605723 38 H 6.756448 10.767653 12.835866 8.107759 9.165111 39 H 7.133432 9.701814 9.904217 5.828867 7.706017 40 H 4.942602 7.310853 8.057563 3.620669 5.761754 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803278 4.510668 2.595920 5.984756 5.857771 43 H 7.264569 2.562312 4.511242 5.760903 5.065350 44 H 3.722406 2.353767 6.364871 3.362122 2.057698 45 H 3.608892 3.924612 6.695733 2.604273 2.064520 46 H 4.261738 4.762675 5.517311 2.577102 5.221341 47 H 3.561550 4.510445 6.540254 3.914634 5.947737 48 H 4.657980 3.647274 4.821305 3.282497 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856034 6.720894 0.000000 9 N 9.880385 12.119895 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952666 0.000000 11 C 2.215242 1.322381 5.802419 11.828406 2.082995 12 C 2.447473 3.601515 3.330016 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046594 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695356 6.873499 3.149658 10.342601 6.713840 16 C 4.969038 6.487229 1.306935 8.894887 6.191882 17 C 6.459075 8.140165 2.311142 7.761824 7.728998 18 C 5.744221 7.660535 1.378913 6.863048 7.061680 19 C 8.941316 11.189119 6.481600 1.169066 10.067379 20 C 6.237572 8.344116 2.458080 5.399326 7.546451 21 C 7.286041 9.360428 3.740119 4.834659 8.561282 22 C 8.038986 10.194136 4.881402 3.513952 9.270705 23 C 7.881969 10.123271 5.089519 2.593180 9.077238 24 C 6.922375 9.191461 4.239566 3.515750 8.125022 25 C 6.039191 8.263499 2.856004 4.837379 7.312745 26 C 3.643246 4.128040 4.446671 11.409490 4.248030 27 C 3.952119 4.385783 5.226630 11.642116 4.357478 28 C 4.918927 4.777876 6.574989 12.974514 5.004461 29 C 5.552609 4.951068 7.235638 14.029526 5.518918 30 C 5.332184 4.711062 6.699509 13.846437 5.424419 31 C 4.435198 4.291557 5.366327 12.599317 4.814526 32 H 2.100168 2.148738 6.885949 10.973616 1.081388 33 H 3.241929 2.153459 6.144768 12.585958 3.145405 34 H 3.443891 5.363327 2.010192 8.228217 4.680081 35 H 5.082798 5.897935 3.324712 10.952836 6.025155 36 H 7.347317 9.004022 3.354551 7.716395 8.599029 37 H 7.700593 9.645745 4.088898 5.638207 8.961925 38 H 8.930877 11.043918 5.844187 3.493941 10.136591 39 H 7.083653 9.357096 4.875632 3.497670 8.213512 40 H 5.453525 7.657767 2.495828 5.652341 6.713962 41 H 3.856478 4.717923 4.988229 10.872143 4.372495 42 H 6.461342 5.622915 8.310418 15.045035 6.277033 43 H 6.113333 5.232333 7.451140 14.734226 6.123192 44 H 3.296974 3.924174 3.825354 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029412 3.830986 46 H 5.624529 7.047695 2.957847 9.607865 6.689420 47 H 6.661498 7.842824 3.453825 10.519045 7.715660 48 H 5.895607 6.772262 4.157421 11.301403 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100243 4.665221 4.790984 3.907863 4.701208 18 C 6.752525 4.300293 4.268137 3.664742 4.344841 19 C 10.824860 8.918111 8.954650 8.915428 9.236509 20 C 7.604729 5.292655 5.291704 4.925257 5.461590 21 C 8.635640 6.386919 6.566385 6.147952 6.742716 22 C 9.596795 7.465775 7.634573 7.344875 7.855235 23 C 9.653682 7.627993 7.656015 7.542655 7.914030 24 C 8.744910 6.740535 6.597703 6.588671 6.859727 25 C 7.683108 5.526186 5.331795 5.225053 5.556329 26 C 3.246002 2.521869 1.519405 2.531644 3.014472 27 C 3.883237 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741535 3.805401 4.755036 4.661643 29 C 4.505434 5.089123 4.347359 5.119208 5.140532 30 C 3.956285 4.385211 3.843009 4.429214 4.714281 31 C 3.284798 3.094347 2.554124 3.136399 3.689769 32 H 3.126838 4.462892 5.114055 6.634986 7.550392 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970105 5.605941 5.843113 4.944191 5.711595 37 H 8.835374 6.575812 6.874484 6.320230 7.015886 38 H 10.448269 8.352273 8.609773 8.280079 8.829040 39 H 9.027949 7.177381 6.926029 7.062038 7.208182 40 H 7.096723 4.991544 4.581050 4.591884 4.798154 41 H 4.367045 3.856999 2.731054 3.843268 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107952 43 H 4.457036 5.054903 4.690578 5.111397 5.450631 44 H 2.659800 1.092136 2.190320 2.686053 4.147528 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168475 4.191474 2.778791 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170568 1.092352 48 H 5.798582 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735016 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450901 2.425881 23 C 6.326917 5.207661 4.269871 1.424115 2.806148 24 C 5.537402 4.951560 3.761029 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716283 1.403406 26 C 3.852336 6.212164 5.755862 10.343489 6.781645 27 C 4.873577 7.236566 6.587200 10.638899 7.431945 28 C 6.124172 8.520644 7.937115 11.989098 8.813138 29 C 6.565298 8.951097 8.559979 13.004780 9.582455 30 C 5.851571 8.152257 7.944984 12.773383 9.095205 31 C 4.507566 6.787434 6.584072 11.507730 7.753432 32 H 7.057046 8.507905 7.740649 10.170744 8.059787 33 H 5.518747 7.246698 7.083313 11.545645 8.085256 34 H 2.499448 4.261479 3.254188 7.163656 3.862319 35 H 2.115330 4.248110 4.326680 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601570 2.937630 37 H 4.833329 2.705002 2.725785 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672603 3.409497 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591471 2.151778 41 H 4.905263 7.166947 6.337469 9.912356 7.000304 42 H 7.629592 10.017274 9.638269 14.034361 10.657042 43 H 6.491891 8.693150 8.630863 13.643548 9.852466 44 H 3.087391 4.704211 4.657569 9.628751 5.810780 45 H 2.635486 3.934285 3.485102 7.940276 4.364389 46 H 2.767035 4.827865 4.182985 8.539177 5.062356 47 H 2.709160 4.544883 4.408954 9.405560 5.572301 48 H 3.437284 5.731460 5.399260 10.211814 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426961 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126252 9.080036 7.953351 6.729251 27 C 8.786544 9.710290 9.469293 8.228962 7.124396 28 C 10.167529 11.096466 10.839084 9.581547 8.497251 29 C 10.895243 11.921837 11.793654 10.595614 9.433061 30 C 10.339413 11.460216 11.492284 10.391081 9.145836 31 C 8.975845 10.115790 10.201885 9.148841 7.875294 32 H 9.038099 9.613051 9.299430 8.348144 7.687472 33 H 9.095378 10.151499 10.316425 9.440593 8.298576 34 H 5.222339 6.105611 5.921186 4.764073 3.572307 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873355 3.397384 2.142795 1.084555 41 H 8.376253 9.187215 8.812779 7.516664 6.511050 42 H 11.975129 12.993441 12.840456 11.623785 10.480673 43 H 11.045303 12.216955 12.334992 11.284166 10.008605 44 H 6.800198 7.975522 8.298642 7.513061 6.253808 45 H 5.387974 6.442660 6.650919 5.853924 4.671859 46 H 6.405685 7.389109 7.279687 6.133613 4.911916 47 H 6.747353 7.898612 8.070647 7.123010 5.823592 48 H 7.807941 8.906281 8.912275 7.802880 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386708 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137270 5.033451 5.599908 6.218224 6.294825 33 H 3.331190 4.159327 4.558574 4.299045 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940052 5.001685 4.064696 36 H 7.256383 8.307046 9.583872 9.977577 9.129075 37 H 8.385500 9.232231 10.594553 11.206643 10.528679 38 H 10.114414 10.744327 12.131003 12.924276 12.415008 39 H 8.172409 8.265990 9.571939 10.681428 10.616890 40 H 5.888071 6.165053 7.521653 8.513252 8.321521 41 H 2.148822 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367961 3.681516 4.792441 5.532291 5.331662 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901838 4.280966 3.955185 31 32 33 34 35 31 C 0.000000 32 H 5.780011 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429247 5.317582 5.221537 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768307 9.359238 8.087264 5.301962 5.188678 37 H 9.148131 9.514221 9.191472 5.773453 6.829423 38 H 11.056751 10.465512 10.980442 7.143302 8.951946 39 H 9.446261 8.324576 9.793606 5.017469 8.071791 40 H 7.105983 7.098510 7.729703 2.723037 5.608295 41 H 3.368772 4.893388 4.849418 3.167186 4.476707 42 H 3.388084 6.892948 5.063737 6.928185 6.006458 43 H 2.136554 7.015325 3.761918 6.552818 4.547225 44 H 2.960302 5.170436 2.563784 3.552277 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244076 46 H 4.338790 7.413632 6.377345 2.599425 3.061066 47 H 4.487575 8.574617 6.704550 3.878335 2.513375 48 H 3.170202 7.589855 5.745142 3.689988 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958389 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244652 7.448323 5.499929 42 H 11.038925 12.289241 14.000289 11.671776 9.542826 43 H 9.615553 11.148969 13.137812 11.564774 9.231447 44 H 5.563124 6.821613 8.796148 8.043345 5.808974 45 H 4.830383 5.587910 7.306128 6.369210 4.284221 46 H 5.851982 6.835932 8.407983 6.369380 4.053436 47 H 5.453082 6.920829 8.816594 7.552856 5.192767 48 H 6.739348 8.086654 9.892514 8.071556 5.697263 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469728 7.181296 6.132354 1.771868 0.000000 46 H 3.478384 6.493979 6.183939 4.677958 4.361585 47 H 4.837101 6.901371 6.074940 4.793385 4.918254 48 H 3.442176 5.181587 4.690905 4.427829 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850299357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2771 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2021 90. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000650 -0.000000417 0.000001534 2 9 -0.000001349 0.000000072 0.000001266 3 9 -0.000002731 0.000000751 -0.000000910 4 8 -0.000000475 0.000000161 -0.000000427 5 7 -0.000000444 0.000000111 -0.000000077 6 7 -0.000000274 0.000000194 -0.000000746 7 7 -0.000001035 0.000000276 -0.000000428 8 7 0.000000641 -0.000000149 0.000000171 9 7 0.000003612 -0.000000508 -0.000002018 10 6 -0.000000553 0.000000257 -0.000000871 11 6 -0.000000941 0.000000216 0.000000046 12 6 -0.000000262 0.000000028 0.000000386 13 6 -0.000000682 0.000000095 0.000000242 14 6 -0.000000463 0.000000008 0.000000746 15 6 -0.000000855 0.000000077 0.000000608 16 6 0.000000260 -0.000000191 0.000000800 17 6 0.000001336 -0.000000448 0.000001103 18 6 0.000001200 -0.000000345 0.000000402 19 6 0.000002839 -0.000000226 -0.000001944 20 6 0.000001753 -0.000000379 -0.000000132 21 6 0.000002443 -0.000000583 0.000000131 22 6 0.000003088 -0.000000664 -0.000000521 23 6 0.000002811 -0.000000520 -0.000000994 24 6 0.000002008 -0.000000301 -0.000001029 25 6 0.000001638 -0.000000259 -0.000000745 26 6 -0.000001378 0.000000317 0.000000210 27 6 -0.000001739 0.000000450 -0.000000365 28 6 -0.000002386 0.000000616 -0.000000373 29 6 -0.000002732 0.000000582 0.000000203 30 6 -0.000002391 0.000000426 0.000000760 31 6 -0.000001754 0.000000284 0.000000770 32 1 -0.000000560 0.000000352 -0.000001392 33 1 -0.000001087 0.000000153 0.000000611 34 1 -0.000000011 0.000000084 -0.000000418 35 1 -0.000000662 -0.000000044 0.000001231 36 1 0.000001816 -0.000000627 0.000001344 37 1 0.000002580 -0.000000662 0.000000515 38 1 0.000003405 -0.000000696 -0.000000429 39 1 0.000001816 -0.000000120 -0.000001760 40 1 0.000001046 -0.000000094 -0.000000889 41 1 -0.000001488 0.000000452 -0.000000787 42 1 -0.000003251 0.000000710 0.000000171 43 1 -0.000002601 0.000000392 0.000001197 44 1 -0.000000317 -0.000000076 0.000000858 45 1 0.000000254 -0.000000101 0.000000198 46 1 -0.000000693 0.000000135 0.000000128 47 1 -0.000000710 0.000000008 0.000000989 48 1 -0.000001371 0.000000205 0.000000637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003612 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000452 RMS 0.000000038 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 Trust test= 0.00D+00 RLast= 6.77D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-9.26932056D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000354 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.261743D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890275 8.119141 6.732518 2 9 0 -1.803775 10.940491 2.996051 3 9 0 2.389830 9.349994 -0.061225 4 8 0 1.184743 8.320884 4.460774 5 7 0 1.092979 11.284485 4.951489 6 7 0 2.380358 11.051878 5.318093 7 7 0 2.220246 12.969417 4.100024 8 7 0 -0.463666 7.306940 6.529714 9 7 0 3.539808 3.964044 12.103398 10 6 0 3.003847 12.093695 4.783391 11 6 0 1.024062 12.419382 4.223704 12 6 0 0.045828 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223250 14 6 0 -1.257233 8.303653 4.407637 15 6 0 -1.270192 7.079250 3.493596 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157582 7.392684 8.099642 18 6 0 -0.862687 7.023909 7.818930 19 6 0 2.790177 4.486662 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238643 6.219876 10.101288 22 6 0 0.645796 5.601360 10.966850 23 6 0 1.875801 5.122802 10.486940 24 6 0 2.198795 5.276637 9.130308 25 6 0 1.304629 5.896003 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988598 28 6 0 1.342941 9.736415 0.693251 29 6 0 0.407537 10.602375 0.147271 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509899 2.234350 32 1 0 4.070344 12.227341 4.902233 33 1 0 0.090701 12.798655 3.829354 34 1 0 1.032283 7.882798 5.316704 35 1 0 -2.099169 8.953712 4.149171 36 1 0 -2.714830 7.264424 9.016373 37 1 0 -1.179097 6.595652 10.492203 38 1 0 0.396909 5.487941 12.016532 39 1 0 3.148568 4.907447 8.758162 40 1 0 1.552445 6.009475 7.223281 41 1 0 1.997060 8.581107 2.381975 42 1 0 0.521071 10.960453 -0.869284 43 1 0 -1.421843 11.678350 0.572184 44 1 0 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6.225653 9.545143 5.027331 5.968512 18 C 2.547732 6.283743 8.836649 4.141416 5.495395 19 C 8.185856 11.530427 12.433127 8.066908 9.504889 20 C 3.980545 7.573195 9.575705 4.831142 6.284407 21 C 4.689027 8.672845 10.953683 6.185117 7.344653 22 C 6.064040 9.901533 11.777620 7.072149 8.287488 23 C 6.766772 10.173407 11.375287 6.857111 8.319878 24 C 6.303004 9.258991 10.055496 5.665712 7.401324 25 C 4.991266 7.934452 9.086665 4.519702 6.333495 26 C 5.212536 2.375383 3.627741 2.352383 2.869704 27 C 6.393412 3.626858 2.350610 2.642181 3.596460 28 C 7.550393 4.080994 1.347045 4.027776 4.537796 29 C 7.772225 3.622122 2.354021 4.941210 4.900572 30 C 6.839013 2.350311 3.611551 4.792171 4.388053 31 C 5.521166 1.361283 4.067239 3.678920 3.379329 32 H 8.287187 6.308311 5.978224 4.876678 3.123476 33 H 6.261982 2.781404 5.684704 4.652532 2.134586 34 H 4.176942 4.772646 5.737396 0.973540 3.421775 35 H 2.827726 2.316081 6.167300 3.358816 4.033116 36 H 2.444855 7.112507 10.621201 6.089027 6.869031 37 H 4.402770 8.686780 11.475995 6.703902 7.605722 38 H 6.756449 10.767655 12.835863 8.107757 9.165112 39 H 7.133431 9.701817 9.904216 5.828868 7.706025 40 H 4.942601 7.310856 8.057561 3.620671 5.761761 41 H 6.559472 4.515543 2.591270 2.246993 3.837710 42 H 8.803279 4.510668 2.595920 5.984756 5.857770 43 H 7.264570 2.562312 4.511242 5.760903 5.065350 44 H 3.722406 2.353768 6.364870 3.362122 2.057698 45 H 3.608889 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762673 5.517311 2.577103 5.221341 47 H 3.561552 4.510443 6.540255 3.914635 5.947736 48 H 4.657981 3.647271 4.821307 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856034 6.720895 0.000000 9 N 9.880389 12.119901 7.633395 0.000000 10 C 1.326660 1.359378 6.163304 10.952671 0.000000 11 C 2.215242 1.322381 5.802421 11.828412 2.082996 12 C 2.447473 3.601515 3.330018 10.004803 3.473956 13 C 3.207065 4.407287 2.986697 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053286 5.715104 15 C 5.695356 6.873498 3.149657 10.342597 6.713839 16 C 4.969037 6.487229 1.306935 8.894885 6.191882 17 C 6.459072 8.140164 2.311142 7.761823 7.728995 18 C 5.744220 7.660535 1.378913 6.863047 7.061679 19 C 8.941320 11.189124 6.481599 1.169066 10.067383 20 C 6.237573 8.344117 2.458080 5.399325 7.546451 21 C 7.286039 9.360428 3.740119 4.834659 8.561281 22 C 8.038986 10.194138 4.881402 3.513952 9.270706 23 C 7.881973 10.123275 5.089519 2.593180 9.077241 24 C 6.922381 9.191467 4.239566 3.515748 8.125028 25 C 6.039195 8.263504 2.856004 4.837378 7.312749 26 C 3.643246 4.128039 4.446671 11.409490 4.248030 27 C 3.952119 4.385780 5.226629 11.642114 4.357477 28 C 4.918927 4.777873 6.574989 12.974512 5.004460 29 C 5.552610 4.951066 7.235638 14.029524 5.518919 30 C 5.332185 4.711063 6.699509 13.846437 5.424421 31 C 4.435200 4.291558 5.366328 12.599318 4.814528 32 H 2.100168 2.148739 6.885949 10.973620 1.081388 33 H 3.241929 2.153459 6.144770 12.585965 3.145405 34 H 3.443890 5.363325 2.010192 8.228216 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347313 9.004021 3.354551 7.716394 8.599026 37 H 7.700589 9.645743 4.088898 5.638207 8.961921 38 H 8.930876 11.043918 5.844187 3.493941 10.136589 39 H 7.083661 9.357104 4.875632 3.497668 8.213520 40 H 5.453532 7.657773 2.495828 5.652340 6.713968 41 H 3.856477 4.717920 4.988228 10.872139 4.372492 42 H 6.461342 5.622913 8.310418 15.045033 6.277033 43 H 6.113334 5.232335 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825356 10.739007 4.120956 45 H 2.625370 4.224163 2.732720 9.029417 3.830986 46 H 5.624529 7.047694 2.957846 9.607860 6.689420 47 H 6.661498 7.842824 3.453824 10.519040 7.715660 48 H 5.895607 6.772262 4.157421 11.301399 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910350 2.515285 1.500156 2.483934 17 C 7.100243 4.665221 4.790983 3.907863 4.701209 18 C 6.752526 4.300294 4.268137 3.664742 4.344840 19 C 10.824865 8.918115 8.954651 8.915427 9.236505 20 C 7.604732 5.292657 5.291704 4.925257 5.461588 21 C 8.635641 6.386921 6.566385 6.147953 6.742716 22 C 9.596798 7.465778 7.634574 7.344874 7.855234 23 C 9.653687 7.627997 7.656016 7.542655 7.914027 24 C 8.744917 6.740541 6.597704 6.588670 6.859724 25 C 7.683113 5.526191 5.331797 5.225052 5.556326 26 C 3.246000 2.521869 1.519405 2.531644 3.014472 27 C 3.883234 3.605629 2.533142 3.606132 3.647279 28 C 4.445683 4.741535 3.805401 4.755037 4.661644 29 C 4.505432 5.089122 4.347359 5.119209 5.140532 30 C 3.956285 4.385211 3.843009 4.429215 4.714281 31 C 3.284799 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666403 2.635005 1.925440 2.499081 3.044800 35 H 4.665940 2.759871 2.164427 1.094640 2.151881 36 H 7.970105 5.605940 5.843112 4.944191 5.711596 37 H 8.835373 6.575811 6.874483 6.320231 7.015887 38 H 10.448271 8.352275 8.609773 8.280079 8.829039 39 H 9.027957 7.177388 6.926031 7.062038 7.208178 40 H 7.096729 4.991550 4.581052 4.591884 4.798151 41 H 4.367041 3.856998 2.731054 3.843269 3.763803 42 H 5.321654 6.136786 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450630 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168474 4.191474 2.778791 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693982 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806147 24 C 5.537402 4.951560 3.761029 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212164 5.755862 10.343489 6.781645 27 C 4.873577 7.236565 6.587199 10.638898 7.431944 28 C 6.124172 8.520643 7.937114 11.989096 8.813137 29 C 6.565298 8.951098 8.559978 13.004779 9.582454 30 C 5.851571 8.152258 7.944985 12.773383 9.095205 31 C 4.507566 6.787434 6.584072 11.507730 7.753433 32 H 7.057045 8.507902 7.740647 10.170748 8.059786 33 H 5.518748 7.246699 7.083315 11.545650 8.085259 34 H 2.499448 4.261478 3.254187 7.163655 3.862319 35 H 2.115330 4.248110 4.326680 9.801132 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705003 2.725785 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672602 3.409496 39 H 6.178501 5.896209 4.631602 2.673853 3.409480 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337468 9.912354 7.000302 42 H 7.629593 10.017275 9.638269 14.034360 10.657042 43 H 6.491891 8.693151 8.630864 13.643548 9.852467 44 H 3.087393 4.704211 4.657571 9.628756 5.810783 45 H 2.635486 3.934284 3.485103 7.940282 4.364392 46 H 2.767035 4.827866 4.182984 8.539173 5.062355 47 H 2.709160 4.544884 4.408954 9.405556 5.572299 48 H 3.437284 5.731461 5.399259 10.211810 6.507886 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080037 7.953352 6.729252 27 C 8.786543 9.710289 9.469292 8.228962 7.124395 28 C 10.167528 11.096464 10.839082 9.581546 8.497250 29 C 10.895242 11.921837 11.793654 10.595614 9.433061 30 C 10.339414 11.460216 11.492285 10.391082 9.145837 31 C 8.975846 10.115791 10.201886 9.148843 7.875295 32 H 9.038096 9.613050 9.299432 8.348149 7.687475 33 H 9.095381 10.151503 10.316430 9.440599 8.298582 34 H 5.222338 6.105610 5.921186 4.764074 3.572307 35 H 6.809046 8.077985 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142795 1.084555 41 H 8.376251 9.187213 8.812777 7.516662 6.511049 42 H 11.975128 12.993441 12.840455 11.623784 10.480673 43 H 11.045304 12.216956 12.334993 11.284168 10.008606 44 H 6.800201 7.975526 8.298648 7.513067 6.253813 45 H 5.387976 6.442663 6.650925 5.853932 4.671866 46 H 6.405684 7.389107 7.279684 6.133609 4.911912 47 H 6.747353 7.898610 8.070644 7.123006 5.823588 48 H 7.807941 8.906280 8.912273 7.802877 6.527030 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386708 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137271 5.033450 5.599908 6.218226 6.294828 33 H 3.331189 4.159324 4.558570 4.299042 3.487301 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001686 4.064696 36 H 7.256383 8.307045 9.583872 9.977577 9.129076 37 H 8.385499 9.232230 10.594551 11.206643 10.528679 38 H 10.114413 10.744325 12.131002 12.924275 12.415009 39 H 8.172410 8.265990 9.571939 10.681428 10.616891 40 H 5.888072 6.165053 7.521653 8.513252 8.321522 41 H 2.148822 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367961 3.681516 4.792441 5.532291 5.331661 47 H 4.013162 4.697800 5.624836 5.984403 5.466740 48 H 2.673780 3.133152 3.901839 4.280966 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317580 5.221536 0.000000 35 H 2.806973 7.024716 4.436371 3.509413 0.000000 36 H 7.768307 9.359234 8.087266 5.301961 5.188678 37 H 9.148131 9.514216 9.191473 5.773450 6.829424 38 H 11.056752 10.465509 10.980445 7.143300 8.951946 39 H 9.446263 8.324584 9.793613 5.017470 8.071791 40 H 7.105985 7.098516 7.729709 2.723039 5.608295 41 H 3.368772 4.893386 4.849414 3.167186 4.476707 42 H 3.388084 6.892949 5.063734 6.928185 6.006460 43 H 2.136554 7.015329 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338789 7.413632 6.377344 2.599427 3.061066 47 H 4.487574 8.574617 6.704550 3.878336 2.513375 48 H 3.170201 7.589855 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933409 10.244649 7.448322 5.499928 42 H 11.038926 12.289241 14.000288 11.671776 9.542826 43 H 9.615554 11.148970 13.137813 11.564776 9.231448 44 H 5.563125 6.821614 8.796151 8.043352 5.808981 45 H 4.830381 5.587909 7.306129 6.369218 4.284229 46 H 5.851983 6.835932 8.407982 6.369376 4.053431 47 H 5.453084 6.920831 8.816593 7.552851 5.192762 48 H 6.739349 8.086655 9.892513 8.071553 5.697260 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469728 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493979 6.183938 4.677959 4.361586 47 H 4.837102 6.901371 6.074939 4.793385 4.918253 48 H 3.442178 5.181588 4.690904 4.427829 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420622 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850562849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 0.000001 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2648 143. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000641 -0.000000363 0.000001516 2 9 -0.000001393 0.000000134 0.000001328 3 9 -0.000002732 0.000000775 -0.000000903 4 8 -0.000000462 0.000000194 -0.000000444 5 7 -0.000000439 0.000000110 -0.000000036 6 7 -0.000000233 0.000000150 -0.000000670 7 7 -0.000000954 0.000000335 -0.000000435 8 7 0.000000516 -0.000000161 0.000000257 9 7 0.000003505 -0.000000441 -0.000002098 10 6 -0.000000692 0.000000276 -0.000000921 11 6 -0.000000871 0.000000179 0.000000132 12 6 -0.000000262 -0.000000044 0.000000287 13 6 -0.000000613 0.000000138 0.000000168 14 6 -0.000000537 -0.000000038 0.000000770 15 6 -0.000000813 0.000000111 0.000000637 16 6 0.000000321 -0.000000218 0.000000808 17 6 0.000001385 -0.000000530 0.000001099 18 6 0.000001244 -0.000000296 0.000000337 19 6 0.000003404 -0.000000614 -0.000001425 20 6 0.000001709 -0.000000362 -0.000000065 21 6 0.000002422 -0.000000557 0.000000042 22 6 0.000002834 -0.000000547 -0.000000481 23 6 0.000002593 -0.000000360 -0.000001184 24 6 0.000002048 -0.000000257 -0.000001309 25 6 0.000001586 -0.000000243 -0.000000814 26 6 -0.000001381 0.000000236 0.000000208 27 6 -0.000001719 0.000000437 -0.000000345 28 6 -0.000002409 0.000000585 -0.000000357 29 6 -0.000002744 0.000000604 0.000000176 30 6 -0.000002364 0.000000401 0.000000759 31 6 -0.000001710 0.000000281 0.000000718 32 1 -0.000000547 0.000000349 -0.000001416 33 1 -0.000001166 0.000000171 0.000000553 34 1 -0.000000028 0.000000051 -0.000000398 35 1 -0.000000679 -0.000000038 0.000001214 36 1 0.000001823 -0.000000623 0.000001325 37 1 0.000002573 -0.000000664 0.000000515 38 1 0.000003404 -0.000000718 -0.000000338 39 1 0.000001909 -0.000000152 -0.000001766 40 1 0.000001041 -0.000000094 -0.000000870 41 1 -0.000001493 0.000000475 -0.000000806 42 1 -0.000003250 0.000000703 0.000000183 43 1 -0.000002615 0.000000404 0.000001196 44 1 -0.000000329 -0.000000046 0.000000852 45 1 0.000000275 -0.000000085 0.000000254 46 1 -0.000000693 0.000000139 0.000000132 47 1 -0.000000736 -0.000000002 0.000000999 48 1 -0.000001372 0.000000216 0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003505 RMS 0.000001155 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 0.000000024 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 Trust test= 0.00D+00 RLast= 8.28D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-4.61603997D-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= 1.66728369D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000346 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 3.29416 0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 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-0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.614796D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119138 6.732516 2 9 0 -1.803773 10.940495 2.996054 3 9 0 2.389827 9.349993 -0.061227 4 8 0 1.184743 8.320881 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051874 5.318092 7 7 0 2.220248 12.969415 4.100026 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539810 3.964052 12.103403 10 6 0 3.003849 12.093692 4.783390 11 6 0 1.024064 12.419381 4.223707 12 6 0 0.045831 10.324106 5.215891 13 6 0 0.056654 9.131726 4.223250 14 6 0 -1.257234 8.303653 4.407636 15 6 0 -1.270194 7.079251 3.493594 16 6 0 -1.411892 7.883538 5.839436 17 6 0 -2.157584 7.392681 8.099640 18 6 0 -0.862688 7.023907 7.818928 19 6 0 2.790179 4.486668 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219873 10.101287 22 6 0 0.645794 5.601360 10.966849 23 6 0 1.875801 5.122806 10.486941 24 6 0 2.198797 5.276643 9.130310 25 6 0 1.304631 5.896007 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243579 9.251477 1.988596 28 6 0 1.342939 9.736414 0.693249 29 6 0 0.407535 10.602376 0.147272 30 6 0 -0.664470 10.996175 0.941097 31 6 0 -0.760945 10.509901 2.234352 32 1 0 4.070346 12.227337 4.902231 33 1 0 0.090702 12.798654 3.829359 34 1 0 1.032282 7.882794 5.316702 35 1 0 -2.099169 8.953714 4.149171 36 1 0 -2.714832 7.264419 9.016370 37 1 0 -1.179101 6.595645 10.492200 38 1 0 0.396906 5.487938 12.016531 39 1 0 3.148572 4.907456 8.758165 40 1 0 1.552448 6.009480 7.223282 41 1 0 1.997058 8.581104 2.381972 42 1 0 0.521069 10.960455 -0.869284 43 1 0 -1.421842 11.678354 0.572187 44 1 0 -0.907441 10.855144 5.170801 45 1 0 0.181782 9.945577 6.231837 46 1 0 -0.407542 6.442085 3.701686 47 1 0 -2.179266 6.492770 3.644794 48 1 0 -1.228693 7.381411 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806422 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390529 3.511872 5.527332 3.005356 0.000000 6 N 6.195252 4.786568 5.642125 3.102068 1.358620 7 N 7.521479 4.639829 5.517700 4.776116 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655767 13.353241 9.107036 10.522620 10 C 7.371356 5.257153 5.601360 4.200873 2.081944 11 C 6.333109 3.419195 5.444917 4.108494 1.349967 12 C 3.972752 2.954428 5.855868 2.424920 1.445254 13 C 4.000769 2.870338 4.883449 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767844 3.929562 5.584691 2.916126 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316164 17 C 1.712778 6.225653 9.545144 5.027332 5.968513 18 C 2.547732 6.283742 8.836650 4.141417 5.495394 19 C 8.185857 11.530425 12.433129 8.066909 9.504884 20 C 3.980545 7.573194 9.575706 4.831142 6.284405 21 C 4.689027 8.672844 10.953685 6.185118 7.344652 22 C 6.064040 9.901531 11.777622 7.072150 8.287486 23 C 6.766773 10.173404 11.375289 6.857111 8.319873 24 C 6.303004 9.258989 10.055497 5.665711 7.401318 25 C 4.991267 7.934450 9.086666 4.519701 6.333490 26 C 5.212536 2.375383 3.627741 2.352383 2.869705 27 C 6.393412 3.626858 2.350610 2.642181 3.596461 28 C 7.550393 4.080994 1.347045 4.027777 4.537798 29 C 7.772225 3.622122 2.354021 4.941210 4.900574 30 C 6.839013 2.350311 3.611551 4.792171 4.388053 31 C 5.521167 1.361283 4.067239 3.678920 3.379328 32 H 8.287190 6.308308 5.978225 4.876679 3.123476 33 H 6.261983 2.781400 5.684707 4.652533 2.134586 34 H 4.176943 4.772645 5.737396 0.973540 3.421776 35 H 2.827727 2.316082 6.167299 3.358816 4.033116 36 H 2.444855 7.112508 10.621202 6.089029 6.869032 37 H 4.402769 8.686779 11.475997 6.703903 7.605723 38 H 6.756448 10.767653 12.835865 8.107759 9.165111 39 H 7.133432 9.701814 9.904217 5.828867 7.706017 40 H 4.942602 7.310854 8.057562 3.620669 5.761754 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803279 4.510668 2.595920 5.984756 5.857771 43 H 7.264570 2.562312 4.511242 5.760903 5.065350 44 H 3.722407 2.353767 6.364871 3.362122 2.057698 45 H 3.608892 3.924612 6.695733 2.604274 2.064520 46 H 4.261738 4.762675 5.517310 2.577102 5.221341 47 H 3.561549 4.510445 6.540254 3.914635 5.947737 48 H 4.657980 3.647273 4.821306 3.282497 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880384 12.119895 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952666 0.000000 11 C 2.215242 1.322381 5.802419 11.828406 2.082995 12 C 2.447473 3.601515 3.330016 10.004799 3.473956 13 C 3.207065 4.407288 2.986696 10.046594 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695356 6.873499 3.149658 10.342602 6.713840 16 C 4.969038 6.487229 1.306935 8.894886 6.191882 17 C 6.459075 8.140165 2.311142 7.761824 7.728998 18 C 5.744221 7.660535 1.378913 6.863048 7.061680 19 C 8.941316 11.189119 6.481600 1.169066 10.067378 20 C 6.237572 8.344116 2.458080 5.399326 7.546450 21 C 7.286040 9.360428 3.740119 4.834659 8.561282 22 C 8.038986 10.194136 4.881402 3.513952 9.270705 23 C 7.881969 10.123270 5.089519 2.593180 9.077237 24 C 6.922374 9.191461 4.239566 3.515749 8.125022 25 C 6.039190 8.263499 2.856004 4.837379 7.312744 26 C 3.643246 4.128040 4.446671 11.409490 4.248031 27 C 3.952120 4.385783 5.226629 11.642115 4.357478 28 C 4.918928 4.777876 6.574989 12.974514 5.004461 29 C 5.552610 4.951068 7.235638 14.029525 5.518919 30 C 5.332184 4.711063 6.699509 13.846437 5.424420 31 C 4.435199 4.291557 5.366327 12.599317 4.814526 32 H 2.100168 2.148738 6.885949 10.973615 1.081388 33 H 3.241929 2.153459 6.144768 12.585959 3.145405 34 H 3.443891 5.363327 2.010192 8.228217 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347317 9.004023 3.354551 7.716394 8.599029 37 H 7.700593 9.645745 4.088898 5.638207 8.961925 38 H 8.930877 11.043918 5.844187 3.493941 10.136590 39 H 7.083652 9.357095 4.875632 3.497670 8.213511 40 H 5.453525 7.657766 2.495828 5.652341 6.713961 41 H 3.856478 4.717923 4.988228 10.872142 4.372494 42 H 6.461342 5.622915 8.310417 15.045034 6.277033 43 H 6.113333 5.232333 7.451140 14.734225 6.123192 44 H 3.296974 3.924174 3.825354 10.739002 4.120956 45 H 2.625370 4.224163 2.732718 9.029412 3.830986 46 H 5.624529 7.047695 2.957847 9.607866 6.689420 47 H 6.661498 7.842824 3.453825 10.519045 7.715660 48 H 5.895607 6.772262 4.157421 11.301403 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100243 4.665222 4.790984 3.907863 4.701208 18 C 6.752525 4.300293 4.268137 3.664742 4.344841 19 C 10.824860 8.918111 8.954650 8.915428 9.236509 20 C 7.604729 5.292655 5.291704 4.925257 5.461590 21 C 8.635640 6.386920 6.566385 6.147953 6.742717 22 C 9.596795 7.465776 7.634573 7.344875 7.855235 23 C 9.653682 7.627993 7.656015 7.542655 7.914030 24 C 8.744911 6.740535 6.597703 6.588671 6.859727 25 C 7.683108 5.526186 5.331795 5.225053 5.556329 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883237 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741536 3.805401 4.755037 4.661643 29 C 4.505435 5.089123 4.347359 5.119208 5.140532 30 C 3.956285 4.385211 3.843009 4.429214 4.714281 31 C 3.284799 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550393 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970106 5.605941 5.843113 4.944191 5.711595 37 H 8.835374 6.575812 6.874484 6.320230 7.015886 38 H 10.448269 8.352273 8.609773 8.280079 8.829040 39 H 9.027949 7.177381 6.926029 7.062038 7.208183 40 H 7.096723 4.991544 4.581050 4.591885 4.798155 41 H 4.367044 3.856999 2.731054 3.843268 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107952 43 H 4.457037 5.054903 4.690578 5.111397 5.450631 44 H 2.659800 1.092136 2.190320 2.686053 4.147528 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735016 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391884 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269871 1.424115 2.806148 24 C 5.537403 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343489 6.781645 27 C 4.873577 7.236566 6.587200 10.638899 7.431945 28 C 6.124172 8.520644 7.937115 11.989097 8.813137 29 C 6.565298 8.951098 8.559978 13.004779 9.582454 30 C 5.851571 8.152258 7.944984 12.773383 9.095205 31 C 4.507566 6.787435 6.584072 11.507730 7.753432 32 H 7.057046 8.507905 7.740649 10.170743 8.059787 33 H 5.518747 7.246699 7.083313 11.545645 8.085256 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326680 9.801133 5.695620 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705002 2.725785 4.580503 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409497 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337468 9.912356 7.000303 42 H 7.629592 10.017275 9.638269 14.034361 10.657042 43 H 6.491891 8.693151 8.630863 13.643547 9.852466 44 H 3.087392 4.704212 4.657570 9.628751 5.810781 45 H 2.635486 3.934286 3.485102 7.940277 4.364389 46 H 2.767035 4.827865 4.182985 8.539178 5.062357 47 H 2.709160 4.544883 4.408954 9.405560 5.572301 48 H 3.437284 5.731460 5.399260 10.211814 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786544 9.710290 9.469292 8.228962 7.124395 28 C 10.167529 11.096465 10.839083 9.581547 8.497250 29 C 10.895243 11.921837 11.793654 10.595614 9.433061 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975846 10.115790 10.201885 9.148841 7.875294 32 H 9.038098 9.613050 9.299429 8.348143 7.687471 33 H 9.095379 10.151500 10.316425 9.440593 8.298577 34 H 5.222339 6.105611 5.921186 4.764073 3.572306 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084834 2.147722 40 H 3.396351 3.873355 3.397385 2.142795 1.084555 41 H 8.376253 9.187214 8.812778 7.516663 6.511049 42 H 11.975129 12.993441 12.840455 11.623784 10.480673 43 H 11.045303 12.216955 12.334992 11.284166 10.008605 44 H 6.800199 7.975523 8.298643 7.513062 6.253809 45 H 5.387975 6.442661 6.650920 5.853925 4.671860 46 H 6.405685 7.389109 7.279687 6.133614 4.911916 47 H 6.747354 7.898612 8.070648 7.123011 5.823592 48 H 7.807942 8.906282 8.912276 7.802881 6.527033 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137271 5.033451 5.599909 6.218225 6.294826 33 H 3.331190 4.159327 4.558573 4.299045 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001685 4.064696 36 H 7.256384 8.307046 9.583872 9.977577 9.129076 37 H 8.385500 9.232231 10.594553 11.206643 10.528679 38 H 10.114413 10.744326 12.131003 12.924276 12.415008 39 H 8.172409 8.265989 9.571939 10.681427 10.616890 40 H 5.888071 6.165053 7.521653 8.513251 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124075 5.460021 46 H 3.367960 3.681516 4.792440 5.532290 5.331661 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901838 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429247 5.317582 5.221536 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768307 9.359238 8.087265 5.301962 5.188678 37 H 9.148131 9.514221 9.191473 5.773452 6.829423 38 H 11.056751 10.465511 10.980442 7.143301 8.951946 39 H 9.446261 8.324575 9.793606 5.017469 8.071791 40 H 7.105983 7.098510 7.729703 2.723037 5.608295 41 H 3.368773 4.893388 4.849417 3.167186 4.476707 42 H 3.388084 6.892949 5.063737 6.928185 6.006459 43 H 2.136554 7.015326 3.761918 6.552818 4.547225 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244076 46 H 4.338789 7.413632 6.377344 2.599425 3.061066 47 H 4.487574 8.574617 6.704550 3.878335 2.513375 48 H 3.170202 7.589855 5.745141 3.689988 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244652 7.448323 5.499928 42 H 11.038926 12.289241 14.000288 11.671776 9.542825 43 H 9.615554 11.148969 13.137812 11.564774 9.231447 44 H 5.563125 6.821614 8.796149 8.043346 5.808975 45 H 4.830384 5.587910 7.306128 6.369210 4.284221 46 H 5.851982 6.835932 8.407983 6.369381 4.053436 47 H 5.453082 6.920829 8.816594 7.552857 5.192767 48 H 6.739348 8.086655 9.892514 8.071557 5.697264 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469728 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493978 6.183938 4.677958 4.361586 47 H 4.837101 6.901371 6.074940 4.793385 4.918254 48 H 3.442177 5.181587 4.690904 4.427829 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850177315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000001 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3182. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2521 1963. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1860. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2374 2203. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000602 -0.000000399 0.000001534 2 9 -0.000001345 0.000000066 0.000001259 3 9 -0.000002739 0.000000751 -0.000000905 4 8 -0.000000474 0.000000160 -0.000000418 5 7 -0.000000453 0.000000100 -0.000000072 6 7 -0.000000283 0.000000214 -0.000000766 7 7 -0.000001041 0.000000270 -0.000000425 8 7 0.000000634 -0.000000158 0.000000210 9 7 0.000003584 -0.000000486 -0.000002047 10 6 -0.000000533 0.000000253 -0.000000864 11 6 -0.000000937 0.000000222 0.000000039 12 6 -0.000000268 0.000000037 0.000000390 13 6 -0.000000692 0.000000085 0.000000242 14 6 -0.000000458 0.000000028 0.000000732 15 6 -0.000000867 0.000000076 0.000000604 16 6 0.000000287 -0.000000204 0.000000788 17 6 0.000001365 -0.000000458 0.000001105 18 6 0.000001228 -0.000000356 0.000000398 19 6 0.000003012 -0.000000349 -0.000001775 20 6 0.000001744 -0.000000381 -0.000000123 21 6 0.000002422 -0.000000564 0.000000086 22 6 0.000002984 -0.000000625 -0.000000487 23 6 0.000002755 -0.000000480 -0.000001059 24 6 0.000002029 -0.000000283 -0.000001141 25 6 0.000001595 -0.000000234 -0.000000761 26 6 -0.000001395 0.000000325 0.000000211 27 6 -0.000001736 0.000000453 -0.000000375 28 6 -0.000002381 0.000000617 -0.000000370 29 6 -0.000002740 0.000000583 0.000000211 30 6 -0.000002384 0.000000427 0.000000756 31 6 -0.000001750 0.000000282 0.000000776 32 1 -0.000000564 0.000000354 -0.000001390 33 1 -0.000001079 0.000000149 0.000000617 34 1 -0.000000009 0.000000084 -0.000000417 35 1 -0.000000656 -0.000000049 0.000001230 36 1 0.000001818 -0.000000625 0.000001338 37 1 0.000002595 -0.000000668 0.000000514 38 1 0.000003404 -0.000000702 -0.000000395 39 1 0.000001843 -0.000000131 -0.000001767 40 1 0.000001047 -0.000000097 -0.000000874 41 1 -0.000001491 0.000000452 -0.000000789 42 1 -0.000003251 0.000000709 0.000000170 43 1 -0.000002601 0.000000393 0.000001196 44 1 -0.000000312 -0.000000080 0.000000860 45 1 0.000000255 -0.000000105 0.000000197 46 1 -0.000000688 0.000000129 0.000000129 47 1 -0.000000708 0.000000010 0.000000989 48 1 -0.000001370 0.000000203 0.000000642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003584 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000022 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 Trust test= 0.00D+00 RLast= 8.17D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-4.16401115D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000290 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 0.00000 0.00000 0.00000 0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 0.00000 0.00000 0.00000 0.00000 2.13953 A41 2.15658 -0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A43 2.10245 0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A51 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A52 2.09653 0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A55 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A56 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A57 2.09630 -0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A59 2.08829 0.00000 0.00000 0.00000 0.00000 2.08829 A60 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A67 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 -0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 -0.00000 0.00000 0.00000 0.00000 2.10015 A77 2.12065 -0.00000 0.00000 -0.00000 -0.00000 2.12065 A78 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 -0.00000 0.00000 -0.00000 -0.00000 2.12053 A80 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A81 2.07748 0.00000 0.00000 -0.00000 -0.00000 2.07748 A82 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 A83 2.15122 -0.00000 0.00000 -0.00000 -0.00000 2.15122 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D3 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D4 -3.12078 0.00000 0.00000 0.00000 0.00000 -3.12077 D5 1.21597 0.00000 0.00000 -0.00000 -0.00000 1.21597 D6 -0.88239 -0.00000 0.00000 -0.00000 -0.00000 -0.88240 D7 -2.97685 -0.00000 0.00000 -0.00000 -0.00000 -2.97685 D8 0.01038 0.00000 0.00000 0.00000 0.00000 0.01038 D9 3.04117 0.00000 0.00000 0.00000 0.00000 3.04117 D10 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D11 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D12 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D13 0.12438 0.00000 0.00000 0.00000 0.00000 0.12438 D14 -1.35391 0.00000 0.00000 -0.00000 -0.00000 -1.35391 D15 2.79310 0.00000 0.00000 -0.00000 -0.00000 2.79310 D16 0.75411 -0.00000 0.00000 -0.00000 -0.00000 0.75410 D17 1.65460 0.00000 0.00000 -0.00000 -0.00000 1.65460 D18 -0.48157 0.00000 0.00000 -0.00000 -0.00000 -0.48158 D19 -2.52057 -0.00000 0.00000 -0.00000 -0.00000 -2.52057 D20 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D21 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D22 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D23 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D24 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00897 D25 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D26 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D27 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D28 0.00824 -0.00000 0.00000 -0.00000 -0.00000 0.00824 D29 -3.14095 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0.00000 0.00000 0.00000 0.00313 D84 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D85 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D86 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D87 -3.12735 -0.00000 0.00000 0.00000 0.00000 -3.12735 D88 0.00890 -0.00000 0.00000 -0.00000 -0.00000 0.00890 D89 3.14044 -0.00000 0.00000 0.00000 0.00000 3.14044 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00416 -0.00000 0.00000 0.00000 0.00000 0.00416 D92 -3.13587 0.00000 0.00000 0.00000 0.00000 -3.13587 D93 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D94 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D95 -0.00182 -0.00000 0.00000 -0.00000 -0.00000 -0.00182 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D100 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00433 D101 -3.12288 0.00000 0.00000 0.00000 0.00000 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-3.14023 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.255309D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119140 6.732518 2 9 0 -1.803775 10.940491 2.996051 3 9 0 2.389830 9.349994 -0.061224 4 8 0 1.184743 8.320883 4.460774 5 7 0 1.092980 11.284485 4.951489 6 7 0 2.380358 11.051877 5.318093 7 7 0 2.220247 12.969416 4.100024 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539809 3.964045 12.103399 10 6 0 3.003848 12.093694 4.783391 11 6 0 1.024063 12.419382 4.223704 12 6 0 0.045828 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223250 14 6 0 -1.257234 8.303653 4.407637 15 6 0 -1.270193 7.079250 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392683 8.099642 18 6 0 -0.862687 7.023908 7.818930 19 6 0 2.790178 4.486663 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219876 10.101288 22 6 0 0.645796 5.601360 10.966850 23 6 0 1.875801 5.122803 10.486940 24 6 0 2.198795 5.276638 9.130308 25 6 0 1.304630 5.896004 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988598 28 6 0 1.342941 9.736415 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509899 2.234351 32 1 0 4.070345 12.227340 4.902233 33 1 0 0.090702 12.798654 3.829354 34 1 0 1.032283 7.882797 5.316704 35 1 0 -2.099169 8.953713 4.149172 36 1 0 -2.714830 7.264422 9.016372 37 1 0 -1.179097 6.595650 10.492202 38 1 0 0.396909 5.487940 12.016532 39 1 0 3.148569 4.907449 8.758162 40 1 0 1.552446 6.009476 7.223281 41 1 0 1.997060 8.581107 2.381975 42 1 0 0.521071 10.960454 -0.869284 43 1 0 -1.421843 11.678351 0.572184 44 1 0 -0.907443 10.855146 5.170799 45 1 0 0.181780 9.945581 6.231837 46 1 0 -0.407540 6.442085 3.701687 47 1 0 -2.179265 6.492769 3.644796 48 1 0 -1.228692 7.381410 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806422 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390529 3.511874 5.527330 3.005355 0.000000 6 N 6.195250 4.786571 5.642123 3.102067 1.358620 7 N 7.521479 4.639833 5.517696 4.776114 2.198799 8 N 2.566950 5.242648 7.467060 2.832993 4.553549 9 N 9.351854 12.655769 13.353237 9.107036 10.522625 10 C 7.371354 5.257157 5.601357 4.200872 2.081944 11 C 6.333109 3.419198 5.444913 4.108493 1.349967 12 C 3.972751 2.954429 5.855868 2.424920 1.445254 13 C 4.000768 2.870338 4.883450 1.409422 2.497733 14 C 2.847093 3.040427 5.862305 2.442615 3.834663 15 C 3.767845 3.929560 5.584692 2.916127 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316164 17 C 1.712778 6.225654 9.545143 5.027331 5.968513 18 C 2.547732 6.283743 8.836649 4.141416 5.495395 19 C 8.185856 11.530427 12.433127 8.066908 9.504888 20 C 3.980545 7.573195 9.575705 4.831142 6.284407 21 C 4.689027 8.672845 10.953683 6.185117 7.344653 22 C 6.064040 9.901533 11.777620 7.072149 8.287487 23 C 6.766773 10.173407 11.375286 6.857110 8.319877 24 C 6.303004 9.258991 10.055495 5.665711 7.401323 25 C 4.991266 7.934452 9.086665 4.519701 6.333494 26 C 5.212536 2.375383 3.627741 2.352383 2.869704 27 C 6.393413 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537796 29 C 7.772226 3.622122 2.354021 4.941210 4.900572 30 C 6.839013 2.350311 3.611551 4.792171 4.388053 31 C 5.521167 1.361283 4.067239 3.678920 3.379329 32 H 8.287188 6.308311 5.978224 4.876678 3.123476 33 H 6.261984 2.781404 5.684703 4.652532 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827726 2.316082 6.167300 3.358816 4.033116 36 H 2.444855 7.112508 10.621202 6.089027 6.869032 37 H 4.402770 8.686780 11.475995 6.703902 7.605722 38 H 6.756448 10.767655 12.835863 8.107757 9.165112 39 H 7.133431 9.701817 9.904215 5.828868 7.706024 40 H 4.942601 7.310855 8.057561 3.620670 5.761759 41 H 6.559473 4.515544 2.591270 2.246993 3.837709 42 H 8.803280 4.510668 2.595920 5.984756 5.857770 43 H 7.264571 2.562312 4.511242 5.760903 5.065351 44 H 3.722408 2.353768 6.364870 3.362122 2.057698 45 H 3.608891 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762673 5.517311 2.577103 5.221341 47 H 3.561551 4.510442 6.540255 3.914635 5.947737 48 H 4.657980 3.647270 4.821307 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880388 12.119899 7.633395 0.000000 10 C 1.326660 1.359378 6.163304 10.952669 0.000000 11 C 2.215242 1.322381 5.802420 11.828410 2.082996 12 C 2.447473 3.601515 3.330018 10.004802 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342598 6.713839 16 C 4.969038 6.487229 1.306935 8.894886 6.191882 17 C 6.459073 8.140165 2.311142 7.761823 7.728996 18 C 5.744220 7.660535 1.378913 6.863047 7.061679 19 C 8.941319 11.189123 6.481599 1.169066 10.067381 20 C 6.237572 8.344117 2.458080 5.399325 7.546451 21 C 7.286039 9.360428 3.740119 4.834659 8.561281 22 C 8.038986 10.194137 4.881402 3.513952 9.270705 23 C 7.881971 10.123274 5.089519 2.593180 9.077240 24 C 6.922379 9.191466 4.239566 3.515748 8.125026 25 C 6.039194 8.263503 2.856004 4.837378 7.312747 26 C 3.643246 4.128039 4.446671 11.409489 4.248031 27 C 3.952118 4.385780 5.226629 11.642113 4.357476 28 C 4.918927 4.777873 6.574989 12.974512 5.004460 29 C 5.552610 4.951066 7.235638 14.029524 5.518919 30 C 5.332185 4.711063 6.699509 13.846437 5.424421 31 C 4.435200 4.291558 5.366327 12.599318 4.814528 32 H 2.100168 2.148739 6.885948 10.973618 1.081388 33 H 3.241929 2.153459 6.144770 12.585964 3.145405 34 H 3.443890 5.363325 2.010191 8.228216 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347314 9.004022 3.354551 7.716394 8.599027 37 H 7.700590 9.645744 4.088898 5.638207 8.961921 38 H 8.930876 11.043918 5.844187 3.493941 10.136589 39 H 7.083659 9.357101 4.875632 3.497669 8.213517 40 H 5.453530 7.657771 2.495828 5.652340 6.713966 41 H 3.856477 4.717919 4.988227 10.872139 4.372492 42 H 6.461342 5.622913 8.310417 15.045032 6.277033 43 H 6.113335 5.232335 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825356 10.739006 4.120956 45 H 2.625370 4.224163 2.732720 9.029417 3.830986 46 H 5.624529 7.047694 2.957847 9.607862 6.689419 47 H 6.661498 7.842824 3.453825 10.519041 7.715660 48 H 5.895607 6.772261 4.157421 11.301400 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910350 2.515285 1.500156 2.483934 17 C 7.100244 4.665222 4.790984 3.907863 4.701209 18 C 6.752526 4.300294 4.268137 3.664742 4.344841 19 C 10.824864 8.918115 8.954650 8.915427 9.236506 20 C 7.604731 5.292657 5.291704 4.925257 5.461589 21 C 8.635642 6.386921 6.566385 6.147953 6.742717 22 C 9.596798 7.465778 7.634573 7.344874 7.855234 23 C 9.653686 7.627997 7.656016 7.542655 7.914028 24 C 8.744915 6.740540 6.597704 6.588671 6.859725 25 C 7.683112 5.526190 5.331796 5.225052 5.556327 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445683 4.741535 3.805401 4.755037 4.661644 29 C 4.505432 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666403 2.635005 1.925440 2.499081 3.044800 35 H 4.665940 2.759871 2.164427 1.094640 2.151881 36 H 7.970106 5.605941 5.843112 4.944191 5.711596 37 H 8.835374 6.575812 6.874483 6.320231 7.015887 38 H 10.448271 8.352275 8.609773 8.280079 8.829040 39 H 9.027955 7.177387 6.926031 7.062038 7.208179 40 H 7.096728 4.991549 4.581051 4.591884 4.798152 41 H 4.367041 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136786 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450630 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168474 4.191474 2.778791 2.164666 1.092452 47 H 6.761744 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807415 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806147 24 C 5.537402 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212164 5.755862 10.343489 6.781645 27 C 4.873577 7.236565 6.587199 10.638897 7.431944 28 C 6.124172 8.520644 7.937114 11.989095 8.813137 29 C 6.565298 8.951098 8.559978 13.004778 9.582454 30 C 5.851571 8.152258 7.944985 12.773383 9.095205 31 C 4.507566 6.787435 6.584072 11.507730 7.753433 32 H 7.057045 8.507902 7.740647 10.170746 8.059786 33 H 5.518749 7.246700 7.083315 11.545650 8.085259 34 H 2.499448 4.261478 3.254187 7.163655 3.862318 35 H 2.115330 4.248110 4.326679 9.801132 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705003 2.725786 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672602 3.409496 39 H 6.178501 5.896209 4.631602 2.673853 3.409480 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912353 7.000302 42 H 7.629593 10.017275 9.638269 14.034360 10.657041 43 H 6.491892 8.693152 8.630864 13.643548 9.852467 44 H 3.087393 4.704212 4.657572 9.628756 5.810784 45 H 2.635486 3.934285 3.485103 7.940281 4.364392 46 H 2.767035 4.827866 4.182985 8.539174 5.062356 47 H 2.709160 4.544884 4.408954 9.405557 5.572300 48 H 3.437284 5.731460 5.399260 10.211811 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710289 9.469291 8.228961 7.124395 28 C 10.167528 11.096464 10.839082 9.581546 8.497250 29 C 10.895242 11.921837 11.793653 10.595614 9.433061 30 C 10.339414 11.460216 11.492285 10.391081 9.145836 31 C 8.975846 10.115791 10.201886 9.148842 7.875295 32 H 9.038096 9.613049 9.299431 8.348147 7.687473 33 H 9.095381 10.151503 10.316430 9.440598 8.298581 34 H 5.222338 6.105610 5.921185 4.764073 3.572307 35 H 6.809046 8.077984 8.404973 7.536916 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142795 1.084555 41 H 8.376251 9.187212 8.812776 7.516662 6.511048 42 H 11.975128 12.993440 12.840455 11.623784 10.480672 43 H 11.045304 12.216956 12.334993 11.284167 10.008606 44 H 6.800202 7.975526 8.298648 7.513067 6.253813 45 H 5.387976 6.442663 6.650924 5.853931 4.671865 46 H 6.405685 7.389108 7.279685 6.133610 4.911913 47 H 6.747354 7.898611 8.070645 7.123007 5.823589 48 H 7.807941 8.906281 8.912274 7.802878 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137271 5.033450 5.599908 6.218226 6.294828 33 H 3.331188 4.159323 4.558570 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001687 4.064697 36 H 7.256384 8.307046 9.583872 9.977577 9.129076 37 H 8.385499 9.232230 10.594552 11.206643 10.528679 38 H 10.114413 10.744325 12.131001 12.924275 12.415009 39 H 8.172410 8.265989 9.571938 10.681427 10.616891 40 H 5.888072 6.165053 7.521652 8.513251 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367960 3.681516 4.792440 5.532290 5.331660 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133152 3.901839 4.280966 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317580 5.221536 0.000000 35 H 2.806973 7.024716 4.436371 3.509413 0.000000 36 H 7.768308 9.359235 8.087267 5.301961 5.188678 37 H 9.148132 9.514216 9.191474 5.773450 6.829424 38 H 11.056752 10.465509 10.980445 7.143300 8.951946 39 H 9.446263 8.324581 9.793612 5.017470 8.071791 40 H 7.105984 7.098514 7.729707 2.723038 5.608295 41 H 3.368773 4.893386 4.849414 3.167185 4.476708 42 H 3.388084 6.892949 5.063733 6.928185 6.006460 43 H 2.136554 7.015329 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338789 7.413632 6.377344 2.599427 3.061066 47 H 4.487574 8.574617 6.704550 3.878336 2.513375 48 H 3.170201 7.589855 5.745140 3.689990 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933409 10.244649 7.448322 5.499928 42 H 11.038926 12.289241 14.000288 11.671775 9.542825 43 H 9.615555 11.148970 13.137813 11.564775 9.231448 44 H 5.563126 6.821615 8.796151 8.043352 5.808980 45 H 4.830382 5.587909 7.306130 6.369217 4.284228 46 H 5.851982 6.835933 8.407982 6.369377 4.053433 47 H 5.453083 6.920831 8.816593 7.552852 5.192764 48 H 6.739349 8.086655 9.892514 8.071554 5.697261 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469728 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493978 6.183937 4.677959 4.361586 47 H 4.837102 6.901371 6.074939 4.793385 4.918254 48 H 3.442179 5.181587 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850410894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1726 1606. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2497 545. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 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 0.000000729 -0.000000374 0.000001456 2 9 -0.000001448 0.000000157 0.000001363 3 9 -0.000002749 0.000000783 -0.000000892 4 8 -0.000000458 0.000000188 -0.000000453 5 7 -0.000000479 0.000000138 -0.000000068 6 7 -0.000000289 0.000000137 -0.000000673 7 7 -0.000000960 0.000000315 -0.000000422 8 7 0.000000701 -0.000000264 0.000000372 9 7 0.000003656 -0.000000546 -0.000001954 10 6 -0.000000643 0.000000328 -0.000000944 11 6 -0.000000863 0.000000109 0.000000176 12 6 -0.000000226 0.000000010 0.000000272 13 6 -0.000000579 0.000000136 0.000000156 14 6 -0.000000516 -0.000000037 0.000000738 15 6 -0.000000821 0.000000101 0.000000628 16 6 -0.000000025 -0.000000056 0.000000685 17 6 0.000001316 -0.000000469 0.000001002 18 6 0.000001380 -0.000000411 0.000000530 19 6 0.000002859 -0.000000236 -0.000001940 20 6 0.000001863 -0.000000415 -0.000000116 21 6 0.000002443 -0.000000555 -0.000000018 22 6 0.000003058 -0.000000642 -0.000000527 23 6 0.000002832 -0.000000501 -0.000001061 24 6 0.000001913 -0.000000234 -0.000001132 25 6 0.000001579 -0.000000276 -0.000000662 26 6 -0.000001340 0.000000221 0.000000178 27 6 -0.000001745 0.000000462 -0.000000365 28 6 -0.000002441 0.000000585 -0.000000315 29 6 -0.000002704 0.000000574 0.000000185 30 6 -0.000002361 0.000000413 0.000000725 31 6 -0.000001637 0.000000226 0.000000712 32 1 -0.000000552 0.000000345 -0.000001415 33 1 -0.000001155 0.000000171 0.000000555 34 1 -0.000000036 0.000000062 -0.000000400 35 1 -0.000000675 -0.000000047 0.000001226 36 1 0.000001805 -0.000000633 0.000001374 37 1 0.000002551 -0.000000658 0.000000530 38 1 0.000003382 -0.000000701 -0.000000377 39 1 0.000001842 -0.000000121 -0.000001761 40 1 0.000001036 -0.000000097 -0.000000846 41 1 -0.000001510 0.000000488 -0.000000812 42 1 -0.000003256 0.000000706 0.000000189 43 1 -0.000002624 0.000000411 0.000001196 44 1 -0.000000329 -0.000000052 0.000000856 45 1 0.000000271 -0.000000098 0.000000276 46 1 -0.000000686 0.000000139 0.000000137 47 1 -0.000000735 0.000000000 0.000001002 48 1 -0.000001372 0.000000216 0.000000631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003656 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000039 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 Trust test= 0.00D+00 RLast= 7.38D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-9.41782665D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000304 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 -0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 -0.00000 0.00000 0.00000 0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.682945D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119139 6.732516 2 9 0 -1.803772 10.940495 2.996055 3 9 0 2.389826 9.349993 -0.061228 4 8 0 1.184743 8.320881 4.460771 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051874 5.318092 7 7 0 2.220247 12.969416 4.100027 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539809 3.964052 12.103402 10 6 0 3.003849 12.093692 4.783390 11 6 0 1.024063 12.419381 4.223708 12 6 0 0.045831 10.324105 5.215891 13 6 0 0.056654 9.131726 4.223249 14 6 0 -1.257234 8.303653 4.407636 15 6 0 -1.270193 7.079250 3.493594 16 6 0 -1.411892 7.883537 5.839436 17 6 0 -2.157584 7.392681 8.099640 18 6 0 -0.862688 7.023907 7.818928 19 6 0 2.790178 4.486668 11.374265 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219874 10.101287 22 6 0 0.645794 5.601360 10.966849 23 6 0 1.875801 5.122806 10.486941 24 6 0 2.198797 5.276643 9.130310 25 6 0 1.304630 5.896006 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251477 1.988596 28 6 0 1.342938 9.736414 0.693249 29 6 0 0.407535 10.602377 0.147272 30 6 0 -0.664470 10.996176 0.941097 31 6 0 -0.760945 10.509901 2.234352 32 1 0 4.070346 12.227337 4.902231 33 1 0 0.090702 12.798654 3.829360 34 1 0 1.032283 7.882794 5.316701 35 1 0 -2.099168 8.953713 4.149171 36 1 0 -2.714832 7.264421 9.016370 37 1 0 -1.179101 6.595646 10.492200 38 1 0 0.396906 5.487939 12.016531 39 1 0 3.148572 4.907456 8.758165 40 1 0 1.552448 6.009479 7.223282 41 1 0 1.997058 8.581104 2.381972 42 1 0 0.521068 10.960456 -0.869284 43 1 0 -1.421842 11.678355 0.572187 44 1 0 -0.907441 10.855143 5.170802 45 1 0 0.181783 9.945577 6.231837 46 1 0 -0.407541 6.442084 3.701687 47 1 0 -2.179265 6.492770 3.644794 48 1 0 -1.228692 7.381410 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806421 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390528 3.511871 5.527332 3.005356 0.000000 6 N 6.195252 4.786568 5.642125 3.102068 1.358620 7 N 7.521478 4.639829 5.517701 4.776116 2.198799 8 N 2.566949 5.242648 7.467061 2.832994 4.553548 9 N 9.351853 12.655765 13.353241 9.107036 10.522619 10 C 7.371355 5.257153 5.601360 4.200873 2.081944 11 C 6.333108 3.419194 5.444918 4.108494 1.349967 12 C 3.972751 2.954428 5.855868 2.424920 1.445254 13 C 4.000768 2.870338 4.883449 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767844 3.929563 5.584691 2.916126 5.039250 16 C 1.743192 4.193254 7.170871 2.972289 4.316164 17 C 1.712778 6.225652 9.545144 5.027332 5.968513 18 C 2.547732 6.283742 8.836650 4.141417 5.495394 19 C 8.185856 11.530424 12.433129 8.066908 9.504883 20 C 3.980545 7.573194 9.575707 4.831143 6.284405 21 C 4.689027 8.672844 10.953685 6.185118 7.344652 22 C 6.064040 9.901531 11.777622 7.072150 8.287485 23 C 6.766773 10.173404 11.375289 6.857111 8.319873 24 C 6.303004 9.258989 10.055498 5.665711 7.401318 25 C 4.991267 7.934450 9.086667 4.519702 6.333490 26 C 5.212536 2.375383 3.627741 2.352383 2.869705 27 C 6.393412 3.626859 2.350610 2.642181 3.596462 28 C 7.550392 4.080994 1.347045 4.027777 4.537798 29 C 7.772224 3.622122 2.354021 4.941210 4.900574 30 C 6.839012 2.350311 3.611551 4.792171 4.388053 31 C 5.521166 1.361283 4.067239 3.678920 3.379328 32 H 8.287189 6.308307 5.978226 4.876679 3.123476 33 H 6.261981 2.781400 5.684709 4.652533 2.134586 34 H 4.176943 4.772645 5.737397 0.973540 3.421776 35 H 2.827727 2.316082 6.167298 3.358816 4.033116 36 H 2.444855 7.112507 10.621202 6.089029 6.869031 37 H 4.402769 8.686779 11.475997 6.703904 7.605723 38 H 6.756448 10.767653 12.835866 8.107758 9.165110 39 H 7.133432 9.701814 9.904218 5.828867 7.706017 40 H 4.942602 7.310854 8.057563 3.620670 5.761754 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803278 4.510668 2.595920 5.984756 5.857771 43 H 7.264569 2.562312 4.511242 5.760903 5.065350 44 H 3.722406 2.353767 6.364871 3.362122 2.057698 45 H 3.608892 3.924612 6.695733 2.604273 2.064520 46 H 4.261738 4.762676 5.517311 2.577102 5.221341 47 H 3.561550 4.510445 6.540254 3.914634 5.947737 48 H 4.657980 3.647274 4.821305 3.282497 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856034 6.720894 0.000000 9 N 9.880384 12.119894 7.633395 0.000000 10 C 1.326660 1.359378 6.163304 10.952665 0.000000 11 C 2.215242 1.322381 5.802419 11.828405 2.082995 12 C 2.447473 3.601515 3.330016 10.004797 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873499 3.149658 10.342600 6.713840 16 C 4.969038 6.487229 1.306935 8.894885 6.191882 17 C 6.459075 8.140164 2.311142 7.761823 7.728998 18 C 5.744221 7.660535 1.378913 6.863047 7.061680 19 C 8.941315 11.189118 6.481598 1.169066 10.067378 20 C 6.237572 8.344116 2.458080 5.399325 7.546451 21 C 7.286040 9.360427 3.740119 4.834658 8.561282 22 C 8.038986 10.194136 4.881402 3.513951 9.270705 23 C 7.881969 10.123270 5.089519 2.593179 9.077237 24 C 6.922375 9.191462 4.239566 3.515748 8.125022 25 C 6.039191 8.263500 2.856004 4.837378 7.312745 26 C 3.643246 4.128040 4.446671 11.409489 4.248030 27 C 3.952120 4.385783 5.226630 11.642115 4.357478 28 C 4.918928 4.777877 6.574989 12.974513 5.004462 29 C 5.552610 4.951068 7.235638 14.029524 5.518919 30 C 5.332184 4.711063 6.699509 13.846436 5.424420 31 C 4.435198 4.291557 5.366327 12.599316 4.814526 32 H 2.100168 2.148738 6.885950 10.973615 1.081388 33 H 3.241929 2.153459 6.144768 12.585957 3.145405 34 H 3.443891 5.363327 2.010192 8.228216 4.680081 35 H 5.082798 5.897935 3.324712 10.952834 6.025155 36 H 7.347316 9.004022 3.354551 7.716394 8.599029 37 H 7.700593 9.645745 4.088898 5.638206 8.961925 38 H 8.930877 11.043917 5.844187 3.493940 10.136590 39 H 7.083653 9.357096 4.875632 3.497669 8.213512 40 H 5.453525 7.657767 2.495828 5.652340 6.713962 41 H 3.856479 4.717924 4.988229 10.872142 4.372495 42 H 6.461342 5.622915 8.310418 15.045034 6.277033 43 H 6.113333 5.232333 7.451140 14.734224 6.123192 44 H 3.296974 3.924174 3.825354 10.739000 4.120956 45 H 2.625370 4.224163 2.732718 9.029410 3.830986 46 H 5.624529 7.047695 2.957847 9.607863 6.689420 47 H 6.661498 7.842824 3.453825 10.519043 7.715660 48 H 5.895607 6.772262 4.157421 11.301401 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563971 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100242 4.665221 4.790984 3.907863 4.701208 18 C 6.752525 4.300293 4.268138 3.664742 4.344841 19 C 10.824859 8.918110 8.954649 8.915427 9.236507 20 C 7.604729 5.292655 5.291704 4.925258 5.461589 21 C 8.635640 6.386919 6.566385 6.147953 6.742716 22 C 9.596795 7.465775 7.634573 7.344874 7.855234 23 C 9.653681 7.627993 7.656015 7.542655 7.914029 24 C 8.744911 6.740535 6.597703 6.588671 6.859726 25 C 7.683108 5.526186 5.331796 5.225053 5.556328 26 C 3.246002 2.521869 1.519405 2.531644 3.014472 27 C 3.883237 3.605630 2.533142 3.606132 3.647278 28 C 4.445687 4.741536 3.805401 4.755036 4.661643 29 C 4.505435 5.089123 4.347359 5.119208 5.140532 30 C 3.956285 4.385211 3.843009 4.429214 4.714281 31 C 3.284799 3.094347 2.554124 3.136399 3.689769 32 H 3.126838 4.462892 5.114055 6.634986 7.550392 33 H 1.081907 2.836878 3.688180 4.728252 5.888664 34 H 4.666404 2.635005 1.925440 2.499081 3.044798 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970105 5.605940 5.843113 4.944191 5.711595 37 H 8.835373 6.575812 6.874484 6.320231 7.015886 38 H 10.448268 8.352273 8.609773 8.280079 8.829040 39 H 9.027949 7.177381 6.926029 7.062038 7.208181 40 H 7.096723 4.991544 4.581050 4.591885 4.798154 41 H 4.367045 3.856999 2.731054 3.843268 3.763802 42 H 5.321657 6.136786 5.430822 6.169833 6.107952 43 H 4.457037 5.054903 4.690578 5.111397 5.450631 44 H 2.659800 1.092136 2.190320 2.686053 4.147528 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168475 4.191473 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170568 1.092352 48 H 5.798582 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693982 0.000000 20 C 3.590476 2.532625 1.463770 4.230260 0.000000 21 C 4.723099 3.010713 2.499012 3.714599 1.404093 22 C 5.977690 4.391885 3.769425 2.450899 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806147 24 C 5.537403 4.951560 3.761029 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716281 1.403406 26 C 3.852336 6.212164 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587200 10.638898 7.431945 28 C 6.124172 8.520643 7.937115 11.989097 8.813138 29 C 6.565298 8.951097 8.559979 13.004779 9.582455 30 C 5.851571 8.152257 7.944984 12.773382 9.095205 31 C 4.507566 6.787434 6.584072 11.507729 7.753432 32 H 7.057046 8.507905 7.740649 10.170743 8.059787 33 H 5.518747 7.246698 7.083313 11.545643 8.085256 34 H 2.499449 4.261479 3.254188 7.163654 3.862320 35 H 2.115330 4.248110 4.326680 9.801132 5.695620 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705003 2.725785 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409480 40 H 3.770204 4.055316 2.686399 4.591469 2.151778 41 H 4.905263 7.166947 6.337469 9.912355 7.000304 42 H 7.629592 10.017274 9.638269 14.034360 10.657042 43 H 6.491891 8.693150 8.630863 13.643546 9.852466 44 H 3.087391 4.704210 4.657569 9.628749 5.810780 45 H 2.635486 3.934285 3.485102 7.940275 4.364389 46 H 2.767035 4.827865 4.182984 8.539176 5.062356 47 H 2.709160 4.544883 4.408954 9.405558 5.572300 48 H 3.437284 5.731460 5.399260 10.211812 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384945 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786545 9.710290 9.469292 8.228963 7.124396 28 C 10.167529 11.096466 10.839083 9.581547 8.497251 29 C 10.895243 11.921837 11.793654 10.595614 9.433061 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975845 10.115790 10.201885 9.148841 7.875294 32 H 9.038099 9.613051 9.299429 8.348144 7.687472 33 H 9.095378 10.151499 10.316425 9.440593 8.298577 34 H 5.222339 6.105611 5.921186 4.764073 3.572307 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873536 39 H 3.872939 3.409352 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142795 1.084555 41 H 8.376253 9.187215 8.812779 7.516664 6.511050 42 H 11.975129 12.993441 12.840456 11.623785 10.480673 43 H 11.045303 12.216955 12.334992 11.284166 10.008605 44 H 6.800198 7.975522 8.298642 7.513061 6.253808 45 H 5.387974 6.442660 6.650919 5.853925 4.671860 46 H 6.405684 7.389108 7.279686 6.133612 4.911915 47 H 6.747353 7.898611 8.070647 7.123010 5.823592 48 H 7.807941 8.906281 8.912275 7.802880 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386708 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385020 32 H 5.137271 5.033451 5.599909 6.218225 6.294826 33 H 3.331190 4.159327 4.558574 4.299045 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728789 3.991328 4.940052 5.001685 4.064695 36 H 7.256383 8.307046 9.583872 9.977576 9.129075 37 H 8.385500 9.232231 10.594553 11.206643 10.528679 38 H 10.114413 10.744326 12.131003 12.924276 12.415008 39 H 8.172409 8.265990 9.571939 10.681428 10.616890 40 H 5.888071 6.165054 7.521653 8.513252 8.321521 41 H 2.148822 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124075 5.460021 46 H 3.367961 3.681516 4.792440 5.532292 5.331662 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901837 4.280966 3.955185 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429247 5.317582 5.221537 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768307 9.359238 8.087264 5.301962 5.188678 37 H 9.148131 9.514221 9.191472 5.773453 6.829424 38 H 11.056751 10.465511 10.980441 7.143301 8.951946 39 H 9.446261 8.324576 9.793606 5.017469 8.071791 40 H 7.105984 7.098511 7.729703 2.723037 5.608295 41 H 3.368772 4.893388 4.849418 3.167186 4.476707 42 H 3.388084 6.892949 5.063738 6.928185 6.006458 43 H 2.136554 7.015326 3.761919 6.552818 4.547225 44 H 2.960302 5.170436 2.563784 3.552277 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244076 46 H 4.338790 7.413632 6.377345 2.599425 3.061066 47 H 4.487575 8.574617 6.704550 3.878335 2.513375 48 H 3.170203 7.589855 5.745142 3.689988 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304134 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244652 7.448324 5.499929 42 H 11.038925 12.289241 14.000288 11.671776 9.542826 43 H 9.615553 11.148969 13.137812 11.564774 9.231447 44 H 5.563124 6.821613 8.796147 8.043345 5.808975 45 H 4.830383 5.587910 7.306127 6.369210 4.284221 46 H 5.851982 6.835932 8.407982 6.369380 4.053435 47 H 5.453082 6.920829 8.816593 7.552856 5.192767 48 H 6.739348 8.086654 9.892514 8.071556 5.697263 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624386 6.207605 4.699951 0.000000 45 H 4.469729 7.181296 6.132354 1.771868 0.000000 46 H 3.478384 6.493979 6.183939 4.677958 4.361585 47 H 4.837100 6.901371 6.074940 4.793385 4.918253 48 H 3.442176 5.181587 4.690906 4.427829 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420622 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850890191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3013 2528. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2760. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1275 225. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000635 -0.000000421 0.000001544 2 9 -0.000001360 0.000000073 0.000001272 3 9 -0.000002733 0.000000751 -0.000000908 4 8 -0.000000473 0.000000166 -0.000000447 5 7 -0.000000459 0.000000131 -0.000000102 6 7 -0.000000254 0.000000183 -0.000000740 7 7 -0.000001031 0.000000254 -0.000000420 8 7 0.000000652 -0.000000176 0.000000233 9 7 0.000003502 -0.000000429 -0.000002129 10 6 -0.000000566 0.000000277 -0.000000879 11 6 -0.000000943 0.000000221 0.000000042 12 6 -0.000000256 0.000000032 0.000000411 13 6 -0.000000692 0.000000096 0.000000253 14 6 -0.000000446 0.000000006 0.000000727 15 6 -0.000000858 0.000000078 0.000000598 16 6 0.000000260 -0.000000189 0.000000820 17 6 0.000001392 -0.000000466 0.000001107 18 6 0.000001215 -0.000000351 0.000000408 19 6 0.000003560 -0.000000734 -0.000001234 20 6 0.000001722 -0.000000364 -0.000000153 21 6 0.000002351 -0.000000495 -0.000000067 22 6 0.000002650 -0.000000489 -0.000000364 23 6 0.000002592 -0.000000371 -0.000001208 24 6 0.000002110 -0.000000238 -0.000001513 25 6 0.000001445 -0.000000147 -0.000000820 26 6 -0.000001384 0.000000317 0.000000217 27 6 -0.000001747 0.000000456 -0.000000369 28 6 -0.000002384 0.000000621 -0.000000384 29 6 -0.000002713 0.000000573 0.000000203 30 6 -0.000002401 0.000000429 0.000000777 31 6 -0.000001742 0.000000280 0.000000754 32 1 -0.000000557 0.000000352 -0.000001388 33 1 -0.000001079 0.000000149 0.000000618 34 1 -0.000000012 0.000000077 -0.000000403 35 1 -0.000000669 -0.000000036 0.000001228 36 1 0.000001822 -0.000000621 0.000001325 37 1 0.000002619 -0.000000683 0.000000524 38 1 0.000003423 -0.000000730 -0.000000307 39 1 0.000001932 -0.000000178 -0.000001754 40 1 0.000001061 -0.000000108 -0.000000855 41 1 -0.000001485 0.000000446 -0.000000784 42 1 -0.000003251 0.000000709 0.000000169 43 1 -0.000002601 0.000000391 0.000001197 44 1 -0.000000325 -0.000000076 0.000000855 45 1 0.000000251 -0.000000108 0.000000192 46 1 -0.000000690 0.000000129 0.000000127 47 1 -0.000000713 0.000000007 0.000000991 48 1 -0.000001369 0.000000205 0.000000639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003560 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000045 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 Trust test= 0.00D+00 RLast= 8.46D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-1.28688188D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000352 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 0.00000 0.00000 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-3.14023 D120 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-9.537928D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890275 8.119141 6.732518 2 9 0 -1.803776 10.940491 2.996051 3 9 0 2.389830 9.349994 -0.061224 4 8 0 1.184743 8.320883 4.460774 5 7 0 1.092979 11.284485 4.951489 6 7 0 2.380358 11.051878 5.318093 7 7 0 2.220246 12.969416 4.100024 8 7 0 -0.463666 7.306940 6.529714 9 7 0 3.539809 3.964043 12.103399 10 6 0 3.003847 12.093695 4.783391 11 6 0 1.024062 12.419382 4.223704 12 6 0 0.045828 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223250 14 6 0 -1.257233 8.303653 4.407637 15 6 0 -1.270192 7.079250 3.493596 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157582 7.392685 8.099642 18 6 0 -0.862687 7.023909 7.818930 19 6 0 2.790178 4.486662 11.374263 20 6 0 0.071713 6.376194 8.740876 21 6 0 -0.238644 6.219876 10.101288 22 6 0 0.645796 5.601360 10.966850 23 6 0 1.875801 5.122802 10.486940 24 6 0 2.198795 5.276637 9.130308 25 6 0 1.304629 5.896004 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988598 28 6 0 1.342941 9.736415 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509899 2.234351 32 1 0 4.070344 12.227341 4.902233 33 1 0 0.090701 12.798654 3.829354 34 1 0 1.032283 7.882797 5.316704 35 1 0 -2.099169 8.953712 4.149171 36 1 0 -2.714829 7.264425 9.016373 37 1 0 -1.179097 6.595652 10.492202 38 1 0 0.396909 5.487941 12.016532 39 1 0 3.148568 4.907447 8.758162 40 1 0 1.552445 6.009475 7.223280 41 1 0 1.997060 8.581107 2.381975 42 1 0 0.521071 10.960454 -0.869284 43 1 0 -1.421843 11.678350 0.572184 44 1 0 -0.907443 10.855145 5.170799 45 1 0 0.181780 9.945580 6.231837 46 1 0 -0.407540 6.442085 3.701688 47 1 0 -2.179264 6.492769 3.644796 48 1 0 -1.228691 7.381409 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806421 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390527 3.511874 5.527330 3.005355 0.000000 6 N 6.195249 4.786571 5.642123 3.102067 1.358620 7 N 7.521477 4.639833 5.517696 4.776114 2.198799 8 N 2.566950 5.242648 7.467060 2.832993 4.553549 9 N 9.351854 12.655769 13.353238 9.107036 10.522626 10 C 7.371353 5.257157 5.601358 4.200872 2.081944 11 C 6.333107 3.419198 5.444913 4.108493 1.349967 12 C 3.972749 2.954429 5.855867 2.424920 1.445254 13 C 4.000767 2.870338 4.883449 1.409422 2.497733 14 C 2.847093 3.040427 5.862305 2.442615 3.834663 15 C 3.767846 3.929560 5.584692 2.916127 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316164 17 C 1.712778 6.225653 9.545143 5.027331 5.968512 18 C 2.547732 6.283743 8.836649 4.141416 5.495394 19 C 8.185857 11.530427 12.433127 8.066909 9.504889 20 C 3.980545 7.573195 9.575705 4.831142 6.284407 21 C 4.689027 8.672845 10.953683 6.185117 7.344652 22 C 6.064040 9.901533 11.777620 7.072149 8.287488 23 C 6.766773 10.173406 11.375287 6.857111 8.319878 24 C 6.303004 9.258991 10.055496 5.665711 7.401324 25 C 4.991266 7.934452 9.086665 4.519702 6.333495 26 C 5.212536 2.375383 3.627741 2.352383 2.869704 27 C 6.393412 3.626858 2.350610 2.642181 3.596459 28 C 7.550393 4.080994 1.347045 4.027776 4.537796 29 C 7.772225 3.622122 2.354021 4.941210 4.900572 30 C 6.839012 2.350311 3.611551 4.792171 4.388053 31 C 5.521166 1.361283 4.067239 3.678920 3.379329 32 H 8.287186 6.308311 5.978224 4.876678 3.123476 33 H 6.261982 2.781404 5.684703 4.652532 2.134586 34 H 4.176942 4.772646 5.737396 0.973540 3.421775 35 H 2.827726 2.316081 6.167300 3.358816 4.033116 36 H 2.444855 7.112507 10.621201 6.089027 6.869030 37 H 4.402770 8.686779 11.475995 6.703902 7.605721 38 H 6.756448 10.767655 12.835863 8.107757 9.165112 39 H 7.133431 9.701817 9.904215 5.828868 7.706025 40 H 4.942601 7.310855 8.057561 3.620671 5.761760 41 H 6.559472 4.515544 2.591270 2.246993 3.837710 42 H 8.803279 4.510668 2.595920 5.984756 5.857770 43 H 7.264570 2.562312 4.511242 5.760903 5.065350 44 H 3.722406 2.353768 6.364870 3.362122 2.057698 45 H 3.608889 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762673 5.517311 2.577103 5.221341 47 H 3.561552 4.510443 6.540255 3.914635 5.947736 48 H 4.657981 3.647271 4.821307 3.282497 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720895 0.000000 9 N 9.880389 12.119901 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952671 0.000000 11 C 2.215242 1.322381 5.802421 11.828412 2.082996 12 C 2.447473 3.601515 3.330018 10.004803 3.473956 13 C 3.207065 4.407287 2.986697 10.046595 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149657 10.342598 6.713839 16 C 4.969037 6.487229 1.306935 8.894886 6.191882 17 C 6.459072 8.140163 2.311142 7.761824 7.728995 18 C 5.744219 7.660535 1.378913 6.863047 7.061679 19 C 8.941320 11.189124 6.481599 1.169066 10.067383 20 C 6.237572 8.344117 2.458080 5.399326 7.546451 21 C 7.286039 9.360427 3.740118 4.834659 8.561280 22 C 8.038986 10.194137 4.881402 3.513952 9.270705 23 C 7.881972 10.123275 5.089519 2.593180 9.077241 24 C 6.922380 9.191467 4.239565 3.515749 8.125027 25 C 6.039195 8.263503 2.856004 4.837379 7.312748 26 C 3.643246 4.128039 4.446671 11.409490 4.248031 27 C 3.952119 4.385780 5.226629 11.642114 4.357476 28 C 4.918927 4.777873 6.574989 12.974512 5.004460 29 C 5.552610 4.951066 7.235638 14.029524 5.518919 30 C 5.332185 4.711063 6.699509 13.846437 5.424421 31 C 4.435200 4.291558 5.366327 12.599318 4.814528 32 H 2.100168 2.148739 6.885949 10.973620 1.081388 33 H 3.241929 2.153459 6.144770 12.585965 3.145405 34 H 3.443890 5.363325 2.010192 8.228216 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347313 9.004020 3.354551 7.716394 8.599026 37 H 7.700589 9.645743 4.088898 5.638207 8.961921 38 H 8.930876 11.043918 5.844187 3.493942 10.136589 39 H 7.083660 9.357103 4.875632 3.497669 8.213519 40 H 5.453531 7.657772 2.495828 5.652341 6.713967 41 H 3.856477 4.717919 4.988228 10.872140 4.372492 42 H 6.461342 5.622913 8.310417 15.045033 6.277033 43 H 6.113334 5.232335 7.451141 14.734227 6.123194 44 H 3.296974 3.924174 3.825356 10.739007 4.120956 45 H 2.625370 4.224163 2.732720 9.029417 3.830986 46 H 5.624529 7.047694 2.957846 9.607860 6.689420 47 H 6.661498 7.842824 3.453824 10.519040 7.715660 48 H 5.895607 6.772261 4.157421 11.301399 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100242 4.665220 4.790983 3.907863 4.701209 18 C 6.752526 4.300294 4.268137 3.664742 4.344841 19 C 10.824866 8.918115 8.954651 8.915427 9.236506 20 C 7.604731 5.292657 5.291704 4.925257 5.461588 21 C 8.635641 6.386920 6.566385 6.147952 6.742716 22 C 9.596798 7.465778 7.634573 7.344874 7.855234 23 C 9.653686 7.627997 7.656016 7.542655 7.914027 24 C 8.744916 6.740540 6.597704 6.588670 6.859724 25 C 7.683112 5.526190 5.331797 5.225052 5.556326 26 C 3.246000 2.521869 1.519405 2.531644 3.014472 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445683 4.741535 3.805401 4.755037 4.661644 29 C 4.505432 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385211 3.843009 4.429215 4.714281 31 C 3.284799 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666403 2.635005 1.925440 2.499081 3.044800 35 H 4.665940 2.759871 2.164427 1.094640 2.151881 36 H 7.970105 5.605939 5.843112 4.944191 5.711596 37 H 8.835373 6.575811 6.874483 6.320230 7.015886 38 H 10.448271 8.352274 8.609773 8.280079 8.829039 39 H 9.027957 7.177388 6.926031 7.062037 7.208178 40 H 7.096729 4.991549 4.581052 4.591884 4.798151 41 H 4.367041 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136786 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450630 44 H 2.659801 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168474 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424115 2.806148 24 C 5.537402 4.951560 3.761029 2.451353 2.425935 25 C 4.153571 3.775847 2.485083 3.716282 1.403406 26 C 3.852336 6.212164 5.755862 10.343489 6.781645 27 C 4.873577 7.236565 6.587199 10.638898 7.431944 28 C 6.124172 8.520643 7.937114 11.989096 8.813137 29 C 6.565298 8.951097 8.559978 13.004779 9.582454 30 C 5.851571 8.152257 7.944984 12.773383 9.095205 31 C 4.507566 6.787434 6.584072 11.507731 7.753432 32 H 7.057045 8.507901 7.740647 10.170748 8.059786 33 H 5.518748 7.246699 7.083315 11.545651 8.085259 34 H 2.499448 4.261478 3.254187 7.163655 3.862319 35 H 2.115330 4.248110 4.326680 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705003 2.725785 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672603 3.409497 39 H 6.178501 5.896209 4.631602 2.673853 3.409480 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337468 9.912354 7.000302 42 H 7.629593 10.017274 9.638269 14.034360 10.657041 43 H 6.491891 8.693151 8.630864 13.643549 9.852467 44 H 3.087393 4.704211 4.657571 9.628756 5.810783 45 H 2.635486 3.934283 3.485102 7.940282 4.364392 46 H 2.767035 4.827866 4.182984 8.539173 5.062355 47 H 2.709160 4.544885 4.408954 9.405556 5.572299 48 H 3.437284 5.731461 5.399259 10.211811 6.507886 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953352 6.729251 27 C 8.786543 9.710289 9.469292 8.228962 7.124395 28 C 10.167528 11.096464 10.839082 9.581546 8.497250 29 C 10.895242 11.921837 11.793654 10.595614 9.433061 30 C 10.339414 11.460216 11.492285 10.391082 9.145837 31 C 8.975846 10.115790 10.201886 9.148842 7.875295 32 H 9.038096 9.613049 9.299432 8.348149 7.687475 33 H 9.095381 10.151503 10.316430 9.440599 8.298581 34 H 5.222338 6.105610 5.921186 4.764073 3.572307 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142795 1.084555 41 H 8.376251 9.187213 8.812777 7.516662 6.511048 42 H 11.975128 12.993440 12.840455 11.623784 10.480672 43 H 11.045304 12.216956 12.334993 11.284167 10.008606 44 H 6.800201 7.975526 8.298648 7.513067 6.253813 45 H 5.387976 6.442663 6.650925 5.853931 4.671865 46 H 6.405684 7.389107 7.279684 6.133609 4.911912 47 H 6.747353 7.898610 8.070644 7.123006 5.823588 48 H 7.807941 8.906280 8.912273 7.802877 6.527029 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386708 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137271 5.033450 5.599908 6.218226 6.294828 33 H 3.331188 4.159323 4.558570 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940054 5.001686 4.064696 36 H 7.256383 8.307045 9.583871 9.977577 9.129076 37 H 8.385499 9.232229 10.594551 11.206642 10.528679 38 H 10.114413 10.744325 12.131001 12.924275 12.415009 39 H 8.172410 8.265989 9.571938 10.681427 10.616891 40 H 5.888072 6.165053 7.521653 8.513252 8.321522 41 H 2.148822 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367961 3.681517 4.792441 5.532291 5.331661 47 H 4.013161 4.697800 5.624836 5.984403 5.466740 48 H 2.673780 3.133152 3.901839 4.280966 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317580 5.221536 0.000000 35 H 2.806973 7.024716 4.436371 3.509413 0.000000 36 H 7.768307 9.359234 8.087265 5.301960 5.188678 37 H 9.148131 9.514216 9.191473 5.773450 6.829424 38 H 11.056752 10.465509 10.980445 7.143300 8.951946 39 H 9.446263 8.324584 9.793613 5.017470 8.071790 40 H 7.105985 7.098516 7.729708 2.723039 5.608295 41 H 3.368772 4.893386 4.849414 3.167185 4.476707 42 H 3.388084 6.892949 5.063733 6.928185 6.006460 43 H 2.136554 7.015329 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338789 7.413632 6.377344 2.599426 3.061066 47 H 4.487574 8.574617 6.704550 3.878336 2.513375 48 H 3.170201 7.589855 5.745141 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933409 10.244649 7.448322 5.499928 42 H 11.038926 12.289240 14.000288 11.671775 9.542826 43 H 9.615554 11.148969 13.137813 11.564775 9.231448 44 H 5.563124 6.821614 8.796151 8.043352 5.808980 45 H 4.830381 5.587908 7.306129 6.369218 4.284228 46 H 5.851983 6.835932 8.407981 6.369375 4.053431 47 H 5.453084 6.920831 8.816593 7.552851 5.192762 48 H 6.739349 8.086655 9.892513 8.071552 5.697260 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469728 7.181295 6.132354 1.771868 0.000000 46 H 3.478385 6.493979 6.183938 4.677959 4.361586 47 H 4.837102 6.901371 6.074939 4.793385 4.918253 48 H 3.442178 5.181588 4.690904 4.427829 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420622 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850724884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3038 1645. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1954 185. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000648 -0.000000366 0.000001522 2 9 -0.000001369 0.000000122 0.000001305 3 9 -0.000002723 0.000000767 -0.000000910 4 8 -0.000000470 0.000000186 -0.000000413 5 7 -0.000000443 0.000000087 -0.000000016 6 7 -0.000000245 0.000000166 -0.000000677 7 7 -0.000000971 0.000000342 -0.000000433 8 7 0.000000490 -0.000000122 0.000000194 9 7 0.000003553 -0.000000477 -0.000002047 10 6 -0.000000664 0.000000266 -0.000000920 11 6 -0.000000862 0.000000189 0.000000119 12 6 -0.000000283 -0.000000050 0.000000276 13 6 -0.000000616 0.000000132 0.000000157 14 6 -0.000000553 -0.000000033 0.000000784 15 6 -0.000000817 0.000000107 0.000000644 16 6 0.000000360 -0.000000237 0.000000797 17 6 0.000001349 -0.000000520 0.000001117 18 6 0.000001207 -0.000000286 0.000000316 19 6 0.000003033 -0.000000348 -0.000001800 20 6 0.000001699 -0.000000365 -0.000000045 21 6 0.000002495 -0.000000621 0.000000178 22 6 0.000003034 -0.000000627 -0.000000558 23 6 0.000002683 -0.000000427 -0.000001072 24 6 0.000002017 -0.000000297 -0.000001067 25 6 0.000001707 -0.000000310 -0.000000769 26 6 -0.000001388 0.000000259 0.000000201 27 6 -0.000001713 0.000000430 -0.000000339 28 6 -0.000002401 0.000000583 -0.000000355 29 6 -0.000002770 0.000000614 0.000000177 30 6 -0.000002367 0.000000403 0.000000756 31 6 -0.000001723 0.000000289 0.000000738 32 1 -0.000000554 0.000000349 -0.000001416 33 1 -0.000001163 0.000000172 0.000000555 34 1 -0.000000020 0.000000055 -0.000000408 35 1 -0.000000666 -0.000000048 0.000001216 36 1 0.000001825 -0.000000624 0.000001325 37 1 0.000002564 -0.000000658 0.000000515 38 1 0.000003407 -0.000000704 -0.000000411 39 1 0.000001849 -0.000000125 -0.000001761 40 1 0.000001042 -0.000000089 -0.000000892 41 1 -0.000001493 0.000000477 -0.000000808 42 1 -0.000003249 0.000000707 0.000000180 43 1 -0.000002610 0.000000402 0.000001195 44 1 -0.000000308 -0.000000056 0.000000855 45 1 0.000000277 -0.000000076 0.000000255 46 1 -0.000000697 0.000000144 0.000000133 47 1 -0.000000727 0.000000003 0.000000995 48 1 -0.000001374 0.000000212 0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003553 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000031 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 Trust test= 0.00D+00 RLast= 8.59D-06 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 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-6.75143108D-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= 1.66728369D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000318 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 3.29416 0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 -0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 -0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 -0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 0.00000 0.00000 0.00000 0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 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1.85637 A3 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 0.00000 0.00000 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2.09860 A59 2.08828 0.00000 0.00000 0.00000 0.00000 2.08829 A60 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 0.00000 0.00000 -0.00000 -0.00000 2.08014 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A67 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A68 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 A69 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 A74 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A78 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A79 2.12053 -0.00000 0.00000 0.00000 0.00000 2.12053 A80 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A81 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A82 2.05418 -0.00000 0.00000 -0.00000 -0.00000 2.05418 A83 2.15122 0.00000 0.00000 0.00000 0.00000 2.15122 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12077 -0.00000 0.00000 -0.00000 -0.00000 -3.12078 D5 1.21597 -0.00000 0.00000 0.00000 0.00000 1.21597 D6 -0.88240 0.00000 0.00000 0.00000 0.00000 -0.88239 D7 -2.97685 0.00000 0.00000 0.00000 0.00000 -2.97685 D8 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D9 3.04117 -0.00000 0.00000 -0.00000 -0.00000 3.04117 D10 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 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0.00000 0.00000 0.00000 -3.14095 D30 1.21866 0.00000 0.00000 0.00000 0.00000 1.21866 D31 -2.95184 -0.00000 0.00000 0.00000 0.00000 -2.95184 D32 -0.83302 -0.00000 0.00000 0.00000 0.00000 -0.83302 D33 -2.95926 0.00000 0.00000 0.00000 0.00000 -2.95926 D34 -0.84658 -0.00000 0.00000 0.00000 0.00000 -0.84658 D35 1.27224 -0.00000 0.00000 0.00000 0.00000 1.27224 D36 -0.87873 0.00000 0.00000 0.00000 0.00000 -0.87873 D37 1.23395 -0.00000 0.00000 0.00000 0.00000 1.23395 D38 -2.93041 0.00000 0.00000 0.00000 0.00000 -2.93041 D39 -0.99108 -0.00000 0.00000 0.00000 0.00000 -0.99108 D40 1.14850 -0.00000 0.00000 0.00000 0.00000 1.14850 D41 -3.07705 0.00000 0.00000 0.00000 0.00000 -3.07705 D42 -3.09853 0.00000 0.00000 0.00000 0.00000 -3.09852 D43 -0.95895 0.00000 0.00000 0.00000 0.00000 -0.95895 D44 1.09869 0.00000 0.00000 0.00000 0.00000 1.09869 D45 1.06549 0.00000 0.00000 0.00000 0.00000 1.06549 D46 -3.07812 0.00000 0.00000 0.00000 0.00000 -3.07812 D47 -1.02049 0.00000 0.00000 0.00000 0.00000 -1.02048 D48 0.01566 0.00000 0.00000 0.00000 0.00000 0.01566 D49 -3.09956 0.00000 0.00000 0.00000 0.00000 -3.09956 D50 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 D51 -1.01524 0.00000 0.00000 0.00000 0.00000 -1.01524 D52 -2.07864 0.00000 0.00000 0.00000 0.00000 -2.07864 D53 1.08932 0.00000 0.00000 0.00000 0.00000 1.08932 D54 1.02079 0.00000 0.00000 -0.00000 -0.00000 1.02079 D55 3.11785 0.00000 0.00000 -0.00000 -0.00000 3.11785 D56 -1.07039 0.00000 0.00000 -0.00000 -0.00000 -1.07039 D57 -1.11987 -0.00000 0.00000 -0.00000 -0.00000 -1.11987 D58 0.97719 -0.00000 0.00000 -0.00000 -0.00000 0.97719 D59 3.07214 -0.00000 0.00000 -0.00000 -0.00000 3.07214 D60 3.09148 -0.00000 0.00000 -0.00000 -0.00000 3.09148 D61 -1.09465 -0.00000 0.00000 -0.00000 -0.00000 -1.09465 D62 1.00030 -0.00000 0.00000 -0.00000 -0.00000 1.00030 D63 2.27946 0.00000 0.00000 0.00000 0.00000 2.27946 D64 -0.86686 0.00000 0.00000 0.00000 0.00000 -0.86686 D65 -1.85464 -0.00000 0.00000 0.00000 0.00000 -1.85464 D66 1.28222 -0.00000 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3.13860 D85 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D86 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D87 -3.12735 0.00000 0.00000 0.00000 0.00000 -3.12735 D88 0.00890 0.00000 0.00000 0.00000 0.00000 0.00890 D89 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D90 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D91 0.00416 0.00000 0.00000 -0.00000 -0.00000 0.00416 D92 -3.13587 -0.00000 0.00000 -0.00000 -0.00000 -3.13587 D93 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D98 -3.13541 -0.00000 0.00000 -0.00000 -0.00000 -3.13541 D99 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D100 0.00433 -0.00000 0.00000 -0.00000 -0.00000 0.00433 D101 -3.12288 -0.00000 0.00000 -0.00000 -0.00000 -3.12288 D102 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 D103 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D104 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D105 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D106 3.12246 0.00000 0.00000 0.00000 0.00000 3.12246 D107 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D109 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D112 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D113 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D114 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D115 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D116 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D118 3.13155 -0.00000 0.00000 -0.00000 -0.00000 3.13155 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 -0.00000 0.00000 -0.00000 -0.00000 3.11380 D122 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D123 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D124 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 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 0.000003 0.000004 YES Predicted change in Energy=-5.587744D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119139 6.732516 2 9 0 -1.803773 10.940495 2.996054 3 9 0 2.389827 9.349992 -0.061227 4 8 0 1.184743 8.320881 4.460772 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051875 5.318092 7 7 0 2.220248 12.969416 4.100026 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539810 3.964051 12.103402 10 6 0 3.003849 12.093692 4.783390 11 6 0 1.024063 12.419381 4.223707 12 6 0 0.045830 10.324106 5.215891 13 6 0 0.056654 9.131726 4.223250 14 6 0 -1.257234 8.303653 4.407636 15 6 0 -1.270194 7.079251 3.493594 16 6 0 -1.411892 7.883538 5.839436 17 6 0 -2.157584 7.392681 8.099640 18 6 0 -0.862688 7.023907 7.818929 19 6 0 2.790179 4.486668 11.374265 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238645 6.219874 10.101287 22 6 0 0.645794 5.601360 10.966849 23 6 0 1.875801 5.122806 10.486941 24 6 0 2.198797 5.276642 9.130310 25 6 0 1.304631 5.896006 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243579 9.251477 1.988596 28 6 0 1.342939 9.736414 0.693249 29 6 0 0.407535 10.602376 0.147271 30 6 0 -0.664470 10.996175 0.941097 31 6 0 -0.760945 10.509901 2.234352 32 1 0 4.070346 12.227338 4.902231 33 1 0 0.090702 12.798654 3.829358 34 1 0 1.032282 7.882794 5.316702 35 1 0 -2.099169 8.953714 4.149171 36 1 0 -2.714832 7.264420 9.016370 37 1 0 -1.179100 6.595646 10.492200 38 1 0 0.396906 5.487939 12.016531 39 1 0 3.148572 4.907455 8.758165 40 1 0 1.552448 6.009479 7.223282 41 1 0 1.997058 8.581105 2.381972 42 1 0 0.521069 10.960455 -0.869284 43 1 0 -1.421842 11.678354 0.572187 44 1 0 -0.907441 10.855144 5.170801 45 1 0 0.181782 9.945578 6.231837 46 1 0 -0.407542 6.442085 3.701686 47 1 0 -2.179266 6.492770 3.644794 48 1 0 -1.228693 7.381410 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806422 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390529 3.511872 5.527332 3.005355 0.000000 6 N 6.195252 4.786569 5.642125 3.102068 1.358620 7 N 7.521479 4.639829 5.517700 4.776116 2.198799 8 N 2.566949 5.242648 7.467060 2.832993 4.553548 9 N 9.351854 12.655766 13.353240 9.107036 10.522620 10 C 7.371355 5.257153 5.601360 4.200873 2.081944 11 C 6.333109 3.419195 5.444917 4.108494 1.349967 12 C 3.972751 2.954428 5.855868 2.424920 1.445254 13 C 4.000768 2.870338 4.883450 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767844 3.929562 5.584691 2.916126 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316164 17 C 1.712778 6.225653 9.545144 5.027332 5.968513 18 C 2.547732 6.283742 8.836650 4.141417 5.495394 19 C 8.185856 11.530425 12.433129 8.066908 9.504884 20 C 3.980545 7.573194 9.575706 4.831142 6.284405 21 C 4.689027 8.672844 10.953685 6.185118 7.344652 22 C 6.064040 9.901531 11.777622 7.072150 8.287486 23 C 6.766773 10.173405 11.375289 6.857111 8.319874 24 C 6.303004 9.258989 10.055497 5.665711 7.401319 25 C 4.991267 7.934451 9.086666 4.519701 6.333491 26 C 5.212536 2.375383 3.627741 2.352383 2.869705 27 C 6.393412 3.626858 2.350610 2.642181 3.596461 28 C 7.550393 4.080994 1.347045 4.027777 4.537798 29 C 7.772225 3.622122 2.354021 4.941210 4.900574 30 C 6.839013 2.350311 3.611551 4.792171 4.388054 31 C 5.521167 1.361283 4.067239 3.678920 3.379328 32 H 8.287189 6.308308 5.978226 4.876679 3.123476 33 H 6.261982 2.781400 5.684708 4.652533 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421776 35 H 2.827727 2.316082 6.167299 3.358816 4.033116 36 H 2.444855 7.112508 10.621202 6.089029 6.869032 37 H 4.402769 8.686779 11.475997 6.703903 7.605723 38 H 6.756448 10.767653 12.835865 8.107758 9.165111 39 H 7.133432 9.701815 9.904217 5.828867 7.706018 40 H 4.942602 7.310854 8.057562 3.620670 5.761755 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803279 4.510668 2.595920 5.984756 5.857771 43 H 7.264570 2.562312 4.511242 5.760903 5.065350 44 H 3.722407 2.353767 6.364871 3.362122 2.057698 45 H 3.608892 3.924612 6.695733 2.604274 2.064520 46 H 4.261738 4.762675 5.517310 2.577102 5.221341 47 H 3.561550 4.510445 6.540254 3.914635 5.947737 48 H 4.657980 3.647273 4.821306 3.282497 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880384 12.119895 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952666 0.000000 11 C 2.215242 1.322381 5.802420 11.828406 2.082995 12 C 2.447473 3.601515 3.330017 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046593 4.215799 14 C 4.649059 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873499 3.149658 10.342601 6.713840 16 C 4.969038 6.487229 1.306935 8.894886 6.191882 17 C 6.459075 8.140165 2.311142 7.761823 7.728998 18 C 5.744221 7.660535 1.378913 6.863047 7.061680 19 C 8.941316 11.189119 6.481599 1.169066 10.067379 20 C 6.237572 8.344116 2.458080 5.399325 7.546451 21 C 7.286040 9.360428 3.740119 4.834658 8.561282 22 C 8.038986 10.194136 4.881402 3.513951 9.270705 23 C 7.881969 10.123271 5.089519 2.593180 9.077238 24 C 6.922375 9.191462 4.239566 3.515749 8.125022 25 C 6.039191 8.263500 2.856004 4.837378 7.312745 26 C 3.643246 4.128040 4.446671 11.409489 4.248031 27 C 3.952120 4.385783 5.226629 11.642115 4.357478 28 C 4.918928 4.777876 6.574989 12.974513 5.004462 29 C 5.552610 4.951068 7.235638 14.029525 5.518919 30 C 5.332184 4.711063 6.699509 13.846436 5.424420 31 C 4.435199 4.291557 5.366327 12.599317 4.814526 32 H 2.100168 2.148738 6.885949 10.973615 1.081388 33 H 3.241929 2.153459 6.144768 12.585959 3.145405 34 H 3.443891 5.363327 2.010192 8.228216 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347316 9.004022 3.354551 7.716394 8.599029 37 H 7.700593 9.645745 4.088898 5.638206 8.961924 38 H 8.930876 11.043917 5.844187 3.493941 10.136590 39 H 7.083653 9.357096 4.875632 3.497669 8.213512 40 H 5.453526 7.657767 2.495828 5.652341 6.713962 41 H 3.856478 4.717923 4.988228 10.872141 4.372495 42 H 6.461342 5.622915 8.310417 15.045034 6.277033 43 H 6.113333 5.232333 7.451140 14.734225 6.123192 44 H 3.296974 3.924174 3.825354 10.739002 4.120956 45 H 2.625370 4.224163 2.732718 9.029412 3.830986 46 H 5.624529 7.047695 2.957847 9.607865 6.689420 47 H 6.661498 7.842824 3.453825 10.519044 7.715660 48 H 5.895607 6.772262 4.157421 11.301402 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100243 4.665222 4.790984 3.907863 4.701208 18 C 6.752525 4.300293 4.268137 3.664742 4.344841 19 C 10.824860 8.918111 8.954650 8.915427 9.236508 20 C 7.604730 5.292655 5.291704 4.925258 5.461590 21 C 8.635640 6.386920 6.566385 6.147953 6.742717 22 C 9.596795 7.465776 7.634573 7.344875 7.855235 23 C 9.653682 7.627994 7.656015 7.542655 7.914030 24 C 8.744911 6.740536 6.597703 6.588671 6.859727 25 C 7.683108 5.526187 5.331796 5.225053 5.556329 26 C 3.246001 2.521869 1.519405 2.531644 3.014471 27 C 3.883237 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741536 3.805401 4.755037 4.661643 29 C 4.505435 5.089123 4.347359 5.119208 5.140532 30 C 3.956285 4.385211 3.843009 4.429214 4.714281 31 C 3.284799 3.094347 2.554124 3.136399 3.689768 32 H 3.126838 4.462892 5.114055 6.634986 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044799 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970106 5.605941 5.843113 4.944191 5.711595 37 H 8.835374 6.575812 6.874484 6.320231 7.015886 38 H 10.448269 8.352273 8.609773 8.280079 8.829040 39 H 9.027950 7.177382 6.926029 7.062038 7.208182 40 H 7.096724 4.991545 4.581050 4.591885 4.798154 41 H 4.367044 3.856999 2.731054 3.843268 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450631 44 H 2.659800 1.092136 2.190320 2.686053 4.147528 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778790 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170568 1.092352 48 H 5.798581 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693982 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326917 5.207661 4.269871 1.424114 2.806147 24 C 5.537403 4.951560 3.761030 2.451352 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212165 5.755862 10.343488 6.781645 27 C 4.873577 7.236566 6.587200 10.638898 7.431945 28 C 6.124172 8.520644 7.937115 11.989097 8.813137 29 C 6.565298 8.951098 8.559979 13.004779 9.582454 30 C 5.851571 8.152258 7.944984 12.773382 9.095205 31 C 4.507566 6.787435 6.584072 11.507729 7.753432 32 H 7.057045 8.507905 7.740649 10.170744 8.059787 33 H 5.518747 7.246699 7.083313 11.545645 8.085256 34 H 2.499448 4.261479 3.254188 7.163655 3.862319 35 H 2.115330 4.248110 4.326680 9.801132 5.695620 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705003 2.725786 4.580502 2.163291 38 H 6.867834 5.049306 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409480 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905262 7.166947 6.337469 9.912355 7.000303 42 H 7.629592 10.017275 9.638269 14.034360 10.657042 43 H 6.491891 8.693151 8.630863 13.643547 9.852467 44 H 3.087392 4.704211 4.657570 9.628751 5.810781 45 H 2.635486 3.934286 3.485102 7.940277 4.364390 46 H 2.767035 4.827865 4.182985 8.539177 5.062357 47 H 2.709160 4.544883 4.408954 9.405559 5.572300 48 H 3.437284 5.731460 5.399260 10.211813 6.507888 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404365 0.000000 24 C 2.788119 2.426960 1.403011 0.000000 25 C 2.414357 2.788825 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786544 9.710290 9.469292 8.228962 7.124395 28 C 10.167529 11.096465 10.839083 9.581547 8.497251 29 C 10.895243 11.921837 11.793654 10.595614 9.433061 30 C 10.339414 11.460216 11.492284 10.391081 9.145836 31 C 8.975846 10.115790 10.201885 9.148842 7.875294 32 H 9.038098 9.613050 9.299429 8.348144 7.687472 33 H 9.095379 10.151500 10.316426 9.440594 8.298577 34 H 5.222339 6.105611 5.921186 4.764073 3.572307 35 H 6.809046 8.077985 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397384 2.142795 1.084555 41 H 8.376253 9.187214 8.812778 7.516663 6.511049 42 H 11.975129 12.993441 12.840455 11.623785 10.480673 43 H 11.045303 12.216955 12.334992 11.284167 10.008606 44 H 6.800200 7.975523 8.298644 7.513062 6.253809 45 H 5.387975 6.442661 6.650920 5.853926 4.671861 46 H 6.405685 7.389109 7.279687 6.133613 4.911916 47 H 6.747354 7.898612 8.070647 7.123010 5.823592 48 H 7.807942 8.906281 8.912275 7.802881 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137271 5.033451 5.599909 6.218225 6.294826 33 H 3.331190 4.159327 4.558573 4.299045 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991329 4.940053 5.001685 4.064696 36 H 7.256384 8.307046 9.583872 9.977577 9.129076 37 H 8.385500 9.232231 10.594553 11.206643 10.528679 38 H 10.114413 10.744326 12.131003 12.924276 12.415008 39 H 8.172409 8.265989 9.571939 10.681428 10.616890 40 H 5.888071 6.165053 7.521653 8.513252 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124075 5.460022 46 H 3.367960 3.681516 4.792440 5.532291 5.331661 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901838 4.280965 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317582 5.221536 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768307 9.359238 8.087265 5.301962 5.188678 37 H 9.148132 9.514221 9.191473 5.773452 6.829424 38 H 11.056751 10.465511 10.980442 7.143301 8.951946 39 H 9.446262 8.324577 9.793606 5.017469 8.071791 40 H 7.105984 7.098511 7.729704 2.723037 5.608295 41 H 3.368773 4.893388 4.849417 3.167186 4.476707 42 H 3.388084 6.892949 5.063737 6.928185 6.006459 43 H 2.136554 7.015326 3.761919 6.552818 4.547225 44 H 2.960302 5.170436 2.563784 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244076 46 H 4.338789 7.413632 6.377344 2.599425 3.061066 47 H 4.487574 8.574617 6.704550 3.878335 2.513375 48 H 3.170202 7.589855 5.745141 3.689988 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244651 7.448323 5.499929 42 H 11.038926 12.289241 14.000288 11.671776 9.542826 43 H 9.615554 11.148970 13.137812 11.564774 9.231447 44 H 5.563125 6.821614 8.796149 8.043347 5.808976 45 H 4.830383 5.587910 7.306128 6.369211 4.284222 46 H 5.851982 6.835932 8.407983 6.369381 4.053436 47 H 5.453082 6.920830 8.816593 7.552856 5.192767 48 H 6.739348 8.086655 9.892514 8.071557 5.697264 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469729 7.181296 6.132354 1.771868 0.000000 46 H 3.478383 6.493978 6.183938 4.677958 4.361586 47 H 4.837101 6.901371 6.074940 4.793385 4.918253 48 H 3.442177 5.181587 4.690905 4.427829 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850264082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000001 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2745. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3432 3357. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 116. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2521 1963. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000587 -0.000000394 0.000001535 2 9 -0.000001353 0.000000074 0.000001270 3 9 -0.000002740 0.000000756 -0.000000903 4 8 -0.000000467 0.000000164 -0.000000436 5 7 -0.000000453 0.000000112 -0.000000079 6 7 -0.000000261 0.000000197 -0.000000755 7 7 -0.000001032 0.000000265 -0.000000427 8 7 0.000000624 -0.000000173 0.000000241 9 7 0.000003537 -0.000000451 -0.000002094 10 6 -0.000000561 0.000000259 -0.000000866 11 6 -0.000000936 0.000000230 0.000000041 12 6 -0.000000256 0.000000028 0.000000390 13 6 -0.000000688 0.000000091 0.000000244 14 6 -0.000000451 0.000000026 0.000000727 15 6 -0.000000861 0.000000081 0.000000603 16 6 0.000000300 -0.000000210 0.000000807 17 6 0.000001400 -0.000000473 0.000001097 18 6 0.000001241 -0.000000353 0.000000397 19 6 0.000003329 -0.000000574 -0.000001462 20 6 0.000001731 -0.000000372 -0.000000124 21 6 0.000002386 -0.000000528 -0.000000004 22 6 0.000002803 -0.000000549 -0.000000428 23 6 0.000002656 -0.000000412 -0.000001154 24 6 0.000002069 -0.000000256 -0.000001344 25 6 0.000001514 -0.000000189 -0.000000797 26 6 -0.000001390 0.000000310 0.000000213 27 6 -0.000001741 0.000000453 -0.000000367 28 6 -0.000002382 0.000000612 -0.000000371 29 6 -0.000002732 0.000000585 0.000000204 30 6 -0.000002382 0.000000423 0.000000763 31 6 -0.000001749 0.000000278 0.000000769 32 1 -0.000000560 0.000000353 -0.000001390 33 1 -0.000001087 0.000000148 0.000000613 34 1 -0.000000016 0.000000083 -0.000000416 35 1 -0.000000666 -0.000000043 0.000001228 36 1 0.000001819 -0.000000623 0.000001332 37 1 0.000002600 -0.000000672 0.000000515 38 1 0.000003412 -0.000000717 -0.000000342 39 1 0.000001892 -0.000000155 -0.000001764 40 1 0.000001049 -0.000000100 -0.000000863 41 1 -0.000001490 0.000000451 -0.000000787 42 1 -0.000003251 0.000000707 0.000000171 43 1 -0.000002603 0.000000394 0.000001195 44 1 -0.000000327 -0.000000068 0.000000859 45 1 0.000000255 -0.000000107 0.000000198 46 1 -0.000000686 0.000000127 0.000000128 47 1 -0.000000715 0.000000005 0.000000991 48 1 -0.000001370 0.000000206 0.000000641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003537 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000022 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 Trust test= 0.00D+00 RLast= 7.83D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-3.63919392D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000237 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 -0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 -0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 -0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 0.00000 0.00000 0.00000 1.85637 A3 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A4 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A5 2.23989 0.00000 0.00000 0.00000 0.00000 2.23989 A6 1.77432 0.00000 0.00000 0.00000 0.00000 1.77432 A7 1.77875 0.00000 0.00000 0.00000 0.00000 1.77875 A8 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A9 2.02372 -0.00000 0.00000 -0.00000 -0.00000 2.02372 A10 2.11327 0.00000 0.00000 0.00000 0.00000 2.11327 A11 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A12 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A13 2.13561 0.00000 0.00000 -0.00000 -0.00000 2.13561 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96989 -0.00000 0.00000 -0.00000 -0.00000 1.96989 A16 1.87733 0.00000 0.00000 0.00000 0.00000 1.87733 A17 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A18 1.93196 0.00000 0.00000 -0.00000 -0.00000 1.93196 A19 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90473 A20 1.89171 -0.00000 0.00000 0.00000 0.00000 1.89171 A21 1.91760 -0.00000 0.00000 0.00000 0.00000 1.91760 A22 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A23 1.86419 -0.00000 0.00000 -0.00000 -0.00000 1.86419 A24 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A25 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A26 1.92639 0.00000 0.00000 0.00000 0.00000 1.92639 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A29 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A31 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A32 1.88849 0.00000 0.00000 -0.00000 -0.00000 1.88849 A33 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A34 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A35 1.93114 -0.00000 0.00000 -0.00000 -0.00000 1.93114 A36 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A37 1.89037 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A38 1.88908 -0.00000 0.00000 0.00000 0.00000 1.88908 A39 1.98707 0.00000 0.00000 0.00000 0.00000 1.98707 A40 2.13953 0.00000 0.00000 -0.00000 -0.00000 2.13953 A41 2.15658 -0.00000 0.00000 -0.00000 -0.00000 2.15658 A42 1.93218 -0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10245 -0.00000 0.00000 0.00000 0.00000 2.10245 A44 2.24841 0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A51 2.11139 0.00000 0.00000 0.00000 0.00000 2.11139 A52 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A53 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A55 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A56 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A57 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A59 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08829 A60 2.09317 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A61 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A62 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A63 2.11048 0.00000 0.00000 -0.00000 -0.00000 2.11048 A64 2.08014 -0.00000 0.00000 0.00000 0.00000 2.08014 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A67 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A68 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A69 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A77 2.12065 -0.00000 0.00000 -0.00000 -0.00000 2.12065 A78 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A79 2.12053 -0.00000 0.00000 -0.00000 -0.00000 2.12053 A80 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A81 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A82 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 A83 2.15122 -0.00000 0.00000 -0.00000 -0.00000 2.15122 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D3 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D4 -3.12078 0.00000 0.00000 0.00000 0.00000 -3.12077 D5 1.21597 0.00000 0.00000 -0.00000 -0.00000 1.21597 D6 -0.88239 -0.00000 0.00000 -0.00000 -0.00000 -0.88240 D7 -2.97685 -0.00000 0.00000 -0.00000 -0.00000 -2.97685 D8 0.01038 0.00000 0.00000 0.00000 0.00000 0.01038 D9 3.04117 0.00000 0.00000 0.00000 0.00000 3.04117 D10 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D11 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D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 -0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.455774D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119140 6.732517 2 9 0 -1.803775 10.940492 2.996051 3 9 0 2.389830 9.349994 -0.061224 4 8 0 1.184743 8.320883 4.460773 5 7 0 1.092980 11.284485 4.951489 6 7 0 2.380358 11.051877 5.318093 7 7 0 2.220247 12.969416 4.100024 8 7 0 -0.463667 7.306940 6.529714 9 7 0 3.539810 3.964046 12.103399 10 6 0 3.003848 12.093693 4.783391 11 6 0 1.024063 12.419382 4.223704 12 6 0 0.045829 10.324108 5.215891 13 6 0 0.056653 9.131727 4.223250 14 6 0 -1.257234 8.303653 4.407637 15 6 0 -1.270193 7.079250 3.493595 16 6 0 -1.411892 7.883538 5.839437 17 6 0 -2.157583 7.392683 8.099642 18 6 0 -0.862688 7.023908 7.818929 19 6 0 2.790178 4.486664 11.374263 20 6 0 0.071712 6.376193 8.740876 21 6 0 -0.238644 6.219875 10.101288 22 6 0 0.645796 5.601360 10.966849 23 6 0 1.875801 5.122803 10.486940 24 6 0 2.198796 5.276639 9.130308 25 6 0 1.304630 5.896005 8.273029 26 6 0 0.169396 9.633573 2.793554 27 6 0 1.243580 9.251478 1.988598 28 6 0 1.342941 9.736415 0.693251 29 6 0 0.407537 10.602375 0.147272 30 6 0 -0.664470 10.996173 0.941095 31 6 0 -0.760946 10.509899 2.234351 32 1 0 4.070345 12.227339 4.902233 33 1 0 0.090702 12.798654 3.829354 34 1 0 1.032282 7.882797 5.316704 35 1 0 -2.099169 8.953713 4.149172 36 1 0 -2.714830 7.264422 9.016372 37 1 0 -1.179098 6.595650 10.492202 38 1 0 0.396908 5.487940 12.016531 39 1 0 3.148570 4.907450 8.758162 40 1 0 1.552446 6.009477 7.223281 41 1 0 1.997060 8.581107 2.381975 42 1 0 0.521071 10.960454 -0.869284 43 1 0 -1.421843 11.678351 0.572184 44 1 0 -0.907443 10.855146 5.170799 45 1 0 0.181780 9.945580 6.231837 46 1 0 -0.407541 6.442085 3.701687 47 1 0 -2.179265 6.492770 3.644795 48 1 0 -1.228693 7.381410 2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806422 0.000000 3 F 8.691919 5.427978 0.000000 4 O 4.669828 4.235445 4.791635 0.000000 5 N 5.390529 3.511874 5.527330 3.005355 0.000000 6 N 6.195251 4.786571 5.642123 3.102067 1.358620 7 N 7.521479 4.639833 5.517696 4.776114 2.198799 8 N 2.566950 5.242648 7.467060 2.832993 4.553549 9 N 9.351854 12.655769 13.353238 9.107036 10.522624 10 C 7.371354 5.257157 5.601357 4.200872 2.081944 11 C 6.333109 3.419198 5.444913 4.108493 1.349967 12 C 3.972751 2.954429 5.855867 2.424920 1.445254 13 C 4.000768 2.870338 4.883449 1.409422 2.497733 14 C 2.847093 3.040427 5.862305 2.442615 3.834663 15 C 3.767845 3.929560 5.584692 2.916127 5.039250 16 C 1.743192 4.193254 7.170871 2.972288 4.316164 17 C 1.712778 6.225654 9.545143 5.027331 5.968513 18 C 2.547732 6.283743 8.836649 4.141416 5.495395 19 C 8.185857 11.530427 12.433127 8.066908 9.504888 20 C 3.980545 7.573195 9.575705 4.831142 6.284406 21 C 4.689027 8.672845 10.953683 6.185117 7.344653 22 C 6.064040 9.901533 11.777620 7.072149 8.287487 23 C 6.766773 10.173406 11.375286 6.857110 8.319877 24 C 6.303004 9.258991 10.055495 5.665711 7.401322 25 C 4.991266 7.934452 9.086665 4.519701 6.333494 26 C 5.212536 2.375383 3.627741 2.352383 2.869704 27 C 6.393412 3.626858 2.350610 2.642181 3.596459 28 C 7.550394 4.080994 1.347045 4.027776 4.537796 29 C 7.772226 3.622122 2.354021 4.941210 4.900572 30 C 6.839013 2.350311 3.611551 4.792171 4.388053 31 C 5.521167 1.361283 4.067239 3.678920 3.379329 32 H 8.287188 6.308311 5.978224 4.876678 3.123476 33 H 6.261984 2.781404 5.684703 4.652531 2.134586 34 H 4.176943 4.772646 5.737396 0.973540 3.421775 35 H 2.827727 2.316082 6.167300 3.358816 4.033116 36 H 2.444855 7.112508 10.621202 6.089028 6.869032 37 H 4.402770 8.686780 11.475995 6.703902 7.605722 38 H 6.756448 10.767655 12.835863 8.107757 9.165112 39 H 7.133431 9.701816 9.904215 5.828867 7.706023 40 H 4.942601 7.310855 8.057560 3.620670 5.761758 41 H 6.559473 4.515544 2.591270 2.246993 3.837709 42 H 8.803280 4.510668 2.595920 5.984756 5.857770 43 H 7.264571 2.562312 4.511242 5.760903 5.065351 44 H 3.722408 2.353768 6.364870 3.362122 2.057698 45 H 3.608891 3.924613 6.695732 2.604274 2.064520 46 H 4.261739 4.762673 5.517311 2.577103 5.221341 47 H 3.561551 4.510443 6.540255 3.914635 5.947737 48 H 4.657980 3.647270 4.821307 3.282498 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720894 0.000000 9 N 9.880387 12.119898 7.633396 0.000000 10 C 1.326660 1.359378 6.163303 10.952668 0.000000 11 C 2.215242 1.322381 5.802420 11.828410 2.082996 12 C 2.447473 3.601515 3.330018 10.004802 3.473956 13 C 3.207065 4.407287 2.986696 10.046594 4.215799 14 C 4.649058 5.827250 2.475156 10.053287 5.715104 15 C 5.695356 6.873498 3.149658 10.342599 6.713839 16 C 4.969038 6.487229 1.306935 8.894886 6.191882 17 C 6.459073 8.140165 2.311142 7.761824 7.728996 18 C 5.744220 7.660535 1.378913 6.863047 7.061679 19 C 8.941318 11.189122 6.481599 1.169066 10.067381 20 C 6.237572 8.344117 2.458080 5.399326 7.546450 21 C 7.286039 9.360428 3.740119 4.834659 8.561280 22 C 8.038986 10.194137 4.881402 3.513952 9.270705 23 C 7.881971 10.123273 5.089519 2.593180 9.077239 24 C 6.922378 9.191465 4.239566 3.515749 8.125025 25 C 6.039193 8.263502 2.856004 4.837378 7.312746 26 C 3.643246 4.128039 4.446671 11.409489 4.248031 27 C 3.952119 4.385780 5.226629 11.642114 4.357476 28 C 4.918927 4.777873 6.574989 12.974512 5.004460 29 C 5.552610 4.951066 7.235638 14.029524 5.518919 30 C 5.332185 4.711063 6.699509 13.846437 5.424421 31 C 4.435200 4.291558 5.366327 12.599318 4.814528 32 H 2.100168 2.148739 6.885948 10.973617 1.081388 33 H 3.241929 2.153459 6.144770 12.585963 3.145405 34 H 3.443890 5.363325 2.010191 8.228216 4.680079 35 H 5.082798 5.897935 3.324712 10.952835 6.025155 36 H 7.347314 9.004022 3.354551 7.716394 8.599027 37 H 7.700590 9.645744 4.088898 5.638207 8.961922 38 H 8.930876 11.043918 5.844187 3.493942 10.136589 39 H 7.083658 9.357100 4.875632 3.497669 8.213516 40 H 5.453529 7.657770 2.495828 5.652341 6.713965 41 H 3.856477 4.717919 4.988227 10.872139 4.372492 42 H 6.461342 5.622913 8.310417 15.045033 6.277033 43 H 6.113335 5.232335 7.451141 14.734226 6.123194 44 H 3.296974 3.924174 3.825356 10.739006 4.120956 45 H 2.625370 4.224163 2.732719 9.029416 3.830986 46 H 5.624529 7.047694 2.957847 9.607862 6.689419 47 H 6.661498 7.842824 3.453825 10.519041 7.715660 48 H 5.895607 6.772261 4.157421 11.301400 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857787 3.902219 2.550603 1.528006 0.000000 16 C 5.396142 2.910350 2.515285 1.500156 2.483934 17 C 7.100244 4.665222 4.790984 3.907863 4.701209 18 C 6.752526 4.300294 4.268137 3.664742 4.344841 19 C 10.824864 8.918114 8.954650 8.915427 9.236507 20 C 7.604731 5.292657 5.291704 4.925257 5.461589 21 C 8.635641 6.386921 6.566385 6.147953 6.742717 22 C 9.596797 7.465778 7.634573 7.344874 7.855234 23 C 9.653685 7.627996 7.656016 7.542655 7.914028 24 C 8.744915 6.740539 6.597704 6.588671 6.859725 25 C 7.683111 5.526189 5.331796 5.225052 5.556327 26 C 3.246000 2.521869 1.519405 2.531644 3.014471 27 C 3.883233 3.605629 2.533142 3.606132 3.647279 28 C 4.445683 4.741535 3.805401 4.755037 4.661644 29 C 4.505432 5.089122 4.347359 5.119209 5.140532 30 C 3.956284 4.385211 3.843009 4.429215 4.714280 31 C 3.284799 3.094347 2.554124 3.136399 3.689767 32 H 3.126838 4.462892 5.114055 6.634985 7.550392 33 H 1.081907 2.836878 3.688180 4.728253 5.888663 34 H 4.666403 2.635005 1.925440 2.499081 3.044800 35 H 4.665940 2.759871 2.164427 1.094640 2.151881 36 H 7.970106 5.605941 5.843112 4.944191 5.711596 37 H 8.835374 6.575812 6.874483 6.320230 7.015887 38 H 10.448271 8.352275 8.609773 8.280079 8.829040 39 H 9.027954 7.177386 6.926030 7.062038 7.208180 40 H 7.096727 4.991548 4.581051 4.591884 4.798152 41 H 4.367041 3.856998 2.731054 3.843269 3.763803 42 H 5.321653 6.136786 5.430822 6.169834 6.107952 43 H 4.457037 5.054903 4.690579 5.111397 5.450630 44 H 2.659800 1.092136 2.190320 2.686054 4.147528 45 H 3.295714 1.092663 2.170814 2.845064 4.221616 46 H 6.168474 4.191474 2.778791 2.164666 1.092452 47 H 6.761743 4.700908 3.506855 2.170569 1.092352 48 H 5.798580 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735015 6.606696 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230261 0.000000 21 C 4.723099 3.010713 2.499012 3.714600 1.404093 22 C 5.977690 4.391885 3.769425 2.450900 2.425881 23 C 6.326916 5.207661 4.269871 1.424114 2.806148 24 C 5.537402 4.951560 3.761030 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716282 1.403406 26 C 3.852337 6.212164 5.755862 10.343489 6.781645 27 C 4.873577 7.236565 6.587199 10.638897 7.431944 28 C 6.124172 8.520644 7.937114 11.989095 8.813136 29 C 6.565298 8.951098 8.559978 13.004778 9.582454 30 C 5.851571 8.152258 7.944985 12.773383 9.095205 31 C 4.507566 6.787435 6.584072 11.507730 7.753432 32 H 7.057045 8.507902 7.740647 10.170745 8.059786 33 H 5.518749 7.246700 7.083315 11.545649 8.085259 34 H 2.499448 4.261478 3.254187 7.163655 3.862318 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601569 2.937630 37 H 4.833329 2.705003 2.725785 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672602 3.409496 39 H 6.178501 5.896210 4.631602 2.673853 3.409480 40 H 3.770203 4.055315 2.686399 4.591470 2.151778 41 H 4.905262 7.166946 6.337467 9.912353 7.000302 42 H 7.629593 10.017275 9.638269 14.034360 10.657041 43 H 6.491892 8.693151 8.630864 13.643548 9.852467 44 H 3.087393 4.704212 4.657572 9.628755 5.810783 45 H 2.635486 3.934285 3.485103 7.940281 4.364391 46 H 2.767035 4.827866 4.182985 8.539175 5.062356 47 H 2.709160 4.544884 4.408954 9.405557 5.572300 48 H 3.437284 5.731460 5.399260 10.211812 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426960 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126251 9.080036 7.953351 6.729251 27 C 8.786543 9.710289 9.469291 8.228961 7.124394 28 C 10.167528 11.096464 10.839082 9.581546 8.497249 29 C 10.895242 11.921837 11.793653 10.595613 9.433061 30 C 10.339414 11.460216 11.492285 10.391081 9.145836 31 C 8.975846 10.115791 10.201886 9.148842 7.875294 32 H 9.038096 9.613049 9.299430 8.348146 7.687473 33 H 9.095381 10.151503 10.316429 9.440598 8.298580 34 H 5.222338 6.105610 5.921185 4.764073 3.572307 35 H 6.809046 8.077984 8.404973 7.536915 6.159677 36 H 2.898210 4.226576 5.274751 5.301696 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157542 1.084833 2.147722 40 H 3.396351 3.873355 3.397385 2.142795 1.084555 41 H 8.376251 9.187212 8.812776 7.516662 6.511048 42 H 11.975128 12.993440 12.840455 11.623784 10.480672 43 H 11.045304 12.216956 12.334993 11.284167 10.008606 44 H 6.800202 7.975526 8.298647 7.513066 6.253813 45 H 5.387976 6.442663 6.650924 5.853930 4.671865 46 H 6.405685 7.389108 7.279685 6.133611 4.911914 47 H 6.747353 7.898611 8.070645 7.123008 5.823590 48 H 7.807941 8.906281 8.912274 7.802879 6.527031 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720222 2.393700 1.385019 32 H 5.137271 5.033450 5.599908 6.218226 6.294828 33 H 3.331188 4.159323 4.558569 4.299041 3.487300 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728790 3.991330 4.940054 5.001686 4.064697 36 H 7.256384 8.307046 9.583872 9.977577 9.129076 37 H 8.385499 9.232230 10.594552 11.206643 10.528679 38 H 10.114413 10.744325 12.131001 12.924275 12.415009 39 H 8.172409 8.265989 9.571938 10.681427 10.616890 40 H 5.888071 6.165052 7.521652 8.513251 8.321521 41 H 2.148823 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873037 3.380799 2.164464 1.084009 44 H 2.881513 4.162338 5.134611 5.198932 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367960 3.681516 4.792440 5.532290 5.331660 47 H 4.013161 4.697800 5.624836 5.984403 5.466739 48 H 2.673780 3.133152 3.901839 4.280966 3.955184 31 32 33 34 35 31 C 0.000000 32 H 5.780014 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429248 5.317580 5.221536 0.000000 35 H 2.806973 7.024716 4.436371 3.509413 0.000000 36 H 7.768308 9.359235 8.087267 5.301961 5.188678 37 H 9.148131 9.514217 9.191474 5.773451 6.829423 38 H 11.056752 10.465509 10.980445 7.143300 8.951946 39 H 9.446262 8.324580 9.793611 5.017470 8.071791 40 H 7.105984 7.098513 7.729707 2.723038 5.608295 41 H 3.368773 4.893386 4.849414 3.167185 4.476708 42 H 3.388084 6.892949 5.063733 6.928185 6.006460 43 H 2.136554 7.015329 3.761918 6.552818 4.547226 44 H 2.960302 5.170436 2.563785 3.552278 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244075 46 H 4.338789 7.413632 6.377344 2.599427 3.061066 47 H 4.487574 8.574617 6.704550 3.878336 2.513375 48 H 3.170201 7.589855 5.745140 3.689989 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958388 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243227 8.933409 10.244649 7.448321 5.499927 42 H 11.038926 12.289241 14.000288 11.671775 9.542825 43 H 9.615555 11.148970 13.137813 11.564775 9.231447 44 H 5.563126 6.821615 8.796151 8.043351 5.808979 45 H 4.830382 5.587909 7.306129 6.369217 4.284227 46 H 5.851982 6.835932 8.407982 6.369377 4.053433 47 H 5.453083 6.920830 8.816593 7.552853 5.192764 48 H 6.739348 8.086655 9.892514 8.071554 5.697261 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624384 6.207604 4.699951 0.000000 45 H 4.469728 7.181295 6.132354 1.771868 0.000000 46 H 3.478384 6.493978 6.183937 4.677959 4.361586 47 H 4.837102 6.901371 6.074939 4.793385 4.918254 48 H 3.442179 5.181587 4.690903 4.427828 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850478894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3492 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2931 2728. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000688 -0.000000366 0.000001469 2 9 -0.000001439 0.000000148 0.000001350 3 9 -0.000002750 0.000000778 -0.000000892 4 8 -0.000000461 0.000000184 -0.000000437 5 7 -0.000000477 0.000000113 -0.000000055 6 7 -0.000000304 0.000000156 -0.000000687 7 7 -0.000000969 0.000000318 -0.000000422 8 7 0.000000680 -0.000000268 0.000000422 9 7 0.000003569 -0.000000485 -0.000002040 10 6 -0.000000621 0.000000317 -0.000000937 11 6 -0.000000860 0.000000120 0.000000161 12 6 -0.000000233 0.000000015 0.000000275 13 6 -0.000000582 0.000000127 0.000000165 14 6 -0.000000515 -0.000000029 0.000000723 15 6 -0.000000827 0.000000097 0.000000627 16 6 0.000000022 -0.000000078 0.000000692 17 6 0.000001355 -0.000000481 0.000001013 18 6 0.000001407 -0.000000422 0.000000510 19 6 0.000003402 -0.000000613 -0.000001417 20 6 0.000001823 -0.000000402 -0.000000117 21 6 0.000002421 -0.000000510 -0.000000163 22 6 0.000002677 -0.000000491 -0.000000396 23 6 0.000002633 -0.000000367 -0.000001242 24 6 0.000002008 -0.000000185 -0.000001538 25 6 0.000001440 -0.000000203 -0.000000683 26 6 -0.000001353 0.000000236 0.000000185 27 6 -0.000001728 0.000000457 -0.000000381 28 6 -0.000002438 0.000000593 -0.000000322 29 6 -0.000002717 0.000000574 0.000000197 30 6 -0.000002354 0.000000415 0.000000712 31 6 -0.000001656 0.000000243 0.000000717 32 1 -0.000000554 0.000000346 -0.000001414 33 1 -0.000001151 0.000000171 0.000000560 34 1 -0.000000033 0.000000064 -0.000000402 35 1 -0.000000674 -0.000000045 0.000001225 36 1 0.000001807 -0.000000629 0.000001359 37 1 0.000002589 -0.000000679 0.000000546 38 1 0.000003422 -0.000000738 -0.000000291 39 1 0.000001928 -0.000000170 -0.000001730 40 1 0.000001057 -0.000000113 -0.000000818 41 1 -0.000001507 0.000000484 -0.000000809 42 1 -0.000003256 0.000000707 0.000000189 43 1 -0.000002621 0.000000408 0.000001198 44 1 -0.000000325 -0.000000060 0.000000856 45 1 0.000000270 -0.000000098 0.000000274 46 1 -0.000000684 0.000000139 0.000000139 47 1 -0.000000732 0.000000003 0.000001001 48 1 -0.000001373 0.000000216 0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003569 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000039 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 Trust test= 0.00D+00 RLast= 6.37D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-9.77978393D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000286 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 3.29416 -0.00000 0.00000 -0.00000 -0.00000 3.29416 R2 3.23668 0.00000 0.00000 0.00000 0.00000 3.23668 R3 2.57245 0.00000 0.00000 0.00000 0.00000 2.57245 R4 2.54555 -0.00000 0.00000 -0.00000 -0.00000 2.54555 R5 2.66342 -0.00000 0.00000 -0.00000 -0.00000 2.66342 R6 1.83972 0.00000 0.00000 0.00000 0.00000 1.83972 R7 2.56742 -0.00000 0.00000 0.00000 0.00000 2.56742 R8 2.55107 -0.00000 0.00000 -0.00000 -0.00000 2.55107 R9 2.73113 -0.00000 0.00000 -0.00000 -0.00000 2.73113 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46975 0.00000 0.00000 0.00000 0.00000 2.46975 R14 2.60577 -0.00000 0.00000 -0.00000 -0.00000 2.60577 R15 2.20921 0.00000 0.00000 -0.00000 -0.00000 2.20921 R16 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93195 0.00000 0.00000 -0.00000 -0.00000 2.93195 R19 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95548 0.00000 0.00000 0.00000 0.00000 2.95548 R22 2.87126 0.00000 0.00000 -0.00000 -0.00000 2.87126 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R25 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00000 0.00000 0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 -0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 0.00000 0.00000 0.00000 0.00000 2.69119 R33 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R34 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R37 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63738 -0.00000 0.00000 -0.00000 -0.00000 2.63738 R44 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R45 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R46 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R47 2.62050 -0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A1 1.55961 0.00000 0.00000 -0.00000 -0.00000 1.55961 A2 1.85637 -0.00000 0.00000 -0.00000 -0.00000 1.85637 A3 1.91535 -0.00000 0.00000 0.00000 0.00000 1.91535 A4 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A5 2.23989 -0.00000 0.00000 -0.00000 -0.00000 2.23989 A6 1.77432 -0.00000 0.00000 -0.00000 -0.00000 1.77432 A7 1.77875 -0.00000 0.00000 -0.00000 -0.00000 1.77875 A8 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A9 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A10 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11327 A11 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A12 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A13 2.13561 -0.00000 0.00000 0.00000 0.00000 2.13561 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96989 0.00000 0.00000 0.00000 0.00000 1.96989 A16 1.87733 -0.00000 0.00000 -0.00000 -0.00000 1.87733 A17 1.88615 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A18 1.93196 -0.00000 0.00000 0.00000 0.00000 1.93196 A19 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A20 1.89171 0.00000 0.00000 -0.00000 -0.00000 1.89171 A21 1.91760 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.538073D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119139 6.732516 2 9 0 -1.803773 10.940495 2.996055 3 9 0 2.389826 9.349993 -0.061228 4 8 0 1.184743 8.320881 4.460771 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051874 5.318092 7 7 0 2.220248 12.969415 4.100027 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539810 3.964052 12.103403 10 6 0 3.003849 12.093692 4.783390 11 6 0 1.024063 12.419381 4.223707 12 6 0 0.045831 10.324105 5.215891 13 6 0 0.056654 9.131726 4.223249 14 6 0 -1.257234 8.303653 4.407636 15 6 0 -1.270193 7.079250 3.493594 16 6 0 -1.411892 7.883537 5.839436 17 6 0 -2.157584 7.392681 8.099640 18 6 0 -0.862688 7.023907 7.818928 19 6 0 2.790179 4.486668 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219874 10.101287 22 6 0 0.645794 5.601360 10.966850 23 6 0 1.875801 5.122806 10.486942 24 6 0 2.198797 5.276643 9.130310 25 6 0 1.304630 5.896007 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251477 1.988596 28 6 0 1.342938 9.736415 0.693249 29 6 0 0.407535 10.602377 0.147272 30 6 0 -0.664470 10.996176 0.941097 31 6 0 -0.760945 10.509901 2.234352 32 1 0 4.070346 12.227337 4.902230 33 1 0 0.090702 12.798654 3.829359 34 1 0 1.032283 7.882794 5.316701 35 1 0 -2.099168 8.953713 4.149171 36 1 0 -2.714832 7.264421 9.016370 37 1 0 -1.179101 6.595646 10.492200 38 1 0 0.396905 5.487939 12.016531 39 1 0 3.148572 4.907456 8.758165 40 1 0 1.552448 6.009479 7.223282 41 1 0 1.997058 8.581104 2.381971 42 1 0 0.521068 10.960456 -0.869284 43 1 0 -1.421843 11.678355 0.572187 44 1 0 -0.907441 10.855143 5.170802 45 1 0 0.181783 9.945577 6.231837 46 1 0 -0.407541 6.442084 3.701686 47 1 0 -2.179266 6.492770 3.644794 48 1 0 -1.228692 7.381410 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806421 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669829 4.235446 4.791636 0.000000 5 N 5.390529 3.511871 5.527332 3.005356 0.000000 6 N 6.195252 4.786568 5.642124 3.102068 1.358620 7 N 7.521478 4.639829 5.517700 4.776116 2.198799 8 N 2.566950 5.242648 7.467061 2.832994 4.553548 9 N 9.351855 12.655767 13.353242 9.107037 10.522620 10 C 7.371355 5.257153 5.601360 4.200873 2.081944 11 C 6.333108 3.419195 5.444917 4.108494 1.349967 12 C 3.972751 2.954428 5.855868 2.424920 1.445254 13 C 4.000768 2.870338 4.883449 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767844 3.929563 5.584691 2.916126 5.039250 16 C 1.743192 4.193254 7.170871 2.972289 4.316164 17 C 1.712778 6.225652 9.545144 5.027332 5.968513 18 C 2.547732 6.283742 8.836650 4.141417 5.495394 19 C 8.185857 11.530425 12.433131 8.066909 9.504884 20 C 3.980545 7.573193 9.575707 4.831143 6.284405 21 C 4.689027 8.672843 10.953685 6.185118 7.344652 22 C 6.064040 9.901531 11.777623 7.072151 8.287486 23 C 6.766773 10.173404 11.375289 6.857111 8.319873 24 C 6.303004 9.258988 10.055498 5.665711 7.401318 25 C 4.991266 7.934450 9.086667 4.519701 6.333490 26 C 5.212536 2.375383 3.627741 2.352383 2.869705 27 C 6.393412 3.626859 2.350610 2.642181 3.596461 28 C 7.550393 4.080994 1.347045 4.027777 4.537798 29 C 7.772224 3.622122 2.354021 4.941210 4.900573 30 C 6.839012 2.350311 3.611551 4.792171 4.388053 31 C 5.521166 1.361283 4.067239 3.678920 3.379328 32 H 8.287189 6.308308 5.978225 4.876679 3.123476 33 H 6.261981 2.781400 5.684708 4.652533 2.134586 34 H 4.176943 4.772645 5.737396 0.973540 3.421776 35 H 2.827727 2.316082 6.167298 3.358816 4.033116 36 H 2.444855 7.112506 10.621202 6.089029 6.869032 37 H 4.402769 8.686779 11.475997 6.703904 7.605723 38 H 6.756448 10.767653 12.835866 8.107759 9.165111 39 H 7.133432 9.701814 9.904218 5.828867 7.706017 40 H 4.942602 7.310854 8.057563 3.620670 5.761754 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803278 4.510668 2.595920 5.984756 5.857771 43 H 7.264569 2.562312 4.511242 5.760903 5.065350 44 H 3.722406 2.353767 6.364871 3.362122 2.057698 45 H 3.608892 3.924612 6.695733 2.604273 2.064520 46 H 4.261738 4.762675 5.517311 2.577102 5.221341 47 H 3.561550 4.510445 6.540254 3.914634 5.947737 48 H 4.657980 3.647274 4.821305 3.282497 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856034 6.720894 0.000000 9 N 9.880385 12.119895 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952666 0.000000 11 C 2.215242 1.322381 5.802419 11.828406 2.082995 12 C 2.447473 3.601515 3.330016 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046594 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695356 6.873499 3.149658 10.342601 6.713840 16 C 4.969038 6.487229 1.306935 8.894887 6.191882 17 C 6.459075 8.140165 2.311142 7.761824 7.728998 18 C 5.744221 7.660535 1.378913 6.863048 7.061680 19 C 8.941316 11.189119 6.481600 1.169066 10.067379 20 C 6.237572 8.344116 2.458080 5.399326 7.546451 21 C 7.286040 9.360427 3.740118 4.834659 8.561282 22 C 8.038986 10.194136 4.881402 3.513952 9.270705 23 C 7.881969 10.123270 5.089519 2.593180 9.077238 24 C 6.922375 9.191461 4.239566 3.515750 8.125022 25 C 6.039191 8.263499 2.856004 4.837379 7.312744 26 C 3.643246 4.128040 4.446671 11.409490 4.248030 27 C 3.952119 4.385783 5.226630 11.642116 4.357478 28 C 4.918928 4.777876 6.574990 12.974515 5.004461 29 C 5.552609 4.951068 7.235639 14.029526 5.518919 30 C 5.332184 4.711063 6.699509 13.846437 5.424419 31 C 4.435198 4.291557 5.366327 12.599318 4.814526 32 H 2.100168 2.148738 6.885949 10.973616 1.081388 33 H 3.241929 2.153459 6.144768 12.585958 3.145405 34 H 3.443891 5.363327 2.010192 8.228217 4.680081 35 H 5.082798 5.897935 3.324712 10.952836 6.025155 36 H 7.347316 9.004022 3.354551 7.716395 8.599029 37 H 7.700593 9.645745 4.088898 5.638207 8.961925 38 H 8.930877 11.043918 5.844187 3.493941 10.136590 39 H 7.083652 9.357095 4.875632 3.497670 8.213512 40 H 5.453525 7.657767 2.495828 5.652342 6.713962 41 H 3.856478 4.717923 4.988229 10.872143 4.372495 42 H 6.461342 5.622915 8.310418 15.045035 6.277033 43 H 6.113333 5.232333 7.451140 14.734226 6.123192 44 H 3.296974 3.924174 3.825354 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029412 3.830986 46 H 5.624529 7.047695 2.957847 9.607865 6.689420 47 H 6.661498 7.842824 3.453825 10.519045 7.715660 48 H 5.895607 6.772262 4.157421 11.301403 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100242 4.665221 4.790984 3.907863 4.701208 18 C 6.752525 4.300293 4.268137 3.664742 4.344841 19 C 10.824860 8.918111 8.954650 8.915428 9.236509 20 C 7.604729 5.292655 5.291704 4.925257 5.461589 21 C 8.635640 6.386919 6.566385 6.147952 6.742716 22 C 9.596795 7.465775 7.634573 7.344875 7.855235 23 C 9.653681 7.627993 7.656015 7.542655 7.914029 24 C 8.744910 6.740535 6.597703 6.588671 6.859727 25 C 7.683108 5.526186 5.331795 5.225053 5.556329 26 C 3.246002 2.521869 1.519405 2.531644 3.014472 27 C 3.883237 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741536 3.805401 4.755036 4.661643 29 C 4.505435 5.089123 4.347359 5.119208 5.140532 30 C 3.956285 4.385211 3.843009 4.429214 4.714281 31 C 3.284798 3.094347 2.554124 3.136399 3.689769 32 H 3.126838 4.462892 5.114055 6.634986 7.550392 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044798 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970105 5.605940 5.843113 4.944191 5.711595 37 H 8.835374 6.575812 6.874484 6.320230 7.015886 38 H 10.448269 8.352273 8.609773 8.280079 8.829040 39 H 9.027949 7.177381 6.926029 7.062038 7.208182 40 H 7.096723 4.991544 4.581050 4.591885 4.798154 41 H 4.367044 3.856999 2.731054 3.843268 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107952 43 H 4.457036 5.054903 4.690579 5.111397 5.450631 44 H 2.659800 1.092136 2.190320 2.686053 4.147528 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778791 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170568 1.092352 48 H 5.798582 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735016 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010713 2.499012 3.714601 1.404093 22 C 5.977690 4.391884 3.769425 2.450901 2.425881 23 C 6.326917 5.207661 4.269871 1.424115 2.806147 24 C 5.537402 4.951560 3.761029 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716283 1.403406 26 C 3.852336 6.212164 5.755862 10.343489 6.781645 27 C 4.873577 7.236566 6.587200 10.638900 7.431945 28 C 6.124172 8.520644 7.937115 11.989098 8.813138 29 C 6.565298 8.951097 8.559979 13.004780 9.582455 30 C 5.851571 8.152257 7.944984 12.773383 9.095205 31 C 4.507566 6.787434 6.584072 11.507730 7.753432 32 H 7.057046 8.507905 7.740649 10.170744 8.059787 33 H 5.518747 7.246698 7.083313 11.545645 8.085256 34 H 2.499448 4.261479 3.254188 7.163656 3.862320 35 H 2.115330 4.248110 4.326680 9.801133 5.695620 36 H 3.489107 1.080449 2.218592 6.601570 2.937630 37 H 4.833329 2.705002 2.725785 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672603 3.409497 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591471 2.151778 41 H 4.905263 7.166947 6.337469 9.912357 7.000304 42 H 7.629592 10.017274 9.638269 14.034362 10.657042 43 H 6.491891 8.693150 8.630863 13.643548 9.852466 44 H 3.087391 4.704210 4.657569 9.628751 5.810780 45 H 2.635486 3.934285 3.485102 7.940276 4.364389 46 H 2.767035 4.827865 4.182984 8.539177 5.062356 47 H 2.709160 4.544883 4.408954 9.405560 5.572300 48 H 3.437284 5.731460 5.399260 10.211814 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426961 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126252 9.080036 7.953351 6.729251 27 C 8.786545 9.710290 9.469293 8.228963 7.124396 28 C 10.167529 11.096466 10.839084 9.581547 8.497251 29 C 10.895243 11.921837 11.793654 10.595614 9.433061 30 C 10.339413 11.460216 11.492284 10.391081 9.145836 31 C 8.975845 10.115790 10.201885 9.148841 7.875294 32 H 9.038099 9.613051 9.299430 8.348144 7.687472 33 H 9.095378 10.151499 10.316425 9.440593 8.298576 34 H 5.222339 6.105612 5.921186 4.764073 3.572307 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873355 3.397384 2.142795 1.084555 41 H 8.376253 9.187215 8.812779 7.516664 6.511050 42 H 11.975129 12.993441 12.840456 11.623785 10.480673 43 H 11.045303 12.216955 12.334992 11.284166 10.008605 44 H 6.800198 7.975522 8.298642 7.513061 6.253808 45 H 5.387974 6.442660 6.650919 5.853924 4.671859 46 H 6.405684 7.389109 7.279686 6.133613 4.911915 47 H 6.747353 7.898612 8.070647 7.123010 5.823592 48 H 7.807941 8.906281 8.912275 7.802880 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386708 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137271 5.033451 5.599908 6.218225 6.294826 33 H 3.331190 4.159327 4.558574 4.299045 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728789 3.991328 4.940052 5.001685 4.064695 36 H 7.256383 8.307046 9.583872 9.977576 9.129075 37 H 8.385500 9.232231 10.594553 11.206643 10.528679 38 H 10.114414 10.744327 12.131003 12.924276 12.415009 39 H 8.172409 8.265990 9.571940 10.681428 10.616890 40 H 5.888071 6.165054 7.521653 8.513252 8.321521 41 H 2.148822 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367961 3.681516 4.792441 5.532292 5.331662 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901838 4.280966 3.955185 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429247 5.317582 5.221536 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768307 9.359238 8.087264 5.301962 5.188678 37 H 9.148131 9.514221 9.191472 5.773453 6.829424 38 H 11.056751 10.465512 10.980442 7.143302 8.951946 39 H 9.446261 8.324576 9.793606 5.017469 8.071791 40 H 7.105984 7.098510 7.729703 2.723037 5.608295 41 H 3.368772 4.893388 4.849418 3.167186 4.476707 42 H 3.388084 6.892948 5.063737 6.928185 6.006458 43 H 2.136554 7.015326 3.761918 6.552818 4.547225 44 H 2.960302 5.170436 2.563784 3.552277 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244076 46 H 4.338790 7.413632 6.377345 2.599425 3.061066 47 H 4.487575 8.574617 6.704550 3.878335 2.513375 48 H 3.170203 7.589855 5.745142 3.689988 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958389 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244652 7.448324 5.499929 42 H 11.038925 12.289241 14.000289 11.671776 9.542826 43 H 9.615553 11.148969 13.137812 11.564774 9.231447 44 H 5.563124 6.821613 8.796148 8.043345 5.808975 45 H 4.830383 5.587910 7.306127 6.369210 4.284221 46 H 5.851982 6.835932 8.407983 6.369380 4.053436 47 H 5.453082 6.920829 8.816594 7.552856 5.192767 48 H 6.739348 8.086654 9.892514 8.071556 5.697263 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469729 7.181296 6.132354 1.771868 0.000000 46 H 3.478384 6.493979 6.183939 4.677958 4.361585 47 H 4.837101 6.901371 6.074940 4.793385 4.918253 48 H 3.442176 5.181587 4.690906 4.427829 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5850261593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14990.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2623 434. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2844 838. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 3 cycles NFock= 3 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 0.000000658 -0.000000426 0.000001541 2 9 -0.000001339 0.000000064 0.000001257 3 9 -0.000002727 0.000000747 -0.000000914 4 8 -0.000000479 0.000000159 -0.000000425 5 7 -0.000000448 0.000000113 -0.000000082 6 7 -0.000000277 0.000000198 -0.000000752 7 7 -0.000001043 0.000000269 -0.000000426 8 7 0.000000639 -0.000000140 0.000000150 9 7 0.000003621 -0.000000514 -0.000002011 10 6 -0.000000541 0.000000258 -0.000000868 11 6 -0.000000945 0.000000222 0.000000038 12 6 -0.000000264 0.000000031 0.000000394 13 6 -0.000000691 0.000000095 0.000000243 14 6 -0.000000457 0.000000010 0.000000743 15 6 -0.000000858 0.000000074 0.000000605 16 6 0.000000269 -0.000000194 0.000000799 17 6 0.000001329 -0.000000444 0.000001113 18 6 0.000001185 -0.000000341 0.000000401 19 6 0.000002790 -0.000000192 -0.000001991 20 6 0.000001750 -0.000000379 -0.000000133 21 6 0.000002445 -0.000000587 0.000000149 22 6 0.000003113 -0.000000675 -0.000000526 23 6 0.000002826 -0.000000534 -0.000000972 24 6 0.000002010 -0.000000309 -0.000000997 25 6 0.000001647 -0.000000261 -0.000000745 26 6 -0.000001380 0.000000329 0.000000209 27 6 -0.000001746 0.000000451 -0.000000360 28 6 -0.000002382 0.000000617 -0.000000375 29 6 -0.000002731 0.000000581 0.000000203 30 6 -0.000002397 0.000000428 0.000000769 31 6 -0.000001758 0.000000283 0.000000778 32 1 -0.000000562 0.000000353 -0.000001390 33 1 -0.000001077 0.000000149 0.000000618 34 1 -0.000000006 0.000000084 -0.000000417 35 1 -0.000000660 -0.000000046 0.000001234 36 1 0.000001819 -0.000000627 0.000001341 37 1 0.000002581 -0.000000662 0.000000514 38 1 0.000003405 -0.000000693 -0.000000440 39 1 0.000001807 -0.000000116 -0.000001761 40 1 0.000001046 -0.000000093 -0.000000895 41 1 -0.000001487 0.000000450 -0.000000785 42 1 -0.000003251 0.000000711 0.000000168 43 1 -0.000002600 0.000000391 0.000001197 44 1 -0.000000313 -0.000000079 0.000000859 45 1 0.000000253 -0.000000101 0.000000193 46 1 -0.000000695 0.000000134 0.000000127 47 1 -0.000000708 0.000000009 0.000000988 48 1 -0.000001370 0.000000203 0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003621 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000516 RMS 0.000000043 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 Trust test= 0.00D+00 RLast= 7.82D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 Eigenvalues --- 0.00167 0.00220 0.00314 0.00578 0.00626 Eigenvalues --- 0.00701 0.00809 0.00983 0.01297 0.01508 Eigenvalues --- 0.01759 0.01857 0.01893 0.01955 0.01990 Eigenvalues --- 0.02051 0.02120 0.02130 0.02163 0.02173 Eigenvalues --- 0.02198 0.02205 0.02207 0.02218 0.02229 Eigenvalues --- 0.02242 0.02251 0.02271 0.02335 0.02444 Eigenvalues --- 0.02660 0.02996 0.03806 0.04383 0.04617 Eigenvalues --- 0.04996 0.05239 0.05283 0.05401 0.05597 Eigenvalues --- 0.05729 0.05847 0.06527 0.06864 0.07095 Eigenvalues --- 0.07796 0.08236 0.08684 0.09147 0.12318 Eigenvalues --- 0.12865 0.14808 0.15165 0.15404 0.15670 Eigenvalues --- 0.15853 0.15905 0.15974 0.15995 0.16010 Eigenvalues --- 0.16027 0.16063 0.16303 0.16428 0.17895 Eigenvalues --- 0.19213 0.19304 0.20423 0.20586 0.21461 Eigenvalues --- 0.21734 0.22206 0.22702 0.23075 0.23394 Eigenvalues --- 0.23595 0.24029 0.24749 0.24906 0.24997 Eigenvalues --- 0.25135 0.25332 0.26037 0.26577 0.27019 Eigenvalues --- 0.28428 0.28895 0.30137 0.30365 0.31177 Eigenvalues --- 0.32389 0.33540 0.33921 0.34383 0.34492 Eigenvalues --- 0.34531 0.34663 0.34762 0.34981 0.35327 Eigenvalues --- 0.35400 0.35461 0.35510 0.35523 0.35551 Eigenvalues --- 0.35934 0.35978 0.36099 0.36879 0.37053 Eigenvalues --- 0.38216 0.39230 0.40412 0.41813 0.42257 Eigenvalues --- 0.42720 0.43188 0.44091 0.45353 0.45709 Eigenvalues --- 0.45942 0.46657 0.47079 0.47256 0.48245 Eigenvalues --- 0.48951 0.49473 0.49708 0.50259 0.50451 Eigenvalues --- 0.51768 0.51881 0.53157 0.54563 0.57157 Eigenvalues --- 0.62156 0.62943 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.22756520D-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= 1.66728370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000409 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 3.29416 0.00000 0.00000 0.00000 0.00000 3.29416 R2 3.23668 -0.00000 0.00000 -0.00000 -0.00000 3.23668 R3 2.57245 -0.00000 0.00000 -0.00000 -0.00000 2.57245 R4 2.54555 0.00000 0.00000 0.00000 0.00000 2.54555 R5 2.66342 0.00000 0.00000 0.00000 0.00000 2.66342 R6 1.83972 -0.00000 0.00000 -0.00000 -0.00000 1.83972 R7 2.56742 -0.00000 0.00000 -0.00000 -0.00000 2.56742 R8 2.55107 0.00000 0.00000 0.00000 0.00000 2.55107 R9 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R10 2.50702 -0.00000 0.00000 -0.00000 -0.00000 2.50702 R11 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46975 -0.00000 0.00000 -0.00000 -0.00000 2.46975 R14 2.60577 0.00000 0.00000 0.00000 0.00000 2.60577 R15 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.93195 -0.00000 0.00000 0.00000 0.00000 2.93195 R19 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95548 -0.00000 0.00000 -0.00000 -0.00000 2.95548 R22 2.87126 0.00000 0.00000 0.00000 0.00000 2.87126 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59901 0.00000 0.00000 -0.00000 -0.00000 2.59901 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76612 0.00000 0.00000 -0.00000 -0.00000 2.76612 R32 2.69119 -0.00000 0.00000 -0.00000 -0.00000 2.69119 R33 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R34 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05144 0.00000 0.00000 -0.00000 -0.00000 2.05144 R37 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R40 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R44 2.63628 -0.00000 0.00000 -0.00000 -0.00000 2.63628 R45 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R46 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R47 2.62050 0.00000 0.00000 -0.00000 -0.00000 2.62050 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61731 -0.00000 0.00000 0.00000 0.00000 2.61731 R51 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 A1 1.55961 0.00000 0.00000 0.00000 0.00000 1.55961 A2 1.85637 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -1.85464 D66 1.28222 -0.00000 0.00000 -0.00000 -0.00000 1.28222 D67 0.22732 -0.00000 0.00000 -0.00000 -0.00000 0.22732 D68 -2.91900 -0.00000 0.00000 -0.00000 -0.00000 -2.91901 D69 -0.00815 0.00000 0.00000 0.00000 0.00000 -0.00815 D70 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D71 3.11546 -0.00000 0.00000 -0.00000 -0.00000 3.11546 D72 -0.01796 0.00000 0.00000 0.00000 0.00000 -0.01796 D73 3.00469 -0.00000 0.00000 -0.00000 -0.00000 3.00469 D74 -0.13759 -0.00000 0.00000 -0.00000 -0.00000 -0.13759 D75 -0.14549 -0.00000 0.00000 -0.00000 -0.00000 -0.14550 D76 2.99541 -0.00000 0.00000 -0.00000 -0.00000 2.99541 D77 3.13635 -0.00000 0.00000 -0.00000 -0.00000 3.13635 D78 -0.01680 -0.00000 0.00000 -0.00000 -0.00000 -0.01680 D79 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D80 3.12547 -0.00000 0.00000 -0.00000 -0.00000 3.12547 D81 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D82 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D83 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D84 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D85 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D86 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D87 -3.12735 -0.00000 0.00000 -0.00000 -0.00000 -3.12735 D88 0.00890 -0.00000 0.00000 -0.00000 -0.00000 0.00890 D89 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00416 0.00000 0.00000 0.00000 0.00000 0.00416 D92 -3.13587 0.00000 0.00000 0.00000 0.00000 -3.13587 D93 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D94 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D95 -0.00182 -0.00000 0.00000 -0.00000 -0.00000 -0.00182 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D100 0.00433 0.00000 0.00000 0.00000 0.00000 0.00433 D101 -3.12288 -0.00000 0.00000 0.00000 0.00000 -3.12288 D102 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D103 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D104 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D105 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D106 3.12246 0.00000 0.00000 -0.00000 -0.00000 3.12246 D107 -3.10820 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D108 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D109 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D110 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D112 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D113 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D114 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D115 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D116 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D117 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D118 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D119 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 3.11380 0.00000 0.00000 0.00000 0.00000 3.11380 D122 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D123 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D124 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-9.704591D-13 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7432 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7128 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3613 -DE/DX = 0.0 ! ! R4 R(3,28) 1.347 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4094 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9735 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3586 -DE/DX = 0.0 ! ! R8 R(5,11) 1.35 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4453 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3267 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3594 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3224 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3069 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3789 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1691 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0819 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5515 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0921 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0927 -DE/DX = 0.0 ! ! R21 R(13,14) 1.564 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5194 -DE/DX = 0.0 ! ! R23 R(14,15) 1.528 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5002 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0946 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0925 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0924 -DE/DX = 0.0 ! ! R28 R(15,48) 1.093 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3753 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0804 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4638 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4241 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4041 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4034 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3835 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0856 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4044 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0847 -DE/DX = 0.0 ! ! R39 R(23,24) 1.403 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3849 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0846 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3956 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3951 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3867 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0825 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3867 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3908 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0837 -DE/DX = 0.0 ! ! R50 R(30,31) 1.385 -DE/DX = 0.0 ! ! R51 R(30,43) 1.084 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.359 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.3619 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7416 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.5618 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.3364 -DE/DX = 0.0 ! ! A6 A(5,6,10) 101.661 -DE/DX = 0.0 ! ! A7 A(10,7,11) 101.915 -DE/DX = 0.0 ! ! A8 A(16,8,18) 111.9881 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.9505 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.0814 -DE/DX = 0.0 ! ! A11 A(7,10,32) 122.9654 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.7272 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.3613 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.9035 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.8666 -DE/DX = 0.0 ! ! A16 A(5,12,44) 107.5633 -DE/DX = 0.0 ! ! A17 A(5,12,45) 108.0684 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.6929 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.1329 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.3871 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8706 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.361 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.8102 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.0031 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.4073 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3743 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.1535 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.329 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6913 -DE/DX = 0.0 ! ! A30 A(15,14,16) 110.2219 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.1532 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2023 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.2865 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.7615 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6463 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.5208 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.3104 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2363 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.8507 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.5859 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.5629 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.706 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.4617 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8245 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0943 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6682 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.2359 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2259 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.1483 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.6258 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9739 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1223 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9006 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8986 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3641 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.7366 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.109 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.241 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.6499 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.9297 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.732 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3382 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9216 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.1833 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8941 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6235 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3555 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0047 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.8791 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7139 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4064 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5917 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8723 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.536 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1649 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.33 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5044 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1579 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4972 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3441 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.0308 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6959 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.256 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9449 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0385 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0019 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.7511 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.2613 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.8072 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 69.6701 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -50.5575 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -170.5609 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.5948 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 174.2461 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.7393 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.7728 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -173.8401 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 7.1264 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -77.5736 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 160.0329 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 43.207 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 94.8013 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -27.5922 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -144.4181 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2879 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.1417 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1315 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.5493 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.514 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.4931 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2596 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.9902 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.4719 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.963 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 69.8241 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) -169.1282 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -47.7286 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) -169.5534 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -48.5057 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 72.8939 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -50.3477 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 70.7 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) -167.9004 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -56.7849 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 65.804 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -176.3022 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -177.5324 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -54.9436 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 62.9502 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 61.0478 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -176.3633 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -58.4695 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) 0.8975 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -177.5916 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 120.3199 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -58.1691 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -119.0973 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 62.4136 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.4871 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.6396 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.3286 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.1636 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.989 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.0207 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.1288 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.7186 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.3131 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 130.6035 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -49.6677 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -106.2631 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 73.4658 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 13.0244 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -167.2467 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.4669 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.9985 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.5025 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.0291 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 172.1559 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -7.8836 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -8.3363 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 171.6243 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.6998 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -0.9625 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.2613 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 179.0764 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.7824 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.133 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.1791 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8286 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.1616 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8553 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.184 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.5097 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9341 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0236 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.2384 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.672 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9853 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0907 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1044 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.999 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) 0.0012 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6458 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8951 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2481 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.9277 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.7913 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.3602 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.3588 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) 0.4537 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.9039 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -178.087 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.3632 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9531 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0708 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.33 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.6461 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.7383 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0518 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.2377 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9243 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.2393 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.4248 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.922 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.2579 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 178.4075 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.062 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -1.264 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.7335 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119139 6.732516 2 9 0 -1.803773 10.940495 2.996055 3 9 0 2.389826 9.349993 -0.061228 4 8 0 1.184743 8.320881 4.460771 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051874 5.318092 7 7 0 2.220248 12.969415 4.100027 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539810 3.964052 12.103403 10 6 0 3.003849 12.093692 4.783390 11 6 0 1.024063 12.419381 4.223707 12 6 0 0.045831 10.324105 5.215891 13 6 0 0.056654 9.131726 4.223249 14 6 0 -1.257234 8.303653 4.407636 15 6 0 -1.270193 7.079250 3.493594 16 6 0 -1.411892 7.883537 5.839436 17 6 0 -2.157584 7.392681 8.099640 18 6 0 -0.862688 7.023907 7.818928 19 6 0 2.790179 4.486668 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219874 10.101287 22 6 0 0.645794 5.601360 10.966850 23 6 0 1.875801 5.122806 10.486942 24 6 0 2.198797 5.276643 9.130310 25 6 0 1.304630 5.896007 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251477 1.988596 28 6 0 1.342938 9.736415 0.693249 29 6 0 0.407535 10.602377 0.147272 30 6 0 -0.664470 10.996176 0.941097 31 6 0 -0.760945 10.509901 2.234352 32 1 0 4.070346 12.227337 4.902230 33 1 0 0.090702 12.798654 3.829359 34 1 0 1.032283 7.882794 5.316701 35 1 0 -2.099168 8.953713 4.149171 36 1 0 -2.714832 7.264421 9.016370 37 1 0 -1.179101 6.595646 10.492200 38 1 0 0.396905 5.487939 12.016531 39 1 0 3.148572 4.907456 8.758165 40 1 0 1.552448 6.009479 7.223282 41 1 0 1.997058 8.581104 2.381971 42 1 0 0.521068 10.960456 -0.869284 43 1 0 -1.421843 11.678355 0.572187 44 1 0 -0.907441 10.855143 5.170802 45 1 0 0.181783 9.945577 6.231837 46 1 0 -0.407541 6.442084 3.701686 47 1 0 -2.179266 6.492770 3.644794 48 1 0 -1.228692 7.381410 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806421 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669829 4.235446 4.791636 0.000000 5 N 5.390529 3.511871 5.527332 3.005356 0.000000 6 N 6.195252 4.786568 5.642124 3.102068 1.358620 7 N 7.521478 4.639829 5.517700 4.776116 2.198799 8 N 2.566950 5.242648 7.467061 2.832994 4.553548 9 N 9.351855 12.655767 13.353242 9.107037 10.522620 10 C 7.371355 5.257153 5.601360 4.200873 2.081944 11 C 6.333108 3.419195 5.444917 4.108494 1.349967 12 C 3.972751 2.954428 5.855868 2.424920 1.445254 13 C 4.000768 2.870338 4.883449 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767844 3.929563 5.584691 2.916126 5.039250 16 C 1.743192 4.193254 7.170871 2.972289 4.316164 17 C 1.712778 6.225652 9.545144 5.027332 5.968513 18 C 2.547732 6.283742 8.836650 4.141417 5.495394 19 C 8.185857 11.530425 12.433131 8.066909 9.504884 20 C 3.980545 7.573193 9.575707 4.831143 6.284405 21 C 4.689027 8.672843 10.953685 6.185118 7.344652 22 C 6.064040 9.901531 11.777623 7.072151 8.287486 23 C 6.766773 10.173404 11.375289 6.857111 8.319873 24 C 6.303004 9.258988 10.055498 5.665711 7.401318 25 C 4.991266 7.934450 9.086667 4.519701 6.333490 26 C 5.212536 2.375383 3.627741 2.352383 2.869705 27 C 6.393412 3.626859 2.350610 2.642181 3.596461 28 C 7.550393 4.080994 1.347045 4.027777 4.537798 29 C 7.772224 3.622122 2.354021 4.941210 4.900573 30 C 6.839012 2.350311 3.611551 4.792171 4.388053 31 C 5.521166 1.361283 4.067239 3.678920 3.379328 32 H 8.287189 6.308308 5.978225 4.876679 3.123476 33 H 6.261981 2.781400 5.684708 4.652533 2.134586 34 H 4.176943 4.772645 5.737396 0.973540 3.421776 35 H 2.827727 2.316082 6.167298 3.358816 4.033116 36 H 2.444855 7.112506 10.621202 6.089029 6.869032 37 H 4.402769 8.686779 11.475997 6.703904 7.605723 38 H 6.756448 10.767653 12.835866 8.107759 9.165111 39 H 7.133432 9.701814 9.904218 5.828867 7.706017 40 H 4.942602 7.310854 8.057563 3.620670 5.761754 41 H 6.559473 4.515544 2.591270 2.246994 3.837712 42 H 8.803278 4.510668 2.595920 5.984756 5.857771 43 H 7.264569 2.562312 4.511242 5.760903 5.065350 44 H 3.722406 2.353767 6.364871 3.362122 2.057698 45 H 3.608892 3.924612 6.695733 2.604273 2.064520 46 H 4.261738 4.762675 5.517311 2.577102 5.221341 47 H 3.561550 4.510445 6.540254 3.914634 5.947737 48 H 4.657980 3.647274 4.821305 3.282497 5.187662 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856034 6.720894 0.000000 9 N 9.880385 12.119895 7.633396 0.000000 10 C 1.326660 1.359378 6.163304 10.952666 0.000000 11 C 2.215242 1.322381 5.802419 11.828406 2.082995 12 C 2.447473 3.601515 3.330016 10.004798 3.473956 13 C 3.207065 4.407288 2.986696 10.046594 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695356 6.873499 3.149658 10.342601 6.713840 16 C 4.969038 6.487229 1.306935 8.894887 6.191882 17 C 6.459075 8.140165 2.311142 7.761824 7.728998 18 C 5.744221 7.660535 1.378913 6.863048 7.061680 19 C 8.941316 11.189119 6.481600 1.169066 10.067379 20 C 6.237572 8.344116 2.458080 5.399326 7.546451 21 C 7.286040 9.360427 3.740118 4.834659 8.561282 22 C 8.038986 10.194136 4.881402 3.513952 9.270705 23 C 7.881969 10.123270 5.089519 2.593180 9.077238 24 C 6.922375 9.191461 4.239566 3.515750 8.125022 25 C 6.039191 8.263499 2.856004 4.837379 7.312744 26 C 3.643246 4.128040 4.446671 11.409490 4.248030 27 C 3.952119 4.385783 5.226630 11.642116 4.357478 28 C 4.918928 4.777876 6.574990 12.974515 5.004461 29 C 5.552609 4.951068 7.235639 14.029526 5.518919 30 C 5.332184 4.711063 6.699509 13.846437 5.424419 31 C 4.435198 4.291557 5.366327 12.599318 4.814526 32 H 2.100168 2.148738 6.885949 10.973616 1.081388 33 H 3.241929 2.153459 6.144768 12.585958 3.145405 34 H 3.443891 5.363327 2.010192 8.228217 4.680081 35 H 5.082798 5.897935 3.324712 10.952836 6.025155 36 H 7.347316 9.004022 3.354551 7.716395 8.599029 37 H 7.700593 9.645745 4.088898 5.638207 8.961925 38 H 8.930877 11.043918 5.844187 3.493941 10.136590 39 H 7.083652 9.357095 4.875632 3.497670 8.213512 40 H 5.453525 7.657767 2.495828 5.652342 6.713962 41 H 3.856478 4.717923 4.988229 10.872143 4.372495 42 H 6.461342 5.622915 8.310418 15.045035 6.277033 43 H 6.113333 5.232333 7.451140 14.734226 6.123192 44 H 3.296974 3.924174 3.825354 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029412 3.830986 46 H 5.624529 7.047695 2.957847 9.607865 6.689420 47 H 6.661498 7.842824 3.453825 10.519045 7.715660 48 H 5.895607 6.772262 4.157421 11.301403 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427034 1.551523 0.000000 14 C 4.709285 2.536431 1.563970 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515285 1.500156 2.483934 17 C 7.100242 4.665221 4.790984 3.907863 4.701208 18 C 6.752525 4.300293 4.268137 3.664742 4.344841 19 C 10.824860 8.918111 8.954650 8.915428 9.236509 20 C 7.604729 5.292655 5.291704 4.925257 5.461589 21 C 8.635640 6.386919 6.566385 6.147952 6.742716 22 C 9.596795 7.465775 7.634573 7.344875 7.855235 23 C 9.653681 7.627993 7.656015 7.542655 7.914029 24 C 8.744910 6.740535 6.597703 6.588671 6.859727 25 C 7.683108 5.526186 5.331795 5.225053 5.556329 26 C 3.246002 2.521869 1.519405 2.531644 3.014472 27 C 3.883237 3.605630 2.533142 3.606132 3.647278 28 C 4.445686 4.741536 3.805401 4.755036 4.661643 29 C 4.505435 5.089123 4.347359 5.119208 5.140532 30 C 3.956285 4.385211 3.843009 4.429214 4.714281 31 C 3.284798 3.094347 2.554124 3.136399 3.689769 32 H 3.126838 4.462892 5.114055 6.634986 7.550392 33 H 1.081907 2.836878 3.688180 4.728252 5.888663 34 H 4.666404 2.635005 1.925440 2.499081 3.044798 35 H 4.665939 2.759871 2.164427 1.094640 2.151881 36 H 7.970105 5.605940 5.843113 4.944191 5.711595 37 H 8.835374 6.575812 6.874484 6.320230 7.015886 38 H 10.448269 8.352273 8.609773 8.280079 8.829040 39 H 9.027949 7.177381 6.926029 7.062038 7.208182 40 H 7.096723 4.991544 4.581050 4.591885 4.798154 41 H 4.367044 3.856999 2.731054 3.843268 3.763802 42 H 5.321656 6.136786 5.430822 6.169833 6.107952 43 H 4.457036 5.054903 4.690579 5.111397 5.450631 44 H 2.659800 1.092136 2.190320 2.686053 4.147528 45 H 3.295714 1.092663 2.170814 2.845065 4.221616 46 H 6.168474 4.191474 2.778791 2.164666 1.092452 47 H 6.761744 4.700907 3.506855 2.170568 1.092352 48 H 5.798582 4.238802 2.807414 2.169643 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226877 1.375336 0.000000 19 C 7.735016 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723099 3.010713 2.499012 3.714601 1.404093 22 C 5.977690 4.391884 3.769425 2.450901 2.425881 23 C 6.326917 5.207661 4.269871 1.424115 2.806147 24 C 5.537402 4.951560 3.761029 2.451353 2.425935 25 C 4.153571 3.775848 2.485083 3.716283 1.403406 26 C 3.852336 6.212164 5.755862 10.343489 6.781645 27 C 4.873577 7.236566 6.587200 10.638900 7.431945 28 C 6.124172 8.520644 7.937115 11.989098 8.813138 29 C 6.565298 8.951097 8.559979 13.004780 9.582455 30 C 5.851571 8.152257 7.944984 12.773383 9.095205 31 C 4.507566 6.787434 6.584072 11.507730 7.753432 32 H 7.057046 8.507905 7.740649 10.170744 8.059787 33 H 5.518747 7.246698 7.083313 11.545645 8.085256 34 H 2.499448 4.261479 3.254188 7.163656 3.862320 35 H 2.115330 4.248110 4.326680 9.801133 5.695620 36 H 3.489107 1.080449 2.218592 6.601570 2.937630 37 H 4.833329 2.705002 2.725785 4.580503 2.163291 38 H 6.867834 5.049307 4.643882 2.672603 3.409497 39 H 6.178501 5.896210 4.631602 2.673853 3.409481 40 H 3.770204 4.055316 2.686399 4.591471 2.151778 41 H 4.905263 7.166947 6.337469 9.912357 7.000304 42 H 7.629592 10.017274 9.638269 14.034362 10.657042 43 H 6.491891 8.693150 8.630863 13.643548 9.852466 44 H 3.087391 4.704210 4.657569 9.628751 5.810780 45 H 2.635486 3.934285 3.485102 7.940276 4.364389 46 H 2.767035 4.827865 4.182984 8.539177 5.062356 47 H 2.709160 4.544883 4.408954 9.405560 5.572300 48 H 3.437284 5.731460 5.399260 10.211814 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426961 1.403012 0.000000 25 C 2.414357 2.788826 2.413603 1.384946 0.000000 26 C 8.076064 9.126252 9.080036 7.953351 6.729251 27 C 8.786545 9.710290 9.469293 8.228963 7.124396 28 C 10.167529 11.096466 10.839084 9.581547 8.497251 29 C 10.895243 11.921837 11.793654 10.595614 9.433061 30 C 10.339413 11.460216 11.492284 10.391081 9.145836 31 C 8.975845 10.115790 10.201885 9.148841 7.875294 32 H 9.038099 9.613051 9.299430 8.348144 7.687472 33 H 9.095378 10.151499 10.316425 9.440593 8.298576 34 H 5.222339 6.105612 5.921186 4.764073 3.572307 35 H 6.809046 8.077984 8.404973 7.536916 6.159678 36 H 2.898210 4.226576 5.274751 5.301697 4.310590 37 H 1.085575 2.131698 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873537 39 H 3.872940 3.409353 2.157543 1.084834 2.147722 40 H 3.396351 3.873355 3.397384 2.142795 1.084555 41 H 8.376253 9.187215 8.812779 7.516664 6.511050 42 H 11.975129 12.993441 12.840456 11.623785 10.480673 43 H 11.045303 12.216955 12.334992 11.284166 10.008605 44 H 6.800198 7.975522 8.298642 7.513061 6.253808 45 H 5.387974 6.442660 6.650919 5.853924 4.671859 46 H 6.405684 7.389109 7.279686 6.133613 4.911915 47 H 6.747353 7.898612 8.070647 7.123010 5.823592 48 H 7.807941 8.906281 8.912275 7.802880 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.408123 1.386708 0.000000 29 C 2.828091 2.431949 1.386709 0.000000 30 C 2.446143 2.789602 2.382880 1.390838 0.000000 31 C 1.395060 2.379525 2.720221 2.393700 1.385019 32 H 5.137271 5.033451 5.599908 6.218225 6.294826 33 H 3.331190 4.159327 4.558574 4.299045 3.487302 34 H 3.189996 3.604750 4.990864 5.874474 5.631876 35 H 2.728789 3.991328 4.940052 5.001685 4.064695 36 H 7.256383 8.307046 9.583872 9.977576 9.129075 37 H 8.385500 9.232231 10.594553 11.206643 10.528679 38 H 10.114414 10.744327 12.131003 12.924276 12.415009 39 H 8.172409 8.265990 9.571940 10.681428 10.616890 40 H 5.888071 6.165054 7.521653 8.513252 8.321521 41 H 2.148822 1.082532 2.148115 3.406760 3.872005 42 H 3.911607 3.407361 2.148315 1.083741 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084009 44 H 2.881514 4.162339 5.134612 5.198933 4.239024 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367961 3.681516 4.792441 5.532292 5.331662 47 H 4.013161 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133151 3.901838 4.280966 3.955185 31 32 33 34 35 31 C 0.000000 32 H 5.780012 0.000000 33 H 2.916803 4.161133 0.000000 34 H 4.429247 5.317582 5.221536 0.000000 35 H 2.806973 7.024715 4.436370 3.509413 0.000000 36 H 7.768307 9.359238 8.087264 5.301962 5.188678 37 H 9.148131 9.514221 9.191472 5.773453 6.829424 38 H 11.056751 10.465512 10.980442 7.143302 8.951946 39 H 9.446261 8.324576 9.793606 5.017469 8.071791 40 H 7.105984 7.098510 7.729703 2.723037 5.608295 41 H 3.368772 4.893388 4.849418 3.167186 4.476707 42 H 3.388084 6.892948 5.063737 6.928185 6.006458 43 H 2.136554 7.015326 3.761918 6.552818 4.547225 44 H 2.960302 5.170436 2.563784 3.552277 2.465640 45 H 4.145731 4.700554 3.730985 2.411617 3.244076 46 H 4.338790 7.413632 6.377345 2.599425 3.061066 47 H 4.487575 8.574617 6.704550 3.878335 2.513375 48 H 3.170203 7.589855 5.745142 3.689988 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324670 4.958389 4.304135 0.000000 40 H 4.795802 4.300090 4.958076 2.473446 0.000000 41 H 8.243228 8.933411 10.244652 7.448324 5.499929 42 H 11.038925 12.289241 14.000289 11.671776 9.542826 43 H 9.615553 11.148969 13.137812 11.564774 9.231447 44 H 5.563124 6.821613 8.796148 8.043345 5.808975 45 H 4.830383 5.587910 7.306127 6.369210 4.284221 46 H 5.851982 6.835932 8.407983 6.369380 4.053436 47 H 5.453082 6.920829 8.816594 7.552856 5.192767 48 H 6.739348 8.086654 9.892514 8.071556 5.697263 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955518 2.523513 0.000000 44 H 4.624385 6.207605 4.699951 0.000000 45 H 4.469729 7.181296 6.132354 1.771868 0.000000 46 H 3.478384 6.493979 6.183939 4.677958 4.361585 47 H 4.837101 6.901371 6.074940 4.793385 4.918253 48 H 3.442176 5.181587 4.690906 4.427829 4.786687 46 47 48 46 H 0.000000 47 H 1.773362 0.000000 48 H 1.771577 1.770667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420621 0.0696811 0.0645518 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.59381 -24.54511 -24.53170 -18.99301 -14.28187 Alpha occ. eigenvalues -- -14.21535 -14.21492 -14.19612 -14.18535 -10.15841 Alpha occ. eigenvalues -- -10.15474 -10.15398 -10.14887 -10.12853 -10.12376 Alpha occ. eigenvalues -- -10.11954 -10.11585 -10.11152 -10.11104 -10.10767 Alpha occ. eigenvalues -- -10.10445 -10.10173 -10.09555 -10.09518 -10.09472 Alpha occ. eigenvalues -- -10.08958 -10.08703 -10.08613 -10.08426 -10.08018 Alpha occ. eigenvalues -- -10.06680 -7.94795 -5.85939 -5.85523 -5.85136 Alpha occ. eigenvalues -- -1.21508 -1.20539 -1.04467 -1.01513 -0.95300 Alpha occ. eigenvalues -- -0.87562 -0.87240 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-0.270997 6 N -0.297668 7 N -0.517620 8 N -0.543748 9 N -0.519419 10 C 0.189263 11 C 0.250597 12 C -0.087317 13 C 0.301778 14 C -0.146638 15 C -0.370371 16 C 0.073754 17 C -0.415933 18 C 0.308630 19 C 0.270616 20 C 0.071411 21 C -0.161427 22 C -0.136563 23 C 0.060383 24 C -0.132355 25 C -0.147406 26 C -0.033603 27 C -0.215934 28 C 0.422583 29 C -0.213019 30 C -0.206293 31 C 0.367005 32 H 0.167226 33 H 0.184477 34 H 0.362006 35 H 0.146503 36 H 0.208400 37 H 0.153777 38 H 0.182809 39 H 0.183475 40 H 0.164105 41 H 0.188843 42 H 0.181826 43 H 0.183972 44 H 0.162267 45 H 0.165143 46 H 0.146244 47 H 0.144696 48 H 0.141750 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.324824 2 F -0.338460 3 F -0.334001 4 O -0.257586 5 N -0.270997 6 N -0.297668 7 N -0.517620 8 N -0.543748 9 N -0.519419 10 C 0.356489 11 C 0.435073 12 C 0.240093 13 C 0.301778 14 C -0.000136 15 C 0.062319 16 C 0.073754 17 C -0.207532 18 C 0.308630 19 C 0.270616 20 C 0.071411 21 C -0.007651 22 C 0.046247 23 C 0.060383 24 C 0.051120 25 C 0.016699 26 C -0.033603 27 C -0.027091 28 C 0.422583 29 C -0.031192 30 C -0.022321 31 C 0.367005 Electronic spatial extent (au): = 100251.8574 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.0624 Y= 0.7187 Z= -2.1567 Tot= 10.3160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.4075 YY= -197.6992 ZZ= -224.3721 XY= -80.4203 XZ= -78.0389 YZ= 6.8555 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.0854 YY= 7.7937 ZZ= -18.8791 XY= -80.4203 XZ= -78.0389 YZ= 6.8555 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -257.2397 YYY= -5168.0154 ZZZ= -3842.0334 XYY= -841.2370 XXY= -1607.0623 XXZ= -1169.2861 XZZ= -895.5992 YZZ= -1431.8840 YYZ= -1051.7726 XYZ= -467.5260 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3610.0506 YYYY= -95657.9275 ZZZZ= -58648.4604 XXXY= -1802.1456 XXXZ= -2316.9420 YYYX= -10010.9156 YYYZ= -25295.7464 ZZZX= -11210.8777 ZZZY= -22589.2853 XXYY= -15329.6476 XXZZ= -10434.8006 YYZZ= -20411.5780 XXYZ= -8024.4715 YYXZ= -4102.1261 ZZXY= -4649.2625 N-N= 3.124585026159D+03 E-N=-1.045142610528D+04 KE= 1.783682146153D+03 THE CAUTIOUS SELDOM ERR...CONFUCIUS Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Thu Jan 11 20:22:35 2024. Job cpu time: 2 days 12 hours 20 minutes 52.5 seconds. Elapsed time: 0 days 15 hours 7 minutes 31.5 seconds. File lengths (MBytes): RWF= 390 Int= 0 D2E= 0 Chk= 29 Scr= 1